For BMRB entry 18953: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 171.995 10.787 RESID 2 (G): CA 43.547 43.547 45.558 -2.011 RESID 3 (K): N 120.153 120.153 121.157 -1.004 RESID 3 (K): HA 5.015 5.015 4.654 0.361 RESID 3 (K): C 179.140 179.140 173.640 5.500 RESID 3 (K): CA 57.310 57.310 55.480 1.830 RESID 3 (K): CB 35.698 35.698 36.677 -0.979 RESID 3 (K): H 8.398 8.398 8.025 0.373 RESID 4 (I): N 129.769 129.769 124.570 5.199 RESID 4 (I): HA 4.606 4.606 5.003 -0.397 RESID 4 (I): C 180.618 180.618 173.054 7.564 RESID 4 (I): CA 58.400 58.400 58.958 -0.558 RESID 4 (I): CB 41.019 41.019 41.595 -0.576 RESID 4 (I): H 8.871 8.871 8.394 0.477 RESID 5 (I): N 125.103 125.103 127.701 -2.598 RESID 5 (I): HA 4.508 4.508 4.912 -0.404 RESID 5 (I): C 177.516 177.516 174.654 2.862 RESID 5 (I): CA 60.829 60.829 59.406 1.423 RESID 5 (I): CB 40.417 40.417 40.533 -0.116 RESID 5 (I): H 8.788 8.788 8.922 -0.134 RESID 6 (F): N 125.558 125.558 125.447 0.111 RESID 6 (F): HA 4.623 4.623 4.658 -0.035 RESID 6 (F): C 176.512 176.512 174.536 1.976 RESID 6 (F): CA 57.219 57.219 56.817 0.402 RESID 6 (F): CB 41.483 41.483 40.801 0.682 RESID 6 (F): H 8.540 8.540 9.118 -0.578 RESID 7 (Y): N 120.647 120.647 120.546 0.101 RESID 7 (Y): HA 5.171 5.171 4.986 0.185 RESID 7 (Y): C 173.898 173.898 175.704 -1.806 RESID 7 (Y): CA 57.446 57.446 57.027 0.419 RESID 7 (Y): CB 39.310 39.310 41.607 -2.297 RESID 7 (Y): H 8.889 8.889 9.265 -0.376 RESID 8 (E): N 122.007 122.007 123.323 -1.316 RESID 8 (E): HA 4.181 4.181 3.991 0.190 RESID 8 (E): C 174.881 174.881 176.862 -1.981 RESID 8 (E): CA 60.066 60.066 58.186 1.880 RESID 8 (E): CB 32.052 32.052 30.595 1.457 RESID 8 (E): H 8.756 8.756 8.493 0.263 RESID 9 (D): N 114.203 114.203 118.153 -3.950 RESID 9 (D): HA 5.222 5.222 4.607 0.615 RESID 9 (D): CA 52.366 52.366 54.013 -1.647 RESID 9 (D): CB 43.436 43.436 42.275 1.161 RESID 9 (D): H 7.977 7.977 7.995 -0.018 RESID 11 (N): HA 3.119 3.119 4.692 -1.573 RESID 11 (N): CA 56.660 56.660 53.139 3.521 RESID 11 (N): CB 35.050 35.050 36.965 -1.915 RESID 13 (G): C 178.281 178.281 174.027 4.254 RESID 13 (G): CA 44.446 44.446 44.390 0.056 RESID 14 (G): N 105.348 105.348 107.424 -2.076 RESID 14 (G): C 176.463 176.463 174.145 2.318 RESID 14 (G): CA 45.111 45.111 45.031 0.080 RESID 14 (G): H 8.261 8.261 8.211 0.050 RESID 15 (R): N 119.637 119.637 124.909 -5.272 RESID 15 (R): HA 4.211 4.211 4.191 0.020 RESID 15 (R): C 176.574 176.574 176.034 0.540 RESID 15 (R): CA 57.332 57.332 56.144 1.188 RESID 15 (R): CB 31.412 31.412 30.397 1.015 RESID 15 (R): H 8.579 8.579 8.211 0.368 RESID 16 (Y): N 114.846 114.846 122.032 -7.186 RESID 16 (Y): HA 5.858 5.858 5.152 0.706 RESID 16 (Y): C 176.510 176.510 174.813 1.697 RESID 16 (Y): CA 54.613 54.613 54.980 -0.367 RESID 16 (Y): CB 42.418 42.418 40.752 1.666 RESID 16 (Y): H 7.617 7.617 7.589 0.028 RESID 17 (H): N 118.443 118.443 119.110 -0.667 RESID 17 (H): HA 4.810 4.810 4.889 -0.079 RESID 17 (H): C 177.970 177.970 173.923 4.047 RESID 17 (H): CA 55.562 55.562 55.712 -0.150 RESID 17 (H): CB 33.604 33.604 33.109 0.495 RESID 17 (H): H 8.785 8.785 8.684 0.101 RESID 18 (E): N 126.223 126.223 125.120 1.103 RESID 18 (E): HA 4.838 4.838 4.642 0.196 RESID 18 (E): C 176.504 176.504 175.440 1.064 RESID 18 (E): CA 55.099 55.099 56.198 -1.099 RESID 18 (E): CB 32.122 32.122 30.775 1.347 RESID 18 (E): H 8.529 8.529 8.777 -0.248 RESID 19 (C): N 121.383 121.383 122.611 -1.228 RESID 19 (C): HA 4.657 4.657 4.818 -0.161 RESID 19 (C): C 178.018 178.018 174.341 3.677 RESID 19 (C): CA 58.777 58.777 57.392 1.385 RESID 19 (C): CB 29.812 29.812 30.737 -0.925 RESID 19 (C): H 9.163 9.163 9.210 -0.047 RESID 20 (M): N 126.877 126.877 118.432 8.445 RESID 20 (M): HA 5.295 5.295 4.730 0.565 RESID 20 (M): C 176.776 176.776 174.783 1.993 RESID 20 (M): CA 55.260 55.260 55.379 -0.119 RESID 20 (M): CB 33.370 33.370 34.406 -1.036 RESID 20 (M): H 8.995 8.995 8.591 0.404 RESID 21 (S): N 179.042 179.042 114.585 64.457 RESID 21 (S): HA 4.658 4.658 4.686 -0.028 RESID 21 (S): C 179.042 179.042 173.688 5.354 RESID 21 (S): CA 57.586 57.586 57.330 0.256 RESID 21 (S): CB 65.782 65.782 64.953 0.829 RESID 21 (S): H 7.990 7.990 7.725 0.265 RESID 22 (D): N 117.203 117.203 122.169 -4.966 RESID 22 (D): HA 4.951 4.951 4.385 0.566 RESID 22 (D): C 173.564 173.564 175.258 -1.694 RESID 22 (D): CA 55.471 55.471 55.024 0.447 RESID 22 (D): CB 41.819 41.819 40.756 1.063 RESID 22 (D): H 8.317 8.317 8.446 -0.129 RESID 23 (C): N 121.308 121.308 119.708 1.600 RESID 23 (C): HA 4.791 4.791 4.666 0.125 RESID 23 (C): C 177.265 177.265 173.640 3.625 RESID 23 (C): CA 59.963 59.963 58.625 1.338 RESID 23 (C): CB 29.412 29.412 29.749 -0.337 RESID 23 (C): H 9.410 9.410 8.703 0.707 RESID 24 (A): N 131.693 131.693 130.534 1.159 RESID 24 (A): HA 3.522 3.522 3.981 -0.459 RESID 24 (A): C 175.455 175.455 175.589 -0.134 RESID 24 (A): CA 54.614 54.614 52.049 2.565 RESID 24 (A): CB 19.175 19.175 17.861 1.314 RESID 24 (A): H 9.210 9.210 8.595 0.615 RESID 25 (D): N 113.873 113.873 116.077 -2.204 RESID 25 (D): HA 4.895 4.895 4.506 0.389 RESID 25 (D): C 174.970 174.970 174.453 0.517 RESID 25 (D): CA 53.920 53.920 53.678 0.242 RESID 25 (D): CB 40.564 40.564 39.649 0.915 RESID 25 (D): H 7.524 7.524 7.434 0.089 RESID 26 (L): N 127.166 127.166 119.673 7.493 RESID 26 (L): HA 3.999 3.999 4.183 -0.184 RESID 26 (L): C 173.727 173.727 177.383 -3.656 RESID 26 (L): CA 56.151 56.151 54.540 1.611 RESID 26 (L): CB 42.359 42.359 42.561 -0.202 RESID 26 (L): H 8.495 8.495 8.664 -0.169 RESID 27 (H): N 118.732 118.732 120.127 -1.395 RESID 27 (H): HA 4.537 4.537 4.282 0.255 RESID 27 (H): C 175.667 175.667 175.906 -0.239 RESID 27 (H): CA 57.793 57.793 59.258 -1.465 RESID 27 (H): CB 28.038 28.038 29.302 -1.264 RESID 27 (H): H 8.446 8.446 7.816 0.630 RESID 28 (S): N 112.598 112.598 111.915 0.683 RESID 28 (S): HA 3.792 3.792 4.242 -0.450 RESID 28 (S): C 177.551 177.551 174.849 2.702 RESID 28 (S): CA 60.406 60.406 59.973 0.433 RESID 28 (S): CB 62.814 62.814 62.639 0.175 RESID 28 (S): H 7.237 7.237 8.138 -0.901 RESID 29 (Y): N 118.301 118.301 119.115 -0.814 RESID 29 (Y): HA 4.302 4.302 4.282 0.020 RESID 29 (Y): C 176.283 176.283 175.328 0.955 RESID 29 (Y): CA 58.668 58.668 59.394 -0.726 RESID 29 (Y): CB 39.471 39.471 39.895 -0.424 RESID 29 (Y): H 7.224 7.224 7.388 -0.164 RESID 30 (F): N 112.713 112.713 112.591 0.122 RESID 30 (F): HA 4.682 4.682 4.733 -0.051 RESID 30 (F): C 177.785 177.785 173.727 4.058 RESID 30 (F): CA 55.924 55.924 55.974 -0.050 RESID 30 (F): CB 39.744 39.744 40.114 -0.370 RESID 30 (F): H 7.173 7.173 7.691 -0.518 RESID 31 (N): N 115.959 115.959 119.075 -3.116 RESID 31 (N): HA 4.710 4.710 4.502 0.208 RESID 31 (N): C 176.537 176.537 174.743 1.794 RESID 31 (N): CA 53.551 53.551 53.212 0.339 RESID 31 (N): CB 40.056 40.056 39.173 0.883 RESID 31 (N): H 8.918 8.918 8.626 0.292 RESID 32 (R): N 117.693 117.693 116.259 1.434 RESID 32 (R): HA 4.627 4.627 4.728 -0.101 RESID 32 (R): C 178.177 178.177 173.858 4.319 RESID 32 (R): CA 55.156 55.156 55.532 -0.376 RESID 32 (R): CB 33.091 33.091 34.393 -1.302 RESID 32 (R): H 7.893 7.893 7.941 -0.048 RESID 33 (C): N 119.494 119.494 121.592 -2.098 RESID 33 (C): HA 4.952 4.952 4.622 0.331 RESID 33 (C): C 176.223 176.223 174.409 1.814 RESID 33 (C): CA 58.307 58.307 57.742 0.565 RESID 33 (C): CB 28.751 28.751 29.150 -0.399 RESID 33 (C): H 8.161 8.161 8.925 -0.764 RESID 34 (H): N 126.786 126.786 125.659 1.127 RESID 34 (H): HA 5.022 5.022 4.468 0.554 RESID 34 (H): C 176.224 176.224 174.693 1.531 RESID 34 (H): CA 56.698 56.698 56.197 0.501 RESID 34 (H): CB 33.309 33.309 31.319 1.990 RESID 34 (H): H 8.325 8.325 8.218 0.107 RESID 35 (S): N 113.132 113.132 114.098 -0.966 RESID 35 (S): HA 5.264 5.264 5.157 0.107 RESID 35 (S): C 179.093 179.093 172.415 6.678 RESID 35 (S): CA 59.951 59.951 56.831 3.120 RESID 35 (S): CB 65.754 65.754 64.532 1.222 RESID 35 (S): H 8.489 8.489 7.972 0.517 RESID 36 (I): N 119.607 119.607 123.782 -4.175 RESID 36 (I): HA 5.369 5.369 4.591 0.778 RESID 36 (I): C 176.313 176.313 173.828 2.485 RESID 36 (I): CA 60.494 60.494 60.090 0.404 RESID 36 (I): CB 45.770 45.770 42.515 3.255 RESID 36 (I): H 8.579 8.579 8.810 -0.231 RESID 37 (R): N 126.328 126.328 124.666 1.662 RESID 37 (R): HA 4.959 4.959 4.863 0.096 RESID 37 (R): C 176.785 176.785 173.986 2.799 RESID 37 (R): CA 56.114 56.114 55.247 0.867 RESID 37 (R): CB 34.334 34.334 34.169 0.165 RESID 37 (R): H 9.342 9.342 8.902 0.440 RESID 38 (V): N 125.466 125.466 127.299 -1.833 RESID 38 (V): HA 4.324 4.324 4.596 -0.272 RESID 38 (V): C 175.196 175.196 175.582 -0.386 RESID 38 (V): CA 62.436 62.436 61.111 1.325 RESID 38 (V): CB 31.674 31.674 32.141 -0.467 RESID 38 (V): H 9.122 9.122 9.114 0.008 RESID 39 (E): N 128.582 128.582 128.861 -0.279 RESID 39 (E): HA 4.084 4.084 4.232 -0.148 RESID 39 (E): C 175.200 175.200 175.937 -0.737 RESID 39 (E): CA 58.498 58.498 57.790 0.708 RESID 39 (E): CB 31.830 31.830 30.974 0.856 RESID 39 (E): H 8.258 8.258 8.689 -0.431 RESID 40 (S): N 108.412 108.412 111.832 -3.420 RESID 40 (S): HA 4.343 4.343 4.562 -0.219 RESID 40 (S): C 178.000 178.000 172.874 5.126 RESID 40 (S): CA 57.623 57.623 57.790 -0.167 RESID 40 (S): CB 64.539 64.539 64.347 0.192 RESID 40 (S): H 7.753 7.753 7.320 0.433 RESID 41 (G): N 109.451 109.451 111.427 -1.976 RESID 41 (G): C 179.855 179.855 172.643 7.212 RESID 41 (G): CA 44.884 44.884 45.008 -0.124 RESID 41 (G): H 8.714 8.714 8.630 0.084 RESID 42 (C): N 112.295 112.295 118.642 -6.347 RESID 42 (C): HA 4.934 4.934 5.075 -0.141 RESID 42 (C): C 178.663 178.663 173.165 5.498 RESID 42 (C): CA 56.877 56.877 58.652 -1.775 RESID 42 (C): CB 31.679 31.679 31.511 0.168 RESID 42 (C): H 7.794 7.794 8.574 -0.780 RESID 43 (F): N 118.841 118.841 121.897 -3.056 RESID 43 (F): HA 5.124 5.124 4.786 0.338 RESID 43 (F): C 178.045 178.045 173.118 4.927 RESID 43 (F): CA 56.490 56.490 56.856 -0.366 RESID 43 (F): CB 44.957 44.957 43.815 1.142 RESID 43 (F): H 8.509 8.509 8.942 -0.433 RESID 44 (M): N 119.494 119.494 126.605 -7.111 RESID 44 (M): HA 5.442 5.442 4.945 0.497 RESID 44 (M): C 174.336 174.336 174.030 0.306 RESID 44 (M): CA 52.992 52.992 53.130 -0.139 RESID 44 (M): CB 33.835 33.835 34.674 -0.839 RESID 44 (M): H 9.110 9.110 8.152 0.958 RESID 45 (V): N 117.666 117.666 121.726 -4.060 RESID 45 (V): HA 5.387 5.387 5.002 0.385 RESID 45 (V): C 177.844 177.844 173.789 4.055 RESID 45 (V): CA 59.633 59.633 59.840 -0.207 RESID 45 (V): CB 34.280 34.280 34.629 -0.349 RESID 45 (V): H 9.345 9.345 8.766 0.579 RESID 46 (Y): N 117.876 117.876 123.011 -5.135 RESID 46 (Y): HA 6.005 6.005 5.245 0.760 RESID 46 (Y): C 173.152 173.152 175.579 -2.427 RESID 46 (Y): CA 56.683 56.683 57.386 -0.703 RESID 46 (Y): CB 41.025 41.025 42.443 -1.418 RESID 46 (Y): H 8.145 8.145 9.266 -1.121 RESID 47 (D): N 119.783 119.783 122.249 -2.466 RESID 47 (D): HA 4.885 4.885 4.714 0.171 RESID 47 (D): C 176.040 176.040 175.678 0.362 RESID 47 (D): CA 53.826 53.826 55.307 -1.481 RESID 47 (D): CB 41.067 41.067 42.091 -1.024 RESID 47 (D): H 8.690 8.690 8.637 0.053 RESID 48 (R): N 116.008 116.008 116.616 -0.608 RESID 48 (R): HA 4.738 4.738 4.709 0.029 RESID 48 (R): C 175.495 175.495 175.180 0.315 RESID 48 (R): CA 54.345 54.345 54.175 0.170 RESID 48 (R): CB 34.662 34.662 33.943 0.719 RESID 48 (R): H 7.627 7.627 8.121 -0.494 RESID 49 (T): N 110.526 110.526 114.795 -4.269 RESID 49 (T): HA 3.790 3.790 4.225 -0.435 RESID 49 (T): C 176.951 176.951 174.461 2.490 RESID 49 (T): CA 62.112 62.112 63.124 -1.012 RESID 49 (T): CB 70.189 70.189 69.082 1.107 RESID 49 (T): H 8.173 8.173 8.291 -0.118 RESID 50 (N): N 112.515 112.515 117.338 -4.823 RESID 50 (N): HA 3.249 3.249 3.580 -0.331 RESID 50 (N): C 178.172 178.172 173.443 4.729 RESID 50 (N): CA 54.377 54.377 53.244 1.133 RESID 50 (N): CB 36.907 36.907 36.840 0.067 RESID 50 (N): H 9.654 9.654 8.456 1.198 RESID 51 (F): N 110.557 110.557 109.915 0.642 RESID 51 (F): HA 2.650 2.650 2.725 -0.075 RESID 51 (F): C 176.292 176.292 174.262 2.030 RESID 51 (F): CA 55.668 55.668 58.171 -2.503 RESID 51 (F): CB 35.932 35.932 35.202 0.730 RESID 51 (F): H 7.568 7.568 7.532 0.036 RESID 52 (M): N 117.547 117.547 116.558 0.989 RESID 52 (M): HA 4.859 4.859 5.011 -0.152 RESID 52 (M): C 177.399 177.399 175.301 2.098 RESID 52 (M): CA 53.946 53.946 55.246 -1.300 RESID 52 (M): CB 35.335 35.335 37.373 -2.038 RESID 52 (M): H 6.355 6.355 7.590 -1.235 RESID 53 (G): N 103.445 103.445 107.254 -3.809 RESID 53 (G): C 175.327 175.327 173.591 1.736 RESID 53 (G): CA 44.583 44.583 44.702 -0.119 RESID 53 (G): H 8.256 8.256 8.599 -0.343 RESID 54 (R): N 124.195 124.195 122.305 1.890 RESID 54 (R): HA 4.162 4.162 4.002 0.160 RESID 54 (R): C 177.235 177.235 175.871 1.364 RESID 54 (R): CA 57.200 57.200 57.193 0.007 RESID 54 (R): CB 31.215 31.215 29.939 1.276 RESID 54 (R): H 9.034 9.034 8.609 0.425 RESID 55 (Q): N 118.867 118.867 122.876 -4.009 RESID 55 (Q): HA 5.019 5.019 4.633 0.386 RESID 55 (Q): C 176.166 176.166 174.853 1.313 RESID 55 (Q): CA 53.114 53.114 54.554 -1.440 RESID 55 (Q): CB 31.471 31.471 30.220 1.252 RESID 55 (Q): H 7.657 7.657 8.306 -0.649 RESID 56 (Y): N 117.323 117.323 122.857 -5.534 RESID 56 (Y): HA 4.450 4.450 4.721 -0.271 RESID 56 (Y): C 177.276 177.276 173.999 3.277 RESID 56 (Y): CA 57.213 57.213 57.228 -0.015 RESID 56 (Y): CB 41.560 41.560 42.326 -0.766 RESID 56 (Y): H 8.704 8.704 8.889 -0.185 RESID 57 (F): N 125.557 125.557 124.623 0.934 RESID 57 (F): HA 5.217 5.217 4.816 0.401 RESID 57 (F): C 176.412 176.412 174.132 2.280 RESID 57 (F): CA 58.371 58.371 56.986 1.385 RESID 57 (F): CB 40.989 40.989 40.047 0.942 RESID 57 (F): H 8.600 8.600 8.782 -0.182 RESID 58 (L): N 129.141 129.141 128.624 0.517 RESID 58 (L): HA 4.355 4.355 4.582 -0.227 RESID 58 (L): C 177.356 177.356 175.278 2.078 RESID 58 (L): CA 53.850 53.850 53.203 0.647 RESID 58 (L): CB 44.886 44.886 43.692 1.194 RESID 58 (L): H 8.969 8.969 8.464 0.505 RESID 59 (R): N 118.569 118.569 120.937 -2.368 RESID 59 (R): HA 4.563 4.563 4.686 -0.123 RESID 59 (R): C 175.341 175.341 175.782 -0.441 RESID 59 (R): CA 53.734 53.734 53.578 0.156 RESID 59 (R): CB 32.396 32.396 33.121 -0.725 RESID 59 (R): H 7.107 7.107 8.254 -1.147 RESID 60 (R): N 121.635 121.635 123.068 -1.433 RESID 60 (R): HA 3.965 3.965 3.920 0.045 RESID 60 (R): C 175.525 175.525 175.512 0.013 RESID 60 (R): CA 57.954 57.954 57.656 0.298 RESID 60 (R): CB 30.890 30.890 29.950 0.940 RESID 60 (R): H 8.258 8.258 8.140 0.118 RESID 61 (G): N 112.955 112.955 114.451 -1.496 RESID 61 (G): C 180.518 180.518 171.369 9.149 RESID 61 (G): CA 44.678 44.678 44.728 -0.050 RESID 61 (G): H 8.706 8.706 7.996 0.710 RESID 62 (E): N 117.563 117.563 119.379 -1.816 RESID 62 (E): HA 4.549 4.549 4.596 -0.047 RESID 62 (E): C 176.249 176.249 175.290 0.959 RESID 62 (E): CA 55.813 55.813 54.673 1.140 RESID 62 (E): CB 32.844 32.844 31.354 1.490 RESID 62 (E): H 8.161 8.161 8.301 -0.140 RESID 63 (Y): N 119.057 119.057 125.747 -6.690 RESID 63 (Y): HA 5.176 5.176 4.937 0.239 RESID 63 (Y): CA 55.273 55.273 56.309 -1.036 RESID 63 (Y): CB 38.048 38.048 39.435 -1.387 RESID 63 (Y): H 8.827 8.827 9.004 -0.177 RESID 64 (P): HA 3.684 3.684 4.269 -0.585 RESID 64 (P): CA 64.970 64.970 64.007 0.963 RESID 64 (P): CB 32.135 32.135 32.501 -0.366 RESID 65 (D): N 118.810 118.810 115.305 3.505 RESID 65 (D): HA 5.047 5.047 5.191 -0.144 RESID 65 (D): C 174.175 174.175 174.996 -0.821 RESID 65 (D): CA 53.574 53.574 53.868 -0.294 RESID 65 (D): CB 39.805 39.805 44.110 -4.305 RESID 65 (D): H 8.600 8.600 7.720 0.880 RESID 66 (Y): N 119.662 119.662 118.320 1.342 RESID 66 (Y): HA 4.401 4.401 4.878 -0.477 RESID 66 (Y): C 175.431 175.431 174.133 1.298 RESID 66 (Y): CA 60.973 60.973 57.368 3.605 RESID 66 (Y): CB 38.024 38.024 39.520 -1.496 RESID 66 (Y): H 6.530 6.530 7.886 -1.356 RESID 67 (M): N 121.502 121.502 118.118 3.384 RESID 67 (M): HA 3.626 3.626 4.240 -0.614 RESID 67 (M): C 172.742 172.742 177.130 -4.388 RESID 67 (M): CA 59.998 59.998 57.478 2.520 RESID 67 (M): CB 32.064 32.064 33.687 -1.623 RESID 67 (M): H 8.299 8.299 7.851 0.448 RESID 68 (R): N 116.824 116.824 117.032 -0.208 RESID 68 (R): HA 4.155 4.155 4.346 -0.191 RESID 68 (R): C 171.982 171.982 176.922 -4.940 RESID 68 (R): CA 58.600 58.600 58.195 0.405 RESID 68 (R): CB 31.056 31.056 29.925 1.131 RESID 68 (R): H 6.919 6.919 8.277 -1.358 RESID 69 (T): N 111.292 111.292 114.680 -3.388 RESID 69 (T): HA 4.101 4.101 4.327 -0.226 RESID 69 (T): C 174.584 174.584 175.219 -0.635 RESID 69 (T): CA 65.512 65.512 64.190 1.322 RESID 69 (T): CB 68.821 68.821 69.422 -0.601 RESID 69 (T): H 8.020 8.020 7.842 0.178 RESID 70 (M): N 117.481 117.481 117.215 0.266 RESID 70 (M): HA 4.496 4.496 4.658 -0.162 RESID 70 (M): C 175.015 175.015 176.438 -1.423 RESID 70 (M): CA 56.029 56.029 55.128 0.901 RESID 70 (M): CB 33.013 33.013 33.589 -0.576 RESID 70 (M): H 8.315 8.315 7.745 0.570 RESID 71 (G): N 108.537 108.537 108.646 -0.109 RESID 71 (G): C 176.534 176.534 174.197 2.337 RESID 71 (G): CA 47.209 47.209 45.459 1.750 RESID 71 (G): H 7.352 7.352 7.666 -0.314 RESID 72 (M): N 118.363 118.363 118.883 -0.520 RESID 72 (M): HA 4.375 4.375 4.690 -0.315 RESID 72 (M): C 176.034 176.034 174.517 1.517 RESID 72 (M): CA 55.884 55.884 54.286 1.598 RESID 72 (M): CB 35.756 35.756 35.289 0.467 RESID 72 (M): H 7.888 7.888 7.530 0.358 RESID 73 (N): N 119.052 119.052 119.322 -0.270 RESID 73 (N): HA 4.721 4.721 4.916 -0.195 RESID 73 (N): C 177.307 177.307 173.632 3.675 RESID 73 (N): CA 53.866 53.866 53.471 0.395 RESID 73 (N): CB 39.872 39.872 38.964 0.908 RESID 73 (N): H 8.956 8.956 8.870 0.086 RESID 74 (D): N 118.536 118.536 116.843 1.693 RESID 74 (D): HA 4.876 4.876 4.837 0.039 RESID 74 (D): C 177.595 177.595 174.272 3.323 RESID 74 (D): CA 52.546 52.546 53.814 -1.268 RESID 74 (D): CB 44.043 44.043 41.962 2.081 RESID 74 (D): H 7.831 7.831 7.770 0.061 RESID 75 (C): N 116.378 116.378 116.536 -0.158 RESID 75 (C): HA 4.661 4.661 5.275 -0.614 RESID 75 (C): C 177.301 177.301 175.148 2.153 RESID 75 (C): CA 58.072 58.072 57.001 1.071 RESID 75 (C): CB 29.613 29.613 31.067 -1.454 RESID 75 (C): H 8.527 8.527 8.562 -0.035 RESID 76 (V): N 116.516 116.516 115.630 0.886 RESID 76 (V): HA 3.910 3.910 4.275 -0.365 RESID 76 (V): C 175.906 175.906 175.465 0.441 RESID 76 (V): CA 63.823 63.823 62.003 1.820 RESID 76 (V): CB 32.705 32.705 33.009 -0.304 RESID 76 (V): H 7.296 7.296 8.482 -1.186 RESID 77 (R): N 120.435 120.435 120.297 0.138 RESID 77 (R): HA 4.380 4.380 4.481 -0.101 RESID 77 (R): C 175.519 175.519 176.375 -0.856 RESID 77 (R): CA 55.408 55.408 56.425 -1.017 RESID 77 (R): CB 34.212 34.212 31.874 2.338 RESID 77 (R): H 8.923 8.923 8.539 0.384 RESID 78 (S): N 110.315 110.315 113.726 -3.411 RESID 78 (S): HA 4.533 4.533 5.320 -0.787 RESID 78 (S): C 177.603 177.603 172.704 4.899 RESID 78 (S): CA 59.512 59.512 56.937 2.575 RESID 78 (S): CB 65.883 65.883 66.019 -0.136 RESID 78 (S): H 8.100 8.100 8.077 0.023 RESID 79 (C): N 112.901 112.901 116.432 -3.531 RESID 79 (C): HA 6.317 6.317 5.379 0.938 RESID 79 (C): C 179.601 179.601 172.221 7.380 RESID 79 (C): CA 56.479 56.479 57.841 -1.362 RESID 79 (C): CB 32.350 32.350 31.261 1.089 RESID 79 (C): H 9.438 9.438 8.908 0.530 RESID 80 (R): N 122.877 122.877 119.964 2.913 RESID 80 (R): HA 5.027 5.027 4.726 0.300 RESID 80 (R): C 176.888 176.888 173.670 3.218 RESID 80 (R): CA 54.686 54.686 54.540 0.146 RESID 80 (R): CB 34.686 34.686 34.472 0.214 RESID 80 (R): H 10.005 10.005 8.737 1.268 RESID 81 (M): N 125.699 125.699 123.733 1.966 RESID 81 (M): HA 3.494 3.494 4.373 -0.879 RESID 81 (M): C 176.369 176.369 175.190 1.179 RESID 81 (M): CA 55.587 55.587 55.642 -0.054 RESID 81 (M): CB 34.241 34.241 34.506 -0.265 RESID 81 (M): H 9.198 9.198 8.549 0.649 RESID 82 (I): N 131.119 131.119 126.614 4.505 RESID 82 (I): HA 4.034 4.034 4.593 -0.559 RESID 82 (I): CA 58.850 58.850 58.555 0.295 RESID 82 (I): CB 38.193 38.193 37.745 0.448 RESID 82 (I): H 7.744 7.744 8.387 -0.643 RESID 83 (P): HA 4.201 4.201 4.582 -0.381 RESID 83 (P): C 176.434 176.434 176.668 -0.234 RESID 83 (P): CA 62.426 62.426 61.778 0.648 RESID 83 (P): CB 32.394 32.394 32.317 0.077 RESID 84 (L): N 120.509 120.509 120.834 -0.325 RESID 84 (L): HA 4.240 4.240 4.301 -0.061 RESID 84 (L): C 174.899 174.899 175.667 -0.768 RESID 84 (L): CA 54.527 54.527 54.340 0.187 RESID 84 (L): CB 41.560 41.560 40.267 1.293 RESID 84 (L): H 7.873 7.873 8.512 -0.639 RESID 85 (H): N 125.245 125.245 121.982 3.263 RESID 85 (H): HA 4.584 4.584 4.634 -0.050 RESID 85 (H): CA 56.167 56.167 54.561 1.606 RESID 85 (H): CB 32.644 32.644 28.583 4.061 RESID 85 (H): H 8.600 8.600 7.914 0.686 RESID 86 (H): HA 4.761 4.761 4.457 0.304 RESID 86 (H): C 177.250 177.250 174.811 2.439 RESID 86 (H): CA 54.709 54.709 54.582 0.127 RESID 86 (H): CB 29.670 29.670 31.616 -1.946 RESID 86 (H): H 8.500 8.500 7.870 0.630 RESID 87 (G): N 107.909 107.909 111.887 -3.978 RESID 87 (G): C 178.627 178.627 174.111 4.516 RESID 87 (G): CA 44.861 44.861 44.910 -0.049 RESID 87 (G): H 6.662 6.662 8.389 -1.727 RESID 88 (S): N 116.742 116.742 115.812 0.930 RESID 88 (S): HA 4.528 4.528 4.640 -0.112 RESID 88 (S): C 178.527 178.527 172.752 5.775 RESID 88 (S): CA 58.279 58.279 57.931 0.348 RESID 88 (S): CB 64.360 64.360 66.026 -1.667 RESID 88 (S): H 8.235 8.235 8.053 0.182 RESID 89 (F): N 119.985 119.985 121.464 -1.479 RESID 89 (F): HA 4.568 4.568 5.097 -0.529 RESID 89 (F): C 176.551 176.551 175.342 1.209 RESID 89 (F): CA 56.735 56.735 57.608 -0.873 RESID 89 (F): CB 41.321 41.321 41.553 -0.232 RESID 89 (F): H 8.478 8.478 8.687 -0.209 RESID 90 (K): N 122.179 122.179 127.738 -5.559 RESID 90 (K): HA 5.156 5.156 4.805 0.351 RESID 90 (K): C 177.501 177.501 173.767 3.734 RESID 90 (K): CA 57.812 57.812 56.584 1.228 RESID 90 (K): CB 35.701 35.701 36.300 -0.599 RESID 90 (K): H 9.130 9.130 8.734 0.396 RESID 91 (M): N 127.037 127.037 127.044 -0.007 RESID 91 (M): HA 4.835 4.835 4.813 0.022 RESID 91 (M): C 179.276 179.276 174.169 5.107 RESID 91 (M): CA 54.527 54.527 53.834 0.693 RESID 91 (M): CB 36.920 36.920 35.558 1.362 RESID 91 (M): H 9.202 9.202 8.834 0.368 RESID 92 (R): N 121.520 121.520 126.598 -5.078 RESID 92 (R): HA 4.868 4.868 4.421 0.447 RESID 92 (R): C 177.432 177.432 174.902 2.530 RESID 92 (R): CA 54.998 54.998 55.487 -0.489 RESID 92 (R): CB 34.485 34.485 31.242 3.243 RESID 92 (R): H 8.776 8.776 9.025 -0.249 RESID 93 (L): N 124.749 124.749 125.019 -0.270 RESID 93 (L): HA 4.275 4.275 4.432 -0.157 RESID 93 (L): C 176.662 176.662 175.375 1.287 RESID 93 (L): CA 53.696 53.696 53.698 -0.002 RESID 93 (L): CB 44.890 44.890 44.539 0.351 RESID 93 (L): H 8.841 8.841 8.560 0.281 RESID 94 (Y): N 116.673 116.673 120.615 -3.942 RESID 94 (Y): HA 5.424 5.424 5.019 0.405 RESID 94 (Y): C 175.232 175.232 176.521 -1.289 RESID 94 (Y): CA 57.061 57.061 56.991 0.070 RESID 94 (Y): CB 40.363 40.363 41.814 -1.451 RESID 94 (Y): H 8.161 8.161 8.749 -0.588 RESID 95 (E): N 121.556 121.556 124.967 -3.411 RESID 95 (E): HA 4.034 4.034 4.046 -0.012 RESID 95 (E): C 174.587 174.587 175.961 -1.374 RESID 95 (E): CA 58.960 58.960 58.365 0.595 RESID 95 (E): CB 33.524 33.524 29.997 3.527 RESID 95 (E): H 8.537 8.537 8.549 -0.012 RESID 96 (H): N 113.214 113.214 116.781 -3.567 RESID 96 (H): HA 5.306 5.306 4.853 0.453 RESID 96 (H): C 175.830 175.830 176.052 -0.222 RESID 96 (H): CA 53.146 53.146 53.948 -0.802 RESID 96 (H): CB 33.364 33.364 32.157 1.207 RESID 96 (H): H 8.154 8.154 7.550 0.604 RESID 97 (S): N 115.997 115.997 115.667 0.330 RESID 97 (S): HA 4.196 4.196 4.533 -0.337 RESID 97 (S): C 177.588 177.588 174.846 2.742 RESID 97 (S): CA 59.180 59.180 60.556 -1.376 RESID 97 (S): CB 63.740 63.740 63.840 -0.100 RESID 97 (S): H 8.728 8.728 8.794 -0.066 RESID 98 (D): N 116.560 116.560 121.328 -4.768 RESID 98 (D): HA 3.965 3.965 4.284 -0.319 RESID 98 (D): C 176.991 176.991 175.474 1.517 RESID 98 (D): CA 56.873 56.873 57.079 -0.206 RESID 98 (D): CB 39.514 39.514 40.239 -0.725 RESID 98 (D): H 9.714 9.714 8.636 1.078 RESID 99 (M): N 112.109 112.109 118.763 -6.654 RESID 99 (M): HA 2.689 2.689 4.143 -1.454 RESID 99 (M): C 176.133 176.133 174.445 1.688 RESID 99 (M): CA 56.596 56.596 53.707 2.889 RESID 99 (M): CB 27.203 27.203 32.444 -5.242 RESID 99 (M): H 8.425 8.425 7.916 0.509 RESID 100 (G): N 104.572 104.572 107.359 -2.787 RESID 100 (G): C 177.855 177.855 174.572 3.283 RESID 100 (G): CA 44.345 44.345 44.074 0.271 RESID 100 (G): H 6.670 6.670 7.488 -0.818 RESID 101 (G): N 105.792 105.792 108.215 -2.423 RESID 101 (G): C 177.525 177.525 173.845 3.680 RESID 101 (G): CA 45.106 45.106 44.660 0.446 RESID 101 (G): H 8.446 8.446 8.295 0.151 RESID 102 (R): N 121.688 121.688 122.538 -0.850 RESID 102 (R): HA 3.998 3.998 4.495 -0.497 RESID 102 (R): C 177.803 177.803 175.972 1.831 RESID 102 (R): CA 58.368 58.368 54.866 3.502 RESID 102 (R): CB 31.684 31.684 31.529 0.155 RESID 102 (R): H 8.785 8.785 8.142 0.643 RESID 103 (M): N 122.371 122.371 122.656 -0.285 RESID 103 (M): HA 4.754 4.754 4.834 -0.080 RESID 103 (M): C 175.490 175.490 174.758 0.732 RESID 103 (M): CA 53.993 53.993 54.218 -0.225 RESID 103 (M): CB 34.860 34.860 33.094 1.766 RESID 103 (M): H 7.905 7.905 8.439 -0.534 RESID 104 (M): N 127.629 127.629 123.766 3.863 RESID 104 (M): HA 4.318 4.318 4.524 -0.206 RESID 104 (M): C 177.870 177.870 174.933 2.937 RESID 104 (M): CA 54.080 54.080 53.833 0.247 RESID 104 (M): CB 35.315 35.315 33.923 1.392 RESID 104 (M): H 8.796 8.796 8.305 0.491 RESID 105 (E): N 123.753 123.753 122.646 1.107 RESID 105 (E): HA 4.846 4.846 4.712 0.134 RESID 105 (E): C 176.871 176.871 175.548 1.323 RESID 105 (E): CA 55.688 55.688 55.675 0.013 RESID 105 (E): CB 33.515 33.515 31.034 2.481 RESID 105 (E): H 8.467 8.467 8.489 -0.022 RESID 106 (L): N 125.076 125.076 125.893 -0.817 RESID 106 (L): HA 4.888 4.888 4.862 0.026 RESID 106 (L): C 175.666 175.666 175.231 0.435 RESID 106 (L): CA 54.900 54.900 54.411 0.489 RESID 106 (L): CB 46.797 46.797 44.508 2.289 RESID 106 (L): H 8.933 8.933 8.666 0.267 RESID 107 (M): N 120.889 120.889 122.103 -1.214 RESID 107 (M): HA 5.152 5.152 5.017 0.135 RESID 107 (M): C 177.873 177.873 174.459 3.414 RESID 107 (M): CA 55.430 55.430 55.372 0.058 RESID 107 (M): CB 35.107 35.107 34.114 0.993 RESID 107 (M): H 9.099 9.099 9.054 0.045 RESID 108 (D): N 120.261 120.261 116.967 3.294 RESID 108 (D): HA 4.449 4.449 4.728 -0.279 RESID 108 (D): C 178.998 178.998 174.724 4.274 RESID 108 (D): CA 51.953 51.953 52.412 -0.459 RESID 108 (D): CB 43.335 43.335 42.177 1.158 RESID 108 (D): H 7.874 7.874 7.900 -0.026 RESID 109 (D): N 115.191 115.191 118.091 -2.900 RESID 109 (D): HA 4.838 4.838 4.661 0.177 RESID 109 (D): C 174.768 174.768 175.791 -1.023 RESID 109 (D): CA 55.106 55.106 53.715 1.391 RESID 109 (D): CB 41.058 41.058 41.379 -0.321 RESID 109 (D): H 8.065 8.065 8.313 -0.248 RESID 110 (C): N 120.716 120.716 122.545 -1.829 RESID 110 (C): HA 5.139 5.139 4.867 0.272 RESID 110 (C): CA 55.817 55.817 55.509 0.308 RESID 110 (C): CB 29.730 29.730 29.624 0.106 RESID 110 (C): H 9.583 9.583 8.578 1.005 RESID 111 (P): HA 3.971 3.971 3.850 0.121 RESID 111 (P): CA 64.144 64.144 64.034 0.110 RESID 111 (P): CB 31.909 31.909 32.262 -0.353 RESID 112 (N): N 116.300 116.300 115.550 0.750 RESID 112 (N): HA 4.775 4.775 4.900 -0.125 RESID 112 (N): C 175.948 175.948 175.295 0.653 RESID 112 (N): CA 54.121 54.121 52.381 1.740 RESID 112 (N): CB 38.709 38.709 39.875 -1.166 RESID 112 (N): H 7.385 7.385 7.763 -0.378 RESID 113 (L): N 129.895 129.895 123.501 6.394 RESID 113 (L): HA 4.157 4.157 4.146 0.011 RESID 113 (L): C 173.709 173.709 178.187 -4.478 RESID 113 (L): CA 58.889 58.889 57.953 0.937 RESID 113 (L): CB 42.451 42.451 42.570 -0.119 RESID 113 (L): H 8.154 8.154 8.666 -0.512 RESID 114 (M): N 120.939 120.939 118.060 2.879 RESID 114 (M): HA 4.204 4.204 4.081 0.123 RESID 114 (M): C 171.942 171.942 177.341 -5.399 RESID 114 (M): CA 58.354 58.354 58.734 -0.380 RESID 114 (M): CB 31.118 31.118 32.064 -0.946 RESID 114 (M): H 8.421 8.421 8.235 0.186 RESID 115 (D): N 119.204 119.204 116.935 2.269 RESID 115 (D): HA 4.273 4.273 4.526 -0.253 RESID 115 (D): C 174.228 174.228 177.748 -3.520 RESID 115 (D): CA 56.737 56.737 55.712 1.025 RESID 115 (D): CB 40.621 40.621 40.851 -0.230 RESID 115 (D): H 7.695 7.695 7.737 -0.042 RESID 116 (R): N 116.937 116.937 119.052 -2.115 RESID 116 (R): HA 4.058 4.058 4.038 0.020 RESID 116 (R): C 174.084 174.084 177.669 -3.585 RESID 116 (R): CA 57.839 57.839 57.945 -0.106 RESID 116 (R): CB 32.099 32.099 30.468 1.631 RESID 116 (R): H 7.118 7.118 7.405 -0.287 RESID 117 (F): N 113.914 113.914 115.130 -1.216 RESID 117 (F): HA 5.125 5.125 4.690 0.435 RESID 117 (F): C 175.681 175.681 174.524 1.157 RESID 117 (F): CA 57.040 57.040 57.270 -0.230 RESID 117 (F): CB 41.881 41.881 39.325 2.556 RESID 117 (F): H 8.641 8.641 7.761 0.880 RESID 118 (N): N 117.137 117.137 117.011 0.126 RESID 118 (N): HA 4.846 4.846 4.624 0.222 RESID 118 (N): C 177.553 177.553 173.959 3.594 RESID 118 (N): CA 55.038 55.038 54.040 0.998 RESID 118 (N): CB 38.049 38.049 37.814 0.235 RESID 118 (N): H 8.478 8.478 7.971 0.507 RESID 119 (M): N 114.316 114.316 114.266 0.050 RESID 119 (M): HA 4.386 4.386 4.731 -0.345 RESID 119 (M): C 178.321 178.321 173.646 4.675 RESID 119 (M): CA 55.950 55.950 54.516 1.434 RESID 119 (M): CB 37.233 37.233 35.096 2.137 RESID 119 (M): H 7.286 7.286 7.274 0.012 RESID 120 (S): N 111.310 111.310 114.975 -3.665 RESID 120 (S): HA 4.682 4.682 4.895 -0.213 RESID 120 (S): C 179.047 179.047 173.611 5.436 RESID 120 (S): CA 57.435 57.435 57.894 -0.459 RESID 120 (S): CB 65.594 65.594 64.528 1.066 RESID 120 (S): H 8.361 8.361 8.348 0.013 RESID 121 (D): N 120.422 120.422 123.145 -2.723 RESID 121 (D): HA 5.082 5.082 5.486 -0.404 RESID 121 (D): C 177.532 177.532 174.721 2.811 RESID 121 (D): CA 53.630 53.630 53.288 0.342 RESID 121 (D): CB 43.513 43.513 42.036 1.477 RESID 121 (D): H 6.829 6.829 7.455 -0.626 RESID 122 (F): N 120.611 120.611 120.778 -0.167 RESID 122 (F): HA 4.695 4.695 4.650 0.045 RESID 122 (F): C 177.316 177.316 175.489 1.827 RESID 122 (F): CA 57.660 57.660 56.503 1.157 RESID 122 (F): CB 40.871 40.871 39.670 1.201 RESID 122 (F): H 8.376 8.376 8.422 -0.046 RESID 123 (H): N 116.193 116.193 118.938 -2.745 RESID 123 (H): HA 4.765 4.765 4.954 -0.189 RESID 123 (H): C 176.431 176.431 175.112 1.319 RESID 123 (H): CA 57.604 57.604 56.350 1.254 RESID 123 (H): CB 33.280 33.280 31.367 1.913 RESID 123 (H): H 7.577 7.577 8.679 -1.102 RESID 124 (S): N 107.332 107.332 113.029 -5.697 RESID 124 (S): HA 4.698 4.698 5.331 -0.633 RESID 124 (S): C 178.179 178.179 172.449 5.730 RESID 124 (S): CA 59.556 59.556 57.011 2.545 RESID 124 (S): CB 65.667 65.667 65.957 -0.290 RESID 124 (S): H 8.256 8.256 8.299 -0.043 RESID 125 (C): N 113.874 113.874 119.944 -6.070 RESID 125 (C): HA 5.551 5.551 5.402 0.149 RESID 125 (C): C 179.655 179.655 172.617 7.038 RESID 125 (C): CA 57.871 57.871 58.348 -0.477 RESID 125 (C): CB 30.586 30.586 30.565 0.021 RESID 125 (C): H 9.561 9.561 8.806 0.755 RESID 126 (H): N 124.829 124.829 121.758 3.071 RESID 126 (H): HA 5.481 5.481 5.307 0.174 RESID 126 (H): C 176.575 176.575 173.030 3.545 RESID 126 (H): CA 53.307 53.307 55.446 -2.139 RESID 126 (H): CB 35.123 35.123 33.909 1.214 RESID 126 (H): H 9.858 9.858 8.845 1.013 RESID 127 (V): N 128.620 128.620 124.475 4.145 RESID 127 (V): HA 3.874 3.874 4.375 -0.501 RESID 127 (V): C 176.660 176.660 174.700 1.960 RESID 127 (V): CA 63.485 63.485 61.124 2.361 RESID 127 (V): CB 30.999 30.999 33.173 -2.174 RESID 127 (V): H 9.408 9.408 7.943 1.465 RESID 128 (M): N 129.466 129.466 126.499 2.967 RESID 128 (M): HA 3.930 3.930 4.633 -0.703 RESID 128 (M): C 176.093 176.093 175.644 0.449 RESID 128 (M): CA 58.109 58.109 56.570 1.539 RESID 128 (M): CB 34.019 34.019 33.825 0.194 RESID 128 (M): H 7.906 7.906 8.821 -0.915 RESID 129 (D): N 116.435 116.435 114.306 2.129 RESID 129 (D): HA 4.832 4.832 4.548 0.284 RESID 129 (D): C 174.959 174.959 174.830 0.129 RESID 129 (D): CA 54.180 54.180 54.153 0.028 RESID 129 (D): CB 45.131 45.131 43.141 1.990 RESID 129 (D): H 8.349 8.349 7.655 0.694 RESID 130 (G): N 113.062 113.062 107.099 5.963 RESID 130 (G): C 183.642 183.642 172.154 11.488 RESID 130 (G): CA 44.472 44.472 44.354 0.118 RESID 130 (G): H 8.479 8.479 8.161 0.318 RESID 131 (H): N 114.389 114.389 118.786 -4.397 RESID 131 (H): HA 5.002 5.002 4.897 0.105 RESID 131 (H): C 176.470 176.470 173.434 3.036 RESID 131 (H): CA 56.318 56.318 55.017 1.301 RESID 131 (H): CB 34.035 34.035 32.438 1.597 RESID 131 (H): H 6.228 6.228 8.336 -2.108 RESID 132 (W): N 122.333 122.333 122.234 0.099 RESID 132 (W): HA 5.135 5.135 4.926 0.209 RESID 132 (W): C 177.557 177.557 174.661 2.896 RESID 132 (W): CA 56.896 56.896 55.968 0.928 RESID 132 (W): CB 33.795 33.795 31.915 1.880 RESID 132 (W): H 8.838 8.838 8.742 0.096 RESID 133 (L): N 121.883 121.883 123.700 -1.817 RESID 133 (L): HA 5.122 5.122 4.969 0.153 RESID 133 (L): C 176.457 176.457 175.824 0.633 RESID 133 (L): CA 53.536 53.536 54.276 -0.740 RESID 133 (L): CB 46.570 46.570 43.076 3.494 RESID 133 (L): H 9.403 9.403 8.931 0.472 RESID 134 (V): N 123.013 123.013 122.968 0.045 RESID 134 (V): HA 4.559 4.559 4.319 0.240 RESID 134 (V): C 177.780 177.780 174.565 3.215 RESID 134 (V): CA 60.949 60.949 61.116 -0.167 RESID 134 (V): CB 34.089 34.089 34.519 -0.430 RESID 134 (V): H 8.948 8.948 9.023 -0.075 RESID 135 (Y): N 122.405 122.405 125.430 -3.025 RESID 135 (Y): HA 5.540 5.540 4.974 0.566 RESID 135 (Y): C 172.456 172.456 176.102 -3.646 RESID 135 (Y): CA 55.997 55.997 56.806 -0.809 RESID 135 (Y): CB 39.745 39.745 40.611 -0.866 RESID 135 (Y): H 9.068 9.068 9.409 -0.341 RESID 136 (E): N 121.335 121.335 124.446 -3.111 RESID 136 (E): HA 4.103 4.103 4.356 -0.253 RESID 136 (E): C 176.022 176.022 176.725 -0.703 RESID 136 (E): CA 59.896 59.896 58.964 0.932 RESID 136 (E): CB 32.927 32.927 30.596 2.331 RESID 136 (E): H 9.360 9.360 8.507 0.853 RESID 137 (Q): N 111.530 111.530 116.232 -4.702 RESID 137 (Q): HA 4.967 4.967 4.784 0.183 RESID 137 (Q): CA 52.833 52.833 52.625 0.208 RESID 137 (Q): CB 29.142 29.142 31.533 -2.391 RESID 137 (Q): H 7.808 7.808 8.060 -0.252 RESID 138 (P): HA 4.142 4.142 4.320 -0.178 RESID 138 (P): C 176.607 176.607 177.157 -0.550 RESID 138 (P): CA 62.461 62.461 63.324 -0.863 RESID 138 (P): CB 33.193 33.193 32.586 0.607 RESID 139 (N): N 113.240 113.240 115.488 -2.248 RESID 139 (N): HA 3.356 3.356 3.993 -0.637 RESID 139 (N): C 177.996 177.996 174.031 3.965 RESID 139 (N): CA 54.247 54.247 54.150 0.097 RESID 139 (N): CB 36.635 36.635 37.388 -0.753 RESID 139 (N): H 9.683 9.683 8.115 1.568 RESID 140 (Y): N 113.289 113.289 108.836 4.453 RESID 140 (Y): HA 2.760 2.760 3.249 -0.489 RESID 140 (Y): C 176.488 176.488 174.560 1.928 RESID 140 (Y): CA 55.296 55.296 58.332 -3.036 RESID 140 (Y): CB 33.960 33.960 34.583 -0.623 RESID 140 (Y): H 8.000 8.000 7.698 0.302 RESID 141 (T): N 108.766 108.766 106.803 1.963 RESID 141 (T): HA 4.697 4.697 4.631 0.066 RESID 141 (T): C 178.578 178.578 173.581 4.997 RESID 141 (T): CA 60.128 60.128 60.520 -0.392 RESID 141 (T): CB 72.848 72.848 72.459 0.389 RESID 141 (T): H 6.280 6.280 7.886 -1.606 RESID 142 (G): N 106.121 106.121 107.695 -1.574 RESID 142 (G): C 177.117 177.117 173.619 3.498 RESID 142 (G): CA 44.167 44.167 44.655 -0.488 RESID 142 (G): H 8.285 8.285 8.364 -0.079 RESID 143 (R): N 120.212 120.212 121.058 -0.846 RESID 143 (R): HA 3.936 3.936 3.996 -0.060 RESID 143 (R): C 177.580 177.580 176.234 1.346 RESID 143 (R): CA 58.120 58.120 56.205 1.915 RESID 143 (R): CB 31.156 31.156 29.651 1.505 RESID 143 (R): H 8.583 8.583 8.348 0.235 RESID 144 (Q): N 119.516 119.516 122.686 -3.170 RESID 144 (Q): HA 4.891 4.891 4.769 0.122 RESID 144 (Q): C 176.985 176.985 174.723 2.262 RESID 144 (Q): CA 53.322 53.322 54.993 -1.671 RESID 144 (Q): CB 32.645 32.645 30.400 2.245 RESID 144 (Q): H 7.552 7.552 8.150 -0.599 RESID 145 (F): N 114.745 114.745 123.610 -8.865 RESID 145 (F): HA 4.657 4.657 4.756 -0.099 RESID 145 (F): C 176.969 176.969 174.069 2.900 RESID 145 (F): CA 55.906 55.906 56.628 -0.722 RESID 145 (F): CB 42.267 42.267 42.566 -0.299 RESID 145 (F): H 8.696 8.696 8.925 -0.229 RESID 146 (Y): N 124.271 124.271 126.360 -2.089 RESID 146 (Y): HA 5.274 5.274 4.925 0.349 RESID 146 (Y): C 176.212 176.212 174.476 1.736 RESID 146 (Y): CA 55.740 55.740 57.607 -1.867 RESID 146 (Y): CB 38.234 38.234 38.743 -0.509 RESID 146 (Y): H 8.915 8.915 8.626 0.289 RESID 147 (L): N 103.207 103.207 129.245 -26.038 RESID 147 (L): HA 4.391 4.391 4.534 -0.143 RESID 147 (L): C 178.198 178.198 175.836 2.362 RESID 147 (L): CA 54.969 54.969 54.153 0.816 RESID 147 (L): CB 44.145 44.145 42.230 1.915 RESID 147 (L): H 9.229 9.229 8.678 0.551 RESID 148 (R): N 120.815 120.815 122.737 -1.922 RESID 148 (R): HA 4.579 4.579 4.997 -0.418 RESID 148 (R): CA 52.994 52.994 52.717 0.277 RESID 148 (R): CB 29.256 29.256 29.631 -0.375 RESID 148 (R): H 6.955 6.955 9.204 -2.249 RESID 149 (P): HA 4.186 4.186 4.160 0.026 RESID 149 (P): C 175.154 175.154 177.270 -2.116 RESID 149 (P): CA 64.855 64.855 63.083 1.772 RESID 149 (P): CB 31.637 31.637 31.850 -0.213 RESID 150 (G): N 111.695 111.695 109.421 2.274 RESID 150 (G): C 179.740 179.740 171.653 8.087 RESID 150 (G): CA 44.613 44.613 44.296 0.317 RESID 150 (G): H 8.965 8.965 7.580 1.385 RESID 151 (E): N 118.822 118.822 119.754 -0.932 RESID 151 (E): HA 4.323 4.323 5.020 -0.697 RESID 151 (E): C 176.078 176.078 174.739 1.339 RESID 151 (E): CA 56.553 56.553 55.110 1.443 RESID 151 (E): CB 31.878 31.878 32.446 -0.567 RESID 151 (E): H 8.403 8.403 8.227 0.176 RESID 152 (Y): N 123.055 123.055 122.308 0.747 RESID 152 (Y): HA 4.740 4.740 4.869 -0.129 RESID 152 (Y): C 176.413 176.413 176.018 0.395 RESID 152 (Y): CA 56.970 56.970 57.481 -0.511 RESID 152 (Y): CB 38.774 38.774 41.480 -2.707 RESID 152 (Y): H 8.859 8.859 9.386 -0.527 RESID 153 (R): N 124.271 124.271 120.148 4.123 RESID 153 (R): HA 4.016 4.016 4.715 -0.699 RESID 153 (R): C 176.727 176.727 176.034 0.693 RESID 153 (R): CA 60.204 60.204 56.044 4.160 RESID 153 (R): CB 30.340 30.340 32.773 -2.433 RESID 153 (R): H 8.882 8.882 9.822 -0.940 RESID 154 (S): N 111.500 111.500 111.856 -0.356 RESID 154 (S): HA 5.194 5.194 4.616 0.578 RESID 154 (S): C 176.379 176.379 173.334 3.045 RESID 154 (S): CA 56.894 56.894 56.028 0.866 RESID 154 (S): CB 66.352 66.352 63.851 2.501 RESID 154 (S): H 8.070 8.070 7.742 0.328 RESID 155 (Y): N 119.386 119.386 120.986 -1.600 RESID 155 (Y): HA 1.163 1.163 3.348 -2.185 RESID 155 (Y): C 174.639 174.639 176.808 -2.169 RESID 155 (Y): CA 57.369 57.369 60.691 -3.321 RESID 155 (Y): CB 38.399 38.399 37.553 0.846 RESID 155 (Y): H 7.638 7.638 7.660 -0.022 RESID 156 (N): N 119.038 119.038 114.587 4.451 RESID 156 (N): HA 4.120 4.120 4.433 -0.313 RESID 156 (N): C 172.889 172.889 174.627 -1.738 RESID 156 (N): CA 55.596 55.596 53.207 2.389 RESID 156 (N): CB 38.621 38.621 37.769 0.852 RESID 156 (N): H 6.819 6.819 7.954 -1.135 RESID 157 (D): N 118.338 118.338 120.606 -2.268 RESID 157 (D): HA 4.581 4.581 4.551 0.030 RESID 157 (D): C 173.908 173.908 177.368 -3.460 RESID 157 (D): CA 57.382 57.382 56.639 0.743 RESID 157 (D): CB 41.627 41.627 41.288 0.338 RESID 157 (D): H 7.791 7.791 7.399 0.392 RESID 158 (W): N 114.610 114.610 118.957 -4.347 RESID 158 (W): HA 5.334 5.334 4.980 0.354 RESID 158 (W): C 175.711 175.711 176.626 -0.915 RESID 158 (W): CA 57.069 57.069 56.715 0.354 RESID 158 (W): CB 28.119 28.119 28.573 -0.454 RESID 158 (W): H 7.000 7.000 6.845 0.155 RESID 159 (G): N 108.647 108.647 108.423 0.224 RESID 159 (G): C 175.991 175.991 174.194 1.797 RESID 159 (G): CA 45.732 45.732 45.326 0.406 RESID 159 (G): H 7.588 7.588 7.813 -0.225 RESID 160 (G): N 107.348 107.348 105.986 1.362 RESID 160 (G): C 178.604 178.604 172.843 5.761 RESID 160 (G): CA 45.356 45.356 43.612 1.744 RESID 160 (G): H 7.326 7.326 7.793 -0.467 RESID 161 (V): N 118.047 118.047 116.260 1.787 RESID 161 (V): HA 4.252 4.252 4.215 0.037 RESID 161 (V): C 175.118 175.118 175.483 -0.365 RESID 161 (V): CA 63.303 63.303 63.379 -0.076 RESID 161 (V): CB 32.835 32.835 33.596 -0.761 RESID 161 (V): H 8.697 8.697 8.526 0.171 RESID 162 (T): N 111.630 111.630 108.726 2.904 RESID 162 (T): HA 3.659 3.659 4.127 -0.468 RESID 162 (T): C 179.191 179.191 174.252 4.939 RESID 162 (T): CA 59.431 59.431 60.403 -0.972 RESID 162 (T): CB 71.935 71.935 71.401 0.534 RESID 162 (T): H 7.864 7.864 7.641 0.223 RESID 163 (S): N 112.275 112.275 113.158 -0.883 RESID 163 (S): HA 4.018 4.018 4.783 -0.765 RESID 163 (S): C 178.307 178.307 174.356 3.951 RESID 163 (S): CA 57.968 57.968 57.931 0.037 RESID 163 (S): CB 63.093 63.093 64.680 -1.587 RESID 163 (S): H 7.502 7.502 8.532 -1.030 RESID 164 (R): N 122.770 122.770 124.339 -1.569 RESID 164 (R): HA 4.425 4.425 4.714 -0.289 RESID 164 (R): C 175.003 175.003 175.125 -0.122 RESID 164 (R): CA 57.137 57.137 56.503 0.634 RESID 164 (R): CB 30.453 30.453 28.591 1.862 RESID 164 (R): H 7.578 7.578 7.651 -0.073 RESID 165 (M): N 122.454 122.454 121.326 1.128 RESID 165 (M): HA 4.620 4.620 4.912 -0.292 RESID 165 (M): C 177.244 177.244 175.958 1.286 RESID 165 (M): CA 56.192 56.192 55.437 0.755 RESID 165 (M): CB 37.269 37.269 33.862 3.407 RESID 165 (M): H 8.480 8.480 8.666 -0.186 RESID 166 (G): N 107.987 107.987 110.120 -2.133 RESID 166 (G): C 177.648 177.648 173.334 4.314 RESID 166 (G): CA 45.692 45.692 44.713 0.979 RESID 166 (G): H 9.046 9.046 8.679 0.367 RESID 167 (S): N 113.024 113.024 115.854 -2.830 RESID 167 (S): HA 4.562 4.562 5.749 -1.187 RESID 167 (S): C 179.104 179.104 172.754 6.350 RESID 167 (S): CA 58.729 58.729 56.288 2.441 RESID 167 (S): CB 64.816 64.816 65.609 -0.793 RESID 167 (S): H 8.257 8.257 7.982 0.275 RESID 168 (I): N 118.927 118.927 122.082 -3.155 RESID 168 (I): HA 5.508 5.508 5.081 0.427 RESID 168 (I): C 177.783 177.783 174.049 3.734 RESID 168 (I): CA 61.161 61.161 60.812 0.349 RESID 168 (I): CB 44.210 44.210 43.244 0.966 RESID 168 (I): H 8.922 8.922 9.149 -0.227 RESID 169 (R): N 124.820 124.820 124.669 0.151 RESID 169 (R): HA 5.045 5.045 4.913 0.132 RESID 169 (R): C 177.350 177.350 174.106 3.244 RESID 169 (R): CA 54.185 54.185 54.407 -0.222 RESID 169 (R): CB 34.991 34.991 34.721 0.271 RESID 169 (R): H 9.757 9.757 9.139 0.618 RESID 170 (R): N 122.951 122.951 127.397 -4.446 RESID 170 (R): HA 3.265 3.265 3.672 -0.407 RESID 170 (R): C 174.373 174.373 175.396 -1.023 RESID 170 (R): CA 55.170 55.170 54.207 0.963 RESID 170 (R): CB 30.150 30.150 29.978 0.172 RESID 170 (R): H 8.552 8.552 8.645 -0.093 RESID 171 (I): N 123.280 123.280 128.129 -4.849 RESID 171 (I): HA 3.802 3.802 3.698 0.104 RESID 171 (I): C 177.088 177.088 174.387 2.701 RESID 171 (I): CA 62.561 62.561 62.636 -0.075 RESID 171 (I): CB 36.326 36.326 37.595 -1.269 RESID 171 (I): H 8.424 8.424 8.069 0.355 RESID 172 (T): N 117.270 117.270 119.795 -2.525 RESID 172 (T): HA 4.558 4.558 4.265 0.293 RESID 172 (T): C 177.651 177.651 172.707 4.944 RESID 172 (T): CA 60.095 60.095 61.378 -1.283 RESID 172 (T): CB 70.040 70.040 69.021 1.019 RESID 172 (T): H 7.299 7.299 7.684 -0.385 RESID 173 (D): N 121.598 121.598 121.561 0.037 RESID 173 (D): HA 4.445 4.445 4.677 -0.232 RESID 173 (D): C 177.041 177.041 175.500 1.541 RESID 173 (D): CA 55.010 55.010 54.864 0.146 RESID 173 (D): CB 41.524 41.524 41.678 -0.154 RESID 173 (D): H 8.477 8.477 8.038 0.439 N HA C CA CB H RESID 3 (K): -1.004 0.361 5.500 1.830 -0.979 0.373 RESID 4 (I): 5.199 -0.397 7.564 -0.558 -0.576 0.477 RESID 5 (I): -2.598 -0.404 2.862 1.423 -0.116 -0.134 RESID 6 (F): 0.111 -0.035 1.976 0.402 0.682 -0.578 RESID 7 (Y): 0.101 0.185 -1.806 0.419 -2.297 -0.376 RESID 8 (E): -1.316 0.190 -1.981 1.880 1.457 0.263 RESID 9 (D): -3.950 0.615 ----- -1.647 1.161 -0.018 RESID 11 (N): ----- -1.573 ----- 3.521 -1.915 ----- RESID 13 (G): ----- ----- 4.254 0.056 ----- ----- RESID 14 (G): -2.076 ----- 2.318 0.080 ----- 0.050 RESID 15 (R): -5.272 0.020 0.540 1.188 1.015 0.368 RESID 16 (Y): -7.186 0.706 1.697 -0.367 1.666 0.028 RESID 17 (H): -0.667 -0.079 4.047 -0.150 0.495 0.101 RESID 18 (E): 1.103 0.196 1.064 -1.099 1.347 -0.248 RESID 19 (C): -1.228 -0.161 3.677 1.385 -0.925 -0.047 RESID 20 (M): 8.445 0.565 1.993 -0.119 -1.036 0.404 RESID 21 (S): 64.457 -0.028 5.354 0.256 0.829 0.265 RESID 22 (D): -4.966 0.566 -1.694 0.447 1.063 -0.129 RESID 23 (C): 1.600 0.125 3.625 1.338 -0.337 0.707 RESID 24 (A): 1.159 -0.459 -0.134 2.565 1.314 0.615 RESID 25 (D): -2.204 0.389 0.517 0.242 0.915 0.089 RESID 26 (L): 7.493 -0.184 -3.656 1.611 -0.202 -0.169 RESID 27 (H): -1.395 0.255 -0.239 -1.465 -1.264 0.630 RESID 28 (S): 0.683 -0.450 2.702 0.433 0.175 -0.901 RESID 29 (Y): -0.814 0.020 0.955 -0.726 -0.424 -0.164 RESID 30 (F): 0.122 -0.051 4.058 -0.050 -0.370 -0.518 RESID 31 (N): -3.116 0.208 1.794 0.339 0.883 0.292 RESID 32 (R): 1.434 -0.101 4.319 -0.376 -1.302 -0.048 RESID 33 (C): -2.098 0.331 1.814 0.565 -0.399 -0.764 RESID 34 (H): 1.127 0.554 1.531 0.501 1.990 0.107 RESID 35 (S): -0.966 0.107 6.678 3.120 1.222 0.517 RESID 36 (I): -4.175 0.778 2.485 0.404 3.255 -0.231 RESID 37 (R): 1.662 0.096 2.799 0.867 0.165 0.440 RESID 38 (V): -1.833 -0.272 -0.386 1.325 -0.467 0.008 RESID 39 (E): -0.279 -0.148 -0.737 0.708 0.856 -0.431 RESID 40 (S): -3.420 -0.219 5.126 -0.167 0.192 0.433 RESID 41 (G): -1.976 ----- 7.212 -0.124 ----- 0.084 RESID 42 (C): -6.347 -0.141 5.498 -1.775 0.168 -0.780 RESID 43 (F): -3.056 0.338 4.927 -0.366 1.142 -0.433 RESID 44 (M): -7.111 0.497 0.306 -0.139 -0.839 0.958 RESID 45 (V): -4.060 0.385 4.055 -0.207 -0.349 0.579 RESID 46 (Y): -5.135 0.760 -2.427 -0.703 -1.418 -1.121 RESID 47 (D): -2.466 0.171 0.362 -1.481 -1.024 0.053 RESID 48 (R): -0.608 0.029 0.315 0.170 0.719 -0.494 RESID 49 (T): -4.269 -0.435 2.490 -1.012 1.107 -0.118 RESID 50 (N): -4.823 -0.331 4.729 1.133 0.067 1.198 RESID 51 (F): 0.642 -0.075 2.030 -2.503 0.730 0.036 RESID 52 (M): 0.989 -0.152 2.098 -1.300 -2.038 -1.235 RESID 53 (G): -3.809 ----- 1.736 -0.119 ----- -0.343 RESID 54 (R): 1.890 0.160 1.364 0.007 1.276 0.425 RESID 55 (Q): -4.009 0.386 1.313 -1.440 1.252 -0.649 RESID 56 (Y): -5.534 -0.271 3.277 -0.015 -0.766 -0.185 RESID 57 (F): 0.934 0.401 2.280 1.385 0.942 -0.182 RESID 58 (L): 0.517 -0.227 2.078 0.647 1.194 0.505 RESID 59 (R): -2.368 -0.123 -0.441 0.156 -0.725 -1.147 RESID 60 (R): -1.433 0.045 0.013 0.298 0.940 0.118 RESID 61 (G): -1.496 ----- 9.149 -0.050 ----- 0.710 RESID 62 (E): -1.816 -0.047 0.959 1.140 1.490 -0.140 RESID 63 (Y): -6.690 0.239 ----- -1.036 -1.387 -0.177 RESID 64 (P): ----- -0.585 ----- 0.963 -0.366 ----- RESID 65 (D): 3.505 -0.144 -0.821 -0.294 -4.305 0.880 RESID 66 (Y): 1.342 -0.477 1.298 3.605 -1.496 -1.356 RESID 67 (M): 3.384 -0.614 -4.388 2.520 -1.623 0.448 RESID 68 (R): -0.208 -0.191 -4.940 0.405 1.131 -1.358 RESID 69 (T): -3.388 -0.226 -0.635 1.322 -0.601 0.178 RESID 70 (M): 0.266 -0.162 -1.423 0.901 -0.576 0.570 RESID 71 (G): -0.109 ----- 2.337 1.750 ----- -0.314 RESID 72 (M): -0.520 -0.315 1.517 1.598 0.467 0.358 RESID 73 (N): -0.270 -0.195 3.675 0.395 0.908 0.086 RESID 74 (D): 1.693 0.039 3.323 -1.268 2.081 0.061 RESID 75 (C): -0.158 -0.614 2.153 1.071 -1.454 -0.035 RESID 76 (V): 0.886 -0.365 0.441 1.820 -0.304 -1.186 RESID 77 (R): 0.138 -0.101 -0.856 -1.017 2.338 0.384 RESID 78 (S): -3.411 -0.787 4.899 2.575 -0.136 0.023 RESID 79 (C): -3.531 0.938 7.380 -1.362 1.089 0.530 RESID 80 (R): 2.913 0.300 3.218 0.146 0.214 1.268 RESID 81 (M): 1.966 -0.879 1.179 -0.054 -0.265 0.649 RESID 82 (I): 4.505 -0.559 ----- 0.295 0.448 -0.643 RESID 83 (P): ----- -0.381 -0.234 0.648 0.077 ----- RESID 84 (L): -0.325 -0.061 -0.768 0.187 1.293 -0.639 RESID 85 (H): 3.263 -0.050 ----- 1.606 4.061 0.686 RESID 86 (H): ----- 0.304 2.439 0.127 -1.946 0.630 RESID 87 (G): -3.978 ----- 4.516 -0.049 ----- -1.727 RESID 88 (S): 0.930 -0.112 5.775 0.348 -1.667 0.182 RESID 89 (F): -1.479 -0.529 1.209 -0.873 -0.232 -0.209 RESID 90 (K): -5.559 0.351 3.734 1.228 -0.599 0.396 RESID 91 (M): -0.007 0.022 5.107 0.693 1.362 0.368 RESID 92 (R): -5.078 0.447 2.530 -0.489 3.243 -0.249 RESID 93 (L): -0.270 -0.157 1.287 -0.002 0.351 0.281 RESID 94 (Y): -3.942 0.405 -1.289 0.070 -1.451 -0.588 RESID 95 (E): -3.411 -0.012 -1.374 0.595 3.527 -0.012 RESID 96 (H): -3.567 0.453 -0.222 -0.802 1.207 0.604 RESID 97 (S): 0.330 -0.337 2.742 -1.376 -0.100 -0.066 RESID 98 (D): -4.768 -0.319 1.517 -0.206 -0.725 1.078 RESID 99 (M): -6.654 -1.454 1.688 2.889 -5.242 0.509 RESID 100 (G): -2.787 ----- 3.283 0.271 ----- -0.818 RESID 101 (G): -2.423 ----- 3.680 0.446 ----- 0.151 RESID 102 (R): -0.850 -0.497 1.831 3.502 0.155 0.643 RESID 103 (M): -0.285 -0.080 0.732 -0.225 1.766 -0.534 RESID 104 (M): 3.863 -0.206 2.937 0.247 1.392 0.491 RESID 105 (E): 1.107 0.134 1.323 0.013 2.481 -0.022 RESID 106 (L): -0.817 0.026 0.435 0.489 2.289 0.267 RESID 107 (M): -1.214 0.135 3.414 0.058 0.993 0.045 RESID 108 (D): 3.294 -0.279 4.274 -0.459 1.158 -0.026 RESID 109 (D): -2.900 0.177 -1.023 1.391 -0.321 -0.248 RESID 110 (C): -1.829 0.272 ----- 0.308 0.106 1.005 RESID 111 (P): ----- 0.121 ----- 0.110 -0.353 ----- RESID 112 (N): 0.750 -0.125 0.653 1.740 -1.166 -0.378 RESID 113 (L): 6.394 0.011 -4.478 0.937 -0.119 -0.512 RESID 114 (M): 2.879 0.123 -5.399 -0.380 -0.946 0.186 RESID 115 (D): 2.269 -0.253 -3.520 1.025 -0.230 -0.042 RESID 116 (R): -2.115 0.020 -3.585 -0.106 1.631 -0.287 RESID 117 (F): -1.216 0.435 1.157 -0.230 2.556 0.880 RESID 118 (N): 0.126 0.222 3.594 0.998 0.235 0.507 RESID 119 (M): 0.050 -0.345 4.675 1.434 2.137 0.012 RESID 120 (S): -3.665 -0.213 5.436 -0.459 1.066 0.013 RESID 121 (D): -2.723 -0.404 2.811 0.342 1.477 -0.626 RESID 122 (F): -0.167 0.045 1.827 1.157 1.201 -0.046 RESID 123 (H): -2.745 -0.189 1.319 1.254 1.913 -1.102 RESID 124 (S): -5.697 -0.633 5.730 2.545 -0.290 -0.043 RESID 125 (C): -6.070 0.149 7.038 -0.477 0.021 0.755 RESID 126 (H): 3.071 0.174 3.545 -2.139 1.214 1.013 RESID 127 (V): 4.145 -0.501 1.960 2.361 -2.174 1.465 RESID 128 (M): 2.967 -0.703 0.449 1.539 0.194 -0.915 RESID 129 (D): 2.129 0.284 0.129 0.028 1.990 0.694 RESID 130 (G): 5.963 ----- 11.488 0.118 ----- 0.318 RESID 131 (H): -4.397 0.105 3.036 1.301 1.597 -2.108 RESID 132 (W): 0.099 0.209 2.896 0.928 1.880 0.096 RESID 133 (L): -1.817 0.153 0.633 -0.740 3.494 0.472 RESID 134 (V): 0.045 0.240 3.215 -0.167 -0.430 -0.075 RESID 135 (Y): -3.025 0.566 -3.646 -0.809 -0.866 -0.341 RESID 136 (E): -3.111 -0.253 -0.703 0.932 2.331 0.853 RESID 137 (Q): -4.702 0.183 ----- 0.208 -2.391 -0.252 RESID 138 (P): ----- -0.178 -0.550 -0.863 0.607 ----- RESID 139 (N): -2.248 -0.637 3.965 0.097 -0.753 1.568 RESID 140 (Y): 4.453 -0.489 1.928 -3.036 -0.623 0.302 RESID 141 (T): 1.963 0.066 4.997 -0.392 0.389 -1.606 RESID 142 (G): -1.574 ----- 3.498 -0.488 ----- -0.079 RESID 143 (R): -0.846 -0.060 1.346 1.915 1.505 0.235 RESID 144 (Q): -3.170 0.122 2.262 -1.671 2.245 -0.599 RESID 145 (F): -8.865 -0.099 2.900 -0.722 -0.299 -0.229 RESID 146 (Y): -2.089 0.349 1.736 -1.867 -0.509 0.289 RESID 147 (L): -26.038 -0.143 2.362 0.816 1.915 0.551 RESID 148 (R): -1.922 -0.418 ----- 0.277 -0.375 -2.249 RESID 149 (P): ----- 0.026 -2.116 1.772 -0.213 ----- RESID 150 (G): 2.274 ----- 8.087 0.317 ----- 1.385 RESID 151 (E): -0.932 -0.697 1.339 1.443 -0.567 0.176 RESID 152 (Y): 0.747 -0.129 0.395 -0.511 -2.707 -0.527 RESID 153 (R): 4.123 -0.699 0.693 4.160 -2.433 -0.940 RESID 154 (S): -0.356 0.578 3.045 0.866 2.501 0.328 RESID 155 (Y): -1.600 -2.185 -2.169 -3.321 0.846 -0.022 RESID 156 (N): 4.451 -0.313 -1.738 2.389 0.852 -1.135 RESID 157 (D): -2.268 0.030 -3.460 0.743 0.338 0.392 RESID 158 (W): -4.347 0.354 -0.915 0.354 -0.454 0.155 RESID 159 (G): 0.224 ----- 1.797 0.406 ----- -0.225 RESID 160 (G): 1.362 ----- 5.761 1.744 ----- -0.467 RESID 161 (V): 1.787 0.037 -0.365 -0.076 -0.761 0.171 RESID 162 (T): 2.904 -0.468 4.939 -0.972 0.534 0.223 RESID 163 (S): -0.883 -0.765 3.951 0.037 -1.587 -1.030 RESID 164 (R): -1.569 -0.289 -0.122 0.634 1.862 -0.073 RESID 165 (M): 1.128 -0.292 1.286 0.755 3.407 -0.186 RESID 166 (G): -2.133 ----- 4.314 0.979 ----- 0.367 RESID 167 (S): -2.830 -1.187 6.350 2.441 -0.793 0.275 RESID 168 (I): -3.155 0.427 3.734 0.349 0.966 -0.227 RESID 169 (R): 0.151 0.132 3.244 -0.222 0.271 0.618 RESID 170 (R): -4.446 -0.407 -1.023 0.963 0.172 -0.093 RESID 171 (I): -4.849 0.104 2.701 -0.075 -1.269 0.355 RESID 172 (T): -2.525 0.293 4.944 -1.283 1.019 -0.385 RESID 173 (D): 0.037 -0.232 1.541 0.146 -0.154 0.439 DATA CS_STAT_INFO N RMS: 6.326 ppm Count: 161 Average Difference: 0.695 +/- 6.307 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 183 Average Difference: 0.048 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 3.480 ppm Count: 160 Average Difference: -1.960 +/- 2.885 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 170 Average Difference: -0.343 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 154 Average Difference: -0.280 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 162 Average Difference: -0.001 +/- 0.642 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 172.794 9.988 RESID 2 (G): CA 43.547 43.547 45.187 -1.640 RESID 3 (K): N 120.153 120.153 120.767 -0.614 RESID 3 (K): HA 5.015 5.015 4.490 0.525 RESID 3 (K): C 179.140 179.140 174.091 5.049 RESID 3 (K): CA 57.310 57.310 55.525 1.785 RESID 3 (K): CB 35.698 35.698 37.032 -1.334 RESID 3 (K): H 8.398 8.398 7.915 0.483 RESID 4 (I): N 129.769 129.769 122.361 7.408 RESID 4 (I): HA 4.606 4.606 5.059 -0.453 RESID 4 (I): C 180.618 180.618 173.276 7.342 RESID 4 (I): CA 58.400 58.400 58.737 -0.337 RESID 4 (I): CB 41.019 41.019 41.592 -0.573 RESID 4 (I): H 8.871 8.871 8.508 0.363 RESID 5 (I): N 125.103 125.103 127.593 -2.490 RESID 5 (I): HA 4.508 4.508 5.013 -0.505 RESID 5 (I): C 177.516 177.516 174.691 2.825 RESID 5 (I): CA 60.829 60.829 59.486 1.343 RESID 5 (I): CB 40.417 40.417 40.879 -0.462 RESID 5 (I): H 8.788 8.788 8.933 -0.145 RESID 6 (F): N 125.558 125.558 125.530 0.028 RESID 6 (F): HA 4.623 4.623 4.883 -0.260 RESID 6 (F): C 176.512 176.512 174.617 1.895 RESID 6 (F): CA 57.219 57.219 56.682 0.537 RESID 6 (F): CB 41.483 41.483 40.755 0.728 RESID 6 (F): H 8.540 8.540 9.260 -0.720 RESID 7 (Y): N 120.647 120.647 121.606 -0.959 RESID 7 (Y): HA 5.171 5.171 5.025 0.146 RESID 7 (Y): C 173.898 173.898 175.881 -1.983 RESID 7 (Y): CA 57.446 57.446 57.227 0.219 RESID 7 (Y): CB 39.310 39.310 41.619 -2.309 RESID 7 (Y): H 8.889 8.889 9.413 -0.524 RESID 8 (E): N 122.007 122.007 123.701 -1.694 RESID 8 (E): HA 4.181 4.181 4.259 -0.078 RESID 8 (E): C 174.881 174.881 176.978 -2.097 RESID 8 (E): CA 60.066 60.066 58.281 1.785 RESID 8 (E): CB 32.052 32.052 30.636 1.416 RESID 8 (E): H 8.756 8.756 8.623 0.133 RESID 9 (D): N 114.203 114.203 119.141 -4.938 RESID 9 (D): HA 5.222 5.222 4.690 0.532 RESID 9 (D): CA 52.366 52.366 52.969 -0.603 RESID 9 (D): CB 43.436 43.436 42.056 1.380 RESID 9 (D): H 7.977 7.977 8.250 -0.273 RESID 11 (N): HA 3.119 3.119 4.662 -1.543 RESID 11 (N): CA 56.660 56.660 52.518 4.142 RESID 11 (N): CB 35.050 35.050 36.610 -1.560 RESID 13 (G): C 178.281 178.281 172.865 5.416 RESID 13 (G): CA 44.446 44.446 44.909 -0.463 RESID 14 (G): N 105.348 105.348 106.888 -1.540 RESID 14 (G): C 176.463 176.463 173.966 2.497 RESID 14 (G): CA 45.111 45.111 44.841 0.270 RESID 14 (G): H 8.261 8.261 8.273 -0.012 RESID 15 (R): N 119.637 119.637 125.186 -5.549 RESID 15 (R): HA 4.211 4.211 4.376 -0.165 RESID 15 (R): C 176.574 176.574 176.201 0.373 RESID 15 (R): CA 57.332 57.332 56.134 1.198 RESID 15 (R): CB 31.412 31.412 30.443 0.969 RESID 15 (R): H 8.579 8.579 8.304 0.275 RESID 16 (Y): N 114.846 114.846 122.607 -7.761 RESID 16 (Y): HA 5.858 5.858 5.154 0.704 RESID 16 (Y): C 176.510 176.510 174.986 1.524 RESID 16 (Y): CA 54.613 54.613 55.075 -0.462 RESID 16 (Y): CB 42.418 42.418 40.345 2.073 RESID 16 (Y): H 7.617 7.617 7.940 -0.323 RESID 17 (H): N 118.443 118.443 119.184 -0.741 RESID 17 (H): HA 4.810 4.810 4.836 -0.026 RESID 17 (H): C 177.970 177.970 173.812 4.158 RESID 17 (H): CA 55.562 55.562 55.740 -0.179 RESID 17 (H): CB 33.604 33.604 33.542 0.062 RESID 17 (H): H 8.785 8.785 8.666 0.119 RESID 18 (E): N 126.223 126.223 125.954 0.269 RESID 18 (E): HA 4.838 4.838 4.643 0.195 RESID 18 (E): C 176.504 176.504 175.433 1.071 RESID 18 (E): CA 55.099 55.099 56.351 -1.252 RESID 18 (E): CB 32.122 32.122 30.556 1.566 RESID 18 (E): H 8.529 8.529 8.792 -0.263 RESID 19 (C): N 121.383 121.383 123.068 -1.685 RESID 19 (C): HA 4.657 4.657 4.712 -0.055 RESID 19 (C): C 178.018 178.018 173.819 4.199 RESID 19 (C): CA 58.777 58.777 58.548 0.229 RESID 19 (C): CB 29.812 29.812 31.294 -1.482 RESID 19 (C): H 9.163 9.163 9.191 -0.028 RESID 20 (M): N 126.877 126.877 120.463 6.414 RESID 20 (M): HA 5.295 5.295 4.778 0.517 RESID 20 (M): C 176.776 176.776 174.590 2.186 RESID 20 (M): CA 55.260 55.260 55.791 -0.531 RESID 20 (M): CB 33.370 33.370 33.382 -0.012 RESID 20 (M): H 8.995 8.995 8.800 0.195 RESID 21 (S): N 179.042 179.042 115.262 63.780 RESID 21 (S): HA 4.658 4.658 4.789 -0.131 RESID 21 (S): C 179.042 179.042 173.214 5.828 RESID 21 (S): CA 57.586 57.586 57.272 0.314 RESID 21 (S): CB 65.782 65.782 66.009 -0.227 RESID 21 (S): H 7.990 7.990 7.716 0.274 RESID 22 (D): N 117.203 117.203 119.933 -2.730 RESID 22 (D): HA 4.951 4.951 4.611 0.340 RESID 22 (D): C 173.564 173.564 175.755 -2.191 RESID 22 (D): CA 55.471 55.471 54.765 0.706 RESID 22 (D): CB 41.819 41.819 40.911 0.908 RESID 22 (D): H 8.317 8.317 8.502 -0.185 RESID 23 (C): N 121.308 121.308 121.519 -0.211 RESID 23 (C): HA 4.791 4.791 4.738 0.053 RESID 23 (C): C 177.265 177.265 174.212 3.053 RESID 23 (C): CA 59.963 59.963 57.819 2.144 RESID 23 (C): CB 29.412 29.412 30.761 -1.349 RESID 23 (C): H 9.410 9.410 8.914 0.496 RESID 24 (A): N 131.693 131.693 128.875 2.818 RESID 24 (A): HA 3.522 3.522 3.833 -0.311 RESID 24 (A): C 175.455 175.455 175.441 0.014 RESID 24 (A): CA 54.614 54.614 52.526 2.088 RESID 24 (A): CB 19.175 19.175 19.069 0.106 RESID 24 (A): H 9.210 9.210 8.734 0.476 RESID 25 (D): N 113.873 113.873 118.411 -4.538 RESID 25 (D): HA 4.895 4.895 4.885 0.010 RESID 25 (D): C 174.970 174.970 175.334 -0.364 RESID 25 (D): CA 53.920 53.920 53.381 0.539 RESID 25 (D): CB 40.564 40.564 41.309 -0.745 RESID 25 (D): H 7.524 7.524 7.605 -0.081 RESID 26 (L): N 127.166 127.166 125.118 2.048 RESID 26 (L): HA 3.999 3.999 4.102 -0.103 RESID 26 (L): C 173.727 173.727 177.192 -3.465 RESID 26 (L): CA 56.151 56.151 55.024 1.127 RESID 26 (L): CB 42.359 42.359 42.057 0.302 RESID 26 (L): H 8.495 8.495 9.079 -0.584 RESID 27 (H): N 118.732 118.732 119.680 -0.948 RESID 27 (H): HA 4.537 4.537 4.387 0.150 RESID 27 (H): C 175.667 175.667 175.578 0.089 RESID 27 (H): CA 57.793 57.793 59.268 -1.475 RESID 27 (H): CB 28.038 28.038 29.615 -1.577 RESID 27 (H): H 8.446 8.446 7.698 0.748 RESID 28 (S): N 112.598 112.598 112.061 0.537 RESID 28 (S): HA 3.792 3.792 4.169 -0.377 RESID 28 (S): C 177.551 177.551 174.968 2.583 RESID 28 (S): CA 60.406 60.406 60.134 0.272 RESID 28 (S): CB 62.814 62.814 63.459 -0.645 RESID 28 (S): H 7.237 7.237 7.935 -0.698 RESID 29 (Y): N 118.301 118.301 118.045 0.256 RESID 29 (Y): HA 4.302 4.302 4.213 0.089 RESID 29 (Y): C 176.283 176.283 174.340 1.943 RESID 29 (Y): CA 58.668 58.668 60.359 -1.691 RESID 29 (Y): CB 39.471 39.471 39.761 -0.290 RESID 29 (Y): H 7.224 7.224 7.250 -0.026 RESID 30 (F): N 112.713 112.713 112.297 0.416 RESID 30 (F): HA 4.682 4.682 4.657 0.025 RESID 30 (F): C 177.785 177.785 173.402 4.383 RESID 30 (F): CA 55.924 55.924 56.514 -0.590 RESID 30 (F): CB 39.744 39.744 40.477 -0.733 RESID 30 (F): H 7.173 7.173 7.391 -0.218 RESID 31 (N): N 115.959 115.959 117.753 -1.794 RESID 31 (N): HA 4.710 4.710 4.448 0.262 RESID 31 (N): C 176.537 176.537 174.615 1.922 RESID 31 (N): CA 53.551 53.551 53.053 0.498 RESID 31 (N): CB 40.056 40.056 39.521 0.535 RESID 31 (N): H 8.918 8.918 8.616 0.302 RESID 32 (R): N 117.693 117.693 117.180 0.513 RESID 32 (R): HA 4.627 4.627 4.739 -0.112 RESID 32 (R): C 178.177 178.177 174.101 4.076 RESID 32 (R): CA 55.156 55.156 55.627 -0.471 RESID 32 (R): CB 33.091 33.091 34.389 -1.298 RESID 32 (R): H 7.893 7.893 7.814 0.079 RESID 33 (C): N 119.494 119.494 120.484 -0.990 RESID 33 (C): HA 4.952 4.952 4.725 0.227 RESID 33 (C): C 176.223 176.223 174.009 2.214 RESID 33 (C): CA 58.307 58.307 58.080 0.228 RESID 33 (C): CB 28.751 28.751 29.889 -1.138 RESID 33 (C): H 8.161 8.161 8.783 -0.622 RESID 34 (H): N 126.786 126.786 124.986 1.800 RESID 34 (H): HA 5.022 5.022 4.427 0.595 RESID 34 (H): C 176.224 176.224 174.253 1.971 RESID 34 (H): CA 56.698 56.698 56.703 -0.005 RESID 34 (H): CB 33.309 33.309 32.058 1.251 RESID 34 (H): H 8.325 8.325 8.553 -0.228 RESID 35 (S): N 113.132 113.132 114.179 -1.047 RESID 35 (S): HA 5.264 5.264 5.177 0.087 RESID 35 (S): C 179.093 179.093 172.606 6.487 RESID 35 (S): CA 59.951 59.951 56.756 3.195 RESID 35 (S): CB 65.754 65.754 64.812 0.942 RESID 35 (S): H 8.489 8.489 8.086 0.403 RESID 36 (I): N 119.607 119.607 124.231 -4.624 RESID 36 (I): HA 5.369 5.369 4.660 0.709 RESID 36 (I): C 176.313 176.313 173.900 2.413 RESID 36 (I): CA 60.494 60.494 60.129 0.365 RESID 36 (I): CB 45.770 45.770 42.576 3.194 RESID 36 (I): H 8.579 8.579 8.812 -0.233 RESID 37 (R): N 126.328 126.328 124.946 1.382 RESID 37 (R): HA 4.959 4.959 4.875 0.084 RESID 37 (R): C 176.785 176.785 174.105 2.680 RESID 37 (R): CA 56.114 56.114 55.290 0.824 RESID 37 (R): CB 34.334 34.334 33.898 0.436 RESID 37 (R): H 9.342 9.342 8.915 0.427 RESID 38 (V): N 125.466 125.466 127.920 -2.454 RESID 38 (V): HA 4.324 4.324 4.567 -0.243 RESID 38 (V): C 175.196 175.196 175.872 -0.676 RESID 38 (V): CA 62.436 62.436 61.902 0.534 RESID 38 (V): CB 31.674 31.674 32.541 -0.868 RESID 38 (V): H 9.122 9.122 9.052 0.070 RESID 39 (E): N 128.582 128.582 128.901 -0.319 RESID 39 (E): HA 4.084 4.084 4.247 -0.163 RESID 39 (E): C 175.200 175.200 176.240 -1.040 RESID 39 (E): CA 58.498 58.498 57.866 0.632 RESID 39 (E): CB 31.830 31.830 30.788 1.042 RESID 39 (E): H 8.258 8.258 8.649 -0.391 RESID 40 (S): N 108.412 108.412 110.571 -2.159 RESID 40 (S): HA 4.343 4.343 4.478 -0.135 RESID 40 (S): C 178.000 178.000 172.983 5.017 RESID 40 (S): CA 57.623 57.623 58.118 -0.495 RESID 40 (S): CB 64.539 64.539 64.140 0.399 RESID 40 (S): H 7.753 7.753 7.370 0.383 RESID 41 (G): N 109.451 109.451 111.825 -2.374 RESID 41 (G): C 179.855 179.855 172.547 7.308 RESID 41 (G): CA 44.884 44.884 44.645 0.239 RESID 41 (G): H 8.714 8.714 8.373 0.341 RESID 42 (C): N 112.295 112.295 119.018 -6.723 RESID 42 (C): HA 4.934 4.934 4.970 -0.036 RESID 42 (C): C 178.663 178.663 173.698 4.965 RESID 42 (C): CA 56.877 56.877 58.157 -1.280 RESID 42 (C): CB 31.679 31.679 31.668 0.011 RESID 42 (C): H 7.794 7.794 8.522 -0.728 RESID 43 (F): N 118.841 118.841 122.402 -3.561 RESID 43 (F): HA 5.124 5.124 4.750 0.374 RESID 43 (F): C 178.045 178.045 172.836 5.209 RESID 43 (F): CA 56.490 56.490 57.201 -0.711 RESID 43 (F): CB 44.957 44.957 43.729 1.228 RESID 43 (F): H 8.509 8.509 8.570 -0.061 RESID 44 (M): N 119.494 119.494 126.323 -6.829 RESID 44 (M): HA 5.442 5.442 5.012 0.430 RESID 44 (M): C 174.336 174.336 173.867 0.469 RESID 44 (M): CA 52.992 52.992 53.786 -0.794 RESID 44 (M): CB 33.835 33.835 35.619 -1.784 RESID 44 (M): H 9.110 9.110 8.126 0.984 RESID 45 (V): N 117.666 117.666 122.527 -4.861 RESID 45 (V): HA 5.387 5.387 4.776 0.611 RESID 45 (V): C 177.844 177.844 173.624 4.220 RESID 45 (V): CA 59.633 59.633 59.810 -0.177 RESID 45 (V): CB 34.280 34.280 34.179 0.101 RESID 45 (V): H 9.345 9.345 8.725 0.620 RESID 46 (Y): N 117.876 117.876 123.948 -6.072 RESID 46 (Y): HA 6.005 6.005 5.221 0.784 RESID 46 (Y): C 173.152 173.152 175.559 -2.407 RESID 46 (Y): CA 56.683 56.683 57.493 -0.810 RESID 46 (Y): CB 41.025 41.025 42.127 -1.102 RESID 46 (Y): H 8.145 8.145 9.320 -1.175 RESID 47 (D): N 119.783 119.783 122.135 -2.352 RESID 47 (D): HA 4.885 4.885 4.711 0.174 RESID 47 (D): C 176.040 176.040 175.782 0.258 RESID 47 (D): CA 53.826 53.826 54.597 -0.771 RESID 47 (D): CB 41.067 41.067 41.694 -0.627 RESID 47 (D): H 8.690 8.690 8.708 -0.018 RESID 48 (R): N 116.008 116.008 116.818 -0.810 RESID 48 (R): HA 4.738 4.738 4.715 0.023 RESID 48 (R): C 175.495 175.495 175.385 0.110 RESID 48 (R): CA 54.345 54.345 54.539 -0.194 RESID 48 (R): CB 34.662 34.662 34.657 0.005 RESID 48 (R): H 7.627 7.627 8.021 -0.394 RESID 49 (T): N 110.526 110.526 114.367 -3.841 RESID 49 (T): HA 3.790 3.790 4.080 -0.290 RESID 49 (T): C 176.951 176.951 175.273 1.678 RESID 49 (T): CA 62.112 62.112 62.840 -0.728 RESID 49 (T): CB 70.189 70.189 69.075 1.114 RESID 49 (T): H 8.173 8.173 8.329 -0.156 RESID 50 (N): N 112.515 112.515 120.495 -7.980 RESID 50 (N): HA 3.249 3.249 3.545 -0.296 RESID 50 (N): C 178.172 178.172 173.438 4.734 RESID 50 (N): CA 54.377 54.377 53.164 1.213 RESID 50 (N): CB 36.907 36.907 37.389 -0.482 RESID 50 (N): H 9.654 9.654 8.032 1.622 RESID 51 (F): N 110.557 110.557 109.952 0.605 RESID 51 (F): HA 2.650 2.650 2.612 0.038 RESID 51 (F): C 176.292 176.292 174.033 2.259 RESID 51 (F): CA 55.668 55.668 57.647 -1.979 RESID 51 (F): CB 35.932 35.932 35.112 0.820 RESID 51 (F): H 7.568 7.568 7.413 0.155 RESID 52 (M): N 117.547 117.547 116.671 0.876 RESID 52 (M): HA 4.859 4.859 5.051 -0.192 RESID 52 (M): C 177.399 177.399 175.656 1.743 RESID 52 (M): CA 53.946 53.946 53.836 0.110 RESID 52 (M): CB 35.335 35.335 36.657 -1.322 RESID 52 (M): H 6.355 6.355 7.471 -1.116 RESID 53 (G): N 103.445 103.445 106.994 -3.549 RESID 53 (G): C 175.327 175.327 174.233 1.094 RESID 53 (G): CA 44.583 44.583 44.715 -0.132 RESID 53 (G): H 8.256 8.256 8.558 -0.302 RESID 54 (R): N 124.195 124.195 122.718 1.477 RESID 54 (R): HA 4.162 4.162 3.930 0.232 RESID 54 (R): C 177.235 177.235 175.916 1.319 RESID 54 (R): CA 57.200 57.200 57.453 -0.253 RESID 54 (R): CB 31.215 31.215 30.293 0.922 RESID 54 (R): H 9.034 9.034 8.560 0.474 RESID 55 (Q): N 118.867 118.867 122.575 -3.708 RESID 55 (Q): HA 5.019 5.019 4.659 0.360 RESID 55 (Q): C 176.166 176.166 174.836 1.330 RESID 55 (Q): CA 53.114 53.114 54.541 -1.427 RESID 55 (Q): CB 31.471 31.471 30.332 1.139 RESID 55 (Q): H 7.657 7.657 8.305 -0.648 RESID 56 (Y): N 117.323 117.323 122.213 -4.890 RESID 56 (Y): HA 4.450 4.450 4.691 -0.241 RESID 56 (Y): C 177.276 177.276 174.106 3.170 RESID 56 (Y): CA 57.213 57.213 56.811 0.402 RESID 56 (Y): CB 41.560 41.560 41.940 -0.380 RESID 56 (Y): H 8.704 8.704 8.813 -0.109 RESID 57 (F): N 125.557 125.557 124.712 0.845 RESID 57 (F): HA 5.217 5.217 4.831 0.386 RESID 57 (F): C 176.412 176.412 174.138 2.274 RESID 57 (F): CA 58.371 58.371 57.224 1.147 RESID 57 (F): CB 40.989 40.989 40.291 0.698 RESID 57 (F): H 8.600 8.600 9.005 -0.405 RESID 58 (L): N 129.141 129.141 129.592 -0.451 RESID 58 (L): HA 4.355 4.355 4.561 -0.206 RESID 58 (L): C 177.356 177.356 174.955 2.401 RESID 58 (L): CA 53.850 53.850 53.344 0.506 RESID 58 (L): CB 44.886 44.886 43.437 1.449 RESID 58 (L): H 8.969 8.969 8.500 0.469 RESID 59 (R): N 118.569 118.569 123.563 -4.994 RESID 59 (R): HA 4.563 4.563 4.431 0.132 RESID 59 (R): C 175.341 175.341 175.970 -0.629 RESID 59 (R): CA 53.734 53.734 54.446 -0.712 RESID 59 (R): CB 32.396 32.396 33.194 -0.798 RESID 59 (R): H 7.107 7.107 8.156 -1.049 RESID 60 (R): N 121.635 121.635 123.018 -1.383 RESID 60 (R): HA 3.965 3.965 3.938 0.027 RESID 60 (R): C 175.525 175.525 175.264 0.261 RESID 60 (R): CA 57.954 57.954 57.892 0.061 RESID 60 (R): CB 30.890 30.890 29.595 1.295 RESID 60 (R): H 8.258 8.258 8.063 0.195 RESID 61 (G): N 112.955 112.955 114.142 -1.187 RESID 61 (G): C 180.518 180.518 171.285 9.233 RESID 61 (G): CA 44.678 44.678 44.683 -0.005 RESID 61 (G): H 8.706 8.706 7.937 0.769 RESID 62 (E): N 117.563 117.563 119.348 -1.785 RESID 62 (E): HA 4.549 4.549 4.560 -0.011 RESID 62 (E): C 176.249 176.249 175.152 1.097 RESID 62 (E): CA 55.813 55.813 54.525 1.288 RESID 62 (E): CB 32.844 32.844 31.498 1.346 RESID 62 (E): H 8.161 8.161 8.258 -0.097 RESID 63 (Y): N 119.057 119.057 125.662 -6.605 RESID 63 (Y): HA 5.176 5.176 4.936 0.240 RESID 63 (Y): CA 55.273 55.273 56.144 -0.871 RESID 63 (Y): CB 38.048 38.048 39.334 -1.286 RESID 63 (Y): H 8.827 8.827 8.926 -0.099 RESID 64 (P): HA 3.684 3.684 4.077 -0.393 RESID 64 (P): CA 64.970 64.970 64.064 0.906 RESID 64 (P): CB 32.135 32.135 32.435 -0.300 RESID 65 (D): N 118.810 118.810 114.898 3.912 RESID 65 (D): HA 5.047 5.047 5.187 -0.140 RESID 65 (D): C 174.175 174.175 175.096 -0.921 RESID 65 (D): CA 53.574 53.574 53.677 -0.103 RESID 65 (D): CB 39.805 39.805 43.934 -4.128 RESID 65 (D): H 8.600 8.600 7.650 0.950 RESID 66 (Y): N 119.662 119.662 116.444 3.218 RESID 66 (Y): HA 4.401 4.401 4.832 -0.431 RESID 66 (Y): C 175.431 175.431 175.473 -0.042 RESID 66 (Y): CA 60.973 60.973 57.834 3.139 RESID 66 (Y): CB 38.024 38.024 40.443 -2.419 RESID 66 (Y): H 6.530 6.530 7.965 -1.435 RESID 67 (M): N 121.502 121.502 119.802 1.700 RESID 67 (M): HA 3.626 3.626 3.979 -0.353 RESID 67 (M): C 172.742 172.742 177.660 -4.918 RESID 67 (M): CA 59.998 59.998 59.133 0.865 RESID 67 (M): CB 32.064 32.064 32.458 -0.394 RESID 67 (M): H 8.299 8.299 7.821 0.478 RESID 68 (R): N 116.824 116.824 116.797 0.027 RESID 68 (R): HA 4.155 4.155 4.399 -0.244 RESID 68 (R): C 171.982 171.982 177.375 -5.393 RESID 68 (R): CA 58.600 58.600 57.905 0.695 RESID 68 (R): CB 31.056 31.056 29.817 1.240 RESID 68 (R): H 6.919 6.919 8.258 -1.339 RESID 69 (T): N 111.292 111.292 114.333 -3.041 RESID 69 (T): HA 4.101 4.101 4.218 -0.117 RESID 69 (T): C 174.584 174.584 174.678 -0.094 RESID 69 (T): CA 65.512 65.512 64.282 1.230 RESID 69 (T): CB 68.821 68.821 69.134 -0.313 RESID 69 (T): H 8.020 8.020 8.054 -0.034 RESID 70 (M): N 117.481 117.481 117.249 0.232 RESID 70 (M): HA 4.496 4.496 4.615 -0.119 RESID 70 (M): C 175.015 175.015 176.720 -1.705 RESID 70 (M): CA 56.029 56.029 54.044 1.985 RESID 70 (M): CB 33.013 33.013 33.832 -0.819 RESID 70 (M): H 8.315 8.315 7.542 0.773 RESID 71 (G): N 108.537 108.537 108.592 -0.055 RESID 71 (G): C 176.534 176.534 173.557 2.977 RESID 71 (G): CA 47.209 47.209 45.399 1.810 RESID 71 (G): H 7.352 7.352 7.845 -0.493 RESID 72 (M): N 118.363 118.363 118.098 0.265 RESID 72 (M): HA 4.375 4.375 4.795 -0.420 RESID 72 (M): C 176.034 176.034 175.281 0.753 RESID 72 (M): CA 55.884 55.884 54.242 1.642 RESID 72 (M): CB 35.756 35.756 35.369 0.387 RESID 72 (M): H 7.888 7.888 7.484 0.404 RESID 73 (N): N 119.052 119.052 119.190 -0.138 RESID 73 (N): HA 4.721 4.721 4.842 -0.121 RESID 73 (N): C 177.307 177.307 173.627 3.680 RESID 73 (N): CA 53.866 53.866 52.560 1.306 RESID 73 (N): CB 39.872 39.872 37.975 1.897 RESID 73 (N): H 8.956 8.956 8.670 0.286 RESID 74 (D): N 118.536 118.536 116.678 1.858 RESID 74 (D): HA 4.876 4.876 4.569 0.307 RESID 74 (D): C 177.595 177.595 174.552 3.043 RESID 74 (D): CA 52.546 52.546 53.767 -1.221 RESID 74 (D): CB 44.043 44.043 41.165 2.878 RESID 74 (D): H 7.831 7.831 7.558 0.273 RESID 75 (C): N 116.378 116.378 117.110 -0.732 RESID 75 (C): HA 4.661 4.661 5.249 -0.588 RESID 75 (C): C 177.301 177.301 175.915 1.386 RESID 75 (C): CA 58.072 58.072 56.457 1.615 RESID 75 (C): CB 29.613 29.613 30.415 -0.802 RESID 75 (C): H 8.527 8.527 8.416 0.111 RESID 76 (V): N 116.516 116.516 119.530 -3.014 RESID 76 (V): HA 3.910 3.910 4.047 -0.137 RESID 76 (V): C 175.906 175.906 175.930 -0.024 RESID 76 (V): CA 63.823 63.823 64.130 -0.307 RESID 76 (V): CB 32.705 32.705 32.187 0.518 RESID 76 (V): H 7.296 7.296 8.363 -1.067 RESID 77 (R): N 120.435 120.435 123.397 -2.962 RESID 77 (R): HA 4.380 4.380 4.519 -0.139 RESID 77 (R): C 175.519 175.519 176.085 -0.566 RESID 77 (R): CA 55.408 55.408 55.955 -0.547 RESID 77 (R): CB 34.212 34.212 32.653 1.559 RESID 77 (R): H 8.923 8.923 8.884 0.039 RESID 78 (S): N 110.315 110.315 113.077 -2.762 RESID 78 (S): HA 4.533 4.533 5.268 -0.735 RESID 78 (S): C 177.603 177.603 172.441 5.162 RESID 78 (S): CA 59.512 59.512 56.576 2.936 RESID 78 (S): CB 65.883 65.883 65.671 0.212 RESID 78 (S): H 8.100 8.100 8.065 0.035 RESID 79 (C): N 112.901 112.901 115.708 -2.807 RESID 79 (C): HA 6.317 6.317 5.379 0.938 RESID 79 (C): C 179.601 179.601 172.544 7.057 RESID 79 (C): CA 56.479 56.479 57.745 -1.266 RESID 79 (C): CB 32.350 32.350 31.995 0.355 RESID 79 (C): H 9.438 9.438 9.268 0.170 RESID 80 (R): N 122.877 122.877 121.225 1.652 RESID 80 (R): HA 5.027 5.027 4.711 0.316 RESID 80 (R): C 176.888 176.888 173.742 3.146 RESID 80 (R): CA 54.686 54.686 54.682 0.004 RESID 80 (R): CB 34.686 34.686 34.706 -0.020 RESID 80 (R): H 10.005 10.005 8.766 1.239 RESID 81 (M): N 125.699 125.699 122.903 2.796 RESID 81 (M): HA 3.494 3.494 4.526 -1.032 RESID 81 (M): C 176.369 176.369 175.465 0.904 RESID 81 (M): CA 55.587 55.587 54.025 1.562 RESID 81 (M): CB 34.241 34.241 34.320 -0.079 RESID 81 (M): H 9.198 9.198 8.475 0.723 RESID 82 (I): N 131.119 131.119 128.719 2.400 RESID 82 (I): HA 4.034 4.034 4.266 -0.232 RESID 82 (I): CA 58.850 58.850 59.056 -0.206 RESID 82 (I): CB 38.193 38.193 37.391 0.802 RESID 82 (I): H 7.744 7.744 8.693 -0.949 RESID 83 (P): HA 4.201 4.201 4.545 -0.344 RESID 83 (P): C 176.434 176.434 176.423 0.011 RESID 83 (P): CA 62.426 62.426 62.048 0.378 RESID 83 (P): CB 32.394 32.394 32.473 -0.079 RESID 84 (L): N 120.509 120.509 121.305 -0.796 RESID 84 (L): HA 4.240 4.240 4.512 -0.272 RESID 84 (L): C 174.899 174.899 176.692 -1.793 RESID 84 (L): CA 54.527 54.527 53.877 0.650 RESID 84 (L): CB 41.560 41.560 39.827 1.734 RESID 84 (L): H 7.873 7.873 8.375 -0.502 RESID 85 (H): N 125.245 125.245 119.773 5.472 RESID 85 (H): HA 4.584 4.584 4.187 0.397 RESID 85 (H): CA 56.167 56.167 56.409 -0.242 RESID 85 (H): CB 32.644 32.644 29.539 3.105 RESID 85 (H): H 8.600 8.600 8.255 0.345 RESID 86 (H): HA 4.761 4.761 4.965 -0.204 RESID 86 (H): C 177.250 177.250 173.918 3.332 RESID 86 (H): CA 54.709 54.709 55.070 -0.361 RESID 86 (H): CB 29.670 29.670 29.310 0.360 RESID 86 (H): H 8.500 8.500 9.145 -0.645 RESID 87 (G): N 107.909 107.909 109.957 -2.048 RESID 87 (G): C 178.627 178.627 172.889 5.738 RESID 87 (G): CA 44.861 44.861 45.026 -0.166 RESID 87 (G): H 6.662 6.662 8.576 -1.914 RESID 88 (S): N 116.742 116.742 114.529 2.213 RESID 88 (S): HA 4.528 4.528 4.742 -0.214 RESID 88 (S): C 178.527 178.527 172.647 5.880 RESID 88 (S): CA 58.279 58.279 57.575 0.704 RESID 88 (S): CB 64.360 64.360 65.101 -0.741 RESID 88 (S): H 8.235 8.235 8.154 0.081 RESID 89 (F): N 119.985 119.985 119.676 0.309 RESID 89 (F): HA 4.568 4.568 5.287 -0.719 RESID 89 (F): C 176.551 176.551 175.680 0.871 RESID 89 (F): CA 56.735 56.735 57.369 -0.634 RESID 89 (F): CB 41.321 41.321 40.886 0.435 RESID 89 (F): H 8.478 8.478 8.672 -0.194 RESID 90 (K): N 122.179 122.179 127.126 -4.947 RESID 90 (K): HA 5.156 5.156 4.851 0.305 RESID 90 (K): C 177.501 177.501 173.649 3.852 RESID 90 (K): CA 57.812 57.812 56.520 1.292 RESID 90 (K): CB 35.701 35.701 36.525 -0.824 RESID 90 (K): H 9.130 9.130 8.592 0.538 RESID 91 (M): N 127.037 127.037 126.121 0.916 RESID 91 (M): HA 4.835 4.835 4.892 -0.057 RESID 91 (M): C 179.276 179.276 173.891 5.385 RESID 91 (M): CA 54.527 54.527 53.625 0.902 RESID 91 (M): CB 36.920 36.920 36.416 0.504 RESID 91 (M): H 9.202 9.202 8.835 0.367 RESID 92 (R): N 121.520 121.520 125.985 -4.465 RESID 92 (R): HA 4.868 4.868 4.529 0.339 RESID 92 (R): C 177.432 177.432 174.908 2.524 RESID 92 (R): CA 54.998 54.998 55.218 -0.220 RESID 92 (R): CB 34.485 34.485 31.524 2.961 RESID 92 (R): H 8.776 8.776 9.002 -0.226 RESID 93 (L): N 124.749 124.749 124.628 0.121 RESID 93 (L): HA 4.275 4.275 4.448 -0.173 RESID 93 (L): C 176.662 176.662 175.539 1.123 RESID 93 (L): CA 53.696 53.696 53.760 -0.064 RESID 93 (L): CB 44.890 44.890 44.390 0.500 RESID 93 (L): H 8.841 8.841 8.729 0.112 RESID 94 (Y): N 116.673 116.673 120.997 -4.324 RESID 94 (Y): HA 5.424 5.424 4.974 0.450 RESID 94 (Y): C 175.232 175.232 175.596 -0.364 RESID 94 (Y): CA 57.061 57.061 57.080 -0.019 RESID 94 (Y): CB 40.363 40.363 41.493 -1.130 RESID 94 (Y): H 8.161 8.161 8.879 -0.718 RESID 95 (E): N 121.556 121.556 123.571 -2.015 RESID 95 (E): HA 4.034 4.034 4.178 -0.144 RESID 95 (E): C 174.587 174.587 176.403 -1.816 RESID 95 (E): CA 58.960 58.960 58.425 0.535 RESID 95 (E): CB 33.524 33.524 30.218 3.306 RESID 95 (E): H 8.537 8.537 8.563 -0.026 RESID 96 (H): N 113.214 113.214 116.726 -3.512 RESID 96 (H): HA 5.306 5.306 4.828 0.478 RESID 96 (H): C 175.830 175.830 175.819 0.011 RESID 96 (H): CA 53.146 53.146 53.863 -0.717 RESID 96 (H): CB 33.364 33.364 31.902 1.462 RESID 96 (H): H 8.154 8.154 7.686 0.468 RESID 97 (S): N 115.997 115.997 115.514 0.483 RESID 97 (S): HA 4.196 4.196 4.691 -0.495 RESID 97 (S): C 177.588 177.588 175.362 2.226 RESID 97 (S): CA 59.180 59.180 59.035 0.145 RESID 97 (S): CB 63.740 63.740 63.721 0.019 RESID 97 (S): H 8.728 8.728 8.803 -0.075 RESID 98 (D): N 116.560 116.560 121.871 -5.311 RESID 98 (D): HA 3.965 3.965 4.276 -0.311 RESID 98 (D): C 176.991 176.991 175.451 1.540 RESID 98 (D): CA 56.873 56.873 56.988 -0.115 RESID 98 (D): CB 39.514 39.514 40.072 -0.558 RESID 98 (D): H 9.714 9.714 8.682 1.032 RESID 99 (M): N 112.109 112.109 119.136 -7.027 RESID 99 (M): HA 2.689 2.689 4.041 -1.352 RESID 99 (M): C 176.133 176.133 174.810 1.323 RESID 99 (M): CA 56.596 56.596 53.599 2.997 RESID 99 (M): CB 27.203 27.203 32.593 -5.391 RESID 99 (M): H 8.425 8.425 7.951 0.474 RESID 100 (G): N 104.572 104.572 107.060 -2.488 RESID 100 (G): C 177.855 177.855 174.451 3.404 RESID 100 (G): CA 44.345 44.345 44.054 0.291 RESID 100 (G): H 6.670 6.670 7.529 -0.859 RESID 101 (G): N 105.792 105.792 107.705 -1.913 RESID 101 (G): C 177.525 177.525 173.874 3.651 RESID 101 (G): CA 45.106 45.106 44.175 0.931 RESID 101 (G): H 8.446 8.446 7.927 0.519 RESID 102 (R): N 121.688 121.688 120.787 0.901 RESID 102 (R): HA 3.998 3.998 4.268 -0.270 RESID 102 (R): C 177.803 177.803 176.270 1.533 RESID 102 (R): CA 58.368 58.368 55.771 2.597 RESID 102 (R): CB 31.684 31.684 31.208 0.476 RESID 102 (R): H 8.785 8.785 8.108 0.677 RESID 103 (M): N 122.371 122.371 123.001 -0.630 RESID 103 (M): HA 4.754 4.754 4.721 0.033 RESID 103 (M): C 175.490 175.490 175.401 0.089 RESID 103 (M): CA 53.993 53.993 54.407 -0.414 RESID 103 (M): CB 34.860 34.860 33.100 1.760 RESID 103 (M): H 7.905 7.905 8.363 -0.458 RESID 104 (M): N 127.629 127.629 123.923 3.706 RESID 104 (M): HA 4.318 4.318 4.563 -0.245 RESID 104 (M): C 177.870 177.870 174.503 3.367 RESID 104 (M): CA 54.080 54.080 53.457 0.623 RESID 104 (M): CB 35.315 35.315 34.626 0.689 RESID 104 (M): H 8.796 8.796 8.291 0.505 RESID 105 (E): N 123.753 123.753 123.016 0.737 RESID 105 (E): HA 4.846 4.846 4.797 0.049 RESID 105 (E): C 176.871 176.871 175.576 1.295 RESID 105 (E): CA 55.688 55.688 55.591 0.097 RESID 105 (E): CB 33.515 33.515 31.128 2.387 RESID 105 (E): H 8.467 8.467 8.587 -0.120 RESID 106 (L): N 125.076 125.076 126.087 -1.011 RESID 106 (L): HA 4.888 4.888 4.904 -0.016 RESID 106 (L): C 175.666 175.666 175.078 0.588 RESID 106 (L): CA 54.900 54.900 54.289 0.611 RESID 106 (L): CB 46.797 46.797 44.483 2.314 RESID 106 (L): H 8.933 8.933 9.047 -0.114 RESID 107 (M): N 120.889 120.889 123.605 -2.716 RESID 107 (M): HA 5.152 5.152 4.983 0.169 RESID 107 (M): C 177.873 177.873 174.258 3.615 RESID 107 (M): CA 55.430 55.430 55.757 -0.327 RESID 107 (M): CB 35.107 35.107 33.850 1.257 RESID 107 (M): H 9.099 9.099 9.093 0.006 RESID 108 (D): N 120.261 120.261 119.220 1.041 RESID 108 (D): HA 4.449 4.449 4.956 -0.507 RESID 108 (D): C 178.998 178.998 174.358 4.640 RESID 108 (D): CA 51.953 51.953 53.147 -1.194 RESID 108 (D): CB 43.335 43.335 42.907 0.428 RESID 108 (D): H 7.874 7.874 7.896 -0.022 RESID 109 (D): N 115.191 115.191 119.828 -4.637 RESID 109 (D): HA 4.838 4.838 4.574 0.264 RESID 109 (D): C 174.768 174.768 175.871 -1.103 RESID 109 (D): CA 55.106 55.106 54.404 0.702 RESID 109 (D): CB 41.058 41.058 41.279 -0.221 RESID 109 (D): H 8.065 8.065 8.484 -0.419 RESID 110 (C): N 120.716 120.716 123.788 -3.072 RESID 110 (C): HA 5.139 5.139 4.999 0.140 RESID 110 (C): CA 55.817 55.817 55.495 0.322 RESID 110 (C): CB 29.730 29.730 28.673 1.057 RESID 110 (C): H 9.583 9.583 8.376 1.207 RESID 111 (P): HA 3.971 3.971 4.528 -0.557 RESID 111 (P): CA 64.144 64.144 64.408 -0.264 RESID 111 (P): CB 31.909 31.909 32.657 -0.748 RESID 112 (N): N 116.300 116.300 115.641 0.659 RESID 112 (N): HA 4.775 4.775 4.837 -0.062 RESID 112 (N): C 175.948 175.948 175.375 0.573 RESID 112 (N): CA 54.121 54.121 51.384 2.737 RESID 112 (N): CB 38.709 38.709 38.053 0.656 RESID 112 (N): H 7.385 7.385 7.907 -0.522 RESID 113 (L): N 129.895 129.895 122.585 7.310 RESID 113 (L): HA 4.157 4.157 4.195 -0.038 RESID 113 (L): C 173.709 173.709 178.107 -4.398 RESID 113 (L): CA 58.889 58.889 57.733 1.156 RESID 113 (L): CB 42.451 42.451 42.067 0.384 RESID 113 (L): H 8.154 8.154 8.624 -0.470 RESID 114 (M): N 120.939 120.939 118.673 2.266 RESID 114 (M): HA 4.204 4.204 4.116 0.088 RESID 114 (M): C 171.942 171.942 177.518 -5.576 RESID 114 (M): CA 58.354 58.354 58.755 -0.401 RESID 114 (M): CB 31.118 31.118 32.164 -1.046 RESID 114 (M): H 8.421 8.421 8.246 0.175 RESID 115 (D): N 119.204 119.204 118.204 1.000 RESID 115 (D): HA 4.273 4.273 4.672 -0.399 RESID 115 (D): C 174.228 174.228 177.927 -3.699 RESID 115 (D): CA 56.737 56.737 55.967 0.770 RESID 115 (D): CB 40.621 40.621 40.610 0.011 RESID 115 (D): H 7.695 7.695 7.819 -0.124 RESID 116 (R): N 116.937 116.937 118.923 -1.986 RESID 116 (R): HA 4.058 4.058 4.078 -0.020 RESID 116 (R): C 174.084 174.084 177.544 -3.460 RESID 116 (R): CA 57.839 57.839 57.744 0.095 RESID 116 (R): CB 32.099 32.099 30.587 1.512 RESID 116 (R): H 7.118 7.118 7.361 -0.243 RESID 117 (F): N 113.914 113.914 114.736 -0.822 RESID 117 (F): HA 5.125 5.125 4.743 0.382 RESID 117 (F): C 175.681 175.681 174.228 1.453 RESID 117 (F): CA 57.040 57.040 57.585 -0.545 RESID 117 (F): CB 41.881 41.881 39.307 2.574 RESID 117 (F): H 8.641 8.641 7.912 0.729 RESID 118 (N): N 117.137 117.137 115.604 1.533 RESID 118 (N): HA 4.846 4.846 4.578 0.268 RESID 118 (N): C 177.553 177.553 174.385 3.168 RESID 118 (N): CA 55.038 55.038 54.368 0.670 RESID 118 (N): CB 38.049 38.049 36.681 1.368 RESID 118 (N): H 8.478 8.478 7.849 0.629 RESID 119 (M): N 114.316 114.316 114.571 -0.255 RESID 119 (M): HA 4.386 4.386 4.833 -0.447 RESID 119 (M): C 178.321 178.321 173.810 4.511 RESID 119 (M): CA 55.950 55.950 54.928 1.022 RESID 119 (M): CB 37.233 37.233 35.054 2.179 RESID 119 (M): H 7.286 7.286 7.263 0.023 RESID 120 (S): N 111.310 111.310 114.944 -3.634 RESID 120 (S): HA 4.682 4.682 4.887 -0.205 RESID 120 (S): C 179.047 179.047 173.582 5.465 RESID 120 (S): CA 57.435 57.435 57.805 -0.370 RESID 120 (S): CB 65.594 65.594 64.923 0.671 RESID 120 (S): H 8.361 8.361 8.322 0.039 RESID 121 (D): N 120.422 120.422 122.276 -1.854 RESID 121 (D): HA 5.082 5.082 5.459 -0.377 RESID 121 (D): C 177.532 177.532 174.861 2.671 RESID 121 (D): CA 53.630 53.630 53.047 0.583 RESID 121 (D): CB 43.513 43.513 41.743 1.770 RESID 121 (D): H 6.829 6.829 7.458 -0.629 RESID 122 (F): N 120.611 120.611 120.191 0.420 RESID 122 (F): HA 4.695 4.695 4.854 -0.159 RESID 122 (F): C 177.316 177.316 175.532 1.784 RESID 122 (F): CA 57.660 57.660 56.287 1.373 RESID 122 (F): CB 40.871 40.871 39.754 1.117 RESID 122 (F): H 8.376 8.376 8.293 0.083 RESID 123 (H): N 116.193 116.193 119.180 -2.987 RESID 123 (H): HA 4.765 4.765 5.129 -0.364 RESID 123 (H): C 176.431 176.431 175.459 0.972 RESID 123 (H): CA 57.604 57.604 56.325 1.279 RESID 123 (H): CB 33.280 33.280 31.569 1.711 RESID 123 (H): H 7.577 7.577 8.705 -1.128 RESID 124 (S): N 107.332 107.332 112.338 -5.006 RESID 124 (S): HA 4.698 4.698 5.089 -0.391 RESID 124 (S): C 178.179 178.179 172.579 5.600 RESID 124 (S): CA 59.556 59.556 57.769 1.787 RESID 124 (S): CB 65.667 65.667 64.922 0.745 RESID 124 (S): H 8.256 8.256 8.385 -0.129 RESID 125 (C): N 113.874 113.874 119.463 -5.589 RESID 125 (C): HA 5.551 5.551 5.570 -0.019 RESID 125 (C): C 179.655 179.655 172.754 6.901 RESID 125 (C): CA 57.871 57.871 57.690 0.181 RESID 125 (C): CB 30.586 30.586 31.833 -1.247 RESID 125 (C): H 9.561 9.561 8.890 0.671 RESID 126 (H): N 124.829 124.829 118.687 6.142 RESID 126 (H): HA 5.481 5.481 5.285 0.196 RESID 126 (H): C 176.575 176.575 173.363 3.212 RESID 126 (H): CA 53.307 53.307 55.499 -2.192 RESID 126 (H): CB 35.123 35.123 33.931 1.192 RESID 126 (H): H 9.858 9.858 9.067 0.791 RESID 127 (V): N 128.620 128.620 125.520 3.100 RESID 127 (V): HA 3.874 3.874 4.330 -0.456 RESID 127 (V): C 176.660 176.660 174.869 1.791 RESID 127 (V): CA 63.485 63.485 61.385 2.100 RESID 127 (V): CB 30.999 30.999 32.837 -1.838 RESID 127 (V): H 9.408 9.408 8.025 1.383 RESID 128 (M): N 129.466 129.466 127.583 1.883 RESID 128 (M): HA 3.930 3.930 4.517 -0.587 RESID 128 (M): C 176.093 176.093 175.971 0.122 RESID 128 (M): CA 58.109 58.109 58.264 -0.155 RESID 128 (M): CB 34.019 34.019 33.822 0.197 RESID 128 (M): H 7.906 7.906 8.609 -0.703 RESID 129 (D): N 116.435 116.435 115.851 0.584 RESID 129 (D): HA 4.832 4.832 4.602 0.230 RESID 129 (D): C 174.959 174.959 174.625 0.334 RESID 129 (D): CA 54.180 54.180 53.968 0.212 RESID 129 (D): CB 45.131 45.131 42.224 2.907 RESID 129 (D): H 8.349 8.349 7.579 0.770 RESID 130 (G): N 113.062 113.062 108.017 5.045 RESID 130 (G): C 183.642 183.642 171.910 11.732 RESID 130 (G): CA 44.472 44.472 44.210 0.262 RESID 130 (G): H 8.479 8.479 8.280 0.199 RESID 131 (H): N 114.389 114.389 118.883 -4.494 RESID 131 (H): HA 5.002 5.002 5.183 -0.181 RESID 131 (H): C 176.470 176.470 173.473 2.997 RESID 131 (H): CA 56.318 56.318 55.316 1.002 RESID 131 (H): CB 34.035 34.035 32.767 1.268 RESID 131 (H): H 6.228 6.228 7.841 -1.613 RESID 132 (W): N 122.333 122.333 122.453 -0.120 RESID 132 (W): HA 5.135 5.135 5.251 -0.116 RESID 132 (W): C 177.557 177.557 174.874 2.683 RESID 132 (W): CA 56.896 56.896 56.126 0.770 RESID 132 (W): CB 33.795 33.795 32.373 1.422 RESID 132 (W): H 8.838 8.838 9.196 -0.358 RESID 133 (L): N 121.883 121.883 123.024 -1.141 RESID 133 (L): HA 5.122 5.122 5.335 -0.213 RESID 133 (L): C 176.457 176.457 175.996 0.461 RESID 133 (L): CA 53.536 53.536 54.301 -0.765 RESID 133 (L): CB 46.570 46.570 43.795 2.775 RESID 133 (L): H 9.403 9.403 9.149 0.254 RESID 134 (V): N 123.013 123.013 122.469 0.544 RESID 134 (V): HA 4.559 4.559 4.490 0.069 RESID 134 (V): C 177.780 177.780 174.696 3.084 RESID 134 (V): CA 60.949 60.949 61.255 -0.306 RESID 134 (V): CB 34.089 34.089 34.652 -0.563 RESID 134 (V): H 8.948 8.948 9.215 -0.267 RESID 135 (Y): N 122.405 122.405 125.781 -3.376 RESID 135 (Y): HA 5.540 5.540 4.827 0.713 RESID 135 (Y): C 172.456 172.456 176.034 -3.578 RESID 135 (Y): CA 55.997 55.997 56.906 -0.909 RESID 135 (Y): CB 39.745 39.745 40.434 -0.689 RESID 135 (Y): H 9.068 9.068 9.554 -0.486 RESID 136 (E): N 121.335 121.335 124.497 -3.162 RESID 136 (E): HA 4.103 4.103 4.374 -0.271 RESID 136 (E): C 176.022 176.022 176.703 -0.681 RESID 136 (E): CA 59.896 59.896 58.958 0.938 RESID 136 (E): CB 32.927 32.927 30.497 2.430 RESID 136 (E): H 9.360 9.360 8.402 0.958 RESID 137 (Q): N 111.530 111.530 116.559 -5.029 RESID 137 (Q): HA 4.967 4.967 4.880 0.087 RESID 137 (Q): CA 52.833 52.833 52.420 0.413 RESID 137 (Q): CB 29.142 29.142 30.805 -1.663 RESID 137 (Q): H 7.808 7.808 7.926 -0.118 RESID 138 (P): HA 4.142 4.142 4.367 -0.225 RESID 138 (P): C 176.607 176.607 177.051 -0.444 RESID 138 (P): CA 62.461 62.461 63.445 -0.984 RESID 138 (P): CB 33.193 33.193 32.624 0.569 RESID 139 (N): N 113.240 113.240 115.233 -1.993 RESID 139 (N): HA 3.356 3.356 3.932 -0.576 RESID 139 (N): C 177.996 177.996 173.120 4.876 RESID 139 (N): CA 54.247 54.247 53.429 0.818 RESID 139 (N): CB 36.635 36.635 36.681 -0.047 RESID 139 (N): H 9.683 9.683 8.375 1.308 RESID 140 (Y): N 113.289 113.289 108.619 4.670 RESID 140 (Y): HA 2.760 2.760 3.062 -0.302 RESID 140 (Y): C 176.488 176.488 174.369 2.119 RESID 140 (Y): CA 55.296 55.296 57.402 -2.106 RESID 140 (Y): CB 33.960 33.960 34.571 -0.611 RESID 140 (Y): H 8.000 8.000 7.897 0.103 RESID 141 (T): N 108.766 108.766 111.245 -2.479 RESID 141 (T): HA 4.697 4.697 4.779 -0.083 RESID 141 (T): C 178.578 178.578 173.930 4.648 RESID 141 (T): CA 60.128 60.128 60.856 -0.728 RESID 141 (T): CB 72.848 72.848 71.737 1.111 RESID 141 (T): H 6.280 6.280 7.831 -1.551 RESID 142 (G): N 106.121 106.121 107.269 -1.148 RESID 142 (G): C 177.117 177.117 173.574 3.543 RESID 142 (G): CA 44.167 44.167 44.725 -0.558 RESID 142 (G): H 8.285 8.285 8.274 0.011 RESID 143 (R): N 120.212 120.212 122.980 -2.768 RESID 143 (R): HA 3.936 3.936 3.873 0.063 RESID 143 (R): C 177.580 177.580 175.924 1.656 RESID 143 (R): CA 58.120 58.120 56.795 1.325 RESID 143 (R): CB 31.156 31.156 29.568 1.588 RESID 143 (R): H 8.583 8.583 8.325 0.258 RESID 144 (Q): N 119.516 119.516 122.278 -2.762 RESID 144 (Q): HA 4.891 4.891 4.787 0.104 RESID 144 (Q): C 176.985 176.985 174.837 2.148 RESID 144 (Q): CA 53.322 53.322 54.699 -1.377 RESID 144 (Q): CB 32.645 32.645 29.839 2.806 RESID 144 (Q): H 7.552 7.552 7.945 -0.393 RESID 145 (F): N 114.745 114.745 120.093 -5.348 RESID 145 (F): HA 4.657 4.657 4.829 -0.172 RESID 145 (F): C 176.969 176.969 174.689 2.280 RESID 145 (F): CA 55.906 55.906 56.634 -0.728 RESID 145 (F): CB 42.267 42.267 43.119 -0.852 RESID 145 (F): H 8.696 8.696 8.789 -0.093 RESID 146 (Y): N 124.271 124.271 126.827 -2.556 RESID 146 (Y): HA 5.274 5.274 5.059 0.215 RESID 146 (Y): C 176.212 176.212 174.147 2.065 RESID 146 (Y): CA 55.740 55.740 56.078 -0.338 RESID 146 (Y): CB 38.234 38.234 38.194 0.040 RESID 146 (Y): H 8.915 8.915 8.940 -0.025 RESID 147 (L): N 103.207 103.207 129.831 -26.624 RESID 147 (L): HA 4.391 4.391 4.408 -0.017 RESID 147 (L): C 178.198 178.198 175.721 2.477 RESID 147 (L): CA 54.969 54.969 54.162 0.807 RESID 147 (L): CB 44.145 44.145 42.414 1.730 RESID 147 (L): H 9.229 9.229 9.177 0.052 RESID 148 (R): N 120.815 120.815 124.436 -3.621 RESID 148 (R): HA 4.579 4.579 4.809 -0.230 RESID 148 (R): CA 52.994 52.994 52.897 0.097 RESID 148 (R): CB 29.256 29.256 29.174 0.082 RESID 148 (R): H 6.955 6.955 8.917 -1.962 RESID 149 (P): HA 4.186 4.186 4.208 -0.022 RESID 149 (P): C 175.154 175.154 177.176 -2.022 RESID 149 (P): CA 64.855 64.855 63.130 1.725 RESID 149 (P): CB 31.637 31.637 31.960 -0.323 RESID 150 (G): N 111.695 111.695 108.480 3.215 RESID 150 (G): C 179.740 179.740 171.578 8.162 RESID 150 (G): CA 44.613 44.613 44.234 0.379 RESID 150 (G): H 8.965 8.965 7.587 1.378 RESID 151 (E): N 118.822 118.822 119.496 -0.674 RESID 151 (E): HA 4.323 4.323 4.913 -0.590 RESID 151 (E): C 176.078 176.078 174.814 1.264 RESID 151 (E): CA 56.553 56.553 55.073 1.480 RESID 151 (E): CB 31.878 31.878 32.214 -0.336 RESID 151 (E): H 8.403 8.403 8.183 0.220 RESID 152 (Y): N 123.055 123.055 121.778 1.277 RESID 152 (Y): HA 4.740 4.740 4.955 -0.215 RESID 152 (Y): C 176.413 176.413 176.398 0.015 RESID 152 (Y): CA 56.970 56.970 57.463 -0.493 RESID 152 (Y): CB 38.774 38.774 41.634 -2.860 RESID 152 (Y): H 8.859 8.859 9.347 -0.488 RESID 153 (R): N 124.271 124.271 117.841 6.430 RESID 153 (R): HA 4.016 4.016 4.626 -0.610 RESID 153 (R): C 176.727 176.727 175.354 1.373 RESID 153 (R): CA 60.204 60.204 55.528 4.676 RESID 153 (R): CB 30.340 30.340 32.270 -1.931 RESID 153 (R): H 8.882 8.882 9.162 -0.280 RESID 154 (S): N 111.500 111.500 113.515 -2.015 RESID 154 (S): HA 5.194 5.194 4.594 0.600 RESID 154 (S): C 176.379 176.379 173.483 2.896 RESID 154 (S): CA 56.894 56.894 56.630 0.264 RESID 154 (S): CB 66.352 66.352 64.286 2.066 RESID 154 (S): H 8.070 8.070 7.913 0.157 RESID 155 (Y): N 119.386 119.386 119.525 -0.139 RESID 155 (Y): HA 1.163 1.163 3.355 -2.192 RESID 155 (Y): C 174.639 174.639 176.490 -1.851 RESID 155 (Y): CA 57.369 57.369 59.241 -1.872 RESID 155 (Y): CB 38.399 38.399 36.796 1.603 RESID 155 (Y): H 7.638 7.638 7.076 0.562 RESID 156 (N): N 119.038 119.038 116.204 2.834 RESID 156 (N): HA 4.120 4.120 4.412 -0.292 RESID 156 (N): C 172.889 172.889 175.341 -2.452 RESID 156 (N): CA 55.596 55.596 53.897 1.699 RESID 156 (N): CB 38.621 38.621 38.399 0.222 RESID 156 (N): H 6.819 6.819 7.266 -0.447 RESID 157 (D): N 118.338 118.338 121.137 -2.799 RESID 157 (D): HA 4.581 4.581 4.448 0.133 RESID 157 (D): C 173.908 173.908 176.880 -2.972 RESID 157 (D): CA 57.382 57.382 57.049 0.333 RESID 157 (D): CB 41.627 41.627 41.714 -0.087 RESID 157 (D): H 7.791 7.791 7.516 0.275 RESID 158 (W): N 114.610 114.610 119.105 -4.495 RESID 158 (W): HA 5.334 5.334 4.830 0.504 RESID 158 (W): C 175.711 175.711 176.312 -0.601 RESID 158 (W): CA 57.069 57.069 56.306 0.763 RESID 158 (W): CB 28.119 28.119 29.042 -0.923 RESID 158 (W): H 7.000 7.000 6.716 0.284 RESID 159 (G): N 108.647 108.647 108.204 0.443 RESID 159 (G): C 175.991 175.991 174.354 1.637 RESID 159 (G): CA 45.732 45.732 45.352 0.379 RESID 159 (G): H 7.588 7.588 7.735 -0.147 RESID 160 (G): N 107.348 107.348 106.151 1.197 RESID 160 (G): C 178.604 178.604 172.624 5.980 RESID 160 (G): CA 45.356 45.356 43.363 1.993 RESID 160 (G): H 7.326 7.326 7.813 -0.487 RESID 161 (V): N 118.047 118.047 116.354 1.693 RESID 161 (V): HA 4.252 4.252 4.281 -0.029 RESID 161 (V): C 175.118 175.118 174.959 0.159 RESID 161 (V): CA 63.303 63.303 62.054 1.249 RESID 161 (V): CB 32.835 32.835 32.525 0.310 RESID 161 (V): H 8.697 8.697 8.492 0.205 RESID 162 (T): N 111.630 111.630 110.403 1.227 RESID 162 (T): HA 3.659 3.659 4.047 -0.388 RESID 162 (T): C 179.191 179.191 172.960 6.231 RESID 162 (T): CA 59.431 59.431 60.931 -1.500 RESID 162 (T): CB 71.935 71.935 71.019 0.916 RESID 162 (T): H 7.864 7.864 7.462 0.402 RESID 163 (S): N 112.275 112.275 114.086 -1.811 RESID 163 (S): HA 4.018 4.018 4.854 -0.836 RESID 163 (S): C 178.307 178.307 173.999 4.308 RESID 163 (S): CA 57.968 57.968 58.175 -0.207 RESID 163 (S): CB 63.093 63.093 64.720 -1.627 RESID 163 (S): H 7.502 7.502 8.522 -1.020 RESID 164 (R): N 122.770 122.770 124.309 -1.539 RESID 164 (R): HA 4.425 4.425 4.621 -0.196 RESID 164 (R): C 175.003 175.003 175.228 -0.225 RESID 164 (R): CA 57.137 57.137 56.439 0.698 RESID 164 (R): CB 30.453 30.453 28.828 1.625 RESID 164 (R): H 7.578 7.578 7.653 -0.075 RESID 165 (M): N 122.454 122.454 120.564 1.890 RESID 165 (M): HA 4.620 4.620 4.920 -0.300 RESID 165 (M): C 177.244 177.244 176.047 1.197 RESID 165 (M): CA 56.192 56.192 55.490 0.702 RESID 165 (M): CB 37.269 37.269 33.620 3.649 RESID 165 (M): H 8.480 8.480 8.706 -0.226 RESID 166 (G): N 107.987 107.987 110.061 -2.074 RESID 166 (G): C 177.648 177.648 173.360 4.288 RESID 166 (G): CA 45.692 45.692 44.688 1.004 RESID 166 (G): H 9.046 9.046 8.653 0.393 RESID 167 (S): N 113.024 113.024 115.740 -2.716 RESID 167 (S): HA 4.562 4.562 5.903 -1.341 RESID 167 (S): C 179.104 179.104 172.856 6.248 RESID 167 (S): CA 58.729 58.729 56.162 2.567 RESID 167 (S): CB 64.816 64.816 65.710 -0.894 RESID 167 (S): H 8.257 8.257 8.067 0.190 RESID 168 (I): N 118.927 118.927 121.891 -2.964 RESID 168 (I): HA 5.508 5.508 5.016 0.492 RESID 168 (I): C 177.783 177.783 173.790 3.993 RESID 168 (I): CA 61.161 61.161 60.973 0.188 RESID 168 (I): CB 44.210 44.210 43.311 0.899 RESID 168 (I): H 8.922 8.922 9.118 -0.196 RESID 169 (R): N 124.820 124.820 124.394 0.426 RESID 169 (R): HA 5.045 5.045 4.732 0.313 RESID 169 (R): C 177.350 177.350 174.194 3.156 RESID 169 (R): CA 54.185 54.185 54.431 -0.246 RESID 169 (R): CB 34.991 34.991 34.548 0.443 RESID 169 (R): H 9.757 9.757 9.325 0.432 RESID 170 (R): N 122.951 122.951 126.308 -3.357 RESID 170 (R): HA 3.265 3.265 3.953 -0.688 RESID 170 (R): C 174.373 174.373 175.888 -1.515 RESID 170 (R): CA 55.170 55.170 53.814 1.356 RESID 170 (R): CB 30.150 30.150 29.270 0.880 RESID 170 (R): H 8.552 8.552 8.072 0.480 RESID 171 (I): N 123.280 123.280 127.068 -3.788 RESID 171 (I): HA 3.802 3.802 3.646 0.156 RESID 171 (I): C 177.088 177.088 174.481 2.607 RESID 171 (I): CA 62.561 62.561 62.481 0.080 RESID 171 (I): CB 36.326 36.326 35.719 0.607 RESID 171 (I): H 8.424 8.424 8.049 0.375 RESID 172 (T): N 117.270 117.270 117.201 0.069 RESID 172 (T): HA 4.558 4.558 4.142 0.416 RESID 172 (T): C 177.651 177.651 172.786 4.865 RESID 172 (T): CA 60.095 60.095 61.085 -0.990 RESID 172 (T): CB 70.040 70.040 68.507 1.534 RESID 172 (T): H 7.299 7.299 8.301 -1.002 RESID 173 (D): N 121.598 121.598 122.204 -0.606 RESID 173 (D): HA 4.445 4.445 4.737 -0.292 RESID 173 (D): C 177.041 177.041 175.349 1.692 RESID 173 (D): CA 55.010 55.010 54.046 0.964 RESID 173 (D): CB 41.524 41.524 41.484 0.040 RESID 173 (D): H 8.477 8.477 7.898 0.579 N HA C CA CB H RESID 3 (K): -0.614 0.525 5.049 1.785 -1.334 0.483 RESID 4 (I): 7.408 -0.453 7.342 -0.337 -0.573 0.363 RESID 5 (I): -2.490 -0.505 2.825 1.343 -0.462 -0.145 RESID 6 (F): 0.028 -0.260 1.895 0.537 0.728 -0.720 RESID 7 (Y): -0.959 0.146 -1.983 0.219 -2.309 -0.524 RESID 8 (E): -1.694 -0.078 -2.097 1.785 1.416 0.133 RESID 9 (D): -4.938 0.532 ----- -0.603 1.380 -0.273 RESID 11 (N): ----- -1.543 ----- 4.142 -1.560 ----- RESID 13 (G): ----- ----- 5.416 -0.463 ----- ----- RESID 14 (G): -1.540 ----- 2.497 0.270 ----- -0.012 RESID 15 (R): -5.549 -0.165 0.373 1.198 0.969 0.275 RESID 16 (Y): -7.761 0.704 1.524 -0.462 2.073 -0.323 RESID 17 (H): -0.741 -0.026 4.158 -0.179 0.062 0.119 RESID 18 (E): 0.269 0.195 1.071 -1.252 1.566 -0.263 RESID 19 (C): -1.685 -0.055 4.199 0.229 -1.482 -0.028 RESID 20 (M): 6.414 0.517 2.186 -0.531 -0.012 0.195 RESID 21 (S): 63.780 -0.131 5.828 0.314 -0.227 0.274 RESID 22 (D): -2.730 0.340 -2.191 0.706 0.908 -0.185 RESID 23 (C): -0.211 0.053 3.053 2.144 -1.349 0.496 RESID 24 (A): 2.818 -0.311 0.014 2.088 0.106 0.476 RESID 25 (D): -4.538 0.010 -0.364 0.539 -0.745 -0.081 RESID 26 (L): 2.048 -0.103 -3.465 1.127 0.302 -0.584 RESID 27 (H): -0.948 0.150 0.089 -1.475 -1.577 0.748 RESID 28 (S): 0.537 -0.377 2.583 0.272 -0.645 -0.698 RESID 29 (Y): 0.256 0.089 1.943 -1.691 -0.290 -0.026 RESID 30 (F): 0.416 0.025 4.383 -0.590 -0.733 -0.218 RESID 31 (N): -1.794 0.262 1.922 0.498 0.535 0.302 RESID 32 (R): 0.513 -0.112 4.076 -0.471 -1.298 0.079 RESID 33 (C): -0.990 0.227 2.214 0.228 -1.138 -0.622 RESID 34 (H): 1.800 0.595 1.971 -0.005 1.251 -0.228 RESID 35 (S): -1.047 0.087 6.487 3.195 0.942 0.403 RESID 36 (I): -4.624 0.709 2.413 0.365 3.194 -0.233 RESID 37 (R): 1.382 0.084 2.680 0.824 0.436 0.427 RESID 38 (V): -2.454 -0.243 -0.676 0.534 -0.868 0.070 RESID 39 (E): -0.319 -0.163 -1.040 0.632 1.042 -0.391 RESID 40 (S): -2.159 -0.135 5.017 -0.495 0.399 0.383 RESID 41 (G): -2.374 ----- 7.308 0.239 ----- 0.341 RESID 42 (C): -6.723 -0.036 4.965 -1.280 0.011 -0.728 RESID 43 (F): -3.561 0.374 5.209 -0.711 1.228 -0.061 RESID 44 (M): -6.829 0.430 0.469 -0.794 -1.784 0.984 RESID 45 (V): -4.861 0.611 4.220 -0.177 0.101 0.620 RESID 46 (Y): -6.072 0.784 -2.407 -0.810 -1.102 -1.175 RESID 47 (D): -2.352 0.174 0.258 -0.771 -0.627 -0.018 RESID 48 (R): -0.810 0.023 0.110 -0.194 0.005 -0.394 RESID 49 (T): -3.841 -0.290 1.678 -0.728 1.114 -0.156 RESID 50 (N): -7.980 -0.296 4.734 1.213 -0.482 1.622 RESID 51 (F): 0.605 0.038 2.259 -1.979 0.820 0.155 RESID 52 (M): 0.876 -0.192 1.743 0.110 -1.322 -1.116 RESID 53 (G): -3.549 ----- 1.094 -0.132 ----- -0.302 RESID 54 (R): 1.477 0.232 1.319 -0.253 0.922 0.474 RESID 55 (Q): -3.708 0.360 1.330 -1.427 1.139 -0.648 RESID 56 (Y): -4.890 -0.241 3.170 0.402 -0.380 -0.109 RESID 57 (F): 0.845 0.386 2.274 1.147 0.698 -0.405 RESID 58 (L): -0.451 -0.206 2.401 0.506 1.449 0.469 RESID 59 (R): -4.994 0.132 -0.629 -0.712 -0.798 -1.049 RESID 60 (R): -1.383 0.027 0.261 0.061 1.295 0.195 RESID 61 (G): -1.187 ----- 9.233 -0.005 ----- 0.769 RESID 62 (E): -1.785 -0.011 1.097 1.288 1.346 -0.097 RESID 63 (Y): -6.605 0.240 ----- -0.871 -1.286 -0.099 RESID 64 (P): ----- -0.393 ----- 0.906 -0.300 ----- RESID 65 (D): 3.912 -0.140 -0.921 -0.103 -4.128 0.950 RESID 66 (Y): 3.218 -0.431 -0.042 3.139 -2.419 -1.435 RESID 67 (M): 1.700 -0.353 -4.918 0.865 -0.394 0.478 RESID 68 (R): 0.027 -0.244 -5.393 0.695 1.240 -1.339 RESID 69 (T): -3.041 -0.117 -0.094 1.230 -0.313 -0.034 RESID 70 (M): 0.232 -0.119 -1.705 1.985 -0.819 0.773 RESID 71 (G): -0.055 ----- 2.977 1.810 ----- -0.493 RESID 72 (M): 0.265 -0.420 0.753 1.642 0.387 0.404 RESID 73 (N): -0.138 -0.121 3.680 1.306 1.897 0.286 RESID 74 (D): 1.858 0.307 3.043 -1.221 2.878 0.273 RESID 75 (C): -0.732 -0.588 1.386 1.615 -0.802 0.111 RESID 76 (V): -3.014 -0.137 -0.024 -0.307 0.518 -1.067 RESID 77 (R): -2.962 -0.139 -0.566 -0.547 1.559 0.039 RESID 78 (S): -2.762 -0.735 5.162 2.936 0.212 0.035 RESID 79 (C): -2.807 0.938 7.057 -1.266 0.355 0.170 RESID 80 (R): 1.652 0.316 3.146 0.004 -0.020 1.239 RESID 81 (M): 2.796 -1.032 0.904 1.562 -0.079 0.723 RESID 82 (I): 2.400 -0.232 ----- -0.206 0.802 -0.949 RESID 83 (P): ----- -0.344 0.011 0.378 -0.079 ----- RESID 84 (L): -0.796 -0.272 -1.793 0.650 1.734 -0.502 RESID 85 (H): 5.472 0.397 ----- -0.242 3.105 0.345 RESID 86 (H): ----- -0.204 3.332 -0.361 0.360 -0.645 RESID 87 (G): -2.048 ----- 5.738 -0.166 ----- -1.914 RESID 88 (S): 2.213 -0.214 5.880 0.704 -0.741 0.081 RESID 89 (F): 0.309 -0.719 0.871 -0.634 0.435 -0.194 RESID 90 (K): -4.947 0.305 3.852 1.292 -0.824 0.538 RESID 91 (M): 0.916 -0.057 5.385 0.902 0.504 0.367 RESID 92 (R): -4.465 0.339 2.524 -0.220 2.961 -0.226 RESID 93 (L): 0.121 -0.173 1.123 -0.064 0.500 0.112 RESID 94 (Y): -4.324 0.450 -0.364 -0.019 -1.130 -0.718 RESID 95 (E): -2.015 -0.144 -1.816 0.535 3.306 -0.026 RESID 96 (H): -3.512 0.478 0.011 -0.717 1.462 0.468 RESID 97 (S): 0.483 -0.495 2.226 0.145 0.019 -0.075 RESID 98 (D): -5.311 -0.311 1.540 -0.115 -0.558 1.032 RESID 99 (M): -7.027 -1.352 1.323 2.997 -5.391 0.474 RESID 100 (G): -2.488 ----- 3.404 0.291 ----- -0.859 RESID 101 (G): -1.913 ----- 3.651 0.931 ----- 0.519 RESID 102 (R): 0.901 -0.270 1.533 2.597 0.476 0.677 RESID 103 (M): -0.630 0.033 0.089 -0.414 1.760 -0.458 RESID 104 (M): 3.706 -0.245 3.367 0.623 0.689 0.505 RESID 105 (E): 0.737 0.049 1.295 0.097 2.387 -0.120 RESID 106 (L): -1.011 -0.016 0.588 0.611 2.314 -0.114 RESID 107 (M): -2.716 0.169 3.615 -0.327 1.257 0.006 RESID 108 (D): 1.041 -0.507 4.640 -1.194 0.428 -0.022 RESID 109 (D): -4.637 0.264 -1.103 0.702 -0.221 -0.419 RESID 110 (C): -3.072 0.140 ----- 0.322 1.057 1.207 RESID 111 (P): ----- -0.557 ----- -0.264 -0.748 ----- RESID 112 (N): 0.659 -0.062 0.573 2.737 0.656 -0.522 RESID 113 (L): 7.310 -0.038 -4.398 1.156 0.384 -0.470 RESID 114 (M): 2.266 0.088 -5.576 -0.401 -1.046 0.175 RESID 115 (D): 1.000 -0.399 -3.699 0.770 0.011 -0.124 RESID 116 (R): -1.986 -0.020 -3.460 0.095 1.512 -0.243 RESID 117 (F): -0.822 0.382 1.453 -0.545 2.574 0.729 RESID 118 (N): 1.533 0.268 3.168 0.670 1.368 0.629 RESID 119 (M): -0.255 -0.447 4.511 1.022 2.179 0.023 RESID 120 (S): -3.634 -0.205 5.465 -0.370 0.671 0.039 RESID 121 (D): -1.854 -0.377 2.671 0.583 1.770 -0.629 RESID 122 (F): 0.420 -0.159 1.784 1.373 1.117 0.083 RESID 123 (H): -2.987 -0.364 0.972 1.279 1.711 -1.128 RESID 124 (S): -5.006 -0.391 5.600 1.787 0.745 -0.129 RESID 125 (C): -5.589 -0.019 6.901 0.181 -1.247 0.671 RESID 126 (H): 6.142 0.196 3.212 -2.192 1.192 0.791 RESID 127 (V): 3.100 -0.456 1.791 2.100 -1.838 1.383 RESID 128 (M): 1.883 -0.587 0.122 -0.155 0.197 -0.703 RESID 129 (D): 0.584 0.230 0.334 0.212 2.907 0.770 RESID 130 (G): 5.045 ----- 11.732 0.262 ----- 0.199 RESID 131 (H): -4.494 -0.181 2.997 1.002 1.268 -1.613 RESID 132 (W): -0.120 -0.116 2.683 0.770 1.422 -0.358 RESID 133 (L): -1.141 -0.213 0.461 -0.765 2.775 0.254 RESID 134 (V): 0.544 0.069 3.084 -0.306 -0.563 -0.267 RESID 135 (Y): -3.376 0.713 -3.578 -0.909 -0.689 -0.486 RESID 136 (E): -3.162 -0.271 -0.681 0.938 2.430 0.958 RESID 137 (Q): -5.029 0.087 ----- 0.413 -1.663 -0.118 RESID 138 (P): ----- -0.225 -0.444 -0.984 0.569 ----- RESID 139 (N): -1.993 -0.576 4.876 0.818 -0.047 1.308 RESID 140 (Y): 4.670 -0.302 2.119 -2.106 -0.611 0.103 RESID 141 (T): -2.479 -0.083 4.648 -0.728 1.111 -1.551 RESID 142 (G): -1.148 ----- 3.543 -0.558 ----- 0.011 RESID 143 (R): -2.768 0.063 1.656 1.325 1.588 0.258 RESID 144 (Q): -2.762 0.104 2.148 -1.377 2.806 -0.393 RESID 145 (F): -5.348 -0.172 2.280 -0.728 -0.852 -0.093 RESID 146 (Y): -2.556 0.215 2.065 -0.338 0.040 -0.025 RESID 147 (L): -26.624 -0.017 2.477 0.807 1.730 0.052 RESID 148 (R): -3.621 -0.230 ----- 0.097 0.082 -1.962 RESID 149 (P): ----- -0.022 -2.022 1.725 -0.323 ----- RESID 150 (G): 3.215 ----- 8.162 0.379 ----- 1.378 RESID 151 (E): -0.674 -0.590 1.264 1.480 -0.336 0.220 RESID 152 (Y): 1.277 -0.215 0.015 -0.493 -2.860 -0.488 RESID 153 (R): 6.430 -0.610 1.373 4.676 -1.931 -0.280 RESID 154 (S): -2.015 0.600 2.896 0.264 2.066 0.157 RESID 155 (Y): -0.139 -2.192 -1.851 -1.872 1.603 0.562 RESID 156 (N): 2.834 -0.292 -2.452 1.699 0.222 -0.447 RESID 157 (D): -2.799 0.133 -2.972 0.333 -0.087 0.275 RESID 158 (W): -4.495 0.504 -0.601 0.763 -0.923 0.284 RESID 159 (G): 0.443 ----- 1.637 0.379 ----- -0.147 RESID 160 (G): 1.197 ----- 5.980 1.993 ----- -0.487 RESID 161 (V): 1.693 -0.029 0.159 1.249 0.310 0.205 RESID 162 (T): 1.227 -0.388 6.231 -1.500 0.916 0.402 RESID 163 (S): -1.811 -0.836 4.308 -0.207 -1.627 -1.020 RESID 164 (R): -1.539 -0.196 -0.225 0.698 1.625 -0.075 RESID 165 (M): 1.890 -0.300 1.197 0.702 3.649 -0.226 RESID 166 (G): -2.074 ----- 4.288 1.004 ----- 0.393 RESID 167 (S): -2.716 -1.341 6.248 2.567 -0.894 0.190 RESID 168 (I): -2.964 0.492 3.993 0.188 0.899 -0.196 RESID 169 (R): 0.426 0.313 3.156 -0.246 0.443 0.432 RESID 170 (R): -3.357 -0.688 -1.515 1.356 0.880 0.480 RESID 171 (I): -3.788 0.156 2.607 0.080 0.607 0.375 RESID 172 (T): 0.069 0.416 4.865 -0.990 1.534 -1.002 RESID 173 (D): -0.606 -0.292 1.692 0.964 0.040 0.579 DATA CS_STAT_INFO N RMS: 6.293 ppm Count: 161 Average Difference: 0.786 +/- 6.263 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 183 Average Difference: 0.048 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 3.516 ppm Count: 160 Average Difference: -1.942 +/- 2.940 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 170 Average Difference: -0.348 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 154 Average Difference: -0.330 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 162 Average Difference: 0.010 +/- 0.622 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.632 9.150 RESID 2 (G): CA 43.547 43.547 45.153 -1.605 RESID 3 (K): N 120.153 120.153 121.087 -0.934 RESID 3 (K): HA 5.015 5.015 4.714 0.301 RESID 3 (K): C 179.140 179.140 174.018 5.122 RESID 3 (K): CA 57.310 57.310 55.423 1.887 RESID 3 (K): CB 35.698 35.698 37.197 -1.498 RESID 3 (K): H 8.398 8.398 7.941 0.457 RESID 4 (I): N 129.769 129.769 122.402 7.367 RESID 4 (I): HA 4.606 4.606 4.905 -0.299 RESID 4 (I): C 180.618 180.618 173.204 7.414 RESID 4 (I): CA 58.400 58.400 58.852 -0.452 RESID 4 (I): CB 41.019 41.019 41.462 -0.444 RESID 4 (I): H 8.871 8.871 8.466 0.405 RESID 5 (I): N 125.103 125.103 127.474 -2.371 RESID 5 (I): HA 4.508 4.508 4.919 -0.411 RESID 5 (I): C 177.516 177.516 174.912 2.604 RESID 5 (I): CA 60.829 60.829 59.538 1.291 RESID 5 (I): CB 40.417 40.417 40.461 -0.044 RESID 5 (I): H 8.788 8.788 8.765 0.023 RESID 6 (F): N 125.558 125.558 125.201 0.357 RESID 6 (F): HA 4.623 4.623 4.710 -0.087 RESID 6 (F): C 176.512 176.512 174.886 1.626 RESID 6 (F): CA 57.219 57.219 57.133 0.087 RESID 6 (F): CB 41.483 41.483 41.312 0.171 RESID 6 (F): H 8.540 8.540 9.186 -0.646 RESID 7 (Y): N 120.647 120.647 118.465 2.182 RESID 7 (Y): HA 5.171 5.171 4.975 0.196 RESID 7 (Y): C 173.898 173.898 175.091 -1.193 RESID 7 (Y): CA 57.446 57.446 57.683 -0.237 RESID 7 (Y): CB 39.310 39.310 42.836 -3.526 RESID 7 (Y): H 8.889 8.889 9.267 -0.378 RESID 8 (E): N 122.007 122.007 123.041 -1.034 RESID 8 (E): HA 4.181 4.181 4.140 0.041 RESID 8 (E): C 174.881 174.881 176.747 -1.866 RESID 8 (E): CA 60.066 60.066 57.516 2.550 RESID 8 (E): CB 32.052 32.052 30.718 1.334 RESID 8 (E): H 8.756 8.756 8.540 0.216 RESID 9 (D): N 114.203 114.203 120.172 -5.969 RESID 9 (D): HA 5.222 5.222 4.730 0.492 RESID 9 (D): CA 52.366 52.366 53.547 -1.181 RESID 9 (D): CB 43.436 43.436 42.087 1.349 RESID 9 (D): H 7.977 7.977 8.081 -0.104 RESID 11 (N): HA 3.119 3.119 4.304 -1.185 RESID 11 (N): CA 56.660 56.660 55.208 1.452 RESID 11 (N): CB 35.050 35.050 38.928 -3.878 RESID 13 (G): C 178.281 178.281 173.785 4.496 RESID 13 (G): CA 44.446 44.446 44.904 -0.458 RESID 14 (G): N 105.348 105.348 107.170 -1.822 RESID 14 (G): C 176.463 176.463 174.146 2.317 RESID 14 (G): CA 45.111 45.111 44.973 0.138 RESID 14 (G): H 8.261 8.261 8.263 -0.002 RESID 15 (R): N 119.637 119.637 124.931 -5.294 RESID 15 (R): HA 4.211 4.211 4.390 -0.179 RESID 15 (R): C 176.574 176.574 176.218 0.356 RESID 15 (R): CA 57.332 57.332 56.362 0.970 RESID 15 (R): CB 31.412 31.412 30.322 1.091 RESID 15 (R): H 8.579 8.579 8.297 0.282 RESID 16 (Y): N 114.846 114.846 121.976 -7.130 RESID 16 (Y): HA 5.858 5.858 4.998 0.860 RESID 16 (Y): C 176.510 176.510 174.788 1.722 RESID 16 (Y): CA 54.613 54.613 54.848 -0.235 RESID 16 (Y): CB 42.418 42.418 40.689 1.729 RESID 16 (Y): H 7.617 7.617 8.035 -0.418 RESID 17 (H): N 118.443 118.443 120.668 -2.225 RESID 17 (H): HA 4.810 4.810 4.797 0.013 RESID 17 (H): C 177.970 177.970 173.573 4.397 RESID 17 (H): CA 55.562 55.562 55.794 -0.232 RESID 17 (H): CB 33.604 33.604 33.400 0.204 RESID 17 (H): H 8.785 8.785 8.604 0.181 RESID 18 (E): N 126.223 126.223 127.693 -1.470 RESID 18 (E): HA 4.838 4.838 4.399 0.439 RESID 18 (E): C 176.504 176.504 175.084 1.420 RESID 18 (E): CA 55.099 55.099 55.940 -0.841 RESID 18 (E): CB 32.122 32.122 30.461 1.661 RESID 18 (E): H 8.529 8.529 8.389 0.140 RESID 19 (C): N 121.383 121.383 122.736 -1.353 RESID 19 (C): HA 4.657 4.657 4.731 -0.075 RESID 19 (C): C 178.018 178.018 174.373 3.645 RESID 19 (C): CA 58.777 58.777 57.797 0.980 RESID 19 (C): CB 29.812 29.812 30.667 -0.855 RESID 19 (C): H 9.163 9.163 9.112 0.051 RESID 20 (M): N 126.877 126.877 119.303 7.574 RESID 20 (M): HA 5.295 5.295 4.855 0.440 RESID 20 (M): C 176.776 176.776 174.782 1.994 RESID 20 (M): CA 55.260 55.260 55.760 -0.500 RESID 20 (M): CB 33.370 33.370 33.893 -0.523 RESID 20 (M): H 8.995 8.995 8.832 0.163 RESID 21 (S): N 179.042 179.042 115.412 63.630 RESID 21 (S): HA 4.658 4.658 4.866 -0.208 RESID 21 (S): C 179.042 179.042 173.833 5.209 RESID 21 (S): CA 57.586 57.586 56.953 0.633 RESID 21 (S): CB 65.782 65.782 66.487 -0.705 RESID 21 (S): H 7.990 7.990 7.850 0.140 RESID 22 (D): N 117.203 117.203 119.647 -2.444 RESID 22 (D): HA 4.951 4.951 4.746 0.205 RESID 22 (D): C 173.564 173.564 175.895 -2.331 RESID 22 (D): CA 55.471 55.471 54.459 1.012 RESID 22 (D): CB 41.819 41.819 40.887 0.932 RESID 22 (D): H 8.317 8.317 8.562 -0.245 RESID 23 (C): N 121.308 121.308 121.253 0.055 RESID 23 (C): HA 4.791 4.791 4.742 0.049 RESID 23 (C): C 177.265 177.265 174.366 2.899 RESID 23 (C): CA 59.963 59.963 57.850 2.113 RESID 23 (C): CB 29.412 29.412 30.223 -0.811 RESID 23 (C): H 9.410 9.410 8.929 0.481 RESID 24 (A): N 131.693 131.693 129.580 2.113 RESID 24 (A): HA 3.522 3.522 3.732 -0.210 RESID 24 (A): C 175.455 175.455 175.762 -0.307 RESID 24 (A): CA 54.614 54.614 52.631 1.983 RESID 24 (A): CB 19.175 19.175 18.931 0.244 RESID 24 (A): H 9.210 9.210 8.785 0.425 RESID 25 (D): N 113.873 113.873 116.704 -2.831 RESID 25 (D): HA 4.895 4.895 4.855 0.040 RESID 25 (D): C 174.970 174.970 175.188 -0.218 RESID 25 (D): CA 53.920 53.920 52.825 1.095 RESID 25 (D): CB 40.564 40.564 40.696 -0.132 RESID 25 (D): H 7.524 7.524 7.508 0.016 RESID 26 (L): N 127.166 127.166 121.213 5.953 RESID 26 (L): HA 3.999 3.999 4.184 -0.185 RESID 26 (L): C 173.727 173.727 177.271 -3.544 RESID 26 (L): CA 56.151 56.151 54.818 1.333 RESID 26 (L): CB 42.359 42.359 42.732 -0.373 RESID 26 (L): H 8.495 8.495 8.736 -0.241 RESID 27 (H): N 118.732 118.732 119.626 -0.894 RESID 27 (H): HA 4.537 4.537 4.292 0.245 RESID 27 (H): C 175.667 175.667 175.942 -0.275 RESID 27 (H): CA 57.793 57.793 59.343 -1.550 RESID 27 (H): CB 28.038 28.038 29.571 -1.533 RESID 27 (H): H 8.446 8.446 7.693 0.753 RESID 28 (S): N 112.598 112.598 112.998 -0.400 RESID 28 (S): HA 3.792 3.792 4.255 -0.463 RESID 28 (S): C 177.551 177.551 174.556 2.995 RESID 28 (S): CA 60.406 60.406 60.162 0.244 RESID 28 (S): CB 62.814 62.814 62.187 0.627 RESID 28 (S): H 7.237 7.237 8.247 -1.010 RESID 29 (Y): N 118.301 118.301 119.373 -1.072 RESID 29 (Y): HA 4.302 4.302 4.209 0.093 RESID 29 (Y): C 176.283 176.283 175.793 0.490 RESID 29 (Y): CA 58.668 58.668 60.234 -1.566 RESID 29 (Y): CB 39.471 39.471 39.402 0.069 RESID 29 (Y): H 7.224 7.224 7.274 -0.050 RESID 30 (F): N 112.713 112.713 112.238 0.475 RESID 30 (F): HA 4.682 4.682 4.668 0.014 RESID 30 (F): C 177.785 177.785 174.126 3.659 RESID 30 (F): CA 55.924 55.924 55.733 0.191 RESID 30 (F): CB 39.744 39.744 39.846 -0.102 RESID 30 (F): H 7.173 7.173 7.410 -0.237 RESID 31 (N): N 115.959 115.959 118.988 -3.029 RESID 31 (N): HA 4.710 4.710 4.150 0.560 RESID 31 (N): C 176.537 176.537 174.713 1.824 RESID 31 (N): CA 53.551 53.551 52.950 0.601 RESID 31 (N): CB 40.056 40.056 39.134 0.922 RESID 31 (N): H 8.918 8.918 8.757 0.161 RESID 32 (R): N 117.693 117.693 117.352 0.341 RESID 32 (R): HA 4.627 4.627 4.647 -0.020 RESID 32 (R): C 178.177 178.177 173.789 4.388 RESID 32 (R): CA 55.156 55.156 55.632 -0.476 RESID 32 (R): CB 33.091 33.091 33.935 -0.844 RESID 32 (R): H 7.893 7.893 7.740 0.153 RESID 33 (C): N 119.494 119.494 121.578 -2.084 RESID 33 (C): HA 4.952 4.952 4.463 0.489 RESID 33 (C): C 176.223 176.223 173.859 2.364 RESID 33 (C): CA 58.307 58.307 57.287 1.020 RESID 33 (C): CB 28.751 28.751 29.073 -0.322 RESID 33 (C): H 8.161 8.161 8.715 -0.554 RESID 34 (H): N 126.786 126.786 124.914 1.872 RESID 34 (H): HA 5.022 5.022 4.473 0.549 RESID 34 (H): C 176.224 176.224 174.652 1.572 RESID 34 (H): CA 56.698 56.698 56.824 -0.126 RESID 34 (H): CB 33.309 33.309 31.099 2.210 RESID 34 (H): H 8.325 8.325 8.293 0.032 RESID 35 (S): N 113.132 113.132 113.680 -0.548 RESID 35 (S): HA 5.264 5.264 5.162 0.102 RESID 35 (S): C 179.093 179.093 172.438 6.655 RESID 35 (S): CA 59.951 59.951 57.996 1.955 RESID 35 (S): CB 65.754 65.754 66.267 -0.513 RESID 35 (S): H 8.489 8.489 8.062 0.427 RESID 36 (I): N 119.607 119.607 121.803 -2.196 RESID 36 (I): HA 5.369 5.369 5.065 0.304 RESID 36 (I): C 176.313 176.313 172.885 3.428 RESID 36 (I): CA 60.494 60.494 59.825 0.669 RESID 36 (I): CB 45.770 45.770 42.203 3.567 RESID 36 (I): H 8.579 8.579 8.949 -0.370 RESID 37 (R): N 126.328 126.328 123.309 3.019 RESID 37 (R): HA 4.959 4.959 4.863 0.096 RESID 37 (R): C 176.785 176.785 173.569 3.216 RESID 37 (R): CA 56.114 56.114 55.059 1.055 RESID 37 (R): CB 34.334 34.334 33.953 0.381 RESID 37 (R): H 9.342 9.342 8.704 0.638 RESID 38 (V): N 125.466 125.466 122.012 3.454 RESID 38 (V): HA 4.324 4.324 4.755 -0.431 RESID 38 (V): C 175.196 175.196 175.525 -0.329 RESID 38 (V): CA 62.436 62.436 60.556 1.880 RESID 38 (V): CB 31.674 31.674 32.978 -1.304 RESID 38 (V): H 9.122 9.122 9.011 0.111 RESID 39 (E): N 128.582 128.582 128.517 0.065 RESID 39 (E): HA 4.084 4.084 4.290 -0.206 RESID 39 (E): C 175.200 175.200 175.862 -0.662 RESID 39 (E): CA 58.498 58.498 57.139 1.359 RESID 39 (E): CB 31.830 31.830 31.312 0.518 RESID 39 (E): H 8.258 8.258 8.578 -0.320 RESID 40 (S): N 108.412 108.412 110.014 -1.602 RESID 40 (S): HA 4.343 4.343 4.527 -0.184 RESID 40 (S): C 178.000 178.000 173.309 4.691 RESID 40 (S): CA 57.623 57.623 58.074 -0.451 RESID 40 (S): CB 64.539 64.539 64.257 0.282 RESID 40 (S): H 7.753 7.753 7.397 0.356 RESID 41 (G): N 109.451 109.451 113.997 -4.546 RESID 41 (G): C 179.855 179.855 172.246 7.609 RESID 41 (G): CA 44.884 44.884 44.966 -0.082 RESID 41 (G): H 8.714 8.714 8.620 0.094 RESID 42 (C): N 112.295 112.295 118.575 -6.280 RESID 42 (C): HA 4.934 4.934 5.155 -0.221 RESID 42 (C): C 178.663 178.663 173.006 5.657 RESID 42 (C): CA 56.877 56.877 57.866 -0.989 RESID 42 (C): CB 31.679 31.679 32.353 -0.674 RESID 42 (C): H 7.794 7.794 8.435 -0.641 RESID 43 (F): N 118.841 118.841 120.394 -1.553 RESID 43 (F): HA 5.124 5.124 4.776 0.348 RESID 43 (F): C 178.045 178.045 173.383 4.662 RESID 43 (F): CA 56.490 56.490 57.488 -0.998 RESID 43 (F): CB 44.957 44.957 44.234 0.723 RESID 43 (F): H 8.509 8.509 8.777 -0.268 RESID 44 (M): N 119.494 119.494 125.816 -6.322 RESID 44 (M): HA 5.442 5.442 5.097 0.345 RESID 44 (M): C 174.336 174.336 174.495 -0.159 RESID 44 (M): CA 52.992 52.992 52.518 0.474 RESID 44 (M): CB 33.835 33.835 33.624 0.211 RESID 44 (M): H 9.110 9.110 8.963 0.147 RESID 45 (V): N 117.666 117.666 123.612 -5.946 RESID 45 (V): HA 5.387 5.387 4.976 0.411 RESID 45 (V): C 177.844 177.844 173.980 3.864 RESID 45 (V): CA 59.633 59.633 59.576 0.057 RESID 45 (V): CB 34.280 34.280 33.203 1.077 RESID 45 (V): H 9.345 9.345 8.892 0.453 RESID 46 (Y): N 117.876 117.876 123.102 -5.226 RESID 46 (Y): HA 6.005 6.005 5.185 0.820 RESID 46 (Y): C 173.152 173.152 175.796 -2.644 RESID 46 (Y): CA 56.683 56.683 57.449 -0.766 RESID 46 (Y): CB 41.025 41.025 42.124 -1.099 RESID 46 (Y): H 8.145 8.145 9.347 -1.202 RESID 47 (D): N 119.783 119.783 123.144 -3.361 RESID 47 (D): HA 4.885 4.885 4.759 0.126 RESID 47 (D): C 176.040 176.040 176.414 -0.374 RESID 47 (D): CA 53.826 53.826 55.219 -1.393 RESID 47 (D): CB 41.067 41.067 41.980 -0.913 RESID 47 (D): H 8.690 8.690 8.838 -0.148 RESID 48 (R): N 116.008 116.008 117.473 -1.465 RESID 48 (R): HA 4.738 4.738 4.768 -0.030 RESID 48 (R): C 175.495 175.495 175.148 0.347 RESID 48 (R): CA 54.345 54.345 54.222 0.123 RESID 48 (R): CB 34.662 34.662 34.384 0.278 RESID 48 (R): H 7.627 7.627 8.174 -0.547 RESID 49 (T): N 110.526 110.526 113.163 -2.637 RESID 49 (T): HA 3.790 3.790 4.179 -0.389 RESID 49 (T): C 176.951 176.951 174.386 2.565 RESID 49 (T): CA 62.112 62.112 62.462 -0.350 RESID 49 (T): CB 70.189 70.189 69.292 0.897 RESID 49 (T): H 8.173 8.173 8.247 -0.074 RESID 50 (N): N 112.515 112.515 118.150 -5.635 RESID 50 (N): HA 3.249 3.249 3.701 -0.452 RESID 50 (N): C 178.172 178.172 173.601 4.571 RESID 50 (N): CA 54.377 54.377 53.602 0.775 RESID 50 (N): CB 36.907 36.907 36.868 0.039 RESID 50 (N): H 9.654 9.654 8.246 1.408 RESID 51 (F): N 110.557 110.557 108.653 1.904 RESID 51 (F): HA 2.650 2.650 2.597 0.053 RESID 51 (F): C 176.292 176.292 174.500 1.792 RESID 51 (F): CA 55.668 55.668 57.653 -1.985 RESID 51 (F): CB 35.932 35.932 35.285 0.647 RESID 51 (F): H 7.568 7.568 6.821 0.747 RESID 52 (M): N 117.547 117.547 117.391 0.156 RESID 52 (M): HA 4.859 4.859 4.959 -0.100 RESID 52 (M): C 177.399 177.399 175.364 2.035 RESID 52 (M): CA 53.946 53.946 54.805 -0.859 RESID 52 (M): CB 35.335 35.335 36.793 -1.458 RESID 52 (M): H 6.355 6.355 7.517 -1.162 RESID 53 (G): N 103.445 103.445 106.542 -3.097 RESID 53 (G): C 175.327 175.327 173.939 1.388 RESID 53 (G): CA 44.583 44.583 44.828 -0.245 RESID 53 (G): H 8.256 8.256 8.609 -0.353 RESID 54 (R): N 124.195 124.195 122.295 1.900 RESID 54 (R): HA 4.162 4.162 4.014 0.148 RESID 54 (R): C 177.235 177.235 175.829 1.406 RESID 54 (R): CA 57.200 57.200 57.253 -0.053 RESID 54 (R): CB 31.215 31.215 30.451 0.764 RESID 54 (R): H 9.034 9.034 8.582 0.452 RESID 55 (Q): N 118.867 118.867 122.481 -3.614 RESID 55 (Q): HA 5.019 5.019 4.979 0.040 RESID 55 (Q): C 176.166 176.166 175.045 1.121 RESID 55 (Q): CA 53.114 53.114 54.718 -1.604 RESID 55 (Q): CB 31.471 31.471 30.111 1.360 RESID 55 (Q): H 7.657 7.657 8.306 -0.649 RESID 56 (Y): N 117.323 117.323 122.660 -5.337 RESID 56 (Y): HA 4.450 4.450 4.710 -0.260 RESID 56 (Y): C 177.276 177.276 174.169 3.107 RESID 56 (Y): CA 57.213 57.213 57.276 -0.063 RESID 56 (Y): CB 41.560 41.560 42.337 -0.777 RESID 56 (Y): H 8.704 8.704 9.031 -0.327 RESID 57 (F): N 125.557 125.557 124.664 0.893 RESID 57 (F): HA 5.217 5.217 4.848 0.369 RESID 57 (F): C 176.412 176.412 174.206 2.206 RESID 57 (F): CA 58.371 58.371 56.990 1.381 RESID 57 (F): CB 40.989 40.989 40.223 0.766 RESID 57 (F): H 8.600 8.600 8.805 -0.205 RESID 58 (L): N 129.141 129.141 128.916 0.225 RESID 58 (L): HA 4.355 4.355 4.522 -0.167 RESID 58 (L): C 177.356 177.356 175.101 2.255 RESID 58 (L): CA 53.850 53.850 53.246 0.604 RESID 58 (L): CB 44.886 44.886 43.788 1.098 RESID 58 (L): H 8.969 8.969 8.328 0.641 RESID 59 (R): N 118.569 118.569 122.428 -3.859 RESID 59 (R): HA 4.563 4.563 4.444 0.119 RESID 59 (R): C 175.341 175.341 175.515 -0.174 RESID 59 (R): CA 53.734 53.734 54.318 -0.584 RESID 59 (R): CB 32.396 32.396 32.247 0.149 RESID 59 (R): H 7.107 7.107 8.071 -0.964 RESID 60 (R): N 121.635 121.635 122.201 -0.566 RESID 60 (R): HA 3.965 3.965 3.946 0.019 RESID 60 (R): C 175.525 175.525 175.533 -0.008 RESID 60 (R): CA 57.954 57.954 57.669 0.285 RESID 60 (R): CB 30.890 30.890 29.738 1.152 RESID 60 (R): H 8.258 8.258 8.136 0.122 RESID 61 (G): N 112.955 112.955 113.994 -1.039 RESID 61 (G): C 180.518 180.518 171.620 8.898 RESID 61 (G): CA 44.678 44.678 44.982 -0.304 RESID 61 (G): H 8.706 8.706 8.119 0.587 RESID 62 (E): N 117.563 117.563 119.551 -1.988 RESID 62 (E): HA 4.549 4.549 4.604 -0.055 RESID 62 (E): C 176.249 176.249 175.155 1.094 RESID 62 (E): CA 55.813 55.813 55.165 0.648 RESID 62 (E): CB 32.844 32.844 31.655 1.189 RESID 62 (E): H 8.161 8.161 8.358 -0.197 RESID 63 (Y): N 119.057 119.057 124.971 -5.914 RESID 63 (Y): HA 5.176 5.176 4.926 0.250 RESID 63 (Y): CA 55.273 55.273 55.995 -0.722 RESID 63 (Y): CB 38.048 38.048 39.771 -1.723 RESID 63 (Y): H 8.827 8.827 8.754 0.073 RESID 64 (P): HA 3.684 3.684 4.088 -0.404 RESID 64 (P): CA 64.970 64.970 63.505 1.465 RESID 64 (P): CB 32.135 32.135 32.302 -0.167 RESID 65 (D): N 118.810 118.810 116.909 1.901 RESID 65 (D): HA 5.047 5.047 5.216 -0.169 RESID 65 (D): C 174.175 174.175 174.864 -0.689 RESID 65 (D): CA 53.574 53.574 53.892 -0.318 RESID 65 (D): CB 39.805 39.805 44.215 -4.410 RESID 65 (D): H 8.600 8.600 7.785 0.815 RESID 66 (Y): N 119.662 119.662 120.151 -0.489 RESID 66 (Y): HA 4.401 4.401 4.860 -0.459 RESID 66 (Y): C 175.431 175.431 174.008 1.423 RESID 66 (Y): CA 60.973 60.973 57.042 3.931 RESID 66 (Y): CB 38.024 38.024 39.126 -1.102 RESID 66 (Y): H 6.530 6.530 7.992 -1.462 RESID 67 (M): N 121.502 121.502 121.121 0.381 RESID 67 (M): HA 3.626 3.626 4.407 -0.780 RESID 67 (M): C 172.742 172.742 176.928 -4.186 RESID 67 (M): CA 59.998 59.998 55.926 4.072 RESID 67 (M): CB 32.064 32.064 33.723 -1.659 RESID 67 (M): H 8.299 8.299 8.020 0.279 RESID 68 (R): N 116.824 116.824 117.327 -0.503 RESID 68 (R): HA 4.155 4.155 4.361 -0.206 RESID 68 (R): C 171.982 171.982 177.033 -5.051 RESID 68 (R): CA 58.600 58.600 57.812 0.788 RESID 68 (R): CB 31.056 31.056 30.179 0.877 RESID 68 (R): H 6.919 6.919 8.311 -1.392 RESID 69 (T): N 111.292 111.292 114.047 -2.755 RESID 69 (T): HA 4.101 4.101 4.218 -0.117 RESID 69 (T): C 174.584 174.584 174.996 -0.412 RESID 69 (T): CA 65.512 65.512 64.353 1.159 RESID 69 (T): CB 68.821 68.821 68.797 0.024 RESID 69 (T): H 8.020 8.020 7.909 0.111 RESID 70 (M): N 117.481 117.481 117.827 -0.346 RESID 70 (M): HA 4.496 4.496 4.620 -0.124 RESID 70 (M): C 175.015 175.015 176.481 -1.466 RESID 70 (M): CA 56.029 56.029 55.014 1.014 RESID 70 (M): CB 33.013 33.013 33.684 -0.672 RESID 70 (M): H 8.315 8.315 7.616 0.699 RESID 71 (G): N 108.537 108.537 108.587 -0.050 RESID 71 (G): C 176.534 176.534 173.311 3.223 RESID 71 (G): CA 47.209 47.209 45.186 2.023 RESID 71 (G): H 7.352 7.352 7.805 -0.453 RESID 72 (M): N 118.363 118.363 118.202 0.161 RESID 72 (M): HA 4.375 4.375 4.831 -0.456 RESID 72 (M): C 176.034 176.034 175.421 0.613 RESID 72 (M): CA 55.884 55.884 54.124 1.760 RESID 72 (M): CB 35.756 35.756 35.523 0.233 RESID 72 (M): H 7.888 7.888 7.640 0.248 RESID 73 (N): N 119.052 119.052 120.977 -1.925 RESID 73 (N): HA 4.721 4.721 4.770 -0.049 RESID 73 (N): C 177.307 177.307 174.687 2.620 RESID 73 (N): CA 53.866 53.866 52.590 1.276 RESID 73 (N): CB 39.872 39.872 38.144 1.728 RESID 73 (N): H 8.956 8.956 8.889 0.067 RESID 74 (D): N 118.536 118.536 117.106 1.430 RESID 74 (D): HA 4.876 4.876 4.763 0.113 RESID 74 (D): C 177.595 177.595 174.626 2.969 RESID 74 (D): CA 52.546 52.546 53.915 -1.369 RESID 74 (D): CB 44.043 44.043 42.197 1.847 RESID 74 (D): H 7.831 7.831 7.760 0.071 RESID 75 (C): N 116.378 116.378 116.910 -0.532 RESID 75 (C): HA 4.661 4.661 4.922 -0.261 RESID 75 (C): C 177.301 177.301 174.923 2.378 RESID 75 (C): CA 58.072 58.072 57.173 0.899 RESID 75 (C): CB 29.613 29.613 30.480 -0.867 RESID 75 (C): H 8.527 8.527 8.509 0.018 RESID 76 (V): N 116.516 116.516 115.552 0.964 RESID 76 (V): HA 3.910 3.910 4.360 -0.450 RESID 76 (V): C 175.906 175.906 175.477 0.429 RESID 76 (V): CA 63.823 63.823 61.901 1.922 RESID 76 (V): CB 32.705 32.705 33.258 -0.553 RESID 76 (V): H 7.296 7.296 8.483 -1.187 RESID 77 (R): N 120.435 120.435 119.084 1.351 RESID 77 (R): HA 4.380 4.380 4.522 -0.142 RESID 77 (R): C 175.519 175.519 176.111 -0.592 RESID 77 (R): CA 55.408 55.408 56.096 -0.688 RESID 77 (R): CB 34.212 34.212 31.898 2.314 RESID 77 (R): H 8.923 8.923 8.690 0.233 RESID 78 (S): N 110.315 110.315 115.209 -4.894 RESID 78 (S): HA 4.533 4.533 5.407 -0.874 RESID 78 (S): C 177.603 177.603 172.657 4.946 RESID 78 (S): CA 59.512 59.512 56.891 2.621 RESID 78 (S): CB 65.883 65.883 66.182 -0.299 RESID 78 (S): H 8.100 8.100 8.114 -0.014 RESID 79 (C): N 112.901 112.901 116.734 -3.833 RESID 79 (C): HA 6.317 6.317 5.908 0.409 RESID 79 (C): C 179.601 179.601 172.772 6.829 RESID 79 (C): CA 56.479 56.479 57.911 -1.432 RESID 79 (C): CB 32.350 32.350 32.118 0.232 RESID 79 (C): H 9.438 9.438 9.293 0.145 RESID 80 (R): N 122.877 122.877 121.760 1.117 RESID 80 (R): HA 5.027 5.027 4.989 0.038 RESID 80 (R): C 176.888 176.888 173.526 3.362 RESID 80 (R): CA 54.686 54.686 54.723 -0.037 RESID 80 (R): CB 34.686 34.686 34.677 0.009 RESID 80 (R): H 10.005 10.005 9.474 0.531 RESID 81 (M): N 125.699 125.699 121.120 4.579 RESID 81 (M): HA 3.494 3.494 3.457 0.037 RESID 81 (M): C 176.369 176.369 174.595 1.774 RESID 81 (M): CA 55.587 55.587 54.781 0.806 RESID 81 (M): CB 34.241 34.241 34.060 0.181 RESID 81 (M): H 9.198 9.198 8.319 0.878 RESID 82 (I): N 131.119 131.119 121.401 9.718 RESID 82 (I): HA 4.034 4.034 4.484 -0.450 RESID 82 (I): CA 58.850 58.850 56.633 2.217 RESID 82 (I): CB 38.193 38.193 35.904 2.289 RESID 82 (I): H 7.744 7.744 7.865 -0.121 RESID 83 (P): HA 4.201 4.201 4.427 -0.226 RESID 83 (P): C 176.434 176.434 177.484 -1.050 RESID 83 (P): CA 62.426 62.426 62.816 -0.390 RESID 83 (P): CB 32.394 32.394 32.425 -0.031 RESID 84 (L): N 120.509 120.509 121.746 -1.237 RESID 84 (L): HA 4.240 4.240 4.244 -0.004 RESID 84 (L): C 174.899 174.899 176.640 -1.741 RESID 84 (L): CA 54.527 54.527 54.540 -0.013 RESID 84 (L): CB 41.560 41.560 39.674 1.886 RESID 84 (L): H 7.873 7.873 8.490 -0.617 RESID 85 (H): N 125.245 125.245 121.911 3.334 RESID 85 (H): HA 4.584 4.584 4.761 -0.177 RESID 85 (H): CA 56.167 56.167 54.889 1.278 RESID 85 (H): CB 32.644 32.644 29.040 3.604 RESID 85 (H): H 8.600 8.600 7.921 0.679 RESID 86 (H): HA 4.761 4.761 4.406 0.355 RESID 86 (H): C 177.250 177.250 174.474 2.776 RESID 86 (H): CA 54.709 54.709 55.080 -0.371 RESID 86 (H): CB 29.670 29.670 29.485 0.185 RESID 86 (H): H 8.500 8.500 8.065 0.435 RESID 87 (G): N 107.909 107.909 111.930 -4.021 RESID 87 (G): C 178.627 178.627 173.545 5.082 RESID 87 (G): CA 44.861 44.861 44.677 0.184 RESID 87 (G): H 6.662 6.662 7.609 -0.947 RESID 88 (S): N 116.742 116.742 115.962 0.780 RESID 88 (S): HA 4.528 4.528 4.510 0.018 RESID 88 (S): C 178.527 178.527 172.981 5.546 RESID 88 (S): CA 58.279 58.279 57.562 0.717 RESID 88 (S): CB 64.360 64.360 65.391 -1.031 RESID 88 (S): H 8.235 8.235 7.848 0.387 RESID 89 (F): N 119.985 119.985 121.028 -1.043 RESID 89 (F): HA 4.568 4.568 5.097 -0.529 RESID 89 (F): C 176.551 176.551 175.335 1.216 RESID 89 (F): CA 56.735 56.735 57.835 -1.100 RESID 89 (F): CB 41.321 41.321 41.413 -0.092 RESID 89 (F): H 8.478 8.478 8.604 -0.126 RESID 90 (K): N 122.179 122.179 128.627 -6.448 RESID 90 (K): HA 5.156 5.156 4.713 0.443 RESID 90 (K): C 177.501 177.501 173.767 3.734 RESID 90 (K): CA 57.812 57.812 56.469 1.343 RESID 90 (K): CB 35.701 35.701 35.951 -0.250 RESID 90 (K): H 9.130 9.130 8.928 0.202 RESID 91 (M): N 127.037 127.037 126.497 0.540 RESID 91 (M): HA 4.835 4.835 4.579 0.256 RESID 91 (M): C 179.276 179.276 173.939 5.337 RESID 91 (M): CA 54.527 54.527 53.863 0.664 RESID 91 (M): CB 36.920 36.920 35.802 1.118 RESID 91 (M): H 9.202 9.202 8.844 0.358 RESID 92 (R): N 121.520 121.520 125.965 -4.445 RESID 92 (R): HA 4.868 4.868 4.488 0.380 RESID 92 (R): C 177.432 177.432 174.789 2.643 RESID 92 (R): CA 54.998 54.998 55.048 -0.050 RESID 92 (R): CB 34.485 34.485 31.494 2.991 RESID 92 (R): H 8.776 8.776 8.739 0.037 RESID 93 (L): N 124.749 124.749 124.731 0.018 RESID 93 (L): HA 4.275 4.275 4.420 -0.145 RESID 93 (L): C 176.662 176.662 175.329 1.333 RESID 93 (L): CA 53.696 53.696 53.657 0.039 RESID 93 (L): CB 44.890 44.890 44.580 0.310 RESID 93 (L): H 8.841 8.841 8.607 0.234 RESID 94 (Y): N 116.673 116.673 120.978 -4.305 RESID 94 (Y): HA 5.424 5.424 5.049 0.375 RESID 94 (Y): C 175.232 175.232 175.630 -0.398 RESID 94 (Y): CA 57.061 57.061 56.991 0.070 RESID 94 (Y): CB 40.363 40.363 41.717 -1.354 RESID 94 (Y): H 8.161 8.161 8.634 -0.473 RESID 95 (E): N 121.556 121.556 123.398 -1.842 RESID 95 (E): HA 4.034 4.034 4.179 -0.145 RESID 95 (E): C 174.587 174.587 176.304 -1.717 RESID 95 (E): CA 58.960 58.960 58.380 0.580 RESID 95 (E): CB 33.524 33.524 30.256 3.268 RESID 95 (E): H 8.537 8.537 8.475 0.062 RESID 96 (H): N 113.214 113.214 116.416 -3.202 RESID 96 (H): HA 5.306 5.306 4.799 0.507 RESID 96 (H): C 175.830 175.830 174.609 1.221 RESID 96 (H): CA 53.146 53.146 53.628 -0.482 RESID 96 (H): CB 33.364 33.364 31.984 1.380 RESID 96 (H): H 8.154 8.154 7.723 0.431 RESID 97 (S): N 115.997 115.997 115.300 0.697 RESID 97 (S): HA 4.196 4.196 4.556 -0.360 RESID 97 (S): C 177.588 177.588 175.325 2.263 RESID 97 (S): CA 59.180 59.180 60.018 -0.838 RESID 97 (S): CB 63.740 63.740 64.122 -0.382 RESID 97 (S): H 8.728 8.728 8.606 0.122 RESID 98 (D): N 116.560 116.560 121.837 -5.277 RESID 98 (D): HA 3.965 3.965 4.281 -0.316 RESID 98 (D): C 176.991 176.991 175.818 1.173 RESID 98 (D): CA 56.873 56.873 56.964 -0.091 RESID 98 (D): CB 39.514 39.514 39.354 0.160 RESID 98 (D): H 9.714 9.714 8.677 1.037 RESID 99 (M): N 112.109 112.109 120.346 -8.237 RESID 99 (M): HA 2.689 2.689 4.125 -1.436 RESID 99 (M): C 176.133 176.133 174.434 1.699 RESID 99 (M): CA 56.596 56.596 53.683 2.913 RESID 99 (M): CB 27.203 27.203 32.615 -5.412 RESID 99 (M): H 8.425 8.425 8.024 0.401 RESID 100 (G): N 104.572 104.572 107.105 -2.533 RESID 100 (G): C 177.855 177.855 174.429 3.426 RESID 100 (G): CA 44.345 44.345 44.057 0.288 RESID 100 (G): H 6.670 6.670 7.516 -0.846 RESID 101 (G): N 105.792 105.792 108.000 -2.208 RESID 101 (G): C 177.525 177.525 173.443 4.082 RESID 101 (G): CA 45.106 45.106 44.214 0.892 RESID 101 (G): H 8.446 8.446 8.030 0.416 RESID 102 (R): N 121.688 121.688 121.564 0.124 RESID 102 (R): HA 3.998 3.998 4.403 -0.405 RESID 102 (R): C 177.803 177.803 175.597 2.206 RESID 102 (R): CA 58.368 58.368 55.348 3.020 RESID 102 (R): CB 31.684 31.684 31.539 0.145 RESID 102 (R): H 8.785 8.785 8.193 0.592 RESID 103 (M): N 122.371 122.371 126.691 -4.320 RESID 103 (M): HA 4.754 4.754 4.684 0.070 RESID 103 (M): C 175.490 175.490 174.785 0.705 RESID 103 (M): CA 53.993 53.993 54.664 -0.671 RESID 103 (M): CB 34.860 34.860 33.296 1.564 RESID 103 (M): H 7.905 7.905 8.571 -0.666 RESID 104 (M): N 127.629 127.629 126.183 1.446 RESID 104 (M): HA 4.318 4.318 4.689 -0.371 RESID 104 (M): C 177.870 177.870 174.284 3.586 RESID 104 (M): CA 54.080 54.080 54.303 -0.223 RESID 104 (M): CB 35.315 35.315 35.122 0.193 RESID 104 (M): H 8.796 8.796 8.274 0.522 RESID 105 (E): N 123.753 123.753 123.261 0.492 RESID 105 (E): HA 4.846 4.846 4.912 -0.066 RESID 105 (E): C 176.871 176.871 175.130 1.741 RESID 105 (E): CA 55.688 55.688 54.791 0.897 RESID 105 (E): CB 33.515 33.515 31.394 2.121 RESID 105 (E): H 8.467 8.467 8.558 -0.091 RESID 106 (L): N 125.076 125.076 125.886 -0.810 RESID 106 (L): HA 4.888 4.888 4.809 0.079 RESID 106 (L): C 175.666 175.666 175.246 0.420 RESID 106 (L): CA 54.900 54.900 54.418 0.482 RESID 106 (L): CB 46.797 46.797 44.935 1.862 RESID 106 (L): H 8.933 8.933 8.628 0.305 RESID 107 (M): N 120.889 120.889 123.289 -2.400 RESID 107 (M): HA 5.152 5.152 4.776 0.376 RESID 107 (M): C 177.873 177.873 174.565 3.308 RESID 107 (M): CA 55.430 55.430 55.972 -0.542 RESID 107 (M): CB 35.107 35.107 33.732 1.375 RESID 107 (M): H 9.099 9.099 8.798 0.301 RESID 108 (D): N 120.261 120.261 118.859 1.402 RESID 108 (D): HA 4.449 4.449 4.859 -0.410 RESID 108 (D): C 178.998 178.998 174.995 4.003 RESID 108 (D): CA 51.953 51.953 52.679 -0.726 RESID 108 (D): CB 43.335 43.335 43.217 0.118 RESID 108 (D): H 7.874 7.874 8.047 -0.173 RESID 109 (D): N 115.191 115.191 119.007 -3.816 RESID 109 (D): HA 4.838 4.838 4.697 0.141 RESID 109 (D): C 174.768 174.768 175.805 -1.037 RESID 109 (D): CA 55.106 55.106 53.296 1.810 RESID 109 (D): CB 41.058 41.058 41.385 -0.327 RESID 109 (D): H 8.065 8.065 8.467 -0.402 RESID 110 (C): N 120.716 120.716 121.481 -0.765 RESID 110 (C): HA 5.139 5.139 4.925 0.214 RESID 110 (C): CA 55.817 55.817 55.275 0.542 RESID 110 (C): CB 29.730 29.730 27.468 2.262 RESID 110 (C): H 9.583 9.583 8.488 1.095 RESID 111 (P): HA 3.971 3.971 3.755 0.216 RESID 111 (P): CA 64.144 64.144 64.313 -0.169 RESID 111 (P): CB 31.909 31.909 32.462 -0.553 RESID 112 (N): N 116.300 116.300 115.885 0.415 RESID 112 (N): HA 4.775 4.775 4.785 -0.010 RESID 112 (N): C 175.948 175.948 175.123 0.825 RESID 112 (N): CA 54.121 54.121 52.209 1.912 RESID 112 (N): CB 38.709 38.709 39.009 -0.300 RESID 112 (N): H 7.385 7.385 7.658 -0.273 RESID 113 (L): N 129.895 129.895 124.498 5.397 RESID 113 (L): HA 4.157 4.157 4.197 -0.040 RESID 113 (L): C 173.709 173.709 178.211 -4.502 RESID 113 (L): CA 58.889 58.889 57.838 1.051 RESID 113 (L): CB 42.451 42.451 42.279 0.172 RESID 113 (L): H 8.154 8.154 8.875 -0.721 RESID 114 (M): N 120.939 120.939 120.025 0.914 RESID 114 (M): HA 4.204 4.204 4.145 0.059 RESID 114 (M): C 171.942 171.942 177.314 -5.372 RESID 114 (M): CA 58.354 58.354 58.299 0.055 RESID 114 (M): CB 31.118 31.118 32.158 -1.040 RESID 114 (M): H 8.421 8.421 8.151 0.270 RESID 115 (D): N 119.204 119.204 117.444 1.760 RESID 115 (D): HA 4.273 4.273 4.488 -0.215 RESID 115 (D): C 174.228 174.228 177.876 -3.648 RESID 115 (D): CA 56.737 56.737 56.204 0.533 RESID 115 (D): CB 40.621 40.621 41.182 -0.561 RESID 115 (D): H 7.695 7.695 8.073 -0.378 RESID 116 (R): N 116.937 116.937 118.993 -2.056 RESID 116 (R): HA 4.058 4.058 4.098 -0.040 RESID 116 (R): C 174.084 174.084 177.596 -3.512 RESID 116 (R): CA 57.839 57.839 58.164 -0.325 RESID 116 (R): CB 32.099 32.099 30.612 1.487 RESID 116 (R): H 7.118 7.118 7.527 -0.409 RESID 117 (F): N 113.914 113.914 116.803 -2.889 RESID 117 (F): HA 5.125 5.125 4.692 0.433 RESID 117 (F): C 175.681 175.681 175.395 0.286 RESID 117 (F): CA 57.040 57.040 57.749 -0.709 RESID 117 (F): CB 41.881 41.881 39.387 2.494 RESID 117 (F): H 8.641 8.641 8.056 0.585 RESID 118 (N): N 117.137 117.137 117.611 -0.474 RESID 118 (N): HA 4.846 4.846 4.587 0.259 RESID 118 (N): C 177.553 177.553 174.149 3.404 RESID 118 (N): CA 55.038 55.038 54.212 0.826 RESID 118 (N): CB 38.049 38.049 37.322 0.727 RESID 118 (N): H 8.478 8.478 8.040 0.438 RESID 119 (M): N 114.316 114.316 112.554 1.762 RESID 119 (M): HA 4.386 4.386 4.687 -0.301 RESID 119 (M): C 178.321 178.321 173.488 4.833 RESID 119 (M): CA 55.950 55.950 55.081 0.869 RESID 119 (M): CB 37.233 37.233 35.219 2.014 RESID 119 (M): H 7.286 7.286 7.299 -0.013 RESID 120 (S): N 111.310 111.310 114.532 -3.222 RESID 120 (S): HA 4.682 4.682 5.048 -0.366 RESID 120 (S): C 179.047 179.047 173.394 5.653 RESID 120 (S): CA 57.435 57.435 57.921 -0.486 RESID 120 (S): CB 65.594 65.594 64.630 0.964 RESID 120 (S): H 8.361 8.361 8.415 -0.054 RESID 121 (D): N 120.422 120.422 121.953 -1.531 RESID 121 (D): HA 5.082 5.082 5.628 -0.546 RESID 121 (D): C 177.532 177.532 174.906 2.626 RESID 121 (D): CA 53.630 53.630 53.008 0.623 RESID 121 (D): CB 43.513 43.513 42.137 1.376 RESID 121 (D): H 6.829 6.829 7.429 -0.600 RESID 122 (F): N 120.611 120.611 120.480 0.131 RESID 122 (F): HA 4.695 4.695 4.786 -0.091 RESID 122 (F): C 177.316 177.316 175.415 1.901 RESID 122 (F): CA 57.660 57.660 56.229 1.431 RESID 122 (F): CB 40.871 40.871 39.990 0.880 RESID 122 (F): H 8.376 8.376 8.376 0.000 RESID 123 (H): N 116.193 116.193 119.239 -3.046 RESID 123 (H): HA 4.765 4.765 5.034 -0.269 RESID 123 (H): C 176.431 176.431 175.772 0.659 RESID 123 (H): CA 57.604 57.604 55.814 1.790 RESID 123 (H): CB 33.280 33.280 31.012 2.268 RESID 123 (H): H 7.577 7.577 8.692 -1.115 RESID 124 (S): N 107.332 107.332 113.568 -6.236 RESID 124 (S): HA 4.698 4.698 5.366 -0.668 RESID 124 (S): C 178.179 178.179 173.030 5.149 RESID 124 (S): CA 59.556 59.556 57.308 2.248 RESID 124 (S): CB 65.667 65.667 66.502 -0.835 RESID 124 (S): H 8.256 8.256 8.348 -0.092 RESID 125 (C): N 113.874 113.874 118.805 -4.931 RESID 125 (C): HA 5.551 5.551 5.246 0.305 RESID 125 (C): C 179.655 179.655 172.939 6.716 RESID 125 (C): CA 57.871 57.871 58.166 -0.295 RESID 125 (C): CB 30.586 30.586 32.668 -2.082 RESID 125 (C): H 9.561 9.561 8.923 0.638 RESID 126 (H): N 124.829 124.829 119.732 5.097 RESID 126 (H): HA 5.481 5.481 5.435 0.046 RESID 126 (H): C 176.575 176.575 172.836 3.739 RESID 126 (H): CA 53.307 53.307 54.772 -1.465 RESID 126 (H): CB 35.123 35.123 33.815 1.308 RESID 126 (H): H 9.858 9.858 9.039 0.819 RESID 127 (V): N 128.620 128.620 125.805 2.815 RESID 127 (V): HA 3.874 3.874 3.944 -0.070 RESID 127 (V): C 176.660 176.660 174.661 1.999 RESID 127 (V): CA 63.485 63.485 61.281 2.204 RESID 127 (V): CB 30.999 30.999 33.401 -2.402 RESID 127 (V): H 9.408 9.408 8.715 0.693 RESID 128 (M): N 129.466 129.466 126.141 3.325 RESID 128 (M): HA 3.930 3.930 4.373 -0.443 RESID 128 (M): C 176.093 176.093 175.307 0.786 RESID 128 (M): CA 58.109 58.109 57.750 0.359 RESID 128 (M): CB 34.019 34.019 33.409 0.610 RESID 128 (M): H 7.906 7.906 8.224 -0.318 RESID 129 (D): N 116.435 116.435 114.264 2.171 RESID 129 (D): HA 4.832 4.832 4.559 0.273 RESID 129 (D): C 174.959 174.959 174.868 0.091 RESID 129 (D): CA 54.180 54.180 54.421 -0.241 RESID 129 (D): CB 45.131 45.131 43.302 1.829 RESID 129 (D): H 8.349 8.349 7.453 0.896 RESID 130 (G): N 113.062 113.062 107.776 5.286 RESID 130 (G): C 183.642 183.642 171.390 12.252 RESID 130 (G): CA 44.472 44.472 44.265 0.207 RESID 130 (G): H 8.479 8.479 8.178 0.301 RESID 131 (H): N 114.389 114.389 119.444 -5.055 RESID 131 (H): HA 5.002 5.002 5.100 -0.098 RESID 131 (H): C 176.470 176.470 173.748 2.722 RESID 131 (H): CA 56.318 56.318 55.398 0.920 RESID 131 (H): CB 34.035 34.035 32.846 1.189 RESID 131 (H): H 6.228 6.228 8.057 -1.829 RESID 132 (W): N 122.333 122.333 122.351 -0.018 RESID 132 (W): HA 5.135 5.135 5.176 -0.041 RESID 132 (W): C 177.557 177.557 174.781 2.776 RESID 132 (W): CA 56.896 56.896 56.085 0.811 RESID 132 (W): CB 33.795 33.795 32.249 1.546 RESID 132 (W): H 8.838 8.838 9.161 -0.323 RESID 133 (L): N 121.883 121.883 122.776 -0.893 RESID 133 (L): HA 5.122 5.122 5.198 -0.076 RESID 133 (L): C 176.457 176.457 176.110 0.347 RESID 133 (L): CA 53.536 53.536 54.219 -0.683 RESID 133 (L): CB 46.570 46.570 43.737 2.833 RESID 133 (L): H 9.403 9.403 9.168 0.235 RESID 134 (V): N 123.013 123.013 122.054 0.959 RESID 134 (V): HA 4.559 4.559 4.542 0.017 RESID 134 (V): C 177.780 177.780 174.817 2.963 RESID 134 (V): CA 60.949 60.949 61.089 -0.140 RESID 134 (V): CB 34.089 34.089 34.699 -0.610 RESID 134 (V): H 8.948 8.948 9.139 -0.191 RESID 135 (Y): N 122.405 122.405 125.247 -2.842 RESID 135 (Y): HA 5.540 5.540 4.913 0.627 RESID 135 (Y): C 172.456 172.456 176.075 -3.619 RESID 135 (Y): CA 55.997 55.997 56.689 -0.692 RESID 135 (Y): CB 39.745 39.745 40.378 -0.633 RESID 135 (Y): H 9.068 9.068 9.567 -0.499 RESID 136 (E): N 121.335 121.335 124.596 -3.261 RESID 136 (E): HA 4.103 4.103 4.324 -0.221 RESID 136 (E): C 176.022 176.022 176.722 -0.700 RESID 136 (E): CA 59.896 59.896 59.044 0.852 RESID 136 (E): CB 32.927 32.927 30.532 2.395 RESID 136 (E): H 9.360 9.360 8.420 0.940 RESID 137 (Q): N 111.530 111.530 116.154 -4.624 RESID 137 (Q): HA 4.967 4.967 4.782 0.185 RESID 137 (Q): CA 52.833 52.833 52.657 0.176 RESID 137 (Q): CB 29.142 29.142 31.481 -2.339 RESID 137 (Q): H 7.808 7.808 8.055 -0.247 RESID 138 (P): HA 4.142 4.142 4.173 -0.031 RESID 138 (P): C 176.607 176.607 176.980 -0.373 RESID 138 (P): CA 62.461 62.461 63.321 -0.860 RESID 138 (P): CB 33.193 33.193 32.477 0.716 RESID 139 (N): N 113.240 113.240 115.943 -2.703 RESID 139 (N): HA 3.356 3.356 4.006 -0.650 RESID 139 (N): C 177.996 177.996 174.057 3.939 RESID 139 (N): CA 54.247 54.247 54.254 -0.007 RESID 139 (N): CB 36.635 36.635 36.875 -0.240 RESID 139 (N): H 9.683 9.683 8.197 1.486 RESID 140 (Y): N 113.289 113.289 109.357 3.932 RESID 140 (Y): HA 2.760 2.760 3.195 -0.435 RESID 140 (Y): C 176.488 176.488 174.520 1.968 RESID 140 (Y): CA 55.296 55.296 58.591 -3.295 RESID 140 (Y): CB 33.960 33.960 34.747 -0.787 RESID 140 (Y): H 8.000 8.000 7.738 0.262 RESID 141 (T): N 108.766 108.766 113.824 -5.058 RESID 141 (T): HA 4.697 4.697 4.780 -0.083 RESID 141 (T): C 178.578 178.578 173.484 5.094 RESID 141 (T): CA 60.128 60.128 61.412 -1.284 RESID 141 (T): CB 72.848 72.848 72.442 0.406 RESID 141 (T): H 6.280 6.280 7.888 -1.608 RESID 142 (G): N 106.121 106.121 108.366 -2.245 RESID 142 (G): C 177.117 177.117 173.138 3.979 RESID 142 (G): CA 44.167 44.167 44.663 -0.496 RESID 142 (G): H 8.285 8.285 8.287 -0.002 RESID 143 (R): N 120.212 120.212 121.362 -1.150 RESID 143 (R): HA 3.936 3.936 3.831 0.105 RESID 143 (R): C 177.580 177.580 175.829 1.751 RESID 143 (R): CA 58.120 58.120 56.798 1.322 RESID 143 (R): CB 31.156 31.156 30.042 1.114 RESID 143 (R): H 8.583 8.583 8.345 0.238 RESID 144 (Q): N 119.516 119.516 121.681 -2.165 RESID 144 (Q): HA 4.891 4.891 4.780 0.111 RESID 144 (Q): C 176.985 176.985 175.220 1.765 RESID 144 (Q): CA 53.322 53.322 55.021 -1.699 RESID 144 (Q): CB 32.645 32.645 29.414 3.231 RESID 144 (Q): H 7.552 7.552 7.918 -0.366 RESID 145 (F): N 114.745 114.745 121.725 -6.980 RESID 145 (F): HA 4.657 4.657 4.813 -0.156 RESID 145 (F): C 176.969 176.969 174.898 2.071 RESID 145 (F): CA 55.906 55.906 56.678 -0.772 RESID 145 (F): CB 42.267 42.267 42.775 -0.508 RESID 145 (F): H 8.696 8.696 8.935 -0.239 RESID 146 (Y): N 124.271 124.271 127.346 -3.075 RESID 146 (Y): HA 5.274 5.274 5.005 0.269 RESID 146 (Y): C 176.212 176.212 174.228 1.984 RESID 146 (Y): CA 55.740 55.740 56.316 -0.576 RESID 146 (Y): CB 38.234 38.234 38.100 0.134 RESID 146 (Y): H 8.915 8.915 9.025 -0.110 RESID 147 (L): N 103.207 103.207 130.055 -26.848 RESID 147 (L): HA 4.391 4.391 4.436 -0.045 RESID 147 (L): C 178.198 178.198 175.544 2.654 RESID 147 (L): CA 54.969 54.969 54.048 0.921 RESID 147 (L): CB 44.145 44.145 42.597 1.548 RESID 147 (L): H 9.229 9.229 9.078 0.151 RESID 148 (R): N 120.815 120.815 123.999 -3.184 RESID 148 (R): HA 4.579 4.579 4.971 -0.392 RESID 148 (R): CA 52.994 52.994 53.038 -0.044 RESID 148 (R): CB 29.256 29.256 29.819 -0.563 RESID 148 (R): H 6.955 6.955 8.623 -1.668 RESID 149 (P): HA 4.186 4.186 4.322 -0.136 RESID 149 (P): C 175.154 175.154 176.974 -1.820 RESID 149 (P): CA 64.855 64.855 63.421 1.434 RESID 149 (P): CB 31.637 31.637 31.961 -0.324 RESID 150 (G): N 111.695 111.695 108.708 2.987 RESID 150 (G): C 179.740 179.740 172.166 7.574 RESID 150 (G): CA 44.613 44.613 44.455 0.158 RESID 150 (G): H 8.965 8.965 7.919 1.046 RESID 151 (E): N 118.822 118.822 120.020 -1.198 RESID 151 (E): HA 4.323 4.323 4.773 -0.450 RESID 151 (E): C 176.078 176.078 175.262 0.816 RESID 151 (E): CA 56.553 56.553 55.651 0.902 RESID 151 (E): CB 31.878 31.878 31.654 0.224 RESID 151 (E): H 8.403 8.403 8.289 0.114 RESID 152 (Y): N 123.055 123.055 121.920 1.135 RESID 152 (Y): HA 4.740 4.740 4.995 -0.255 RESID 152 (Y): C 176.413 176.413 176.456 -0.043 RESID 152 (Y): CA 56.970 56.970 57.419 -0.449 RESID 152 (Y): CB 38.774 38.774 41.151 -2.377 RESID 152 (Y): H 8.859 8.859 9.488 -0.629 RESID 153 (R): N 124.271 124.271 117.699 6.572 RESID 153 (R): HA 4.016 4.016 4.680 -0.664 RESID 153 (R): C 176.727 176.727 175.301 1.426 RESID 153 (R): CA 60.204 60.204 55.859 4.345 RESID 153 (R): CB 30.340 30.340 31.962 -1.621 RESID 153 (R): H 8.882 8.882 9.249 -0.367 RESID 154 (S): N 111.500 111.500 113.140 -1.640 RESID 154 (S): HA 5.194 5.194 4.505 0.689 RESID 154 (S): C 176.379 176.379 173.553 2.826 RESID 154 (S): CA 56.894 56.894 56.763 0.131 RESID 154 (S): CB 66.352 66.352 65.943 0.409 RESID 154 (S): H 8.070 8.070 7.646 0.424 RESID 155 (Y): N 119.386 119.386 121.305 -1.919 RESID 155 (Y): HA 1.163 1.163 3.256 -2.093 RESID 155 (Y): C 174.639 174.639 176.683 -2.044 RESID 155 (Y): CA 57.369 57.369 60.712 -3.343 RESID 155 (Y): CB 38.399 38.399 37.425 0.974 RESID 155 (Y): H 7.638 7.638 7.323 0.315 RESID 156 (N): N 119.038 119.038 114.154 4.884 RESID 156 (N): HA 4.120 4.120 4.419 -0.299 RESID 156 (N): C 172.889 172.889 174.977 -2.088 RESID 156 (N): CA 55.596 55.596 53.410 2.186 RESID 156 (N): CB 38.621 38.621 37.219 1.402 RESID 156 (N): H 6.819 6.819 7.888 -1.069 RESID 157 (D): N 118.338 118.338 120.905 -2.567 RESID 157 (D): HA 4.581 4.581 4.470 0.111 RESID 157 (D): C 173.908 173.908 176.754 -2.846 RESID 157 (D): CA 57.382 57.382 57.134 0.248 RESID 157 (D): CB 41.627 41.627 41.493 0.134 RESID 157 (D): H 7.791 7.791 7.732 0.059 RESID 158 (W): N 114.610 114.610 118.428 -3.818 RESID 158 (W): HA 5.334 5.334 4.906 0.428 RESID 158 (W): C 175.711 175.711 176.523 -0.812 RESID 158 (W): CA 57.069 57.069 56.532 0.537 RESID 158 (W): CB 28.119 28.119 28.908 -0.789 RESID 158 (W): H 7.000 7.000 6.770 0.230 RESID 159 (G): N 108.647 108.647 108.337 0.310 RESID 159 (G): C 175.991 175.991 174.208 1.783 RESID 159 (G): CA 45.732 45.732 45.366 0.366 RESID 159 (G): H 7.588 7.588 7.860 -0.272 RESID 160 (G): N 107.348 107.348 106.271 1.077 RESID 160 (G): C 178.604 178.604 172.882 5.722 RESID 160 (G): CA 45.356 45.356 43.579 1.777 RESID 160 (G): H 7.326 7.326 7.821 -0.495 RESID 161 (V): N 118.047 118.047 115.164 2.883 RESID 161 (V): HA 4.252 4.252 4.327 -0.075 RESID 161 (V): C 175.118 175.118 175.961 -0.843 RESID 161 (V): CA 63.303 63.303 62.769 0.534 RESID 161 (V): CB 32.835 32.835 33.879 -1.044 RESID 161 (V): H 8.697 8.697 8.422 0.275 RESID 162 (T): N 111.630 111.630 109.513 2.117 RESID 162 (T): HA 3.659 3.659 4.116 -0.457 RESID 162 (T): C 179.191 179.191 174.013 5.178 RESID 162 (T): CA 59.431 59.431 60.030 -0.599 RESID 162 (T): CB 71.935 71.935 71.077 0.858 RESID 162 (T): H 7.864 7.864 7.455 0.409 RESID 163 (S): N 112.275 112.275 114.241 -1.966 RESID 163 (S): HA 4.018 4.018 4.791 -0.773 RESID 163 (S): C 178.307 178.307 174.343 3.964 RESID 163 (S): CA 57.968 57.968 57.257 0.711 RESID 163 (S): CB 63.093 63.093 63.839 -0.746 RESID 163 (S): H 7.502 7.502 8.555 -1.053 RESID 164 (R): N 122.770 122.770 124.230 -1.460 RESID 164 (R): HA 4.425 4.425 4.668 -0.243 RESID 164 (R): C 175.003 175.003 175.442 -0.439 RESID 164 (R): CA 57.137 57.137 56.677 0.460 RESID 164 (R): CB 30.453 30.453 28.845 1.608 RESID 164 (R): H 7.578 7.578 7.608 -0.030 RESID 165 (M): N 122.454 122.454 121.752 0.702 RESID 165 (M): HA 4.620 4.620 4.933 -0.313 RESID 165 (M): C 177.244 177.244 175.807 1.437 RESID 165 (M): CA 56.192 56.192 55.399 0.793 RESID 165 (M): CB 37.269 37.269 33.928 3.341 RESID 165 (M): H 8.480 8.480 8.821 -0.341 RESID 166 (G): N 107.987 107.987 109.908 -1.921 RESID 166 (G): C 177.648 177.648 173.379 4.269 RESID 166 (G): CA 45.692 45.692 44.686 1.006 RESID 166 (G): H 9.046 9.046 8.679 0.367 RESID 167 (S): N 113.024 113.024 115.889 -2.865 RESID 167 (S): HA 4.562 4.562 5.675 -1.113 RESID 167 (S): C 179.104 179.104 172.669 6.435 RESID 167 (S): CA 58.729 58.729 56.339 2.390 RESID 167 (S): CB 64.816 64.816 65.504 -0.688 RESID 167 (S): H 8.257 8.257 7.981 0.276 RESID 168 (I): N 118.927 118.927 121.729 -2.802 RESID 168 (I): HA 5.508 5.508 5.085 0.423 RESID 168 (I): C 177.783 177.783 173.891 3.892 RESID 168 (I): CA 61.161 61.161 60.884 0.277 RESID 168 (I): CB 44.210 44.210 43.292 0.918 RESID 168 (I): H 8.922 8.922 9.127 -0.205 RESID 169 (R): N 124.820 124.820 124.783 0.037 RESID 169 (R): HA 5.045 5.045 4.882 0.163 RESID 169 (R): C 177.350 177.350 173.901 3.449 RESID 169 (R): CA 54.185 54.185 54.259 -0.074 RESID 169 (R): CB 34.991 34.991 34.600 0.391 RESID 169 (R): H 9.757 9.757 9.210 0.547 RESID 170 (R): N 122.951 122.951 127.015 -4.064 RESID 170 (R): HA 3.265 3.265 3.758 -0.493 RESID 170 (R): C 174.373 174.373 175.230 -0.857 RESID 170 (R): CA 55.170 55.170 54.046 1.124 RESID 170 (R): CB 30.150 30.150 29.342 0.808 RESID 170 (R): H 8.552 8.552 8.547 0.005 RESID 171 (I): N 123.280 123.280 127.693 -4.413 RESID 171 (I): HA 3.802 3.802 3.667 0.135 RESID 171 (I): C 177.088 177.088 175.904 1.184 RESID 171 (I): CA 62.561 62.561 62.556 0.005 RESID 171 (I): CB 36.326 36.326 37.925 -1.599 RESID 171 (I): H 8.424 8.424 8.204 0.220 RESID 172 (T): N 117.270 117.270 123.982 -6.712 RESID 172 (T): HA 4.558 4.558 4.103 0.455 RESID 172 (T): C 177.651 177.651 173.327 4.324 RESID 172 (T): CA 60.095 60.095 61.582 -1.487 RESID 172 (T): CB 70.040 70.040 67.973 2.067 RESID 172 (T): H 7.299 7.299 8.175 -0.876 RESID 173 (D): N 121.598 121.598 125.138 -3.540 RESID 173 (D): HA 4.445 4.445 4.814 -0.369 RESID 173 (D): C 177.041 177.041 175.696 1.345 RESID 173 (D): CA 55.010 55.010 52.426 2.584 RESID 173 (D): CB 41.524 41.524 40.426 1.098 RESID 173 (D): H 8.477 8.477 8.100 0.377 N HA C CA CB H RESID 3 (K): -0.934 0.301 5.122 1.887 -1.498 0.457 RESID 4 (I): 7.367 -0.299 7.414 -0.452 -0.444 0.405 RESID 5 (I): -2.371 -0.411 2.604 1.291 -0.044 0.023 RESID 6 (F): 0.357 -0.087 1.626 0.087 0.171 -0.646 RESID 7 (Y): 2.182 0.196 -1.193 -0.237 -3.526 -0.378 RESID 8 (E): -1.034 0.041 -1.866 2.550 1.334 0.216 RESID 9 (D): -5.969 0.492 ----- -1.181 1.349 -0.104 RESID 11 (N): ----- -1.185 ----- 1.452 -3.878 ----- RESID 13 (G): ----- ----- 4.496 -0.458 ----- ----- RESID 14 (G): -1.822 ----- 2.317 0.138 ----- -0.002 RESID 15 (R): -5.294 -0.179 0.356 0.970 1.091 0.282 RESID 16 (Y): -7.130 0.860 1.722 -0.235 1.729 -0.418 RESID 17 (H): -2.225 0.013 4.397 -0.232 0.204 0.181 RESID 18 (E): -1.470 0.439 1.420 -0.841 1.661 0.140 RESID 19 (C): -1.353 -0.075 3.645 0.980 -0.855 0.051 RESID 20 (M): 7.574 0.440 1.994 -0.500 -0.523 0.163 RESID 21 (S): 63.630 -0.208 5.209 0.633 -0.705 0.140 RESID 22 (D): -2.444 0.205 -2.331 1.012 0.932 -0.245 RESID 23 (C): 0.055 0.049 2.899 2.113 -0.811 0.481 RESID 24 (A): 2.113 -0.210 -0.307 1.983 0.244 0.425 RESID 25 (D): -2.831 0.040 -0.218 1.095 -0.132 0.016 RESID 26 (L): 5.953 -0.185 -3.544 1.333 -0.373 -0.241 RESID 27 (H): -0.894 0.245 -0.275 -1.550 -1.533 0.753 RESID 28 (S): -0.400 -0.463 2.995 0.244 0.627 -1.010 RESID 29 (Y): -1.072 0.093 0.490 -1.566 0.069 -0.050 RESID 30 (F): 0.475 0.014 3.659 0.191 -0.102 -0.237 RESID 31 (N): -3.029 0.560 1.824 0.601 0.922 0.161 RESID 32 (R): 0.341 -0.020 4.388 -0.476 -0.844 0.153 RESID 33 (C): -2.084 0.489 2.364 1.020 -0.322 -0.554 RESID 34 (H): 1.872 0.549 1.572 -0.126 2.210 0.032 RESID 35 (S): -0.548 0.102 6.655 1.955 -0.513 0.427 RESID 36 (I): -2.196 0.304 3.428 0.669 3.567 -0.370 RESID 37 (R): 3.019 0.096 3.216 1.055 0.381 0.638 RESID 38 (V): 3.454 -0.431 -0.329 1.880 -1.304 0.111 RESID 39 (E): 0.065 -0.206 -0.662 1.359 0.518 -0.320 RESID 40 (S): -1.602 -0.184 4.691 -0.451 0.282 0.356 RESID 41 (G): -4.546 ----- 7.609 -0.082 ----- 0.094 RESID 42 (C): -6.280 -0.221 5.657 -0.989 -0.674 -0.641 RESID 43 (F): -1.553 0.348 4.662 -0.998 0.723 -0.268 RESID 44 (M): -6.322 0.345 -0.159 0.474 0.211 0.147 RESID 45 (V): -5.946 0.411 3.864 0.057 1.077 0.453 RESID 46 (Y): -5.226 0.820 -2.644 -0.766 -1.099 -1.202 RESID 47 (D): -3.361 0.126 -0.374 -1.393 -0.913 -0.148 RESID 48 (R): -1.465 -0.030 0.347 0.123 0.278 -0.547 RESID 49 (T): -2.637 -0.389 2.565 -0.350 0.897 -0.074 RESID 50 (N): -5.635 -0.452 4.571 0.775 0.039 1.408 RESID 51 (F): 1.904 0.053 1.792 -1.985 0.647 0.747 RESID 52 (M): 0.156 -0.100 2.035 -0.859 -1.458 -1.162 RESID 53 (G): -3.097 ----- 1.388 -0.245 ----- -0.353 RESID 54 (R): 1.900 0.148 1.406 -0.053 0.764 0.452 RESID 55 (Q): -3.614 0.040 1.121 -1.604 1.360 -0.649 RESID 56 (Y): -5.337 -0.260 3.107 -0.063 -0.777 -0.327 RESID 57 (F): 0.893 0.369 2.206 1.381 0.766 -0.205 RESID 58 (L): 0.225 -0.167 2.255 0.604 1.098 0.641 RESID 59 (R): -3.859 0.119 -0.174 -0.584 0.149 -0.964 RESID 60 (R): -0.566 0.019 -0.008 0.285 1.152 0.122 RESID 61 (G): -1.039 ----- 8.898 -0.304 ----- 0.587 RESID 62 (E): -1.988 -0.055 1.094 0.648 1.189 -0.197 RESID 63 (Y): -5.914 0.250 ----- -0.722 -1.723 0.073 RESID 64 (P): ----- -0.404 ----- 1.465 -0.167 ----- RESID 65 (D): 1.901 -0.169 -0.689 -0.318 -4.410 0.815 RESID 66 (Y): -0.489 -0.459 1.423 3.931 -1.102 -1.462 RESID 67 (M): 0.381 -0.780 -4.186 4.072 -1.659 0.279 RESID 68 (R): -0.503 -0.206 -5.051 0.788 0.877 -1.392 RESID 69 (T): -2.755 -0.117 -0.412 1.159 0.024 0.111 RESID 70 (M): -0.346 -0.124 -1.466 1.014 -0.672 0.699 RESID 71 (G): -0.050 ----- 3.223 2.023 ----- -0.453 RESID 72 (M): 0.161 -0.456 0.613 1.760 0.233 0.248 RESID 73 (N): -1.925 -0.049 2.620 1.276 1.728 0.067 RESID 74 (D): 1.430 0.113 2.969 -1.369 1.847 0.071 RESID 75 (C): -0.532 -0.261 2.378 0.899 -0.867 0.018 RESID 76 (V): 0.964 -0.450 0.429 1.922 -0.553 -1.187 RESID 77 (R): 1.351 -0.142 -0.592 -0.688 2.314 0.233 RESID 78 (S): -4.894 -0.874 4.946 2.621 -0.299 -0.014 RESID 79 (C): -3.833 0.409 6.829 -1.432 0.232 0.145 RESID 80 (R): 1.117 0.038 3.362 -0.037 0.009 0.531 RESID 81 (M): 4.579 0.037 1.774 0.806 0.181 0.878 RESID 82 (I): 9.718 -0.450 ----- 2.217 2.289 -0.121 RESID 83 (P): ----- -0.226 -1.050 -0.390 -0.031 ----- RESID 84 (L): -1.237 -0.004 -1.741 -0.013 1.886 -0.617 RESID 85 (H): 3.334 -0.177 ----- 1.278 3.604 0.679 RESID 86 (H): ----- 0.355 2.776 -0.371 0.185 0.435 RESID 87 (G): -4.021 ----- 5.082 0.184 ----- -0.947 RESID 88 (S): 0.780 0.018 5.546 0.717 -1.031 0.387 RESID 89 (F): -1.043 -0.529 1.216 -1.100 -0.092 -0.126 RESID 90 (K): -6.448 0.443 3.734 1.343 -0.250 0.202 RESID 91 (M): 0.540 0.256 5.337 0.664 1.118 0.358 RESID 92 (R): -4.445 0.380 2.643 -0.050 2.991 0.037 RESID 93 (L): 0.018 -0.145 1.333 0.039 0.310 0.234 RESID 94 (Y): -4.305 0.375 -0.398 0.070 -1.354 -0.473 RESID 95 (E): -1.842 -0.145 -1.717 0.580 3.268 0.062 RESID 96 (H): -3.202 0.507 1.221 -0.482 1.380 0.431 RESID 97 (S): 0.697 -0.360 2.263 -0.838 -0.382 0.122 RESID 98 (D): -5.277 -0.316 1.173 -0.091 0.160 1.037 RESID 99 (M): -8.237 -1.436 1.699 2.913 -5.412 0.401 RESID 100 (G): -2.533 ----- 3.426 0.288 ----- -0.846 RESID 101 (G): -2.208 ----- 4.082 0.892 ----- 0.416 RESID 102 (R): 0.124 -0.405 2.206 3.020 0.145 0.592 RESID 103 (M): -4.320 0.070 0.705 -0.671 1.564 -0.666 RESID 104 (M): 1.446 -0.371 3.586 -0.223 0.193 0.522 RESID 105 (E): 0.492 -0.066 1.741 0.897 2.121 -0.091 RESID 106 (L): -0.810 0.079 0.420 0.482 1.862 0.305 RESID 107 (M): -2.400 0.376 3.308 -0.542 1.375 0.301 RESID 108 (D): 1.402 -0.410 4.003 -0.726 0.118 -0.173 RESID 109 (D): -3.816 0.141 -1.037 1.810 -0.327 -0.402 RESID 110 (C): -0.765 0.214 ----- 0.542 2.262 1.095 RESID 111 (P): ----- 0.216 ----- -0.169 -0.553 ----- RESID 112 (N): 0.415 -0.010 0.825 1.912 -0.300 -0.273 RESID 113 (L): 5.397 -0.040 -4.502 1.051 0.172 -0.721 RESID 114 (M): 0.914 0.059 -5.372 0.055 -1.040 0.270 RESID 115 (D): 1.760 -0.215 -3.648 0.533 -0.561 -0.378 RESID 116 (R): -2.056 -0.040 -3.512 -0.325 1.487 -0.409 RESID 117 (F): -2.889 0.433 0.286 -0.709 2.494 0.585 RESID 118 (N): -0.474 0.259 3.404 0.826 0.727 0.438 RESID 119 (M): 1.762 -0.301 4.833 0.869 2.014 -0.013 RESID 120 (S): -3.222 -0.366 5.653 -0.486 0.964 -0.054 RESID 121 (D): -1.531 -0.546 2.626 0.623 1.376 -0.600 RESID 122 (F): 0.131 -0.091 1.901 1.431 0.880 0.000 RESID 123 (H): -3.046 -0.269 0.659 1.790 2.268 -1.115 RESID 124 (S): -6.236 -0.668 5.149 2.248 -0.835 -0.092 RESID 125 (C): -4.931 0.305 6.716 -0.295 -2.082 0.638 RESID 126 (H): 5.097 0.046 3.739 -1.465 1.308 0.819 RESID 127 (V): 2.815 -0.070 1.999 2.204 -2.402 0.693 RESID 128 (M): 3.325 -0.443 0.786 0.359 0.610 -0.318 RESID 129 (D): 2.171 0.273 0.091 -0.241 1.829 0.896 RESID 130 (G): 5.286 ----- 12.252 0.207 ----- 0.301 RESID 131 (H): -5.055 -0.098 2.722 0.920 1.189 -1.829 RESID 132 (W): -0.018 -0.041 2.776 0.811 1.546 -0.323 RESID 133 (L): -0.893 -0.076 0.347 -0.683 2.833 0.235 RESID 134 (V): 0.959 0.017 2.963 -0.140 -0.610 -0.191 RESID 135 (Y): -2.842 0.627 -3.619 -0.692 -0.633 -0.499 RESID 136 (E): -3.261 -0.221 -0.700 0.852 2.395 0.940 RESID 137 (Q): -4.624 0.185 ----- 0.176 -2.339 -0.247 RESID 138 (P): ----- -0.031 -0.373 -0.860 0.716 ----- RESID 139 (N): -2.703 -0.650 3.939 -0.007 -0.240 1.486 RESID 140 (Y): 3.932 -0.435 1.968 -3.295 -0.787 0.262 RESID 141 (T): -5.058 -0.083 5.094 -1.284 0.406 -1.608 RESID 142 (G): -2.245 ----- 3.979 -0.496 ----- -0.002 RESID 143 (R): -1.150 0.105 1.751 1.322 1.114 0.238 RESID 144 (Q): -2.165 0.111 1.765 -1.699 3.231 -0.366 RESID 145 (F): -6.980 -0.156 2.071 -0.772 -0.508 -0.239 RESID 146 (Y): -3.075 0.269 1.984 -0.576 0.134 -0.110 RESID 147 (L): -26.848 -0.045 2.654 0.921 1.548 0.151 RESID 148 (R): -3.184 -0.392 ----- -0.044 -0.563 -1.668 RESID 149 (P): ----- -0.136 -1.820 1.434 -0.324 ----- RESID 150 (G): 2.987 ----- 7.574 0.158 ----- 1.046 RESID 151 (E): -1.198 -0.450 0.816 0.902 0.224 0.114 RESID 152 (Y): 1.135 -0.255 -0.043 -0.449 -2.377 -0.629 RESID 153 (R): 6.572 -0.664 1.426 4.345 -1.621 -0.367 RESID 154 (S): -1.640 0.689 2.826 0.131 0.409 0.424 RESID 155 (Y): -1.919 -2.093 -2.044 -3.343 0.974 0.315 RESID 156 (N): 4.884 -0.299 -2.088 2.186 1.402 -1.069 RESID 157 (D): -2.567 0.111 -2.846 0.248 0.134 0.059 RESID 158 (W): -3.818 0.428 -0.812 0.537 -0.789 0.230 RESID 159 (G): 0.310 ----- 1.783 0.366 ----- -0.272 RESID 160 (G): 1.077 ----- 5.722 1.777 ----- -0.495 RESID 161 (V): 2.883 -0.075 -0.843 0.534 -1.044 0.275 RESID 162 (T): 2.117 -0.457 5.178 -0.599 0.858 0.409 RESID 163 (S): -1.966 -0.773 3.964 0.711 -0.746 -1.053 RESID 164 (R): -1.460 -0.243 -0.439 0.460 1.608 -0.030 RESID 165 (M): 0.702 -0.313 1.437 0.793 3.341 -0.341 RESID 166 (G): -1.921 ----- 4.269 1.006 ----- 0.367 RESID 167 (S): -2.865 -1.113 6.435 2.390 -0.688 0.276 RESID 168 (I): -2.802 0.423 3.892 0.277 0.918 -0.205 RESID 169 (R): 0.037 0.163 3.449 -0.074 0.391 0.547 RESID 170 (R): -4.064 -0.493 -0.857 1.124 0.808 0.005 RESID 171 (I): -4.413 0.135 1.184 0.005 -1.599 0.220 RESID 172 (T): -6.712 0.455 4.324 -1.487 2.067 -0.876 RESID 173 (D): -3.540 -0.369 1.345 2.584 1.098 0.377 DATA CS_STAT_INFO N RMS: 6.380 ppm Count: 161 Average Difference: 0.820 +/- 6.347 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 183 Average Difference: 0.030 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 3.436 ppm Count: 160 Average Difference: -1.918 +/- 2.859 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 170 Average Difference: -0.372 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 154 Average Difference: -0.273 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 162 Average Difference: 0.012 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 172.575 10.207 RESID 2 (G): CA 43.547 43.547 45.601 -2.054 RESID 3 (K): N 120.153 120.153 120.814 -0.661 RESID 3 (K): HA 5.015 5.015 4.610 0.405 RESID 3 (K): C 179.140 179.140 173.693 5.447 RESID 3 (K): CA 57.310 57.310 56.046 1.264 RESID 3 (K): CB 35.698 35.698 37.107 -1.409 RESID 3 (K): H 8.398 8.398 8.220 0.178 RESID 4 (I): N 129.769 129.769 122.622 7.147 RESID 4 (I): HA 4.606 4.606 4.844 -0.238 RESID 4 (I): C 180.618 180.618 173.124 7.494 RESID 4 (I): CA 58.400 58.400 58.943 -0.543 RESID 4 (I): CB 41.019 41.019 41.526 -0.506 RESID 4 (I): H 8.871 8.871 8.491 0.380 RESID 5 (I): N 125.103 125.103 127.520 -2.417 RESID 5 (I): HA 4.508 4.508 4.925 -0.417 RESID 5 (I): C 177.516 177.516 175.047 2.469 RESID 5 (I): CA 60.829 60.829 59.579 1.250 RESID 5 (I): CB 40.417 40.417 40.245 0.172 RESID 5 (I): H 8.788 8.788 8.887 -0.099 RESID 6 (F): N 125.558 125.558 125.595 -0.037 RESID 6 (F): HA 4.623 4.623 4.713 -0.090 RESID 6 (F): C 176.512 176.512 175.263 1.249 RESID 6 (F): CA 57.219 57.219 57.468 -0.249 RESID 6 (F): CB 41.483 41.483 41.199 0.284 RESID 6 (F): H 8.540 8.540 9.119 -0.579 RESID 7 (Y): N 120.647 120.647 117.824 2.823 RESID 7 (Y): HA 5.171 5.171 4.943 0.228 RESID 7 (Y): C 173.898 173.898 174.923 -1.025 RESID 7 (Y): CA 57.446 57.446 57.961 -0.515 RESID 7 (Y): CB 39.310 39.310 42.447 -3.138 RESID 7 (Y): H 8.889 8.889 9.098 -0.209 RESID 8 (E): N 122.007 122.007 122.928 -0.921 RESID 8 (E): HA 4.181 4.181 4.214 -0.033 RESID 8 (E): C 174.881 174.881 176.967 -2.086 RESID 8 (E): CA 60.066 60.066 58.241 1.825 RESID 8 (E): CB 32.052 32.052 30.620 1.432 RESID 8 (E): H 8.756 8.756 8.644 0.112 RESID 9 (D): N 114.203 114.203 120.593 -6.390 RESID 9 (D): HA 5.222 5.222 4.607 0.615 RESID 9 (D): CA 52.366 52.366 54.500 -2.134 RESID 9 (D): CB 43.436 43.436 41.273 2.163 RESID 9 (D): H 7.977 7.977 7.925 0.052 RESID 11 (N): HA 3.119 3.119 4.278 -1.159 RESID 11 (N): CA 56.660 56.660 54.861 1.800 RESID 11 (N): CB 35.050 35.050 38.224 -3.174 RESID 13 (G): C 178.281 178.281 173.843 4.438 RESID 13 (G): CA 44.446 44.446 44.461 -0.014 RESID 14 (G): N 105.348 105.348 108.738 -3.390 RESID 14 (G): C 176.463 176.463 173.974 2.489 RESID 14 (G): CA 45.111 45.111 45.000 0.111 RESID 14 (G): H 8.261 8.261 7.963 0.298 RESID 15 (R): N 119.637 119.637 124.827 -5.190 RESID 15 (R): HA 4.211 4.211 4.429 -0.218 RESID 15 (R): C 176.574 176.574 176.001 0.573 RESID 15 (R): CA 57.332 57.332 56.202 1.130 RESID 15 (R): CB 31.412 31.412 30.875 0.537 RESID 15 (R): H 8.579 8.579 8.298 0.281 RESID 16 (Y): N 114.846 114.846 123.821 -8.975 RESID 16 (Y): HA 5.858 5.858 4.905 0.953 RESID 16 (Y): C 176.510 176.510 174.427 2.083 RESID 16 (Y): CA 54.613 54.613 54.768 -0.155 RESID 16 (Y): CB 42.418 42.418 40.294 2.124 RESID 16 (Y): H 7.617 7.617 8.082 -0.465 RESID 17 (H): N 118.443 118.443 121.264 -2.821 RESID 17 (H): HA 4.810 4.810 4.856 -0.046 RESID 17 (H): C 177.970 177.970 173.471 4.499 RESID 17 (H): CA 55.562 55.562 54.909 0.653 RESID 17 (H): CB 33.604 33.604 33.436 0.168 RESID 17 (H): H 8.785 8.785 8.440 0.345 RESID 18 (E): N 126.223 126.223 126.085 0.138 RESID 18 (E): HA 4.838 4.838 4.527 0.311 RESID 18 (E): C 176.504 176.504 175.159 1.345 RESID 18 (E): CA 55.099 55.099 55.303 -0.204 RESID 18 (E): CB 32.122 32.122 29.891 2.231 RESID 18 (E): H 8.529 8.529 8.822 -0.293 RESID 19 (C): N 121.383 121.383 124.408 -3.025 RESID 19 (C): HA 4.657 4.657 4.691 -0.035 RESID 19 (C): C 178.018 178.018 174.239 3.779 RESID 19 (C): CA 58.777 58.777 57.837 0.940 RESID 19 (C): CB 29.812 29.812 31.085 -1.273 RESID 19 (C): H 9.163 9.163 8.959 0.204 RESID 20 (M): N 126.877 126.877 119.562 7.315 RESID 20 (M): HA 5.295 5.295 4.878 0.417 RESID 20 (M): C 176.776 176.776 174.787 1.989 RESID 20 (M): CA 55.260 55.260 55.705 -0.445 RESID 20 (M): CB 33.370 33.370 33.312 0.058 RESID 20 (M): H 8.995 8.995 8.736 0.259 RESID 21 (S): N 179.042 179.042 114.704 64.338 RESID 21 (S): HA 4.658 4.658 4.770 -0.112 RESID 21 (S): C 179.042 179.042 172.978 6.064 RESID 21 (S): CA 57.586 57.586 57.739 -0.153 RESID 21 (S): CB 65.782 65.782 64.950 0.832 RESID 21 (S): H 7.990 7.990 7.577 0.413 RESID 22 (D): N 117.203 117.203 123.362 -6.159 RESID 22 (D): HA 4.951 4.951 4.473 0.478 RESID 22 (D): C 173.564 173.564 175.293 -1.729 RESID 22 (D): CA 55.471 55.471 55.494 -0.023 RESID 22 (D): CB 41.819 41.819 40.904 0.915 RESID 22 (D): H 8.317 8.317 8.539 -0.222 RESID 23 (C): N 121.308 121.308 120.881 0.427 RESID 23 (C): HA 4.791 4.791 4.795 -0.004 RESID 23 (C): C 177.265 177.265 173.939 3.326 RESID 23 (C): CA 59.963 59.963 57.718 2.245 RESID 23 (C): CB 29.412 29.412 30.331 -0.919 RESID 23 (C): H 9.410 9.410 8.853 0.557 RESID 24 (A): N 131.693 131.693 130.291 1.402 RESID 24 (A): HA 3.522 3.522 4.140 -0.618 RESID 24 (A): C 175.455 175.455 175.617 -0.162 RESID 24 (A): CA 54.614 54.614 51.941 2.673 RESID 24 (A): CB 19.175 19.175 18.898 0.277 RESID 24 (A): H 9.210 9.210 8.807 0.403 RESID 25 (D): N 113.873 113.873 118.831 -4.958 RESID 25 (D): HA 4.895 4.895 4.816 0.079 RESID 25 (D): C 174.970 174.970 174.425 0.545 RESID 25 (D): CA 53.920 53.920 53.912 0.008 RESID 25 (D): CB 40.564 40.564 41.580 -1.016 RESID 25 (D): H 7.524 7.524 7.481 0.043 RESID 26 (L): N 127.166 127.166 123.174 3.992 RESID 26 (L): HA 3.999 3.999 4.284 -0.285 RESID 26 (L): C 173.727 173.727 177.370 -3.643 RESID 26 (L): CA 56.151 56.151 54.706 1.445 RESID 26 (L): CB 42.359 42.359 42.807 -0.448 RESID 26 (L): H 8.495 8.495 8.452 0.043 RESID 27 (H): N 118.732 118.732 120.331 -1.599 RESID 27 (H): HA 4.537 4.537 4.412 0.125 RESID 27 (H): C 175.667 175.667 175.968 -0.301 RESID 27 (H): CA 57.793 57.793 59.371 -1.578 RESID 27 (H): CB 28.038 28.038 29.451 -1.413 RESID 27 (H): H 8.446 8.446 8.181 0.265 RESID 28 (S): N 112.598 112.598 113.226 -0.628 RESID 28 (S): HA 3.792 3.792 4.154 -0.362 RESID 28 (S): C 177.551 177.551 176.093 1.458 RESID 28 (S): CA 60.406 60.406 61.110 -0.704 RESID 28 (S): CB 62.814 62.814 62.828 -0.014 RESID 28 (S): H 7.237 7.237 8.222 -0.985 RESID 29 (Y): N 118.301 118.301 119.283 -0.982 RESID 29 (Y): HA 4.302 4.302 4.110 0.192 RESID 29 (Y): C 176.283 176.283 175.562 0.721 RESID 29 (Y): CA 58.668 58.668 61.010 -2.342 RESID 29 (Y): CB 39.471 39.471 39.108 0.363 RESID 29 (Y): H 7.224 7.224 7.782 -0.558 RESID 30 (F): N 112.713 112.713 109.660 3.053 RESID 30 (F): HA 4.682 4.682 4.732 -0.050 RESID 30 (F): C 177.785 177.785 174.661 3.124 RESID 30 (F): CA 55.924 55.924 55.469 0.455 RESID 30 (F): CB 39.744 39.744 40.231 -0.487 RESID 30 (F): H 7.173 7.173 7.489 -0.316 RESID 31 (N): N 115.959 115.959 120.076 -4.117 RESID 31 (N): HA 4.710 4.710 4.217 0.493 RESID 31 (N): C 176.537 176.537 174.077 2.460 RESID 31 (N): CA 53.551 53.551 53.248 0.303 RESID 31 (N): CB 40.056 40.056 38.807 1.249 RESID 31 (N): H 8.918 8.918 8.783 0.135 RESID 32 (R): N 117.693 117.693 115.183 2.510 RESID 32 (R): HA 4.627 4.627 4.572 0.055 RESID 32 (R): C 178.177 178.177 173.393 4.784 RESID 32 (R): CA 55.156 55.156 55.190 -0.034 RESID 32 (R): CB 33.091 33.091 32.538 0.553 RESID 32 (R): H 7.893 7.893 7.736 0.157 RESID 33 (C): N 119.494 119.494 121.681 -2.187 RESID 33 (C): HA 4.952 4.952 4.667 0.285 RESID 33 (C): C 176.223 176.223 173.624 2.599 RESID 33 (C): CA 58.307 58.307 58.355 -0.048 RESID 33 (C): CB 28.751 28.751 29.492 -0.741 RESID 33 (C): H 8.161 8.161 8.690 -0.529 RESID 34 (H): N 126.786 126.786 124.327 2.459 RESID 34 (H): HA 5.022 5.022 4.472 0.550 RESID 34 (H): C 176.224 176.224 174.574 1.650 RESID 34 (H): CA 56.698 56.698 57.066 -0.368 RESID 34 (H): CB 33.309 33.309 31.043 2.266 RESID 34 (H): H 8.325 8.325 8.443 -0.118 RESID 35 (S): N 113.132 113.132 114.178 -1.046 RESID 35 (S): HA 5.264 5.264 5.106 0.158 RESID 35 (S): C 179.093 179.093 172.184 6.909 RESID 35 (S): CA 59.951 59.951 57.492 2.459 RESID 35 (S): CB 65.754 65.754 65.438 0.316 RESID 35 (S): H 8.489 8.489 8.065 0.424 RESID 36 (I): N 119.607 119.607 123.626 -4.019 RESID 36 (I): HA 5.369 5.369 4.946 0.423 RESID 36 (I): C 176.313 176.313 172.847 3.466 RESID 36 (I): CA 60.494 60.494 60.047 0.447 RESID 36 (I): CB 45.770 45.770 42.292 3.478 RESID 36 (I): H 8.579 8.579 8.854 -0.275 RESID 37 (R): N 126.328 126.328 126.927 -0.599 RESID 37 (R): HA 4.959 4.959 4.878 0.081 RESID 37 (R): C 176.785 176.785 173.729 3.056 RESID 37 (R): CA 56.114 56.114 55.139 0.975 RESID 37 (R): CB 34.334 34.334 34.780 -0.446 RESID 37 (R): H 9.342 9.342 8.975 0.367 RESID 38 (V): N 125.466 125.466 126.586 -1.120 RESID 38 (V): HA 4.324 4.324 4.569 -0.245 RESID 38 (V): C 175.196 175.196 175.716 -0.520 RESID 38 (V): CA 62.436 62.436 61.261 1.175 RESID 38 (V): CB 31.674 31.674 32.050 -0.376 RESID 38 (V): H 9.122 9.122 9.171 -0.049 RESID 39 (E): N 128.582 128.582 128.570 0.012 RESID 39 (E): HA 4.084 4.084 4.106 -0.022 RESID 39 (E): C 175.200 175.200 175.540 -0.340 RESID 39 (E): CA 58.498 58.498 58.437 0.062 RESID 39 (E): CB 31.830 31.830 30.871 0.959 RESID 39 (E): H 8.258 8.258 8.676 -0.418 RESID 40 (S): N 108.412 108.412 109.115 -0.703 RESID 40 (S): HA 4.343 4.343 4.571 -0.228 RESID 40 (S): C 178.000 178.000 173.566 4.434 RESID 40 (S): CA 57.623 57.623 58.028 -0.404 RESID 40 (S): CB 64.539 64.539 65.748 -1.209 RESID 40 (S): H 7.753 7.753 7.499 0.254 RESID 41 (G): N 109.451 109.451 111.487 -2.036 RESID 41 (G): C 179.855 179.855 172.847 7.008 RESID 41 (G): CA 44.884 44.884 45.224 -0.340 RESID 41 (G): H 8.714 8.714 8.741 -0.027 RESID 42 (C): N 112.295 112.295 119.821 -7.526 RESID 42 (C): HA 4.934 4.934 5.341 -0.407 RESID 42 (C): C 178.663 178.663 172.978 5.685 RESID 42 (C): CA 56.877 56.877 58.619 -1.742 RESID 42 (C): CB 31.679 31.679 31.626 0.053 RESID 42 (C): H 7.794 7.794 8.374 -0.580 RESID 43 (F): N 118.841 118.841 119.681 -0.840 RESID 43 (F): HA 5.124 5.124 4.674 0.450 RESID 43 (F): C 178.045 178.045 173.146 4.899 RESID 43 (F): CA 56.490 56.490 57.900 -1.410 RESID 43 (F): CB 44.957 44.957 44.294 0.663 RESID 43 (F): H 8.509 8.509 8.754 -0.245 RESID 44 (M): N 119.494 119.494 124.939 -5.445 RESID 44 (M): HA 5.442 5.442 4.899 0.543 RESID 44 (M): C 174.336 174.336 174.360 -0.024 RESID 44 (M): CA 52.992 52.992 53.505 -0.513 RESID 44 (M): CB 33.835 33.835 34.218 -0.383 RESID 44 (M): H 9.110 9.110 8.912 0.198 RESID 45 (V): N 117.666 117.666 124.030 -6.364 RESID 45 (V): HA 5.387 5.387 5.095 0.292 RESID 45 (V): C 177.844 177.844 174.100 3.744 RESID 45 (V): CA 59.633 59.633 60.041 -0.409 RESID 45 (V): CB 34.280 34.280 33.459 0.821 RESID 45 (V): H 9.345 9.345 8.855 0.489 RESID 46 (Y): N 117.876 117.876 124.043 -6.167 RESID 46 (Y): HA 6.005 6.005 5.170 0.835 RESID 46 (Y): C 173.152 173.152 175.392 -2.240 RESID 46 (Y): CA 56.683 56.683 57.299 -0.616 RESID 46 (Y): CB 41.025 41.025 42.091 -1.066 RESID 46 (Y): H 8.145 8.145 9.649 -1.504 RESID 47 (D): N 119.783 119.783 123.009 -3.226 RESID 47 (D): HA 4.885 4.885 4.683 0.202 RESID 47 (D): C 176.040 176.040 175.925 0.115 RESID 47 (D): CA 53.826 53.826 55.059 -1.234 RESID 47 (D): CB 41.067 41.067 41.630 -0.563 RESID 47 (D): H 8.690 8.690 8.604 0.086 RESID 48 (R): N 116.008 116.008 116.785 -0.777 RESID 48 (R): HA 4.738 4.738 4.693 0.045 RESID 48 (R): C 175.495 175.495 175.149 0.346 RESID 48 (R): CA 54.345 54.345 54.277 0.068 RESID 48 (R): CB 34.662 34.662 34.261 0.401 RESID 48 (R): H 7.627 7.627 8.123 -0.496 RESID 49 (T): N 110.526 110.526 112.487 -1.961 RESID 49 (T): HA 3.790 3.790 4.139 -0.349 RESID 49 (T): C 176.951 176.951 174.727 2.224 RESID 49 (T): CA 62.112 62.112 62.122 -0.010 RESID 49 (T): CB 70.189 70.189 69.435 0.754 RESID 49 (T): H 8.173 8.173 8.158 0.015 RESID 50 (N): N 112.515 112.515 119.365 -6.850 RESID 50 (N): HA 3.249 3.249 3.420 -0.171 RESID 50 (N): C 178.172 178.172 173.520 4.652 RESID 50 (N): CA 54.377 54.377 53.449 0.928 RESID 50 (N): CB 36.907 36.907 37.388 -0.481 RESID 50 (N): H 9.654 9.654 8.138 1.516 RESID 51 (F): N 110.557 110.557 109.906 0.651 RESID 51 (F): HA 2.650 2.650 2.761 -0.111 RESID 51 (F): C 176.292 176.292 173.690 2.602 RESID 51 (F): CA 55.668 55.668 58.127 -2.459 RESID 51 (F): CB 35.932 35.932 35.234 0.698 RESID 51 (F): H 7.568 7.568 7.819 -0.251 RESID 52 (M): N 117.547 117.547 117.203 0.344 RESID 52 (M): HA 4.859 4.859 5.010 -0.151 RESID 52 (M): C 177.399 177.399 174.966 2.433 RESID 52 (M): CA 53.946 53.946 54.765 -0.819 RESID 52 (M): CB 35.335 35.335 37.564 -2.229 RESID 52 (M): H 6.355 6.355 7.408 -1.053 RESID 53 (G): N 103.445 103.445 106.493 -3.048 RESID 53 (G): C 175.327 175.327 173.962 1.365 RESID 53 (G): CA 44.583 44.583 44.608 -0.025 RESID 53 (G): H 8.256 8.256 8.505 -0.249 RESID 54 (R): N 124.195 124.195 123.452 0.743 RESID 54 (R): HA 4.162 4.162 3.975 0.187 RESID 54 (R): C 177.235 177.235 175.978 1.257 RESID 54 (R): CA 57.200 57.200 57.163 0.037 RESID 54 (R): CB 31.215 31.215 30.124 1.091 RESID 54 (R): H 9.034 9.034 8.513 0.521 RESID 55 (Q): N 118.867 118.867 123.535 -4.668 RESID 55 (Q): HA 5.019 5.019 4.559 0.460 RESID 55 (Q): C 176.166 176.166 174.895 1.271 RESID 55 (Q): CA 53.114 53.114 54.886 -1.772 RESID 55 (Q): CB 31.471 31.471 29.940 1.531 RESID 55 (Q): H 7.657 7.657 8.332 -0.675 RESID 56 (Y): N 117.323 117.323 122.198 -4.875 RESID 56 (Y): HA 4.450 4.450 4.783 -0.333 RESID 56 (Y): C 177.276 177.276 174.301 2.975 RESID 56 (Y): CA 57.213 57.213 56.830 0.384 RESID 56 (Y): CB 41.560 41.560 42.588 -1.028 RESID 56 (Y): H 8.704 8.704 8.909 -0.205 RESID 57 (F): N 125.557 125.557 121.966 3.591 RESID 57 (F): HA 5.217 5.217 5.173 0.044 RESID 57 (F): C 176.412 176.412 174.245 2.167 RESID 57 (F): CA 58.371 58.371 55.844 2.527 RESID 57 (F): CB 40.989 40.989 39.494 1.495 RESID 57 (F): H 8.600 8.600 8.711 -0.111 RESID 58 (L): N 129.141 129.141 127.256 1.885 RESID 58 (L): HA 4.355 4.355 4.392 -0.037 RESID 58 (L): C 177.356 177.356 176.290 1.066 RESID 58 (L): CA 53.850 53.850 53.476 0.374 RESID 58 (L): CB 44.886 44.886 42.863 2.023 RESID 58 (L): H 8.969 8.969 8.642 0.327 RESID 59 (R): N 118.569 118.569 123.481 -4.912 RESID 59 (R): HA 4.563 4.563 4.614 -0.051 RESID 59 (R): C 175.341 175.341 176.187 -0.846 RESID 59 (R): CA 53.734 53.734 54.745 -1.011 RESID 59 (R): CB 32.396 32.396 31.685 0.711 RESID 59 (R): H 7.107 7.107 8.654 -1.547 RESID 60 (R): N 121.635 121.635 122.913 -1.278 RESID 60 (R): HA 3.965 3.965 3.923 0.042 RESID 60 (R): C 175.525 175.525 175.561 -0.036 RESID 60 (R): CA 57.954 57.954 57.871 0.083 RESID 60 (R): CB 30.890 30.890 29.657 1.233 RESID 60 (R): H 8.258 8.258 8.042 0.216 RESID 61 (G): N 112.955 112.955 114.352 -1.397 RESID 61 (G): C 180.518 180.518 171.722 8.796 RESID 61 (G): CA 44.678 44.678 44.809 -0.131 RESID 61 (G): H 8.706 8.706 8.195 0.511 RESID 62 (E): N 117.563 117.563 120.389 -2.826 RESID 62 (E): HA 4.549 4.549 4.561 -0.012 RESID 62 (E): C 176.249 176.249 175.146 1.103 RESID 62 (E): CA 55.813 55.813 55.372 0.441 RESID 62 (E): CB 32.844 32.844 31.646 1.198 RESID 62 (E): H 8.161 8.161 8.437 -0.276 RESID 63 (Y): N 119.057 119.057 125.314 -6.257 RESID 63 (Y): HA 5.176 5.176 4.957 0.219 RESID 63 (Y): CA 55.273 55.273 56.030 -0.757 RESID 63 (Y): CB 38.048 38.048 38.969 -0.921 RESID 63 (Y): H 8.827 8.827 8.696 0.131 RESID 64 (P): HA 3.684 3.684 3.824 -0.140 RESID 64 (P): CA 64.970 64.970 64.089 0.881 RESID 64 (P): CB 32.135 32.135 31.918 0.217 RESID 65 (D): N 118.810 118.810 113.441 5.369 RESID 65 (D): HA 5.047 5.047 5.095 -0.048 RESID 65 (D): C 174.175 174.175 174.392 -0.217 RESID 65 (D): CA 53.574 53.574 53.169 0.405 RESID 65 (D): CB 39.805 39.805 43.189 -3.384 RESID 65 (D): H 8.600 8.600 7.589 1.011 RESID 66 (Y): N 119.662 119.662 117.427 2.235 RESID 66 (Y): HA 4.401 4.401 4.874 -0.473 RESID 66 (Y): C 175.431 175.431 174.337 1.094 RESID 66 (Y): CA 60.973 60.973 56.775 4.198 RESID 66 (Y): CB 38.024 38.024 38.925 -0.901 RESID 66 (Y): H 6.530 6.530 7.997 -1.467 RESID 67 (M): N 121.502 121.502 118.858 2.644 RESID 67 (M): HA 3.626 3.626 4.382 -0.756 RESID 67 (M): C 172.742 172.742 176.979 -4.237 RESID 67 (M): CA 59.998 59.998 57.598 2.400 RESID 67 (M): CB 32.064 32.064 34.235 -2.171 RESID 67 (M): H 8.299 8.299 7.611 0.688 RESID 68 (R): N 116.824 116.824 116.299 0.525 RESID 68 (R): HA 4.155 4.155 4.335 -0.180 RESID 68 (R): C 171.982 171.982 177.384 -5.402 RESID 68 (R): CA 58.600 58.600 58.234 0.366 RESID 68 (R): CB 31.056 31.056 30.724 0.333 RESID 68 (R): H 6.919 6.919 8.360 -1.441 RESID 69 (T): N 111.292 111.292 109.838 1.454 RESID 69 (T): HA 4.101 4.101 4.190 -0.089 RESID 69 (T): C 174.584 174.584 174.886 -0.302 RESID 69 (T): CA 65.512 65.512 64.045 1.467 RESID 69 (T): CB 68.821 68.821 68.936 -0.115 RESID 69 (T): H 8.020 8.020 8.225 -0.205 RESID 70 (M): N 117.481 117.481 118.785 -1.304 RESID 70 (M): HA 4.496 4.496 4.469 0.027 RESID 70 (M): C 175.015 175.015 176.126 -1.111 RESID 70 (M): CA 56.029 56.029 55.659 0.370 RESID 70 (M): CB 33.013 33.013 34.917 -1.904 RESID 70 (M): H 8.315 8.315 7.398 0.917 RESID 71 (G): N 108.537 108.537 108.768 -0.231 RESID 71 (G): C 176.534 176.534 173.394 3.140 RESID 71 (G): CA 47.209 47.209 45.279 1.930 RESID 71 (G): H 7.352 7.352 7.784 -0.431 RESID 72 (M): N 118.363 118.363 118.095 0.268 RESID 72 (M): HA 4.375 4.375 4.779 -0.404 RESID 72 (M): C 176.034 176.034 174.258 1.776 RESID 72 (M): CA 55.884 55.884 54.387 1.497 RESID 72 (M): CB 35.756 35.756 36.092 -0.335 RESID 72 (M): H 7.888 7.888 7.712 0.176 RESID 73 (N): N 119.052 119.052 118.802 0.250 RESID 73 (N): HA 4.721 4.721 4.889 -0.168 RESID 73 (N): C 177.307 177.307 173.526 3.781 RESID 73 (N): CA 53.866 53.866 53.111 0.756 RESID 73 (N): CB 39.872 39.872 39.351 0.521 RESID 73 (N): H 8.956 8.956 8.611 0.345 RESID 74 (D): N 118.536 118.536 117.298 1.238 RESID 74 (D): HA 4.876 4.876 4.610 0.266 RESID 74 (D): C 177.595 177.595 174.198 3.397 RESID 74 (D): CA 52.546 52.546 53.970 -1.424 RESID 74 (D): CB 44.043 44.043 41.738 2.305 RESID 74 (D): H 7.831 7.831 7.752 0.079 RESID 75 (C): N 116.378 116.378 116.884 -0.506 RESID 75 (C): HA 4.661 4.661 4.944 -0.283 RESID 75 (C): C 177.301 177.301 175.116 2.185 RESID 75 (C): CA 58.072 58.072 56.861 1.211 RESID 75 (C): CB 29.613 29.613 30.078 -0.465 RESID 75 (C): H 8.527 8.527 8.642 -0.115 RESID 76 (V): N 116.516 116.516 118.886 -2.370 RESID 76 (V): HA 3.910 3.910 4.178 -0.268 RESID 76 (V): C 175.906 175.906 175.956 -0.050 RESID 76 (V): CA 63.823 63.823 63.069 0.755 RESID 76 (V): CB 32.705 32.705 32.028 0.677 RESID 76 (V): H 7.296 7.296 8.114 -0.818 RESID 77 (R): N 120.435 120.435 123.821 -3.386 RESID 77 (R): HA 4.380 4.380 4.375 0.005 RESID 77 (R): C 175.519 175.519 176.003 -0.484 RESID 77 (R): CA 55.408 55.408 57.036 -1.628 RESID 77 (R): CB 34.212 34.212 32.738 1.474 RESID 77 (R): H 8.923 8.923 9.111 -0.188 RESID 78 (S): N 110.315 110.315 110.907 -0.592 RESID 78 (S): HA 4.533 4.533 5.371 -0.838 RESID 78 (S): C 177.603 177.603 172.616 4.987 RESID 78 (S): CA 59.512 59.512 57.119 2.393 RESID 78 (S): CB 65.883 65.883 66.713 -0.830 RESID 78 (S): H 8.100 8.100 8.105 -0.005 RESID 79 (C): N 112.901 112.901 116.632 -3.731 RESID 79 (C): HA 6.317 6.317 5.943 0.374 RESID 79 (C): C 179.601 179.601 172.838 6.763 RESID 79 (C): CA 56.479 56.479 57.004 -0.525 RESID 79 (C): CB 32.350 32.350 32.500 -0.150 RESID 79 (C): H 9.438 9.438 9.447 -0.009 RESID 80 (R): N 122.877 122.877 119.279 3.598 RESID 80 (R): HA 5.027 5.027 4.746 0.281 RESID 80 (R): C 176.888 176.888 174.643 2.245 RESID 80 (R): CA 54.686 54.686 54.858 -0.171 RESID 80 (R): CB 34.686 34.686 35.088 -0.402 RESID 80 (R): H 10.005 10.005 9.286 0.719 RESID 81 (M): N 125.699 125.699 119.659 6.040 RESID 81 (M): HA 3.494 3.494 3.696 -0.202 RESID 81 (M): C 176.369 176.369 175.249 1.120 RESID 81 (M): CA 55.587 55.587 54.974 0.613 RESID 81 (M): CB 34.241 34.241 33.827 0.414 RESID 81 (M): H 9.198 9.198 8.252 0.946 RESID 82 (I): N 131.119 131.119 121.458 9.661 RESID 82 (I): HA 4.034 4.034 4.396 -0.362 RESID 82 (I): CA 58.850 58.850 58.636 0.214 RESID 82 (I): CB 38.193 38.193 37.383 0.810 RESID 82 (I): H 7.744 7.744 8.156 -0.412 RESID 83 (P): HA 4.201 4.201 4.411 -0.210 RESID 83 (P): C 176.434 176.434 177.458 -1.024 RESID 83 (P): CA 62.426 62.426 63.097 -0.671 RESID 83 (P): CB 32.394 32.394 32.291 0.103 RESID 84 (L): N 120.509 120.509 119.249 1.260 RESID 84 (L): HA 4.240 4.240 4.842 -0.602 RESID 84 (L): C 174.899 174.899 176.331 -1.432 RESID 84 (L): CA 54.527 54.527 54.201 0.326 RESID 84 (L): CB 41.560 41.560 40.308 1.252 RESID 84 (L): H 7.873 7.873 8.758 -0.885 RESID 85 (H): N 125.245 125.245 122.823 2.422 RESID 85 (H): HA 4.584 4.584 4.883 -0.299 RESID 85 (H): CA 56.167 56.167 55.505 0.662 RESID 85 (H): CB 32.644 32.644 30.443 2.201 RESID 85 (H): H 8.600 8.600 7.801 0.799 RESID 86 (H): HA 4.761 4.761 4.550 0.211 RESID 86 (H): C 177.250 177.250 173.545 3.705 RESID 86 (H): CA 54.709 54.709 54.142 0.567 RESID 86 (H): CB 29.670 29.670 30.821 -1.151 RESID 86 (H): H 8.500 8.500 7.938 0.562 RESID 87 (G): N 107.909 107.909 112.936 -5.027 RESID 87 (G): C 178.627 178.627 173.929 4.698 RESID 87 (G): CA 44.861 44.861 45.642 -0.781 RESID 87 (G): H 6.662 6.662 8.320 -1.658 RESID 88 (S): N 116.742 116.742 113.960 2.782 RESID 88 (S): HA 4.528 4.528 4.589 -0.061 RESID 88 (S): C 178.527 178.527 172.795 5.732 RESID 88 (S): CA 58.279 58.279 57.193 1.086 RESID 88 (S): CB 64.360 64.360 65.677 -1.317 RESID 88 (S): H 8.235 8.235 7.668 0.567 RESID 89 (F): N 119.985 119.985 120.337 -0.352 RESID 89 (F): HA 4.568 4.568 4.829 -0.261 RESID 89 (F): C 176.551 176.551 175.272 1.279 RESID 89 (F): CA 56.735 56.735 57.990 -1.255 RESID 89 (F): CB 41.321 41.321 40.394 0.927 RESID 89 (F): H 8.478 8.478 8.785 -0.307 RESID 90 (K): N 122.179 122.179 127.202 -5.023 RESID 90 (K): HA 5.156 5.156 4.805 0.351 RESID 90 (K): C 177.501 177.501 173.695 3.806 RESID 90 (K): CA 57.812 57.812 56.295 1.517 RESID 90 (K): CB 35.701 35.701 36.200 -0.499 RESID 90 (K): H 9.130 9.130 8.669 0.461 RESID 91 (M): N 127.037 127.037 125.640 1.397 RESID 91 (M): HA 4.835 4.835 4.848 -0.013 RESID 91 (M): C 179.276 179.276 173.612 5.664 RESID 91 (M): CA 54.527 54.527 53.830 0.697 RESID 91 (M): CB 36.920 36.920 36.557 0.362 RESID 91 (M): H 9.202 9.202 8.879 0.323 RESID 92 (R): N 121.520 121.520 126.960 -5.440 RESID 92 (R): HA 4.868 4.868 4.560 0.308 RESID 92 (R): C 177.432 177.432 174.142 3.290 RESID 92 (R): CA 54.998 54.998 54.922 0.076 RESID 92 (R): CB 34.485 34.485 32.264 2.221 RESID 92 (R): H 8.776 8.776 8.919 -0.143 RESID 93 (L): N 124.749 124.749 126.738 -1.989 RESID 93 (L): HA 4.275 4.275 4.614 -0.340 RESID 93 (L): C 176.662 176.662 174.934 1.728 RESID 93 (L): CA 53.696 53.696 53.679 0.016 RESID 93 (L): CB 44.890 44.890 44.761 0.129 RESID 93 (L): H 8.841 8.841 8.727 0.114 RESID 94 (Y): N 116.673 116.673 119.855 -3.182 RESID 94 (Y): HA 5.424 5.424 4.914 0.510 RESID 94 (Y): C 175.232 175.232 175.507 -0.275 RESID 94 (Y): CA 57.061 57.061 57.119 -0.058 RESID 94 (Y): CB 40.363 40.363 42.178 -1.815 RESID 94 (Y): H 8.161 8.161 8.911 -0.750 RESID 95 (E): N 121.556 121.556 123.249 -1.693 RESID 95 (E): HA 4.034 4.034 4.054 -0.020 RESID 95 (E): C 174.587 174.587 176.277 -1.690 RESID 95 (E): CA 58.960 58.960 58.332 0.628 RESID 95 (E): CB 33.524 33.524 29.995 3.529 RESID 95 (E): H 8.537 8.537 8.354 0.183 RESID 96 (H): N 113.214 113.214 117.019 -3.805 RESID 96 (H): HA 5.306 5.306 4.933 0.373 RESID 96 (H): C 175.830 175.830 175.837 -0.007 RESID 96 (H): CA 53.146 53.146 53.822 -0.675 RESID 96 (H): CB 33.364 33.364 32.602 0.762 RESID 96 (H): H 8.154 8.154 8.212 -0.058 RESID 97 (S): N 115.997 115.997 116.309 -0.312 RESID 97 (S): HA 4.196 4.196 4.620 -0.424 RESID 97 (S): C 177.588 177.588 175.043 2.545 RESID 97 (S): CA 59.180 59.180 60.856 -1.677 RESID 97 (S): CB 63.740 63.740 63.572 0.168 RESID 97 (S): H 8.728 8.728 8.891 -0.163 RESID 98 (D): N 116.560 116.560 120.314 -3.754 RESID 98 (D): HA 3.965 3.965 4.270 -0.305 RESID 98 (D): C 176.991 176.991 175.770 1.221 RESID 98 (D): CA 56.873 56.873 57.075 -0.202 RESID 98 (D): CB 39.514 39.514 39.680 -0.166 RESID 98 (D): H 9.714 9.714 8.808 0.906 RESID 99 (M): N 112.109 112.109 120.872 -8.763 RESID 99 (M): HA 2.689 2.689 3.938 -1.249 RESID 99 (M): C 176.133 176.133 173.635 2.498 RESID 99 (M): CA 56.596 56.596 54.773 1.823 RESID 99 (M): CB 27.203 27.203 34.101 -6.898 RESID 99 (M): H 8.425 8.425 7.818 0.607 RESID 100 (G): N 104.572 104.572 106.483 -1.911 RESID 100 (G): C 177.855 177.855 172.784 5.071 RESID 100 (G): CA 44.345 44.345 44.096 0.249 RESID 100 (G): H 6.670 6.670 7.343 -0.673 RESID 101 (G): N 105.792 105.792 108.754 -2.962 RESID 101 (G): C 177.525 177.525 173.640 3.885 RESID 101 (G): CA 45.106 45.106 44.742 0.364 RESID 101 (G): H 8.446 8.446 8.300 0.146 RESID 102 (R): N 121.688 121.688 124.332 -2.644 RESID 102 (R): HA 3.998 3.998 4.541 -0.543 RESID 102 (R): C 177.803 177.803 175.617 2.186 RESID 102 (R): CA 58.368 58.368 54.395 3.973 RESID 102 (R): CB 31.684 31.684 31.087 0.597 RESID 102 (R): H 8.785 8.785 8.249 0.536 RESID 103 (M): N 122.371 122.371 123.967 -1.596 RESID 103 (M): HA 4.754 4.754 4.670 0.084 RESID 103 (M): C 175.490 175.490 174.697 0.793 RESID 103 (M): CA 53.993 53.993 54.474 -0.481 RESID 103 (M): CB 34.860 34.860 32.900 1.960 RESID 103 (M): H 7.905 7.905 8.557 -0.652 RESID 104 (M): N 127.629 127.629 124.264 3.365 RESID 104 (M): HA 4.318 4.318 4.484 -0.166 RESID 104 (M): C 177.870 177.870 174.398 3.472 RESID 104 (M): CA 54.080 54.080 53.368 0.712 RESID 104 (M): CB 35.315 35.315 35.123 0.192 RESID 104 (M): H 8.796 8.796 8.121 0.675 RESID 105 (E): N 123.753 123.753 123.750 0.003 RESID 105 (E): HA 4.846 4.846 4.830 0.016 RESID 105 (E): C 176.871 176.871 175.069 1.802 RESID 105 (E): CA 55.688 55.688 54.740 0.948 RESID 105 (E): CB 33.515 33.515 31.040 2.475 RESID 105 (E): H 8.467 8.467 8.401 0.066 RESID 106 (L): N 125.076 125.076 126.097 -1.021 RESID 106 (L): HA 4.888 4.888 4.850 0.038 RESID 106 (L): C 175.666 175.666 174.793 0.873 RESID 106 (L): CA 54.900 54.900 54.274 0.626 RESID 106 (L): CB 46.797 46.797 44.789 2.008 RESID 106 (L): H 8.933 8.933 8.960 -0.027 RESID 107 (M): N 120.889 120.889 124.189 -3.300 RESID 107 (M): HA 5.152 5.152 4.986 0.166 RESID 107 (M): C 177.873 177.873 174.454 3.419 RESID 107 (M): CA 55.430 55.430 55.459 -0.029 RESID 107 (M): CB 35.107 35.107 33.370 1.737 RESID 107 (M): H 9.099 9.099 8.999 0.100 RESID 108 (D): N 120.261 120.261 118.878 1.383 RESID 108 (D): HA 4.449 4.449 4.963 -0.514 RESID 108 (D): C 178.998 178.998 174.609 4.389 RESID 108 (D): CA 51.953 51.953 53.190 -1.237 RESID 108 (D): CB 43.335 43.335 43.990 -0.656 RESID 108 (D): H 7.874 7.874 7.934 -0.060 RESID 109 (D): N 115.191 115.191 118.937 -3.746 RESID 109 (D): HA 4.838 4.838 4.596 0.242 RESID 109 (D): C 174.768 174.768 175.706 -0.938 RESID 109 (D): CA 55.106 55.106 53.795 1.311 RESID 109 (D): CB 41.058 41.058 41.131 -0.073 RESID 109 (D): H 8.065 8.065 8.479 -0.414 RESID 110 (C): N 120.716 120.716 122.781 -2.065 RESID 110 (C): HA 5.139 5.139 4.882 0.257 RESID 110 (C): CA 55.817 55.817 56.327 -0.510 RESID 110 (C): CB 29.730 29.730 28.306 1.423 RESID 110 (C): H 9.583 9.583 8.546 1.037 RESID 111 (P): HA 3.971 3.971 4.071 -0.100 RESID 111 (P): CA 64.144 64.144 64.446 -0.302 RESID 111 (P): CB 31.909 31.909 31.921 -0.012 RESID 112 (N): N 116.300 116.300 116.343 -0.043 RESID 112 (N): HA 4.775 4.775 4.790 -0.015 RESID 112 (N): C 175.948 175.948 175.580 0.368 RESID 112 (N): CA 54.121 54.121 51.628 2.493 RESID 112 (N): CB 38.709 38.709 37.907 0.802 RESID 112 (N): H 7.385 7.385 7.881 -0.496 RESID 113 (L): N 129.895 129.895 123.960 5.935 RESID 113 (L): HA 4.157 4.157 4.057 0.100 RESID 113 (L): C 173.709 173.709 177.809 -4.100 RESID 113 (L): CA 58.889 58.889 57.246 1.643 RESID 113 (L): CB 42.451 42.451 41.952 0.499 RESID 113 (L): H 8.154 8.154 8.319 -0.165 RESID 114 (M): N 120.939 120.939 118.856 2.083 RESID 114 (M): HA 4.204 4.204 4.084 0.120 RESID 114 (M): C 171.942 171.942 177.644 -5.702 RESID 114 (M): CA 58.354 58.354 58.712 -0.358 RESID 114 (M): CB 31.118 31.118 32.137 -1.019 RESID 114 (M): H 8.421 8.421 8.055 0.366 RESID 115 (D): N 119.204 119.204 117.783 1.421 RESID 115 (D): HA 4.273 4.273 4.655 -0.382 RESID 115 (D): C 174.228 174.228 177.692 -3.464 RESID 115 (D): CA 56.737 56.737 55.358 1.379 RESID 115 (D): CB 40.621 40.621 40.752 -0.132 RESID 115 (D): H 7.695 7.695 7.669 0.026 RESID 116 (R): N 116.937 116.937 118.669 -1.732 RESID 116 (R): HA 4.058 4.058 3.956 0.102 RESID 116 (R): C 174.084 174.084 177.637 -3.553 RESID 116 (R): CA 57.839 57.839 58.064 -0.225 RESID 116 (R): CB 32.099 32.099 30.330 1.769 RESID 116 (R): H 7.118 7.118 7.321 -0.203 RESID 117 (F): N 113.914 113.914 114.721 -0.807 RESID 117 (F): HA 5.125 5.125 4.704 0.421 RESID 117 (F): C 175.681 175.681 174.935 0.746 RESID 117 (F): CA 57.040 57.040 56.368 0.672 RESID 117 (F): CB 41.881 41.881 38.960 2.921 RESID 117 (F): H 8.641 8.641 7.739 0.902 RESID 118 (N): N 117.137 117.137 115.602 1.535 RESID 118 (N): HA 4.846 4.846 4.521 0.325 RESID 118 (N): C 177.553 177.553 174.697 2.856 RESID 118 (N): CA 55.038 55.038 54.490 0.548 RESID 118 (N): CB 38.049 38.049 36.124 1.925 RESID 118 (N): H 8.478 8.478 8.010 0.468 RESID 119 (M): N 114.316 114.316 118.485 -4.169 RESID 119 (M): HA 4.386 4.386 4.713 -0.327 RESID 119 (M): C 178.321 178.321 173.828 4.493 RESID 119 (M): CA 55.950 55.950 54.778 1.172 RESID 119 (M): CB 37.233 37.233 35.108 2.126 RESID 119 (M): H 7.286 7.286 7.315 -0.029 RESID 120 (S): N 111.310 111.310 115.826 -4.516 RESID 120 (S): HA 4.682 4.682 4.960 -0.278 RESID 120 (S): C 179.047 179.047 172.345 6.702 RESID 120 (S): CA 57.435 57.435 57.784 -0.349 RESID 120 (S): CB 65.594 65.594 64.845 0.749 RESID 120 (S): H 8.361 8.361 8.426 -0.065 RESID 121 (D): N 120.422 120.422 122.251 -1.829 RESID 121 (D): HA 5.082 5.082 5.446 -0.364 RESID 121 (D): C 177.532 177.532 174.922 2.610 RESID 121 (D): CA 53.630 53.630 53.117 0.513 RESID 121 (D): CB 43.513 43.513 41.233 2.280 RESID 121 (D): H 6.829 6.829 7.425 -0.596 RESID 122 (F): N 120.611 120.611 120.756 -0.145 RESID 122 (F): HA 4.695 4.695 4.706 -0.011 RESID 122 (F): C 177.316 177.316 175.022 2.294 RESID 122 (F): CA 57.660 57.660 56.111 1.549 RESID 122 (F): CB 40.871 40.871 40.310 0.561 RESID 122 (F): H 8.376 8.376 8.320 0.056 RESID 123 (H): N 116.193 116.193 119.201 -3.008 RESID 123 (H): HA 4.765 4.765 4.900 -0.135 RESID 123 (H): C 176.431 176.431 175.313 1.118 RESID 123 (H): CA 57.604 57.604 56.119 1.485 RESID 123 (H): CB 33.280 33.280 31.459 1.821 RESID 123 (H): H 7.577 7.577 8.280 -0.703 RESID 124 (S): N 107.332 107.332 113.630 -6.298 RESID 124 (S): HA 4.698 4.698 5.241 -0.543 RESID 124 (S): C 178.179 178.179 172.588 5.591 RESID 124 (S): CA 59.556 59.556 57.856 1.700 RESID 124 (S): CB 65.667 65.667 66.754 -1.087 RESID 124 (S): H 8.256 8.256 8.352 -0.096 RESID 125 (C): N 113.874 113.874 121.159 -7.285 RESID 125 (C): HA 5.551 5.551 5.407 0.144 RESID 125 (C): C 179.655 179.655 172.537 7.118 RESID 125 (C): CA 57.871 57.871 57.867 0.004 RESID 125 (C): CB 30.586 30.586 31.170 -0.584 RESID 125 (C): H 9.561 9.561 8.971 0.590 RESID 126 (H): N 124.829 124.829 122.581 2.248 RESID 126 (H): HA 5.481 5.481 5.300 0.181 RESID 126 (H): C 176.575 176.575 173.214 3.361 RESID 126 (H): CA 53.307 53.307 55.347 -2.040 RESID 126 (H): CB 35.123 35.123 33.939 1.184 RESID 126 (H): H 9.858 9.858 8.931 0.927 RESID 127 (V): N 128.620 128.620 125.269 3.351 RESID 127 (V): HA 3.874 3.874 4.185 -0.311 RESID 127 (V): C 176.660 176.660 174.676 1.984 RESID 127 (V): CA 63.485 63.485 61.446 2.039 RESID 127 (V): CB 30.999 30.999 32.935 -1.936 RESID 127 (V): H 9.408 9.408 8.009 1.399 RESID 128 (M): N 129.466 129.466 126.417 3.049 RESID 128 (M): HA 3.930 3.930 4.511 -0.581 RESID 128 (M): C 176.093 176.093 175.490 0.603 RESID 128 (M): CA 58.109 58.109 57.642 0.467 RESID 128 (M): CB 34.019 34.019 33.607 0.412 RESID 128 (M): H 7.906 7.906 8.541 -0.635 RESID 129 (D): N 116.435 116.435 114.595 1.840 RESID 129 (D): HA 4.832 4.832 4.525 0.307 RESID 129 (D): C 174.959 174.959 174.810 0.149 RESID 129 (D): CA 54.180 54.180 54.128 0.052 RESID 129 (D): CB 45.131 45.131 42.501 2.630 RESID 129 (D): H 8.349 8.349 7.424 0.925 RESID 130 (G): N 113.062 113.062 107.858 5.204 RESID 130 (G): C 183.642 183.642 171.994 11.648 RESID 130 (G): CA 44.472 44.472 44.822 -0.350 RESID 130 (G): H 8.479 8.479 8.172 0.307 RESID 131 (H): N 114.389 114.389 118.347 -3.958 RESID 131 (H): HA 5.002 5.002 4.790 0.212 RESID 131 (H): C 176.470 176.470 173.385 3.085 RESID 131 (H): CA 56.318 56.318 55.421 0.897 RESID 131 (H): CB 34.035 34.035 32.951 1.084 RESID 131 (H): H 6.228 6.228 7.623 -1.395 RESID 132 (W): N 122.333 122.333 120.717 1.616 RESID 132 (W): HA 5.135 5.135 5.095 0.040 RESID 132 (W): C 177.557 177.557 174.630 2.927 RESID 132 (W): CA 56.896 56.896 55.984 0.912 RESID 132 (W): CB 33.795 33.795 32.500 1.295 RESID 132 (W): H 8.838 8.838 8.837 0.001 RESID 133 (L): N 121.883 121.883 122.819 -0.936 RESID 133 (L): HA 5.122 5.122 5.078 0.044 RESID 133 (L): C 176.457 176.457 175.788 0.669 RESID 133 (L): CA 53.536 53.536 54.207 -0.671 RESID 133 (L): CB 46.570 46.570 43.311 3.259 RESID 133 (L): H 9.403 9.403 9.267 0.136 RESID 134 (V): N 123.013 123.013 122.863 0.150 RESID 134 (V): HA 4.559 4.559 4.378 0.181 RESID 134 (V): C 177.780 177.780 174.544 3.236 RESID 134 (V): CA 60.949 60.949 61.102 -0.153 RESID 134 (V): CB 34.089 34.089 34.448 -0.359 RESID 134 (V): H 8.948 8.948 9.059 -0.111 RESID 135 (Y): N 122.405 122.405 125.606 -3.201 RESID 135 (Y): HA 5.540 5.540 4.976 0.564 RESID 135 (Y): C 172.456 172.456 176.046 -3.590 RESID 135 (Y): CA 55.997 55.997 56.791 -0.794 RESID 135 (Y): CB 39.745 39.745 40.678 -0.933 RESID 135 (Y): H 9.068 9.068 9.483 -0.415 RESID 136 (E): N 121.335 121.335 124.151 -2.816 RESID 136 (E): HA 4.103 4.103 4.401 -0.298 RESID 136 (E): C 176.022 176.022 176.693 -0.671 RESID 136 (E): CA 59.896 59.896 58.641 1.255 RESID 136 (E): CB 32.927 32.927 30.582 2.345 RESID 136 (E): H 9.360 9.360 8.472 0.888 RESID 137 (Q): N 111.530 111.530 116.810 -5.280 RESID 137 (Q): HA 4.967 4.967 4.852 0.115 RESID 137 (Q): CA 52.833 52.833 52.827 0.006 RESID 137 (Q): CB 29.142 29.142 30.761 -1.619 RESID 137 (Q): H 7.808 7.808 8.070 -0.262 RESID 138 (P): HA 4.142 4.142 4.219 -0.077 RESID 138 (P): C 176.607 176.607 177.542 -0.935 RESID 138 (P): CA 62.461 62.461 64.006 -1.545 RESID 138 (P): CB 33.193 33.193 32.182 1.011 RESID 139 (N): N 113.240 113.240 116.741 -3.501 RESID 139 (N): HA 3.356 3.356 4.014 -0.658 RESID 139 (N): C 177.996 177.996 173.996 4.000 RESID 139 (N): CA 54.247 54.247 53.895 0.352 RESID 139 (N): CB 36.635 36.635 37.536 -0.901 RESID 139 (N): H 9.683 9.683 8.195 1.488 RESID 140 (Y): N 113.289 113.289 109.685 3.604 RESID 140 (Y): HA 2.760 2.760 3.029 -0.269 RESID 140 (Y): C 176.488 176.488 174.410 2.078 RESID 140 (Y): CA 55.296 55.296 58.909 -3.613 RESID 140 (Y): CB 33.960 33.960 34.902 -0.942 RESID 140 (Y): H 8.000 8.000 7.957 0.043 RESID 141 (T): N 108.766 108.766 114.512 -5.746 RESID 141 (T): HA 4.697 4.697 4.622 0.075 RESID 141 (T): C 178.578 178.578 173.600 4.978 RESID 141 (T): CA 60.128 60.128 61.775 -1.647 RESID 141 (T): CB 72.848 72.848 72.845 0.003 RESID 141 (T): H 6.280 6.280 8.221 -1.941 RESID 142 (G): N 106.121 106.121 108.801 -2.680 RESID 142 (G): C 177.117 177.117 173.171 3.946 RESID 142 (G): CA 44.167 44.167 44.672 -0.505 RESID 142 (G): H 8.285 8.285 8.374 -0.089 RESID 143 (R): N 120.212 120.212 120.613 -0.401 RESID 143 (R): HA 3.936 3.936 3.789 0.147 RESID 143 (R): C 177.580 177.580 176.081 1.499 RESID 143 (R): CA 58.120 58.120 56.704 1.416 RESID 143 (R): CB 31.156 31.156 30.010 1.146 RESID 143 (R): H 8.583 8.583 8.519 0.064 RESID 144 (Q): N 119.516 119.516 123.251 -3.735 RESID 144 (Q): HA 4.891 4.891 4.694 0.197 RESID 144 (Q): C 176.985 176.985 174.668 2.317 RESID 144 (Q): CA 53.322 53.322 54.996 -1.674 RESID 144 (Q): CB 32.645 32.645 30.258 2.387 RESID 144 (Q): H 7.552 7.552 8.005 -0.453 RESID 145 (F): N 114.745 114.745 123.986 -9.241 RESID 145 (F): HA 4.657 4.657 4.784 -0.127 RESID 145 (F): C 176.969 176.969 174.221 2.748 RESID 145 (F): CA 55.906 55.906 56.632 -0.726 RESID 145 (F): CB 42.267 42.267 42.669 -0.402 RESID 145 (F): H 8.696 8.696 9.008 -0.312 RESID 146 (Y): N 124.271 124.271 126.419 -2.148 RESID 146 (Y): HA 5.274 5.274 4.940 0.334 RESID 146 (Y): C 176.212 176.212 174.226 1.986 RESID 146 (Y): CA 55.740 55.740 57.480 -1.740 RESID 146 (Y): CB 38.234 38.234 38.559 -0.325 RESID 146 (Y): H 8.915 8.915 9.016 -0.101 RESID 147 (L): N 103.207 103.207 129.416 -26.209 RESID 147 (L): HA 4.391 4.391 4.529 -0.138 RESID 147 (L): C 178.198 178.198 175.396 2.802 RESID 147 (L): CA 54.969 54.969 53.999 0.970 RESID 147 (L): CB 44.145 44.145 42.678 1.466 RESID 147 (L): H 9.229 9.229 8.803 0.426 RESID 148 (R): N 120.815 120.815 124.477 -3.662 RESID 148 (R): HA 4.579 4.579 4.907 -0.328 RESID 148 (R): CA 52.994 52.994 52.936 0.058 RESID 148 (R): CB 29.256 29.256 30.161 -0.905 RESID 148 (R): H 6.955 6.955 9.073 -2.118 RESID 149 (P): HA 4.186 4.186 4.225 -0.039 RESID 149 (P): C 175.154 175.154 176.532 -1.378 RESID 149 (P): CA 64.855 64.855 63.135 1.720 RESID 149 (P): CB 31.637 31.637 31.992 -0.355 RESID 150 (G): N 111.695 111.695 105.699 5.996 RESID 150 (G): C 179.740 179.740 171.369 8.371 RESID 150 (G): CA 44.613 44.613 44.294 0.319 RESID 150 (G): H 8.965 8.965 7.479 1.486 RESID 151 (E): N 118.822 118.822 119.527 -0.705 RESID 151 (E): HA 4.323 4.323 5.017 -0.694 RESID 151 (E): C 176.078 176.078 174.989 1.089 RESID 151 (E): CA 56.553 56.553 55.068 1.485 RESID 151 (E): CB 31.878 31.878 31.998 -0.120 RESID 151 (E): H 8.403 8.403 8.200 0.203 RESID 152 (Y): N 123.055 123.055 122.172 0.883 RESID 152 (Y): HA 4.740 4.740 4.961 -0.221 RESID 152 (Y): C 176.413 176.413 176.386 0.027 RESID 152 (Y): CA 56.970 56.970 57.441 -0.471 RESID 152 (Y): CB 38.774 38.774 41.626 -2.852 RESID 152 (Y): H 8.859 8.859 9.307 -0.448 RESID 153 (R): N 124.271 124.271 118.270 6.001 RESID 153 (R): HA 4.016 4.016 4.670 -0.654 RESID 153 (R): C 176.727 176.727 175.128 1.599 RESID 153 (R): CA 60.204 60.204 55.596 4.608 RESID 153 (R): CB 30.340 30.340 32.344 -2.004 RESID 153 (R): H 8.882 8.882 9.175 -0.293 RESID 154 (S): N 111.500 111.500 112.941 -1.441 RESID 154 (S): HA 5.194 5.194 4.525 0.669 RESID 154 (S): C 176.379 176.379 173.721 2.658 RESID 154 (S): CA 56.894 56.894 56.444 0.451 RESID 154 (S): CB 66.352 66.352 64.878 1.474 RESID 154 (S): H 8.070 8.070 7.309 0.761 RESID 155 (Y): N 119.386 119.386 118.546 0.840 RESID 155 (Y): HA 1.163 1.163 3.411 -2.248 RESID 155 (Y): C 174.639 174.639 176.260 -1.621 RESID 155 (Y): CA 57.369 57.369 59.137 -1.768 RESID 155 (Y): CB 38.399 38.399 36.928 1.472 RESID 155 (Y): H 7.638 7.638 7.288 0.350 RESID 156 (N): N 119.038 119.038 116.509 2.529 RESID 156 (N): HA 4.120 4.120 4.579 -0.459 RESID 156 (N): C 172.889 172.889 175.481 -2.592 RESID 156 (N): CA 55.596 55.596 53.385 2.211 RESID 156 (N): CB 38.621 38.621 37.956 0.665 RESID 156 (N): H 6.819 6.819 7.387 -0.568 RESID 157 (D): N 118.338 118.338 121.278 -2.940 RESID 157 (D): HA 4.581 4.581 4.487 0.094 RESID 157 (D): C 173.908 173.908 177.381 -3.473 RESID 157 (D): CA 57.382 57.382 57.209 0.173 RESID 157 (D): CB 41.627 41.627 41.217 0.410 RESID 157 (D): H 7.791 7.791 7.670 0.121 RESID 158 (W): N 114.610 114.610 118.772 -4.162 RESID 158 (W): HA 5.334 5.334 4.937 0.397 RESID 158 (W): C 175.711 175.711 176.762 -1.051 RESID 158 (W): CA 57.069 57.069 56.893 0.176 RESID 158 (W): CB 28.119 28.119 28.564 -0.445 RESID 158 (W): H 7.000 7.000 6.853 0.147 RESID 159 (G): N 108.647 108.647 108.058 0.589 RESID 159 (G): C 175.991 175.991 174.400 1.591 RESID 159 (G): CA 45.732 45.732 45.333 0.399 RESID 159 (G): H 7.588 7.588 7.782 -0.194 RESID 160 (G): N 107.348 107.348 106.620 0.728 RESID 160 (G): C 178.604 178.604 172.963 5.641 RESID 160 (G): CA 45.356 45.356 43.515 1.841 RESID 160 (G): H 7.326 7.326 7.842 -0.516 RESID 161 (V): N 118.047 118.047 115.137 2.910 RESID 161 (V): HA 4.252 4.252 4.280 -0.028 RESID 161 (V): C 175.118 175.118 175.189 -0.071 RESID 161 (V): CA 63.303 63.303 62.273 1.030 RESID 161 (V): CB 32.835 32.835 32.642 0.193 RESID 161 (V): H 8.697 8.697 8.528 0.169 RESID 162 (T): N 111.630 111.630 110.688 0.942 RESID 162 (T): HA 3.659 3.659 4.392 -0.733 RESID 162 (T): C 179.191 179.191 174.078 5.113 RESID 162 (T): CA 59.431 59.431 60.400 -0.969 RESID 162 (T): CB 71.935 71.935 70.926 1.009 RESID 162 (T): H 7.864 7.864 7.644 0.220 RESID 163 (S): N 112.275 112.275 113.802 -1.527 RESID 163 (S): HA 4.018 4.018 4.874 -0.856 RESID 163 (S): C 178.307 178.307 174.468 3.839 RESID 163 (S): CA 57.968 57.968 58.428 -0.460 RESID 163 (S): CB 63.093 63.093 65.116 -2.023 RESID 163 (S): H 7.502 7.502 8.654 -1.152 RESID 164 (R): N 122.770 122.770 124.164 -1.394 RESID 164 (R): HA 4.425 4.425 4.699 -0.274 RESID 164 (R): C 175.003 175.003 175.196 -0.193 RESID 164 (R): CA 57.137 57.137 56.734 0.403 RESID 164 (R): CB 30.453 30.453 28.681 1.772 RESID 164 (R): H 7.578 7.578 7.656 -0.078 RESID 165 (M): N 122.454 122.454 122.028 0.426 RESID 165 (M): HA 4.620 4.620 5.014 -0.394 RESID 165 (M): C 177.244 177.244 175.668 1.576 RESID 165 (M): CA 56.192 56.192 55.223 0.969 RESID 165 (M): CB 37.269 37.269 33.880 3.389 RESID 165 (M): H 8.480 8.480 8.800 -0.320 RESID 166 (G): N 107.987 107.987 110.211 -2.224 RESID 166 (G): C 177.648 177.648 173.520 4.128 RESID 166 (G): CA 45.692 45.692 44.844 0.848 RESID 166 (G): H 9.046 9.046 8.634 0.412 RESID 167 (S): N 113.024 113.024 116.365 -3.341 RESID 167 (S): HA 4.562 4.562 5.578 -1.016 RESID 167 (S): C 179.104 179.104 172.703 6.401 RESID 167 (S): CA 58.729 58.729 56.347 2.382 RESID 167 (S): CB 64.816 64.816 65.269 -0.453 RESID 167 (S): H 8.257 8.257 8.008 0.249 RESID 168 (I): N 118.927 118.927 123.378 -4.451 RESID 168 (I): HA 5.508 5.508 5.130 0.378 RESID 168 (I): C 177.783 177.783 174.221 3.562 RESID 168 (I): CA 61.161 61.161 60.899 0.262 RESID 168 (I): CB 44.210 44.210 43.091 1.119 RESID 168 (I): H 8.922 8.922 8.942 -0.020 RESID 169 (R): N 124.820 124.820 125.111 -0.291 RESID 169 (R): HA 5.045 5.045 4.933 0.112 RESID 169 (R): C 177.350 177.350 174.047 3.303 RESID 169 (R): CA 54.185 54.185 54.507 -0.322 RESID 169 (R): CB 34.991 34.991 34.724 0.267 RESID 169 (R): H 9.757 9.757 9.296 0.461 RESID 170 (R): N 122.951 122.951 125.554 -2.603 RESID 170 (R): HA 3.265 3.265 3.961 -0.696 RESID 170 (R): C 174.373 174.373 175.555 -1.182 RESID 170 (R): CA 55.170 55.170 53.645 1.524 RESID 170 (R): CB 30.150 30.150 28.706 1.444 RESID 170 (R): H 8.552 8.552 8.653 -0.101 RESID 171 (I): N 123.280 123.280 125.743 -2.463 RESID 171 (I): HA 3.802 3.802 3.686 0.116 RESID 171 (I): C 177.088 177.088 175.434 1.654 RESID 171 (I): CA 62.561 62.561 62.807 -0.246 RESID 171 (I): CB 36.326 36.326 36.488 -0.162 RESID 171 (I): H 8.424 8.424 8.390 0.034 RESID 172 (T): N 117.270 117.270 121.335 -4.065 RESID 172 (T): HA 4.558 4.558 4.212 0.346 RESID 172 (T): C 177.651 177.651 172.954 4.697 RESID 172 (T): CA 60.095 60.095 61.058 -0.963 RESID 172 (T): CB 70.040 70.040 67.563 2.477 RESID 172 (T): H 7.299 7.299 7.932 -0.633 RESID 173 (D): N 121.598 121.598 121.580 0.018 RESID 173 (D): HA 4.445 4.445 4.620 -0.175 RESID 173 (D): C 177.041 177.041 175.652 1.389 RESID 173 (D): CA 55.010 55.010 53.938 1.072 RESID 173 (D): CB 41.524 41.524 40.171 1.353 RESID 173 (D): H 8.477 8.477 7.798 0.679 N HA C CA CB H RESID 3 (K): -0.661 0.405 5.447 1.264 -1.409 0.178 RESID 4 (I): 7.147 -0.238 7.494 -0.543 -0.506 0.380 RESID 5 (I): -2.417 -0.417 2.469 1.250 0.172 -0.099 RESID 6 (F): -0.037 -0.090 1.249 -0.249 0.284 -0.579 RESID 7 (Y): 2.823 0.228 -1.025 -0.515 -3.138 -0.209 RESID 8 (E): -0.921 -0.033 -2.086 1.825 1.432 0.112 RESID 9 (D): -6.390 0.615 ----- -2.134 2.163 0.052 RESID 11 (N): ----- -1.159 ----- 1.800 -3.174 ----- RESID 13 (G): ----- ----- 4.438 -0.014 ----- ----- RESID 14 (G): -3.390 ----- 2.489 0.111 ----- 0.298 RESID 15 (R): -5.190 -0.218 0.573 1.130 0.537 0.281 RESID 16 (Y): -8.975 0.953 2.083 -0.155 2.124 -0.465 RESID 17 (H): -2.821 -0.046 4.499 0.653 0.168 0.345 RESID 18 (E): 0.138 0.311 1.345 -0.204 2.231 -0.293 RESID 19 (C): -3.025 -0.035 3.779 0.940 -1.273 0.204 RESID 20 (M): 7.315 0.417 1.989 -0.445 0.058 0.259 RESID 21 (S): 64.338 -0.112 6.064 -0.153 0.832 0.413 RESID 22 (D): -6.159 0.478 -1.729 -0.023 0.915 -0.222 RESID 23 (C): 0.427 -0.004 3.326 2.245 -0.919 0.557 RESID 24 (A): 1.402 -0.618 -0.162 2.673 0.277 0.403 RESID 25 (D): -4.958 0.079 0.545 0.008 -1.016 0.043 RESID 26 (L): 3.992 -0.285 -3.643 1.445 -0.448 0.043 RESID 27 (H): -1.599 0.125 -0.301 -1.578 -1.413 0.265 RESID 28 (S): -0.628 -0.362 1.458 -0.704 -0.014 -0.985 RESID 29 (Y): -0.982 0.192 0.721 -2.342 0.363 -0.558 RESID 30 (F): 3.053 -0.050 3.124 0.455 -0.487 -0.316 RESID 31 (N): -4.117 0.493 2.460 0.303 1.249 0.135 RESID 32 (R): 2.510 0.055 4.784 -0.034 0.553 0.157 RESID 33 (C): -2.187 0.285 2.599 -0.048 -0.741 -0.529 RESID 34 (H): 2.459 0.550 1.650 -0.368 2.266 -0.118 RESID 35 (S): -1.046 0.158 6.909 2.459 0.316 0.424 RESID 36 (I): -4.019 0.423 3.466 0.447 3.478 -0.275 RESID 37 (R): -0.599 0.081 3.056 0.975 -0.446 0.367 RESID 38 (V): -1.120 -0.245 -0.520 1.175 -0.376 -0.049 RESID 39 (E): 0.012 -0.022 -0.340 0.062 0.959 -0.418 RESID 40 (S): -0.703 -0.228 4.434 -0.404 -1.209 0.254 RESID 41 (G): -2.036 ----- 7.008 -0.340 ----- -0.027 RESID 42 (C): -7.526 -0.407 5.685 -1.742 0.053 -0.580 RESID 43 (F): -0.840 0.450 4.899 -1.410 0.663 -0.245 RESID 44 (M): -5.445 0.543 -0.024 -0.513 -0.383 0.198 RESID 45 (V): -6.364 0.292 3.744 -0.409 0.821 0.489 RESID 46 (Y): -6.167 0.835 -2.240 -0.616 -1.066 -1.504 RESID 47 (D): -3.226 0.202 0.115 -1.234 -0.563 0.086 RESID 48 (R): -0.777 0.045 0.346 0.068 0.401 -0.496 RESID 49 (T): -1.961 -0.349 2.224 -0.010 0.754 0.015 RESID 50 (N): -6.850 -0.171 4.652 0.928 -0.481 1.516 RESID 51 (F): 0.651 -0.111 2.602 -2.459 0.698 -0.251 RESID 52 (M): 0.344 -0.151 2.433 -0.819 -2.229 -1.053 RESID 53 (G): -3.048 ----- 1.365 -0.025 ----- -0.249 RESID 54 (R): 0.743 0.187 1.257 0.037 1.091 0.521 RESID 55 (Q): -4.668 0.460 1.271 -1.772 1.531 -0.675 RESID 56 (Y): -4.875 -0.333 2.975 0.384 -1.028 -0.205 RESID 57 (F): 3.591 0.044 2.167 2.527 1.495 -0.111 RESID 58 (L): 1.885 -0.037 1.066 0.374 2.023 0.327 RESID 59 (R): -4.912 -0.051 -0.846 -1.011 0.711 -1.547 RESID 60 (R): -1.278 0.042 -0.036 0.083 1.233 0.216 RESID 61 (G): -1.397 ----- 8.796 -0.131 ----- 0.511 RESID 62 (E): -2.826 -0.012 1.103 0.441 1.198 -0.276 RESID 63 (Y): -6.257 0.219 ----- -0.757 -0.921 0.131 RESID 64 (P): ----- -0.140 ----- 0.881 0.217 ----- RESID 65 (D): 5.369 -0.048 -0.217 0.405 -3.384 1.011 RESID 66 (Y): 2.235 -0.473 1.094 4.198 -0.901 -1.467 RESID 67 (M): 2.644 -0.756 -4.237 2.400 -2.171 0.688 RESID 68 (R): 0.525 -0.180 -5.402 0.366 0.333 -1.441 RESID 69 (T): 1.454 -0.089 -0.302 1.467 -0.115 -0.205 RESID 70 (M): -1.304 0.027 -1.111 0.370 -1.904 0.917 RESID 71 (G): -0.231 ----- 3.140 1.930 ----- -0.431 RESID 72 (M): 0.268 -0.404 1.776 1.497 -0.335 0.176 RESID 73 (N): 0.250 -0.168 3.781 0.756 0.521 0.345 RESID 74 (D): 1.238 0.266 3.397 -1.424 2.305 0.079 RESID 75 (C): -0.506 -0.283 2.185 1.211 -0.465 -0.115 RESID 76 (V): -2.370 -0.268 -0.050 0.755 0.677 -0.818 RESID 77 (R): -3.386 0.005 -0.484 -1.628 1.474 -0.188 RESID 78 (S): -0.592 -0.838 4.987 2.393 -0.830 -0.005 RESID 79 (C): -3.731 0.374 6.763 -0.525 -0.150 -0.009 RESID 80 (R): 3.598 0.281 2.245 -0.171 -0.402 0.719 RESID 81 (M): 6.040 -0.202 1.120 0.613 0.414 0.946 RESID 82 (I): 9.661 -0.362 ----- 0.214 0.810 -0.412 RESID 83 (P): ----- -0.210 -1.024 -0.671 0.103 ----- RESID 84 (L): 1.260 -0.602 -1.432 0.326 1.252 -0.885 RESID 85 (H): 2.422 -0.299 ----- 0.662 2.201 0.799 RESID 86 (H): ----- 0.211 3.705 0.567 -1.151 0.562 RESID 87 (G): -5.027 ----- 4.698 -0.781 ----- -1.658 RESID 88 (S): 2.782 -0.061 5.732 1.086 -1.317 0.567 RESID 89 (F): -0.352 -0.261 1.279 -1.255 0.927 -0.307 RESID 90 (K): -5.023 0.351 3.806 1.517 -0.499 0.461 RESID 91 (M): 1.397 -0.013 5.664 0.697 0.362 0.323 RESID 92 (R): -5.440 0.308 3.290 0.076 2.221 -0.143 RESID 93 (L): -1.989 -0.340 1.728 0.016 0.129 0.114 RESID 94 (Y): -3.182 0.510 -0.275 -0.058 -1.815 -0.750 RESID 95 (E): -1.693 -0.020 -1.690 0.628 3.529 0.183 RESID 96 (H): -3.805 0.373 -0.007 -0.675 0.762 -0.058 RESID 97 (S): -0.312 -0.424 2.545 -1.677 0.168 -0.163 RESID 98 (D): -3.754 -0.305 1.221 -0.202 -0.166 0.906 RESID 99 (M): -8.763 -1.249 2.498 1.823 -6.898 0.607 RESID 100 (G): -1.911 ----- 5.071 0.249 ----- -0.673 RESID 101 (G): -2.962 ----- 3.885 0.364 ----- 0.146 RESID 102 (R): -2.644 -0.543 2.186 3.973 0.597 0.536 RESID 103 (M): -1.596 0.084 0.793 -0.481 1.960 -0.652 RESID 104 (M): 3.365 -0.166 3.472 0.712 0.192 0.675 RESID 105 (E): 0.003 0.016 1.802 0.948 2.475 0.066 RESID 106 (L): -1.021 0.038 0.873 0.626 2.008 -0.027 RESID 107 (M): -3.300 0.166 3.419 -0.029 1.737 0.100 RESID 108 (D): 1.383 -0.514 4.389 -1.237 -0.656 -0.060 RESID 109 (D): -3.746 0.242 -0.938 1.311 -0.073 -0.414 RESID 110 (C): -2.065 0.257 ----- -0.510 1.423 1.037 RESID 111 (P): ----- -0.100 ----- -0.302 -0.012 ----- RESID 112 (N): -0.043 -0.015 0.368 2.493 0.802 -0.496 RESID 113 (L): 5.935 0.100 -4.100 1.643 0.499 -0.165 RESID 114 (M): 2.083 0.120 -5.702 -0.358 -1.019 0.366 RESID 115 (D): 1.421 -0.382 -3.464 1.379 -0.132 0.026 RESID 116 (R): -1.732 0.102 -3.553 -0.225 1.769 -0.203 RESID 117 (F): -0.807 0.421 0.746 0.672 2.921 0.902 RESID 118 (N): 1.535 0.325 2.856 0.548 1.925 0.468 RESID 119 (M): -4.169 -0.327 4.493 1.172 2.126 -0.029 RESID 120 (S): -4.516 -0.278 6.702 -0.349 0.749 -0.065 RESID 121 (D): -1.829 -0.364 2.610 0.513 2.280 -0.596 RESID 122 (F): -0.145 -0.011 2.294 1.549 0.561 0.056 RESID 123 (H): -3.008 -0.135 1.118 1.485 1.821 -0.703 RESID 124 (S): -6.298 -0.543 5.591 1.700 -1.087 -0.096 RESID 125 (C): -7.285 0.144 7.118 0.004 -0.584 0.590 RESID 126 (H): 2.248 0.181 3.361 -2.040 1.184 0.927 RESID 127 (V): 3.351 -0.311 1.984 2.039 -1.936 1.399 RESID 128 (M): 3.049 -0.581 0.603 0.467 0.412 -0.635 RESID 129 (D): 1.840 0.307 0.149 0.052 2.630 0.925 RESID 130 (G): 5.204 ----- 11.648 -0.350 ----- 0.307 RESID 131 (H): -3.958 0.212 3.085 0.897 1.084 -1.395 RESID 132 (W): 1.616 0.040 2.927 0.912 1.295 0.001 RESID 133 (L): -0.936 0.044 0.669 -0.671 3.259 0.136 RESID 134 (V): 0.150 0.181 3.236 -0.153 -0.359 -0.111 RESID 135 (Y): -3.201 0.564 -3.590 -0.794 -0.933 -0.415 RESID 136 (E): -2.816 -0.298 -0.671 1.255 2.345 0.888 RESID 137 (Q): -5.280 0.115 ----- 0.006 -1.619 -0.262 RESID 138 (P): ----- -0.077 -0.935 -1.545 1.011 ----- RESID 139 (N): -3.501 -0.658 4.000 0.352 -0.901 1.488 RESID 140 (Y): 3.604 -0.269 2.078 -3.613 -0.942 0.043 RESID 141 (T): -5.746 0.075 4.978 -1.647 0.003 -1.941 RESID 142 (G): -2.680 ----- 3.946 -0.505 ----- -0.089 RESID 143 (R): -0.401 0.147 1.499 1.416 1.146 0.064 RESID 144 (Q): -3.735 0.197 2.317 -1.674 2.387 -0.453 RESID 145 (F): -9.241 -0.127 2.748 -0.726 -0.402 -0.312 RESID 146 (Y): -2.148 0.334 1.986 -1.740 -0.325 -0.101 RESID 147 (L): -26.209 -0.138 2.802 0.970 1.466 0.426 RESID 148 (R): -3.662 -0.328 ----- 0.058 -0.905 -2.118 RESID 149 (P): ----- -0.039 -1.378 1.720 -0.355 ----- RESID 150 (G): 5.996 ----- 8.371 0.319 ----- 1.486 RESID 151 (E): -0.705 -0.694 1.089 1.485 -0.120 0.203 RESID 152 (Y): 0.883 -0.221 0.027 -0.471 -2.852 -0.448 RESID 153 (R): 6.001 -0.654 1.599 4.608 -2.004 -0.293 RESID 154 (S): -1.441 0.669 2.658 0.451 1.474 0.761 RESID 155 (Y): 0.840 -2.248 -1.621 -1.768 1.472 0.350 RESID 156 (N): 2.529 -0.459 -2.592 2.211 0.665 -0.568 RESID 157 (D): -2.940 0.094 -3.473 0.173 0.410 0.121 RESID 158 (W): -4.162 0.397 -1.051 0.176 -0.445 0.147 RESID 159 (G): 0.589 ----- 1.591 0.399 ----- -0.194 RESID 160 (G): 0.728 ----- 5.641 1.841 ----- -0.516 RESID 161 (V): 2.910 -0.028 -0.071 1.030 0.193 0.169 RESID 162 (T): 0.942 -0.733 5.113 -0.969 1.009 0.220 RESID 163 (S): -1.527 -0.856 3.839 -0.460 -2.023 -1.152 RESID 164 (R): -1.394 -0.274 -0.193 0.403 1.772 -0.078 RESID 165 (M): 0.426 -0.394 1.576 0.969 3.389 -0.320 RESID 166 (G): -2.224 ----- 4.128 0.848 ----- 0.412 RESID 167 (S): -3.341 -1.016 6.401 2.382 -0.453 0.249 RESID 168 (I): -4.451 0.378 3.562 0.262 1.119 -0.020 RESID 169 (R): -0.291 0.112 3.303 -0.322 0.267 0.461 RESID 170 (R): -2.603 -0.696 -1.182 1.524 1.444 -0.101 RESID 171 (I): -2.463 0.116 1.654 -0.246 -0.162 0.034 RESID 172 (T): -4.065 0.346 4.697 -0.963 2.477 -0.633 RESID 173 (D): 0.018 -0.175 1.389 1.072 1.353 0.679 DATA CS_STAT_INFO N RMS: 6.517 ppm Count: 161 Average Difference: 0.841 +/- 6.483 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 183 Average Difference: 0.044 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 3.513 ppm Count: 160 Average Difference: -1.999 +/- 2.899 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 170 Average Difference: -0.271 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 154 Average Difference: -0.302 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 162 Average Difference: 0.014 +/- 0.618 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.080 9.702 RESID 2 (G): CA 43.547 43.547 45.015 -1.468 RESID 3 (K): N 120.153 120.153 119.922 0.231 RESID 3 (K): HA 5.015 5.015 4.603 0.412 RESID 3 (K): C 179.140 179.140 173.654 5.486 RESID 3 (K): CA 57.310 57.310 55.647 1.663 RESID 3 (K): CB 35.698 35.698 36.615 -0.917 RESID 3 (K): H 8.398 8.398 8.091 0.307 RESID 4 (I): N 129.769 129.769 124.756 5.013 RESID 4 (I): HA 4.606 4.606 4.827 -0.221 RESID 4 (I): C 180.618 180.618 173.062 7.556 RESID 4 (I): CA 58.400 58.400 58.926 -0.526 RESID 4 (I): CB 41.019 41.019 41.808 -0.789 RESID 4 (I): H 8.871 8.871 8.343 0.528 RESID 5 (I): N 125.103 125.103 127.949 -2.846 RESID 5 (I): HA 4.508 4.508 4.947 -0.439 RESID 5 (I): C 177.516 177.516 175.047 2.469 RESID 5 (I): CA 60.829 60.829 59.633 1.196 RESID 5 (I): CB 40.417 40.417 40.215 0.202 RESID 5 (I): H 8.788 8.788 8.685 0.103 RESID 6 (F): N 125.558 125.558 126.067 -0.509 RESID 6 (F): HA 4.623 4.623 4.825 -0.202 RESID 6 (F): C 176.512 176.512 174.871 1.641 RESID 6 (F): CA 57.219 57.219 57.460 -0.241 RESID 6 (F): CB 41.483 41.483 41.127 0.356 RESID 6 (F): H 8.540 8.540 9.212 -0.672 RESID 7 (Y): N 120.647 120.647 119.736 0.911 RESID 7 (Y): HA 5.171 5.171 5.085 0.086 RESID 7 (Y): C 173.898 173.898 175.432 -1.534 RESID 7 (Y): CA 57.446 57.446 57.443 0.003 RESID 7 (Y): CB 39.310 39.310 42.450 -3.140 RESID 7 (Y): H 8.889 8.889 9.339 -0.450 RESID 8 (E): N 122.007 122.007 122.573 -0.566 RESID 8 (E): HA 4.181 4.181 4.248 -0.067 RESID 8 (E): C 174.881 174.881 176.816 -1.935 RESID 8 (E): CA 60.066 60.066 58.316 1.750 RESID 8 (E): CB 32.052 32.052 30.705 1.347 RESID 8 (E): H 8.756 8.756 8.773 -0.017 RESID 9 (D): N 114.203 114.203 120.295 -6.092 RESID 9 (D): HA 5.222 5.222 4.627 0.595 RESID 9 (D): CA 52.366 52.366 54.055 -1.689 RESID 9 (D): CB 43.436 43.436 41.404 2.032 RESID 9 (D): H 7.977 7.977 7.890 0.087 RESID 11 (N): HA 3.119 3.119 4.588 -1.469 RESID 11 (N): CA 56.660 56.660 53.161 3.499 RESID 11 (N): CB 35.050 35.050 37.608 -2.558 RESID 13 (G): C 178.281 178.281 174.132 4.149 RESID 13 (G): CA 44.446 44.446 44.495 -0.049 RESID 14 (G): N 105.348 105.348 109.385 -4.037 RESID 14 (G): C 176.463 176.463 174.427 2.036 RESID 14 (G): CA 45.111 45.111 45.196 -0.085 RESID 14 (G): H 8.261 8.261 7.949 0.312 RESID 15 (R): N 119.637 119.637 124.120 -4.483 RESID 15 (R): HA 4.211 4.211 4.474 -0.263 RESID 15 (R): C 176.574 176.574 175.941 0.633 RESID 15 (R): CA 57.332 57.332 56.389 0.943 RESID 15 (R): CB 31.412 31.412 30.994 0.418 RESID 15 (R): H 8.579 8.579 8.407 0.172 RESID 16 (Y): N 114.846 114.846 121.768 -6.922 RESID 16 (Y): HA 5.858 5.858 5.252 0.606 RESID 16 (Y): C 176.510 176.510 174.483 2.027 RESID 16 (Y): CA 54.613 54.613 54.843 -0.230 RESID 16 (Y): CB 42.418 42.418 41.089 1.329 RESID 16 (Y): H 7.617 7.617 8.223 -0.606 RESID 17 (H): N 118.443 118.443 119.633 -1.190 RESID 17 (H): HA 4.810 4.810 4.721 0.089 RESID 17 (H): C 177.970 177.970 173.686 4.284 RESID 17 (H): CA 55.562 55.562 55.587 -0.025 RESID 17 (H): CB 33.604 33.604 33.378 0.226 RESID 17 (H): H 8.785 8.785 8.725 0.060 RESID 18 (E): N 126.223 126.223 124.794 1.429 RESID 18 (E): HA 4.838 4.838 4.823 0.015 RESID 18 (E): C 176.504 176.504 175.353 1.151 RESID 18 (E): CA 55.099 55.099 55.399 -0.300 RESID 18 (E): CB 32.122 32.122 30.059 2.063 RESID 18 (E): H 8.529 8.529 8.644 -0.115 RESID 19 (C): N 121.383 121.383 123.867 -2.484 RESID 19 (C): HA 4.657 4.657 4.737 -0.080 RESID 19 (C): C 178.018 178.018 174.098 3.920 RESID 19 (C): CA 58.777 58.777 58.237 0.540 RESID 19 (C): CB 29.812 29.812 30.776 -0.964 RESID 19 (C): H 9.163 9.163 9.075 0.088 RESID 20 (M): N 126.877 126.877 121.930 4.947 RESID 20 (M): HA 5.295 5.295 4.636 0.659 RESID 20 (M): C 176.776 176.776 174.879 1.897 RESID 20 (M): CA 55.260 55.260 55.914 -0.654 RESID 20 (M): CB 33.370 33.370 34.032 -0.662 RESID 20 (M): H 8.995 8.995 8.916 0.079 RESID 21 (S): N 179.042 179.042 113.588 65.454 RESID 21 (S): HA 4.658 4.658 4.727 -0.069 RESID 21 (S): C 179.042 179.042 172.790 6.252 RESID 21 (S): CA 57.586 57.586 56.845 0.741 RESID 21 (S): CB 65.782 65.782 65.519 0.263 RESID 21 (S): H 7.990 7.990 7.831 0.159 RESID 22 (D): N 117.203 117.203 119.324 -2.121 RESID 22 (D): HA 4.951 4.951 4.615 0.336 RESID 22 (D): C 173.564 173.564 175.753 -2.189 RESID 22 (D): CA 55.471 55.471 54.397 1.075 RESID 22 (D): CB 41.819 41.819 40.970 0.849 RESID 22 (D): H 8.317 8.317 8.392 -0.075 RESID 23 (C): N 121.308 121.308 120.205 1.103 RESID 23 (C): HA 4.791 4.791 4.765 0.026 RESID 23 (C): C 177.265 177.265 174.333 2.932 RESID 23 (C): CA 59.963 59.963 57.822 2.141 RESID 23 (C): CB 29.412 29.412 30.809 -1.397 RESID 23 (C): H 9.410 9.410 9.064 0.346 RESID 24 (A): N 131.693 131.693 129.905 1.788 RESID 24 (A): HA 3.522 3.522 3.983 -0.461 RESID 24 (A): C 175.455 175.455 175.632 -0.177 RESID 24 (A): CA 54.614 54.614 52.389 2.225 RESID 24 (A): CB 19.175 19.175 18.986 0.189 RESID 24 (A): H 9.210 9.210 8.804 0.406 RESID 25 (D): N 113.873 113.873 118.350 -4.477 RESID 25 (D): HA 4.895 4.895 4.938 -0.043 RESID 25 (D): C 174.970 174.970 175.623 -0.653 RESID 25 (D): CA 53.920 53.920 53.685 0.235 RESID 25 (D): CB 40.564 40.564 41.709 -1.145 RESID 25 (D): H 7.524 7.524 7.518 0.006 RESID 26 (L): N 127.166 127.166 125.238 1.928 RESID 26 (L): HA 3.999 3.999 4.242 -0.243 RESID 26 (L): C 173.727 173.727 176.980 -3.253 RESID 26 (L): CA 56.151 56.151 55.095 1.056 RESID 26 (L): CB 42.359 42.359 42.291 0.068 RESID 26 (L): H 8.495 8.495 8.952 -0.457 RESID 27 (H): N 118.732 118.732 120.105 -1.373 RESID 27 (H): HA 4.537 4.537 4.280 0.257 RESID 27 (H): C 175.667 175.667 175.848 -0.181 RESID 27 (H): CA 57.793 57.793 59.221 -1.428 RESID 27 (H): CB 28.038 28.038 29.473 -1.435 RESID 27 (H): H 8.446 8.446 7.993 0.453 RESID 28 (S): N 112.598 112.598 112.607 -0.009 RESID 28 (S): HA 3.792 3.792 4.091 -0.299 RESID 28 (S): C 177.551 177.551 176.173 1.378 RESID 28 (S): CA 60.406 60.406 60.917 -0.511 RESID 28 (S): CB 62.814 62.814 63.045 -0.231 RESID 28 (S): H 7.237 7.237 7.831 -0.594 RESID 29 (Y): N 118.301 118.301 118.522 -0.221 RESID 29 (Y): HA 4.302 4.302 4.067 0.235 RESID 29 (Y): C 176.283 176.283 175.979 0.304 RESID 29 (Y): CA 58.668 58.668 60.863 -2.195 RESID 29 (Y): CB 39.471 39.471 38.504 0.967 RESID 29 (Y): H 7.224 7.224 7.502 -0.278 RESID 30 (F): N 112.713 112.713 111.931 0.782 RESID 30 (F): HA 4.682 4.682 4.716 -0.034 RESID 30 (F): C 177.785 177.785 174.457 3.328 RESID 30 (F): CA 55.924 55.924 56.051 -0.127 RESID 30 (F): CB 39.744 39.744 40.251 -0.506 RESID 30 (F): H 7.173 7.173 7.351 -0.178 RESID 31 (N): N 115.959 115.959 119.320 -3.361 RESID 31 (N): HA 4.710 4.710 4.236 0.474 RESID 31 (N): C 176.537 176.537 174.390 2.147 RESID 31 (N): CA 53.551 53.551 52.637 0.914 RESID 31 (N): CB 40.056 40.056 39.123 0.933 RESID 31 (N): H 8.918 8.918 8.649 0.269 RESID 32 (R): N 117.693 117.693 117.891 -0.198 RESID 32 (R): HA 4.627 4.627 4.617 0.010 RESID 32 (R): C 178.177 178.177 173.710 4.467 RESID 32 (R): CA 55.156 55.156 55.813 -0.657 RESID 32 (R): CB 33.091 33.091 34.108 -1.017 RESID 32 (R): H 7.893 7.893 7.751 0.142 RESID 33 (C): N 119.494 119.494 120.319 -0.825 RESID 33 (C): HA 4.952 4.952 4.674 0.278 RESID 33 (C): C 176.223 176.223 173.743 2.480 RESID 33 (C): CA 58.307 58.307 57.852 0.454 RESID 33 (C): CB 28.751 28.751 29.673 -0.922 RESID 33 (C): H 8.161 8.161 8.695 -0.534 RESID 34 (H): N 126.786 126.786 125.362 1.424 RESID 34 (H): HA 5.022 5.022 4.295 0.727 RESID 34 (H): C 176.224 176.224 174.055 2.169 RESID 34 (H): CA 56.698 56.698 56.258 0.440 RESID 34 (H): CB 33.309 33.309 31.484 1.825 RESID 34 (H): H 8.325 8.325 8.648 -0.323 RESID 35 (S): N 113.132 113.132 114.507 -1.375 RESID 35 (S): HA 5.264 5.264 5.326 -0.062 RESID 35 (S): C 179.093 179.093 172.482 6.611 RESID 35 (S): CA 59.951 59.951 56.619 3.332 RESID 35 (S): CB 65.754 65.754 64.784 0.970 RESID 35 (S): H 8.489 8.489 8.029 0.460 RESID 36 (I): N 119.607 119.607 124.622 -5.015 RESID 36 (I): HA 5.369 5.369 4.537 0.832 RESID 36 (I): C 176.313 176.313 173.814 2.499 RESID 36 (I): CA 60.494 60.494 60.302 0.192 RESID 36 (I): CB 45.770 45.770 42.630 3.140 RESID 36 (I): H 8.579 8.579 8.856 -0.277 RESID 37 (R): N 126.328 126.328 125.744 0.584 RESID 37 (R): HA 4.959 4.959 4.874 0.085 RESID 37 (R): C 176.785 176.785 174.373 2.412 RESID 37 (R): CA 56.114 56.114 55.261 0.853 RESID 37 (R): CB 34.334 34.334 33.240 1.094 RESID 37 (R): H 9.342 9.342 8.797 0.545 RESID 38 (V): N 125.466 125.466 128.303 -2.837 RESID 38 (V): HA 4.324 4.324 4.340 -0.016 RESID 38 (V): C 175.196 175.196 175.913 -0.717 RESID 38 (V): CA 62.436 62.436 62.511 -0.075 RESID 38 (V): CB 31.674 31.674 31.967 -0.293 RESID 38 (V): H 9.122 9.122 8.852 0.270 RESID 39 (E): N 128.582 128.582 128.721 -0.139 RESID 39 (E): HA 4.084 4.084 4.263 -0.179 RESID 39 (E): C 175.200 175.200 176.421 -1.221 RESID 39 (E): CA 58.498 58.498 58.151 0.347 RESID 39 (E): CB 31.830 31.830 30.868 0.962 RESID 39 (E): H 8.258 8.258 8.567 -0.309 RESID 40 (S): N 108.412 108.412 110.045 -1.633 RESID 40 (S): HA 4.343 4.343 4.473 -0.130 RESID 40 (S): C 178.000 178.000 173.019 4.981 RESID 40 (S): CA 57.623 57.623 58.038 -0.415 RESID 40 (S): CB 64.539 64.539 64.182 0.357 RESID 40 (S): H 7.753 7.753 7.339 0.414 RESID 41 (G): N 109.451 109.451 113.597 -4.146 RESID 41 (G): C 179.855 179.855 172.558 7.297 RESID 41 (G): CA 44.884 44.884 45.061 -0.177 RESID 41 (G): H 8.714 8.714 8.558 0.156 RESID 42 (C): N 112.295 112.295 120.190 -7.895 RESID 42 (C): HA 4.934 4.934 4.827 0.107 RESID 42 (C): C 178.663 178.663 172.849 5.814 RESID 42 (C): CA 56.877 56.877 58.462 -1.585 RESID 42 (C): CB 31.679 31.679 32.012 -0.333 RESID 42 (C): H 7.794 7.794 8.376 -0.582 RESID 43 (F): N 118.841 118.841 122.141 -3.300 RESID 43 (F): HA 5.124 5.124 4.666 0.458 RESID 43 (F): C 178.045 178.045 172.559 5.486 RESID 43 (F): CA 56.490 56.490 57.228 -0.738 RESID 43 (F): CB 44.957 44.957 43.928 1.029 RESID 43 (F): H 8.509 8.509 8.448 0.061 RESID 44 (M): N 119.494 119.494 125.606 -6.112 RESID 44 (M): HA 5.442 5.442 4.903 0.539 RESID 44 (M): C 174.336 174.336 173.777 0.559 RESID 44 (M): CA 52.992 52.992 52.851 0.141 RESID 44 (M): CB 33.835 33.835 35.229 -1.394 RESID 44 (M): H 9.110 9.110 8.239 0.871 RESID 45 (V): N 117.666 117.666 123.103 -5.437 RESID 45 (V): HA 5.387 5.387 4.767 0.620 RESID 45 (V): C 177.844 177.844 173.579 4.265 RESID 45 (V): CA 59.633 59.633 59.919 -0.286 RESID 45 (V): CB 34.280 34.280 34.258 0.022 RESID 45 (V): H 9.345 9.345 8.702 0.643 RESID 46 (Y): N 117.876 117.876 123.312 -5.436 RESID 46 (Y): HA 6.005 6.005 5.232 0.773 RESID 46 (Y): C 173.152 173.152 175.709 -2.557 RESID 46 (Y): CA 56.683 56.683 57.389 -0.706 RESID 46 (Y): CB 41.025 41.025 42.347 -1.322 RESID 46 (Y): H 8.145 8.145 9.426 -1.281 RESID 47 (D): N 119.783 119.783 122.507 -2.724 RESID 47 (D): HA 4.885 4.885 4.673 0.212 RESID 47 (D): C 176.040 176.040 175.803 0.237 RESID 47 (D): CA 53.826 53.826 54.813 -0.987 RESID 47 (D): CB 41.067 41.067 41.995 -0.928 RESID 47 (D): H 8.690 8.690 8.652 0.038 RESID 48 (R): N 116.008 116.008 116.607 -0.599 RESID 48 (R): HA 4.738 4.738 4.634 0.104 RESID 48 (R): C 175.495 175.495 175.036 0.459 RESID 48 (R): CA 54.345 54.345 54.370 -0.025 RESID 48 (R): CB 34.662 34.662 33.773 0.889 RESID 48 (R): H 7.627 7.627 7.920 -0.293 RESID 49 (T): N 110.526 110.526 113.798 -3.272 RESID 49 (T): HA 3.790 3.790 4.294 -0.504 RESID 49 (T): C 176.951 176.951 174.487 2.464 RESID 49 (T): CA 62.112 62.112 62.352 -0.241 RESID 49 (T): CB 70.189 70.189 69.165 1.025 RESID 49 (T): H 8.173 8.173 8.199 -0.026 RESID 50 (N): N 112.515 112.515 118.955 -6.440 RESID 50 (N): HA 3.249 3.249 3.453 -0.204 RESID 50 (N): C 178.172 178.172 173.572 4.600 RESID 50 (N): CA 54.377 54.377 53.699 0.678 RESID 50 (N): CB 36.907 36.907 37.063 -0.156 RESID 50 (N): H 9.654 9.654 8.210 1.444 RESID 51 (F): N 110.557 110.557 108.777 1.780 RESID 51 (F): HA 2.650 2.650 2.826 -0.176 RESID 51 (F): C 176.292 176.292 173.750 2.542 RESID 51 (F): CA 55.668 55.668 57.791 -2.123 RESID 51 (F): CB 35.932 35.932 35.310 0.621 RESID 51 (F): H 7.568 7.568 7.897 -0.329 RESID 52 (M): N 117.547 117.547 117.396 0.151 RESID 52 (M): HA 4.859 4.859 5.020 -0.161 RESID 52 (M): C 177.399 177.399 175.430 1.969 RESID 52 (M): CA 53.946 53.946 54.010 -0.064 RESID 52 (M): CB 35.335 35.335 37.287 -1.952 RESID 52 (M): H 6.355 6.355 7.352 -0.997 RESID 53 (G): N 103.445 103.445 107.060 -3.615 RESID 53 (G): C 175.327 175.327 174.222 1.105 RESID 53 (G): CA 44.583 44.583 44.738 -0.155 RESID 53 (G): H 8.256 8.256 8.559 -0.303 RESID 54 (R): N 124.195 124.195 122.583 1.612 RESID 54 (R): HA 4.162 4.162 3.988 0.174 RESID 54 (R): C 177.235 177.235 175.723 1.512 RESID 54 (R): CA 57.200 57.200 57.030 0.170 RESID 54 (R): CB 31.215 31.215 30.291 0.924 RESID 54 (R): H 9.034 9.034 8.636 0.398 RESID 55 (Q): N 118.867 118.867 122.201 -3.334 RESID 55 (Q): HA 5.019 5.019 4.657 0.362 RESID 55 (Q): C 176.166 176.166 174.699 1.467 RESID 55 (Q): CA 53.114 53.114 54.434 -1.320 RESID 55 (Q): CB 31.471 31.471 30.502 0.969 RESID 55 (Q): H 7.657 7.657 8.100 -0.443 RESID 56 (Y): N 117.323 117.323 121.636 -4.313 RESID 56 (Y): HA 4.450 4.450 4.717 -0.267 RESID 56 (Y): C 177.276 177.276 174.208 3.068 RESID 56 (Y): CA 57.213 57.213 57.004 0.209 RESID 56 (Y): CB 41.560 41.560 42.155 -0.595 RESID 56 (Y): H 8.704 8.704 8.706 -0.002 RESID 57 (F): N 125.557 125.557 124.846 0.711 RESID 57 (F): HA 5.217 5.217 4.831 0.386 RESID 57 (F): C 176.412 176.412 174.180 2.232 RESID 57 (F): CA 58.371 58.371 57.064 1.307 RESID 57 (F): CB 40.989 40.989 40.038 0.951 RESID 57 (F): H 8.600 8.600 8.862 -0.262 RESID 58 (L): N 129.141 129.141 129.547 -0.406 RESID 58 (L): HA 4.355 4.355 4.549 -0.194 RESID 58 (L): C 177.356 177.356 175.147 2.209 RESID 58 (L): CA 53.850 53.850 53.402 0.448 RESID 58 (L): CB 44.886 44.886 43.256 1.630 RESID 58 (L): H 8.969 8.969 8.349 0.620 RESID 59 (R): N 118.569 118.569 122.375 -3.806 RESID 59 (R): HA 4.563 4.563 4.441 0.122 RESID 59 (R): C 175.341 175.341 175.629 -0.288 RESID 59 (R): CA 53.734 53.734 54.164 -0.430 RESID 59 (R): CB 32.396 32.396 32.096 0.300 RESID 59 (R): H 7.107 7.107 8.435 -1.328 RESID 60 (R): N 121.635 121.635 122.314 -0.679 RESID 60 (R): HA 3.965 3.965 3.895 0.070 RESID 60 (R): C 175.525 175.525 175.625 -0.100 RESID 60 (R): CA 57.954 57.954 57.791 0.163 RESID 60 (R): CB 30.890 30.890 29.715 1.175 RESID 60 (R): H 8.258 8.258 7.997 0.261 RESID 61 (G): N 112.955 112.955 114.146 -1.191 RESID 61 (G): C 180.518 180.518 171.658 8.860 RESID 61 (G): CA 44.678 44.678 44.770 -0.092 RESID 61 (G): H 8.706 8.706 8.088 0.618 RESID 62 (E): N 117.563 117.563 120.006 -2.443 RESID 62 (E): HA 4.549 4.549 4.612 -0.063 RESID 62 (E): C 176.249 176.249 175.297 0.952 RESID 62 (E): CA 55.813 55.813 55.320 0.493 RESID 62 (E): CB 32.844 32.844 31.859 0.985 RESID 62 (E): H 8.161 8.161 8.374 -0.213 RESID 63 (Y): N 119.057 119.057 125.320 -6.263 RESID 63 (Y): HA 5.176 5.176 4.994 0.182 RESID 63 (Y): CA 55.273 55.273 56.155 -0.882 RESID 63 (Y): CB 38.048 38.048 38.796 -0.748 RESID 63 (Y): H 8.827 8.827 8.986 -0.159 RESID 64 (P): HA 3.684 3.684 3.966 -0.282 RESID 64 (P): CA 64.970 64.970 64.031 0.939 RESID 64 (P): CB 32.135 32.135 32.151 -0.016 RESID 65 (D): N 118.810 118.810 112.984 5.826 RESID 65 (D): HA 5.047 5.047 5.359 -0.312 RESID 65 (D): C 174.175 174.175 174.939 -0.764 RESID 65 (D): CA 53.574 53.574 53.356 0.218 RESID 65 (D): CB 39.805 39.805 44.551 -4.746 RESID 65 (D): H 8.600 8.600 7.591 1.009 RESID 66 (Y): N 119.662 119.662 114.817 4.845 RESID 66 (Y): HA 4.401 4.401 4.878 -0.477 RESID 66 (Y): C 175.431 175.431 175.784 -0.353 RESID 66 (Y): CA 60.973 60.973 57.704 3.269 RESID 66 (Y): CB 38.024 38.024 40.247 -2.223 RESID 66 (Y): H 6.530 6.530 8.026 -1.496 RESID 67 (M): N 121.502 121.502 119.613 1.889 RESID 67 (M): HA 3.626 3.626 3.902 -0.276 RESID 67 (M): C 172.742 172.742 177.947 -5.205 RESID 67 (M): CA 59.998 59.998 59.648 0.350 RESID 67 (M): CB 32.064 32.064 32.318 -0.254 RESID 67 (M): H 8.299 8.299 7.726 0.573 RESID 68 (R): N 116.824 116.824 115.815 1.009 RESID 68 (R): HA 4.155 4.155 4.298 -0.143 RESID 68 (R): C 171.982 171.982 176.970 -4.988 RESID 68 (R): CA 58.600 58.600 58.031 0.569 RESID 68 (R): CB 31.056 31.056 30.116 0.939 RESID 68 (R): H 6.919 6.919 8.297 -1.378 RESID 69 (T): N 111.292 111.292 109.149 2.143 RESID 69 (T): HA 4.101 4.101 4.290 -0.189 RESID 69 (T): C 174.584 174.584 174.926 -0.342 RESID 69 (T): CA 65.512 65.512 64.043 1.470 RESID 69 (T): CB 68.821 68.821 68.945 -0.124 RESID 69 (T): H 8.020 8.020 7.720 0.300 RESID 70 (M): N 117.481 117.481 118.744 -1.263 RESID 70 (M): HA 4.496 4.496 4.550 -0.054 RESID 70 (M): C 175.015 175.015 176.706 -1.691 RESID 70 (M): CA 56.029 56.029 54.671 1.358 RESID 70 (M): CB 33.013 33.013 33.697 -0.684 RESID 70 (M): H 8.315 8.315 7.911 0.404 RESID 71 (G): N 108.537 108.537 109.591 -1.054 RESID 71 (G): C 176.534 176.534 173.187 3.347 RESID 71 (G): CA 47.209 47.209 45.469 1.740 RESID 71 (G): H 7.352 7.352 7.806 -0.454 RESID 72 (M): N 118.363 118.363 117.618 0.745 RESID 72 (M): HA 4.375 4.375 4.832 -0.457 RESID 72 (M): C 176.034 176.034 175.106 0.928 RESID 72 (M): CA 55.884 55.884 54.175 1.708 RESID 72 (M): CB 35.756 35.756 36.130 -0.374 RESID 72 (M): H 7.888 7.888 7.560 0.328 RESID 73 (N): N 119.052 119.052 122.246 -3.194 RESID 73 (N): HA 4.721 4.721 4.774 -0.053 RESID 73 (N): C 177.307 177.307 173.714 3.593 RESID 73 (N): CA 53.866 53.866 53.149 0.717 RESID 73 (N): CB 39.872 39.872 37.861 2.011 RESID 73 (N): H 8.956 8.956 8.752 0.204 RESID 74 (D): N 118.536 118.536 118.072 0.464 RESID 74 (D): HA 4.876 4.876 4.555 0.321 RESID 74 (D): C 177.595 177.595 174.459 3.136 RESID 74 (D): CA 52.546 52.546 53.624 -1.078 RESID 74 (D): CB 44.043 44.043 40.975 3.068 RESID 74 (D): H 7.831 7.831 7.635 0.196 RESID 75 (C): N 116.378 116.378 117.227 -0.849 RESID 75 (C): HA 4.661 4.661 5.353 -0.692 RESID 75 (C): C 177.301 177.301 175.730 1.571 RESID 75 (C): CA 58.072 58.072 56.494 1.578 RESID 75 (C): CB 29.613 29.613 30.553 -0.940 RESID 75 (C): H 8.527 8.527 8.442 0.085 RESID 76 (V): N 116.516 116.516 115.344 1.172 RESID 76 (V): HA 3.910 3.910 4.283 -0.373 RESID 76 (V): C 175.906 175.906 175.797 0.109 RESID 76 (V): CA 63.823 63.823 62.516 1.307 RESID 76 (V): CB 32.705 32.705 32.904 -0.199 RESID 76 (V): H 7.296 7.296 8.160 -0.864 RESID 77 (R): N 120.435 120.435 120.255 0.180 RESID 77 (R): HA 4.380 4.380 4.506 -0.126 RESID 77 (R): C 175.519 175.519 175.912 -0.393 RESID 77 (R): CA 55.408 55.408 56.264 -0.856 RESID 77 (R): CB 34.212 34.212 31.859 2.353 RESID 77 (R): H 8.923 8.923 8.559 0.364 RESID 78 (S): N 110.315 110.315 114.328 -4.013 RESID 78 (S): HA 4.533 4.533 5.484 -0.951 RESID 78 (S): C 177.603 177.603 172.665 4.938 RESID 78 (S): CA 59.512 59.512 56.676 2.836 RESID 78 (S): CB 65.883 65.883 66.775 -0.892 RESID 78 (S): H 8.100 8.100 8.098 0.002 RESID 79 (C): N 112.901 112.901 115.755 -2.854 RESID 79 (C): HA 6.317 6.317 5.370 0.947 RESID 79 (C): C 179.601 179.601 172.606 6.995 RESID 79 (C): CA 56.479 56.479 57.947 -1.468 RESID 79 (C): CB 32.350 32.350 32.111 0.239 RESID 79 (C): H 9.438 9.438 9.456 -0.018 RESID 80 (R): N 122.877 122.877 120.655 2.222 RESID 80 (R): HA 5.027 5.027 4.583 0.444 RESID 80 (R): C 176.888 176.888 173.522 3.366 RESID 80 (R): CA 54.686 54.686 54.489 0.197 RESID 80 (R): CB 34.686 34.686 34.290 0.396 RESID 80 (R): H 10.005 10.005 8.806 1.199 RESID 81 (M): N 125.699 125.699 122.695 3.004 RESID 81 (M): HA 3.494 3.494 4.355 -0.861 RESID 81 (M): C 176.369 176.369 175.027 1.342 RESID 81 (M): CA 55.587 55.587 55.047 0.540 RESID 81 (M): CB 34.241 34.241 35.061 -0.820 RESID 81 (M): H 9.198 9.198 8.402 0.796 RESID 82 (I): N 131.119 131.119 126.517 4.602 RESID 82 (I): HA 4.034 4.034 4.291 -0.257 RESID 82 (I): CA 58.850 58.850 58.736 0.114 RESID 82 (I): CB 38.193 38.193 37.045 1.148 RESID 82 (I): H 7.744 7.744 8.443 -0.699 RESID 83 (P): HA 4.201 4.201 4.183 0.018 RESID 83 (P): C 176.434 176.434 176.980 -0.546 RESID 83 (P): CA 62.426 62.426 62.233 0.194 RESID 83 (P): CB 32.394 32.394 31.721 0.673 RESID 84 (L): N 120.509 120.509 120.360 0.149 RESID 84 (L): HA 4.240 4.240 4.184 0.056 RESID 84 (L): C 174.899 174.899 176.010 -1.111 RESID 84 (L): CA 54.527 54.527 54.154 0.373 RESID 84 (L): CB 41.560 41.560 39.813 1.747 RESID 84 (L): H 7.873 7.873 8.389 -0.516 RESID 85 (H): N 125.245 125.245 120.658 4.587 RESID 85 (H): HA 4.584 4.584 4.699 -0.115 RESID 85 (H): CA 56.167 56.167 54.894 1.273 RESID 85 (H): CB 32.644 32.644 28.993 3.651 RESID 85 (H): H 8.600 8.600 7.776 0.824 RESID 86 (H): HA 4.761 4.761 4.695 0.066 RESID 86 (H): C 177.250 177.250 174.212 3.038 RESID 86 (H): CA 54.709 54.709 53.707 1.002 RESID 86 (H): CB 29.670 29.670 29.719 -0.049 RESID 86 (H): H 8.500 8.500 8.053 0.447 RESID 87 (G): N 107.909 107.909 110.098 -2.189 RESID 87 (G): C 178.627 178.627 174.133 4.494 RESID 87 (G): CA 44.861 44.861 46.308 -1.447 RESID 87 (G): H 6.662 6.662 8.455 -1.793 RESID 88 (S): N 116.742 116.742 114.533 2.209 RESID 88 (S): HA 4.528 4.528 4.541 -0.013 RESID 88 (S): C 178.527 178.527 172.660 5.867 RESID 88 (S): CA 58.279 58.279 57.393 0.886 RESID 88 (S): CB 64.360 64.360 65.908 -1.548 RESID 88 (S): H 8.235 8.235 7.787 0.448 RESID 89 (F): N 119.985 119.985 119.348 0.637 RESID 89 (F): HA 4.568 4.568 5.122 -0.554 RESID 89 (F): C 176.551 176.551 175.560 0.991 RESID 89 (F): CA 56.735 56.735 58.082 -1.347 RESID 89 (F): CB 41.321 41.321 40.909 0.412 RESID 89 (F): H 8.478 8.478 8.694 -0.216 RESID 90 (K): N 122.179 122.179 128.420 -6.241 RESID 90 (K): HA 5.156 5.156 4.832 0.324 RESID 90 (K): C 177.501 177.501 173.931 3.570 RESID 90 (K): CA 57.812 57.812 56.611 1.201 RESID 90 (K): CB 35.701 35.701 36.129 -0.428 RESID 90 (K): H 9.130 9.130 9.112 0.018 RESID 91 (M): N 127.037 127.037 126.235 0.802 RESID 91 (M): HA 4.835 4.835 5.015 -0.180 RESID 91 (M): C 179.276 179.276 173.925 5.351 RESID 91 (M): CA 54.527 54.527 53.731 0.796 RESID 91 (M): CB 36.920 36.920 36.485 0.435 RESID 91 (M): H 9.202 9.202 8.923 0.279 RESID 92 (R): N 121.520 121.520 126.161 -4.641 RESID 92 (R): HA 4.868 4.868 4.538 0.330 RESID 92 (R): C 177.432 177.432 174.787 2.645 RESID 92 (R): CA 54.998 54.998 55.291 -0.293 RESID 92 (R): CB 34.485 34.485 31.772 2.713 RESID 92 (R): H 8.776 8.776 9.020 -0.244 RESID 93 (L): N 124.749 124.749 124.436 0.313 RESID 93 (L): HA 4.275 4.275 4.506 -0.231 RESID 93 (L): C 176.662 176.662 175.072 1.590 RESID 93 (L): CA 53.696 53.696 53.663 0.033 RESID 93 (L): CB 44.890 44.890 44.854 0.036 RESID 93 (L): H 8.841 8.841 8.795 0.046 RESID 94 (Y): N 116.673 116.673 119.847 -3.174 RESID 94 (Y): HA 5.424 5.424 4.932 0.492 RESID 94 (Y): C 175.232 175.232 175.534 -0.302 RESID 94 (Y): CA 57.061 57.061 57.073 -0.012 RESID 94 (Y): CB 40.363 40.363 41.642 -1.280 RESID 94 (Y): H 8.161 8.161 8.835 -0.674 RESID 95 (E): N 121.556 121.556 123.527 -1.971 RESID 95 (E): HA 4.034 4.034 4.078 -0.044 RESID 95 (E): C 174.587 174.587 176.124 -1.537 RESID 95 (E): CA 58.960 58.960 58.459 0.500 RESID 95 (E): CB 33.524 33.524 30.024 3.500 RESID 95 (E): H 8.537 8.537 8.329 0.208 RESID 96 (H): N 113.214 113.214 116.292 -3.078 RESID 96 (H): HA 5.306 5.306 4.784 0.522 RESID 96 (H): C 175.830 175.830 175.269 0.561 RESID 96 (H): CA 53.146 53.146 53.837 -0.691 RESID 96 (H): CB 33.364 33.364 32.568 0.796 RESID 96 (H): H 8.154 8.154 7.709 0.445 RESID 97 (S): N 115.997 115.997 115.880 0.117 RESID 97 (S): HA 4.196 4.196 4.625 -0.429 RESID 97 (S): C 177.588 177.588 174.909 2.679 RESID 97 (S): CA 59.180 59.180 59.550 -0.370 RESID 97 (S): CB 63.740 63.740 64.125 -0.385 RESID 97 (S): H 8.728 8.728 8.722 0.006 RESID 98 (D): N 116.560 116.560 120.392 -3.832 RESID 98 (D): HA 3.965 3.965 4.242 -0.277 RESID 98 (D): C 176.991 176.991 175.949 1.042 RESID 98 (D): CA 56.873 56.873 56.916 -0.043 RESID 98 (D): CB 39.514 39.514 39.399 0.115 RESID 98 (D): H 9.714 9.714 8.797 0.917 RESID 99 (M): N 112.109 112.109 120.179 -8.070 RESID 99 (M): HA 2.689 2.689 3.971 -1.282 RESID 99 (M): C 176.133 176.133 174.379 1.754 RESID 99 (M): CA 56.596 56.596 54.643 1.953 RESID 99 (M): CB 27.203 27.203 33.846 -6.643 RESID 99 (M): H 8.425 8.425 7.982 0.443 RESID 100 (G): N 104.572 104.572 107.099 -2.527 RESID 100 (G): C 177.855 177.855 174.352 3.503 RESID 100 (G): CA 44.345 44.345 43.890 0.455 RESID 100 (G): H 6.670 6.670 7.482 -0.812 RESID 101 (G): N 105.792 105.792 108.025 -2.233 RESID 101 (G): C 177.525 177.525 173.826 3.699 RESID 101 (G): CA 45.106 45.106 44.548 0.558 RESID 101 (G): H 8.446 8.446 8.244 0.202 RESID 102 (R): N 121.688 121.688 123.076 -1.388 RESID 102 (R): HA 3.998 3.998 4.440 -0.442 RESID 102 (R): C 177.803 177.803 175.985 1.818 RESID 102 (R): CA 58.368 58.368 54.934 3.434 RESID 102 (R): CB 31.684 31.684 31.337 0.347 RESID 102 (R): H 8.785 8.785 8.074 0.711 RESID 103 (M): N 122.371 122.371 122.598 -0.227 RESID 103 (M): HA 4.754 4.754 4.744 0.010 RESID 103 (M): C 175.490 175.490 175.259 0.231 RESID 103 (M): CA 53.993 53.993 54.476 -0.483 RESID 103 (M): CB 34.860 34.860 32.671 2.189 RESID 103 (M): H 7.905 7.905 8.459 -0.554 RESID 104 (M): N 127.629 127.629 123.797 3.832 RESID 104 (M): HA 4.318 4.318 4.581 -0.263 RESID 104 (M): C 177.870 177.870 174.850 3.020 RESID 104 (M): CA 54.080 54.080 54.479 -0.399 RESID 104 (M): CB 35.315 35.315 35.200 0.115 RESID 104 (M): H 8.796 8.796 8.117 0.679 RESID 105 (E): N 123.753 123.753 122.723 1.030 RESID 105 (E): HA 4.846 4.846 4.820 0.026 RESID 105 (E): C 176.871 176.871 175.464 1.407 RESID 105 (E): CA 55.688 55.688 55.390 0.298 RESID 105 (E): CB 33.515 33.515 31.416 2.099 RESID 105 (E): H 8.467 8.467 8.514 -0.047 RESID 106 (L): N 125.076 125.076 125.579 -0.503 RESID 106 (L): HA 4.888 4.888 4.874 0.014 RESID 106 (L): C 175.666 175.666 175.038 0.628 RESID 106 (L): CA 54.900 54.900 54.145 0.755 RESID 106 (L): CB 46.797 46.797 44.697 2.100 RESID 106 (L): H 8.933 8.933 8.989 -0.056 RESID 107 (M): N 120.889 120.889 123.574 -2.685 RESID 107 (M): HA 5.152 5.152 4.939 0.213 RESID 107 (M): C 177.873 177.873 174.150 3.723 RESID 107 (M): CA 55.430 55.430 55.196 0.235 RESID 107 (M): CB 35.107 35.107 33.547 1.560 RESID 107 (M): H 9.099 9.099 9.047 0.052 RESID 108 (D): N 120.261 120.261 116.602 3.659 RESID 108 (D): HA 4.449 4.449 4.843 -0.394 RESID 108 (D): C 178.998 178.998 174.620 4.378 RESID 108 (D): CA 51.953 51.953 52.090 -0.137 RESID 108 (D): CB 43.335 43.335 43.388 -0.053 RESID 108 (D): H 7.874 7.874 7.917 -0.043 RESID 109 (D): N 115.191 115.191 119.804 -4.613 RESID 109 (D): HA 4.838 4.838 4.731 0.107 RESID 109 (D): C 174.768 174.768 175.867 -1.099 RESID 109 (D): CA 55.106 55.106 54.692 0.414 RESID 109 (D): CB 41.058 41.058 41.296 -0.238 RESID 109 (D): H 8.065 8.065 8.491 -0.426 RESID 110 (C): N 120.716 120.716 124.219 -3.503 RESID 110 (C): HA 5.139 5.139 4.974 0.165 RESID 110 (C): CA 55.817 55.817 55.333 0.484 RESID 110 (C): CB 29.730 29.730 29.333 0.397 RESID 110 (C): H 9.583 9.583 8.489 1.094 RESID 111 (P): HA 3.971 3.971 3.940 0.031 RESID 111 (P): CA 64.144 64.144 64.025 0.119 RESID 111 (P): CB 31.909 31.909 32.261 -0.352 RESID 112 (N): N 116.300 116.300 115.449 0.851 RESID 112 (N): HA 4.775 4.775 4.902 -0.127 RESID 112 (N): C 175.948 175.948 175.096 0.852 RESID 112 (N): CA 54.121 54.121 52.398 1.723 RESID 112 (N): CB 38.709 38.709 39.656 -0.947 RESID 112 (N): H 7.385 7.385 7.660 -0.275 RESID 113 (L): N 129.895 129.895 123.781 6.114 RESID 113 (L): HA 4.157 4.157 4.223 -0.066 RESID 113 (L): C 173.709 173.709 178.223 -4.514 RESID 113 (L): CA 58.889 58.889 57.919 0.970 RESID 113 (L): CB 42.451 42.451 42.717 -0.266 RESID 113 (L): H 8.154 8.154 8.495 -0.341 RESID 114 (M): N 120.939 120.939 118.944 1.995 RESID 114 (M): HA 4.204 4.204 4.071 0.133 RESID 114 (M): C 171.942 171.942 177.110 -5.168 RESID 114 (M): CA 58.354 58.354 58.936 -0.582 RESID 114 (M): CB 31.118 31.118 32.197 -1.079 RESID 114 (M): H 8.421 8.421 8.256 0.165 RESID 115 (D): N 119.204 119.204 116.435 2.769 RESID 115 (D): HA 4.273 4.273 4.457 -0.184 RESID 115 (D): C 174.228 174.228 177.458 -3.230 RESID 115 (D): CA 56.737 56.737 56.233 0.504 RESID 115 (D): CB 40.621 40.621 40.215 0.406 RESID 115 (D): H 7.695 7.695 8.217 -0.522 RESID 116 (R): N 116.937 116.937 118.666 -1.729 RESID 116 (R): HA 4.058 4.058 4.079 -0.021 RESID 116 (R): C 174.084 174.084 177.576 -3.492 RESID 116 (R): CA 57.839 57.839 58.481 -0.642 RESID 116 (R): CB 32.099 32.099 30.894 1.205 RESID 116 (R): H 7.118 7.118 7.330 -0.212 RESID 117 (F): N 113.914 113.914 114.659 -0.745 RESID 117 (F): HA 5.125 5.125 4.718 0.407 RESID 117 (F): C 175.681 175.681 174.326 1.355 RESID 117 (F): CA 57.040 57.040 58.055 -1.015 RESID 117 (F): CB 41.881 41.881 39.663 2.218 RESID 117 (F): H 8.641 8.641 8.029 0.612 RESID 118 (N): N 117.137 117.137 114.709 2.428 RESID 118 (N): HA 4.846 4.846 4.622 0.224 RESID 118 (N): C 177.553 177.553 174.318 3.235 RESID 118 (N): CA 55.038 55.038 54.021 1.017 RESID 118 (N): CB 38.049 38.049 36.681 1.368 RESID 118 (N): H 8.478 8.478 7.951 0.527 RESID 119 (M): N 114.316 114.316 113.016 1.300 RESID 119 (M): HA 4.386 4.386 4.698 -0.312 RESID 119 (M): C 178.321 178.321 173.900 4.421 RESID 119 (M): CA 55.950 55.950 54.813 1.137 RESID 119 (M): CB 37.233 37.233 35.429 1.804 RESID 119 (M): H 7.286 7.286 7.254 0.032 RESID 120 (S): N 111.310 111.310 116.114 -4.804 RESID 120 (S): HA 4.682 4.682 4.860 -0.178 RESID 120 (S): C 179.047 179.047 173.235 5.812 RESID 120 (S): CA 57.435 57.435 58.211 -0.776 RESID 120 (S): CB 65.594 65.594 64.189 1.405 RESID 120 (S): H 8.361 8.361 8.417 -0.056 RESID 121 (D): N 120.422 120.422 122.332 -1.910 RESID 121 (D): HA 5.082 5.082 5.520 -0.438 RESID 121 (D): C 177.532 177.532 174.567 2.965 RESID 121 (D): CA 53.630 53.630 53.272 0.358 RESID 121 (D): CB 43.513 43.513 42.712 0.801 RESID 121 (D): H 6.829 6.829 7.388 -0.559 RESID 122 (F): N 120.611 120.611 120.136 0.475 RESID 122 (F): HA 4.695 4.695 4.740 -0.045 RESID 122 (F): C 177.316 177.316 176.448 0.868 RESID 122 (F): CA 57.660 57.660 55.844 1.816 RESID 122 (F): CB 40.871 40.871 40.446 0.425 RESID 122 (F): H 8.376 8.376 8.575 -0.199 RESID 123 (H): N 116.193 116.193 121.433 -5.240 RESID 123 (H): HA 4.765 4.765 5.080 -0.315 RESID 123 (H): C 176.431 176.431 174.787 1.644 RESID 123 (H): CA 57.604 57.604 55.864 1.740 RESID 123 (H): CB 33.280 33.280 31.089 2.191 RESID 123 (H): H 7.577 7.577 8.655 -1.078 RESID 124 (S): N 107.332 107.332 113.423 -6.091 RESID 124 (S): HA 4.698 4.698 5.247 -0.549 RESID 124 (S): C 178.179 178.179 172.584 5.595 RESID 124 (S): CA 59.556 59.556 57.356 2.200 RESID 124 (S): CB 65.667 65.667 64.804 0.863 RESID 124 (S): H 8.256 8.256 8.274 -0.018 RESID 125 (C): N 113.874 113.874 121.629 -7.755 RESID 125 (C): HA 5.551 5.551 5.423 0.128 RESID 125 (C): C 179.655 179.655 172.792 6.863 RESID 125 (C): CA 57.871 57.871 58.052 -0.181 RESID 125 (C): CB 30.586 30.586 32.560 -1.974 RESID 125 (C): H 9.561 9.561 8.872 0.689 RESID 126 (H): N 124.829 124.829 119.948 4.881 RESID 126 (H): HA 5.481 5.481 5.255 0.226 RESID 126 (H): C 176.575 176.575 173.350 3.225 RESID 126 (H): CA 53.307 53.307 55.130 -1.823 RESID 126 (H): CB 35.123 35.123 33.795 1.328 RESID 126 (H): H 9.858 9.858 9.177 0.681 RESID 127 (V): N 128.620 128.620 126.253 2.367 RESID 127 (V): HA 3.874 3.874 4.512 -0.638 RESID 127 (V): C 176.660 176.660 175.259 1.401 RESID 127 (V): CA 63.485 63.485 60.908 2.577 RESID 127 (V): CB 30.999 30.999 33.385 -2.386 RESID 127 (V): H 9.408 9.408 8.218 1.190 RESID 128 (M): N 129.466 129.466 123.858 5.608 RESID 128 (M): HA 3.930 3.930 4.746 -0.816 RESID 128 (M): C 176.093 176.093 176.399 -0.306 RESID 128 (M): CA 58.109 58.109 56.025 2.084 RESID 128 (M): CB 34.019 34.019 32.792 1.227 RESID 128 (M): H 7.906 7.906 8.746 -0.840 RESID 129 (D): N 116.435 116.435 114.821 1.614 RESID 129 (D): HA 4.832 4.832 4.622 0.210 RESID 129 (D): C 174.959 174.959 174.516 0.443 RESID 129 (D): CA 54.180 54.180 54.396 -0.216 RESID 129 (D): CB 45.131 45.131 42.786 2.345 RESID 129 (D): H 8.349 8.349 7.596 0.753 RESID 130 (G): N 113.062 113.062 105.254 7.808 RESID 130 (G): C 183.642 183.642 172.396 11.246 RESID 130 (G): CA 44.472 44.472 44.362 0.110 RESID 130 (G): H 8.479 8.479 7.979 0.500 RESID 131 (H): N 114.389 114.389 118.267 -3.878 RESID 131 (H): HA 5.002 5.002 4.706 0.296 RESID 131 (H): C 176.470 176.470 173.832 2.638 RESID 131 (H): CA 56.318 56.318 54.764 1.554 RESID 131 (H): CB 34.035 34.035 32.113 1.922 RESID 131 (H): H 6.228 6.228 8.166 -1.938 RESID 132 (W): N 122.333 122.333 124.385 -2.052 RESID 132 (W): HA 5.135 5.135 5.012 0.123 RESID 132 (W): C 177.557 177.557 174.467 3.090 RESID 132 (W): CA 56.896 56.896 55.908 0.988 RESID 132 (W): CB 33.795 33.795 31.289 2.506 RESID 132 (W): H 8.838 8.838 8.670 0.168 RESID 133 (L): N 121.883 121.883 125.174 -3.291 RESID 133 (L): HA 5.122 5.122 4.649 0.473 RESID 133 (L): C 176.457 176.457 174.782 1.675 RESID 133 (L): CA 53.536 53.536 53.640 -0.104 RESID 133 (L): CB 46.570 46.570 43.774 2.796 RESID 133 (L): H 9.403 9.403 9.017 0.386 RESID 134 (V): N 123.013 123.013 126.521 -3.508 RESID 134 (V): HA 4.559 4.559 4.466 0.093 RESID 134 (V): C 177.780 177.780 174.681 3.099 RESID 134 (V): CA 60.949 60.949 61.047 -0.098 RESID 134 (V): CB 34.089 34.089 34.455 -0.366 RESID 134 (V): H 8.948 8.948 8.761 0.187 RESID 135 (Y): N 122.405 122.405 124.962 -2.557 RESID 135 (Y): HA 5.540 5.540 4.780 0.760 RESID 135 (Y): C 172.456 172.456 175.936 -3.480 RESID 135 (Y): CA 55.997 55.997 56.749 -0.752 RESID 135 (Y): CB 39.745 39.745 40.323 -0.578 RESID 135 (Y): H 9.068 9.068 9.497 -0.429 RESID 136 (E): N 121.335 121.335 124.063 -2.728 RESID 136 (E): HA 4.103 4.103 4.292 -0.189 RESID 136 (E): C 176.022 176.022 176.551 -0.529 RESID 136 (E): CA 59.896 59.896 59.343 0.553 RESID 136 (E): CB 32.927 32.927 30.706 2.221 RESID 136 (E): H 9.360 9.360 8.521 0.839 RESID 137 (Q): N 111.530 111.530 115.862 -4.332 RESID 137 (Q): HA 4.967 4.967 4.818 0.149 RESID 137 (Q): CA 52.833 52.833 52.531 0.302 RESID 137 (Q): CB 29.142 29.142 31.759 -2.617 RESID 137 (Q): H 7.808 7.808 8.171 -0.363 RESID 138 (P): HA 4.142 4.142 4.321 -0.179 RESID 138 (P): C 176.607 176.607 177.060 -0.453 RESID 138 (P): CA 62.461 62.461 63.279 -0.818 RESID 138 (P): CB 33.193 33.193 32.572 0.622 RESID 139 (N): N 113.240 113.240 115.118 -1.878 RESID 139 (N): HA 3.356 3.356 4.070 -0.714 RESID 139 (N): C 177.996 177.996 173.864 4.132 RESID 139 (N): CA 54.247 54.247 54.065 0.182 RESID 139 (N): CB 36.635 36.635 37.782 -1.147 RESID 139 (N): H 9.683 9.683 8.094 1.589 RESID 140 (Y): N 113.289 113.289 109.623 3.666 RESID 140 (Y): HA 2.760 2.760 3.115 -0.355 RESID 140 (Y): C 176.488 176.488 174.697 1.791 RESID 140 (Y): CA 55.296 55.296 58.213 -2.917 RESID 140 (Y): CB 33.960 33.960 34.666 -0.706 RESID 140 (Y): H 8.000 8.000 7.568 0.432 RESID 141 (T): N 108.766 108.766 109.041 -0.275 RESID 141 (T): HA 4.697 4.697 4.772 -0.075 RESID 141 (T): C 178.578 178.578 173.819 4.759 RESID 141 (T): CA 60.128 60.128 60.081 0.047 RESID 141 (T): CB 72.848 72.848 72.223 0.625 RESID 141 (T): H 6.280 6.280 7.532 -1.252 RESID 142 (G): N 106.121 106.121 108.181 -2.060 RESID 142 (G): C 177.117 177.117 173.430 3.687 RESID 142 (G): CA 44.167 44.167 44.751 -0.584 RESID 142 (G): H 8.285 8.285 8.354 -0.069 RESID 143 (R): N 120.212 120.212 120.787 -0.575 RESID 143 (R): HA 3.936 3.936 3.816 0.120 RESID 143 (R): C 177.580 177.580 175.959 1.621 RESID 143 (R): CA 58.120 58.120 56.796 1.324 RESID 143 (R): CB 31.156 31.156 29.869 1.287 RESID 143 (R): H 8.583 8.583 8.459 0.124 RESID 144 (Q): N 119.516 119.516 121.861 -2.345 RESID 144 (Q): HA 4.891 4.891 4.703 0.188 RESID 144 (Q): C 176.985 176.985 175.175 1.810 RESID 144 (Q): CA 53.322 53.322 55.038 -1.716 RESID 144 (Q): CB 32.645 32.645 29.765 2.880 RESID 144 (Q): H 7.552 7.552 7.950 -0.398 RESID 145 (F): N 114.745 114.745 122.524 -7.779 RESID 145 (F): HA 4.657 4.657 4.825 -0.168 RESID 145 (F): C 176.969 176.969 174.692 2.277 RESID 145 (F): CA 55.906 55.906 56.649 -0.743 RESID 145 (F): CB 42.267 42.267 42.046 0.221 RESID 145 (F): H 8.696 8.696 8.802 -0.106 RESID 146 (Y): N 124.271 124.271 126.804 -2.533 RESID 146 (Y): HA 5.274 5.274 4.834 0.440 RESID 146 (Y): C 176.212 176.212 174.523 1.689 RESID 146 (Y): CA 55.740 55.740 58.163 -2.423 RESID 146 (Y): CB 38.234 38.234 38.636 -0.402 RESID 146 (Y): H 8.915 8.915 9.019 -0.104 RESID 147 (L): N 103.207 103.207 129.454 -26.247 RESID 147 (L): HA 4.391 4.391 4.600 -0.209 RESID 147 (L): C 178.198 178.198 175.469 2.729 RESID 147 (L): CA 54.969 54.969 54.014 0.955 RESID 147 (L): CB 44.145 44.145 42.943 1.202 RESID 147 (L): H 9.229 9.229 8.622 0.607 RESID 148 (R): N 120.815 120.815 123.099 -2.284 RESID 148 (R): HA 4.579 4.579 5.112 -0.533 RESID 148 (R): CA 52.994 52.994 52.520 0.474 RESID 148 (R): CB 29.256 29.256 30.078 -0.822 RESID 148 (R): H 6.955 6.955 9.111 -2.156 RESID 149 (P): HA 4.186 4.186 4.075 0.111 RESID 149 (P): C 175.154 175.154 176.768 -1.614 RESID 149 (P): CA 64.855 64.855 63.366 1.489 RESID 149 (P): CB 31.637 31.637 32.051 -0.414 RESID 150 (G): N 111.695 111.695 107.058 4.637 RESID 150 (G): C 179.740 179.740 171.676 8.064 RESID 150 (G): CA 44.613 44.613 44.223 0.390 RESID 150 (G): H 8.965 8.965 7.635 1.330 RESID 151 (E): N 118.822 118.822 120.133 -1.311 RESID 151 (E): HA 4.323 4.323 4.622 -0.299 RESID 151 (E): C 176.078 176.078 174.882 1.196 RESID 151 (E): CA 56.553 56.553 55.367 1.186 RESID 151 (E): CB 31.878 31.878 31.797 0.081 RESID 151 (E): H 8.403 8.403 8.108 0.295 RESID 152 (Y): N 123.055 123.055 122.748 0.307 RESID 152 (Y): HA 4.740 4.740 4.862 -0.122 RESID 152 (Y): C 176.413 176.413 176.349 0.064 RESID 152 (Y): CA 56.970 56.970 57.584 -0.614 RESID 152 (Y): CB 38.774 38.774 40.804 -2.030 RESID 152 (Y): H 8.859 8.859 9.341 -0.482 RESID 153 (R): N 124.271 124.271 120.171 4.100 RESID 153 (R): HA 4.016 4.016 4.705 -0.689 RESID 153 (R): C 176.727 176.727 175.709 1.018 RESID 153 (R): CA 60.204 60.204 56.025 4.179 RESID 153 (R): CB 30.340 30.340 32.899 -2.559 RESID 153 (R): H 8.882 8.882 9.843 -0.961 RESID 154 (S): N 111.500 111.500 112.120 -0.620 RESID 154 (S): HA 5.194 5.194 4.580 0.614 RESID 154 (S): C 176.379 176.379 173.445 2.934 RESID 154 (S): CA 56.894 56.894 56.622 0.272 RESID 154 (S): CB 66.352 66.352 64.801 1.551 RESID 154 (S): H 8.070 8.070 7.983 0.087 RESID 155 (Y): N 119.386 119.386 120.605 -1.219 RESID 155 (Y): HA 1.163 1.163 3.300 -2.137 RESID 155 (Y): C 174.639 174.639 176.415 -1.776 RESID 155 (Y): CA 57.369 57.369 60.052 -2.683 RESID 155 (Y): CB 38.399 38.399 37.371 1.028 RESID 155 (Y): H 7.638 7.638 7.376 0.262 RESID 156 (N): N 119.038 119.038 113.792 5.246 RESID 156 (N): HA 4.120 4.120 4.488 -0.368 RESID 156 (N): C 172.889 172.889 174.991 -2.102 RESID 156 (N): CA 55.596 55.596 53.123 2.473 RESID 156 (N): CB 38.621 38.621 37.530 1.091 RESID 156 (N): H 6.819 6.819 7.776 -0.957 RESID 157 (D): N 118.338 118.338 121.103 -2.765 RESID 157 (D): HA 4.581 4.581 4.519 0.062 RESID 157 (D): C 173.908 173.908 176.800 -2.892 RESID 157 (D): CA 57.382 57.382 56.935 0.446 RESID 157 (D): CB 41.627 41.627 41.431 0.196 RESID 157 (D): H 7.791 7.791 7.579 0.212 RESID 158 (W): N 114.610 114.610 118.375 -3.765 RESID 158 (W): HA 5.334 5.334 4.930 0.404 RESID 158 (W): C 175.711 175.711 176.675 -0.964 RESID 158 (W): CA 57.069 57.069 56.661 0.408 RESID 158 (W): CB 28.119 28.119 28.884 -0.765 RESID 158 (W): H 7.000 7.000 6.873 0.127 RESID 159 (G): N 108.647 108.647 108.248 0.399 RESID 159 (G): C 175.991 175.991 174.306 1.685 RESID 159 (G): CA 45.732 45.732 45.427 0.305 RESID 159 (G): H 7.588 7.588 7.860 -0.272 RESID 160 (G): N 107.348 107.348 105.379 1.969 RESID 160 (G): C 178.604 178.604 172.806 5.798 RESID 160 (G): CA 45.356 45.356 43.005 2.350 RESID 160 (G): H 7.326 7.326 7.258 0.068 RESID 161 (V): N 118.047 118.047 115.244 2.803 RESID 161 (V): HA 4.252 4.252 4.383 -0.131 RESID 161 (V): C 175.118 175.118 174.411 0.707 RESID 161 (V): CA 63.303 63.303 62.422 0.881 RESID 161 (V): CB 32.835 32.835 33.700 -0.865 RESID 161 (V): H 8.697 8.697 8.427 0.270 RESID 162 (T): N 111.630 111.630 110.530 1.100 RESID 162 (T): HA 3.659 3.659 4.265 -0.606 RESID 162 (T): C 179.191 179.191 174.216 4.975 RESID 162 (T): CA 59.431 59.431 60.269 -0.838 RESID 162 (T): CB 71.935 71.935 71.329 0.605 RESID 162 (T): H 7.864 7.864 7.416 0.448 RESID 163 (S): N 112.275 112.275 112.741 -0.466 RESID 163 (S): HA 4.018 4.018 4.708 -0.690 RESID 163 (S): C 178.307 178.307 174.403 3.904 RESID 163 (S): CA 57.968 57.968 57.830 0.139 RESID 163 (S): CB 63.093 63.093 64.357 -1.264 RESID 163 (S): H 7.502 7.502 8.611 -1.109 RESID 164 (R): N 122.770 122.770 123.480 -0.710 RESID 164 (R): HA 4.425 4.425 4.613 -0.188 RESID 164 (R): C 175.003 175.003 175.134 -0.131 RESID 164 (R): CA 57.137 57.137 56.928 0.209 RESID 164 (R): CB 30.453 30.453 28.893 1.560 RESID 164 (R): H 7.578 7.578 8.279 -0.701 RESID 165 (M): N 122.454 122.454 123.922 -1.468 RESID 165 (M): HA 4.620 4.620 4.910 -0.290 RESID 165 (M): C 177.244 177.244 175.643 1.601 RESID 165 (M): CA 56.192 56.192 55.416 0.777 RESID 165 (M): CB 37.269 37.269 33.905 3.364 RESID 165 (M): H 8.480 8.480 8.618 -0.138 RESID 166 (G): N 107.987 107.987 110.408 -2.421 RESID 166 (G): C 177.648 177.648 173.418 4.230 RESID 166 (G): CA 45.692 45.692 44.686 1.006 RESID 166 (G): H 9.046 9.046 8.481 0.565 RESID 167 (S): N 113.024 113.024 115.873 -2.849 RESID 167 (S): HA 4.562 4.562 5.710 -1.148 RESID 167 (S): C 179.104 179.104 172.761 6.343 RESID 167 (S): CA 58.729 58.729 56.284 2.445 RESID 167 (S): CB 64.816 64.816 65.530 -0.714 RESID 167 (S): H 8.257 8.257 7.968 0.289 RESID 168 (I): N 118.927 118.927 122.731 -3.804 RESID 168 (I): HA 5.508 5.508 5.130 0.378 RESID 168 (I): C 177.783 177.783 173.947 3.836 RESID 168 (I): CA 61.161 61.161 60.864 0.297 RESID 168 (I): CB 44.210 44.210 43.259 0.951 RESID 168 (I): H 8.922 8.922 9.069 -0.147 RESID 169 (R): N 124.820 124.820 124.369 0.451 RESID 169 (R): HA 5.045 5.045 5.019 0.026 RESID 169 (R): C 177.350 177.350 174.239 3.111 RESID 169 (R): CA 54.185 54.185 54.523 -0.338 RESID 169 (R): CB 34.991 34.991 35.132 -0.141 RESID 169 (R): H 9.757 9.757 9.537 0.220 RESID 170 (R): N 122.951 122.951 126.190 -3.239 RESID 170 (R): HA 3.265 3.265 3.974 -0.709 RESID 170 (R): C 174.373 174.373 175.445 -1.072 RESID 170 (R): CA 55.170 55.170 53.956 1.214 RESID 170 (R): CB 30.150 30.150 28.782 1.368 RESID 170 (R): H 8.552 8.552 8.188 0.364 RESID 171 (I): N 123.280 123.280 125.951 -2.671 RESID 171 (I): HA 3.802 3.802 3.851 -0.049 RESID 171 (I): C 177.088 177.088 175.602 1.486 RESID 171 (I): CA 62.561 62.561 62.249 0.312 RESID 171 (I): CB 36.326 36.326 36.647 -0.321 RESID 171 (I): H 8.424 8.424 8.207 0.217 RESID 172 (T): N 117.270 117.270 124.662 -7.392 RESID 172 (T): HA 4.558 4.558 4.214 0.344 RESID 172 (T): C 177.651 177.651 174.024 3.627 RESID 172 (T): CA 60.095 60.095 61.982 -1.887 RESID 172 (T): CB 70.040 70.040 67.579 2.461 RESID 172 (T): H 7.299 7.299 8.186 -0.887 RESID 173 (D): N 121.598 121.598 123.939 -2.341 RESID 173 (D): HA 4.445 4.445 4.854 -0.409 RESID 173 (D): C 177.041 177.041 175.687 1.354 RESID 173 (D): CA 55.010 55.010 54.040 0.970 RESID 173 (D): CB 41.524 41.524 41.678 -0.154 RESID 173 (D): H 8.477 8.477 7.988 0.489 N HA C CA CB H RESID 3 (K): 0.231 0.412 5.486 1.663 -0.917 0.307 RESID 4 (I): 5.013 -0.221 7.556 -0.526 -0.789 0.528 RESID 5 (I): -2.846 -0.439 2.469 1.196 0.202 0.103 RESID 6 (F): -0.509 -0.202 1.641 -0.241 0.356 -0.672 RESID 7 (Y): 0.911 0.086 -1.534 0.003 -3.140 -0.450 RESID 8 (E): -0.566 -0.067 -1.935 1.750 1.347 -0.017 RESID 9 (D): -6.092 0.595 ----- -1.689 2.032 0.087 RESID 11 (N): ----- -1.469 ----- 3.499 -2.558 ----- RESID 13 (G): ----- ----- 4.149 -0.049 ----- ----- RESID 14 (G): -4.037 ----- 2.036 -0.085 ----- 0.312 RESID 15 (R): -4.483 -0.263 0.633 0.943 0.418 0.172 RESID 16 (Y): -6.922 0.606 2.027 -0.230 1.329 -0.606 RESID 17 (H): -1.190 0.089 4.284 -0.025 0.226 0.060 RESID 18 (E): 1.429 0.015 1.151 -0.300 2.063 -0.115 RESID 19 (C): -2.484 -0.080 3.920 0.540 -0.964 0.088 RESID 20 (M): 4.947 0.659 1.897 -0.654 -0.662 0.079 RESID 21 (S): 65.454 -0.069 6.252 0.741 0.263 0.159 RESID 22 (D): -2.121 0.336 -2.189 1.075 0.849 -0.075 RESID 23 (C): 1.103 0.026 2.932 2.141 -1.397 0.346 RESID 24 (A): 1.788 -0.461 -0.177 2.225 0.189 0.406 RESID 25 (D): -4.477 -0.043 -0.653 0.235 -1.145 0.006 RESID 26 (L): 1.928 -0.243 -3.253 1.056 0.068 -0.457 RESID 27 (H): -1.373 0.257 -0.181 -1.428 -1.435 0.453 RESID 28 (S): -0.009 -0.299 1.378 -0.511 -0.231 -0.594 RESID 29 (Y): -0.221 0.235 0.304 -2.195 0.967 -0.278 RESID 30 (F): 0.782 -0.034 3.328 -0.127 -0.506 -0.178 RESID 31 (N): -3.361 0.474 2.147 0.914 0.933 0.269 RESID 32 (R): -0.198 0.010 4.467 -0.657 -1.017 0.142 RESID 33 (C): -0.825 0.278 2.480 0.454 -0.922 -0.534 RESID 34 (H): 1.424 0.727 2.169 0.440 1.825 -0.323 RESID 35 (S): -1.375 -0.062 6.611 3.332 0.970 0.460 RESID 36 (I): -5.015 0.832 2.499 0.192 3.140 -0.277 RESID 37 (R): 0.584 0.085 2.412 0.853 1.094 0.545 RESID 38 (V): -2.837 -0.016 -0.717 -0.075 -0.293 0.270 RESID 39 (E): -0.139 -0.179 -1.221 0.347 0.962 -0.309 RESID 40 (S): -1.633 -0.130 4.981 -0.415 0.357 0.414 RESID 41 (G): -4.146 ----- 7.297 -0.177 ----- 0.156 RESID 42 (C): -7.895 0.107 5.814 -1.585 -0.333 -0.582 RESID 43 (F): -3.300 0.458 5.486 -0.738 1.029 0.061 RESID 44 (M): -6.112 0.539 0.559 0.141 -1.394 0.871 RESID 45 (V): -5.437 0.620 4.265 -0.286 0.022 0.643 RESID 46 (Y): -5.436 0.773 -2.557 -0.706 -1.322 -1.281 RESID 47 (D): -2.724 0.212 0.237 -0.987 -0.928 0.038 RESID 48 (R): -0.599 0.104 0.459 -0.025 0.889 -0.293 RESID 49 (T): -3.272 -0.504 2.464 -0.241 1.025 -0.026 RESID 50 (N): -6.440 -0.204 4.600 0.678 -0.156 1.444 RESID 51 (F): 1.780 -0.176 2.542 -2.123 0.621 -0.329 RESID 52 (M): 0.151 -0.161 1.969 -0.064 -1.952 -0.997 RESID 53 (G): -3.615 ----- 1.105 -0.155 ----- -0.303 RESID 54 (R): 1.612 0.174 1.512 0.170 0.924 0.398 RESID 55 (Q): -3.334 0.362 1.467 -1.320 0.969 -0.443 RESID 56 (Y): -4.313 -0.267 3.068 0.209 -0.595 -0.002 RESID 57 (F): 0.711 0.386 2.232 1.307 0.951 -0.262 RESID 58 (L): -0.406 -0.194 2.209 0.448 1.630 0.620 RESID 59 (R): -3.806 0.122 -0.288 -0.430 0.300 -1.328 RESID 60 (R): -0.679 0.070 -0.100 0.163 1.175 0.261 RESID 61 (G): -1.191 ----- 8.860 -0.092 ----- 0.618 RESID 62 (E): -2.443 -0.063 0.952 0.493 0.985 -0.213 RESID 63 (Y): -6.263 0.182 ----- -0.882 -0.748 -0.159 RESID 64 (P): ----- -0.282 ----- 0.939 -0.016 ----- RESID 65 (D): 5.826 -0.312 -0.764 0.218 -4.746 1.009 RESID 66 (Y): 4.845 -0.477 -0.353 3.269 -2.223 -1.496 RESID 67 (M): 1.889 -0.276 -5.205 0.350 -0.254 0.573 RESID 68 (R): 1.009 -0.143 -4.988 0.569 0.939 -1.378 RESID 69 (T): 2.143 -0.189 -0.342 1.470 -0.124 0.300 RESID 70 (M): -1.263 -0.054 -1.691 1.358 -0.684 0.404 RESID 71 (G): -1.054 ----- 3.347 1.740 ----- -0.454 RESID 72 (M): 0.745 -0.457 0.928 1.708 -0.374 0.328 RESID 73 (N): -3.194 -0.053 3.593 0.717 2.011 0.204 RESID 74 (D): 0.464 0.321 3.136 -1.078 3.068 0.196 RESID 75 (C): -0.849 -0.692 1.571 1.578 -0.940 0.085 RESID 76 (V): 1.172 -0.373 0.109 1.307 -0.199 -0.864 RESID 77 (R): 0.180 -0.126 -0.393 -0.856 2.353 0.364 RESID 78 (S): -4.013 -0.951 4.938 2.836 -0.892 0.002 RESID 79 (C): -2.854 0.947 6.995 -1.468 0.239 -0.018 RESID 80 (R): 2.222 0.444 3.366 0.197 0.396 1.199 RESID 81 (M): 3.004 -0.861 1.342 0.540 -0.820 0.796 RESID 82 (I): 4.602 -0.257 ----- 0.114 1.148 -0.699 RESID 83 (P): ----- 0.018 -0.546 0.194 0.673 ----- RESID 84 (L): 0.149 0.056 -1.111 0.373 1.747 -0.516 RESID 85 (H): 4.587 -0.115 ----- 1.273 3.651 0.824 RESID 86 (H): ----- 0.066 3.038 1.002 -0.049 0.447 RESID 87 (G): -2.189 ----- 4.494 -1.447 ----- -1.793 RESID 88 (S): 2.209 -0.013 5.867 0.886 -1.548 0.448 RESID 89 (F): 0.637 -0.554 0.991 -1.347 0.412 -0.216 RESID 90 (K): -6.241 0.324 3.570 1.201 -0.428 0.018 RESID 91 (M): 0.802 -0.180 5.351 0.796 0.435 0.279 RESID 92 (R): -4.641 0.330 2.645 -0.293 2.713 -0.244 RESID 93 (L): 0.313 -0.231 1.590 0.033 0.036 0.046 RESID 94 (Y): -3.174 0.492 -0.302 -0.012 -1.280 -0.674 RESID 95 (E): -1.971 -0.044 -1.537 0.500 3.500 0.208 RESID 96 (H): -3.078 0.522 0.561 -0.691 0.796 0.445 RESID 97 (S): 0.117 -0.429 2.679 -0.370 -0.385 0.006 RESID 98 (D): -3.832 -0.277 1.042 -0.043 0.115 0.917 RESID 99 (M): -8.070 -1.282 1.754 1.953 -6.643 0.443 RESID 100 (G): -2.527 ----- 3.503 0.455 ----- -0.812 RESID 101 (G): -2.233 ----- 3.699 0.558 ----- 0.202 RESID 102 (R): -1.388 -0.442 1.818 3.434 0.347 0.711 RESID 103 (M): -0.227 0.010 0.231 -0.483 2.189 -0.554 RESID 104 (M): 3.832 -0.263 3.020 -0.399 0.115 0.679 RESID 105 (E): 1.030 0.026 1.407 0.298 2.099 -0.047 RESID 106 (L): -0.503 0.014 0.628 0.755 2.100 -0.056 RESID 107 (M): -2.685 0.213 3.723 0.235 1.560 0.052 RESID 108 (D): 3.659 -0.394 4.378 -0.137 -0.053 -0.043 RESID 109 (D): -4.613 0.107 -1.099 0.414 -0.238 -0.426 RESID 110 (C): -3.503 0.165 ----- 0.484 0.397 1.094 RESID 111 (P): ----- 0.031 ----- 0.119 -0.352 ----- RESID 112 (N): 0.851 -0.127 0.852 1.723 -0.947 -0.275 RESID 113 (L): 6.114 -0.066 -4.514 0.970 -0.266 -0.341 RESID 114 (M): 1.995 0.133 -5.168 -0.582 -1.079 0.165 RESID 115 (D): 2.769 -0.184 -3.230 0.504 0.406 -0.522 RESID 116 (R): -1.729 -0.021 -3.492 -0.642 1.205 -0.212 RESID 117 (F): -0.745 0.407 1.355 -1.015 2.218 0.612 RESID 118 (N): 2.428 0.224 3.235 1.017 1.368 0.527 RESID 119 (M): 1.300 -0.312 4.421 1.137 1.804 0.032 RESID 120 (S): -4.804 -0.178 5.812 -0.776 1.405 -0.056 RESID 121 (D): -1.910 -0.438 2.965 0.358 0.801 -0.559 RESID 122 (F): 0.475 -0.045 0.868 1.816 0.425 -0.199 RESID 123 (H): -5.240 -0.315 1.644 1.740 2.191 -1.078 RESID 124 (S): -6.091 -0.549 5.595 2.200 0.863 -0.018 RESID 125 (C): -7.755 0.128 6.863 -0.181 -1.974 0.689 RESID 126 (H): 4.881 0.226 3.225 -1.823 1.328 0.681 RESID 127 (V): 2.367 -0.638 1.401 2.577 -2.386 1.190 RESID 128 (M): 5.608 -0.816 -0.306 2.084 1.227 -0.840 RESID 129 (D): 1.614 0.210 0.443 -0.216 2.345 0.753 RESID 130 (G): 7.808 ----- 11.246 0.110 ----- 0.500 RESID 131 (H): -3.878 0.296 2.638 1.554 1.922 -1.938 RESID 132 (W): -2.052 0.123 3.090 0.988 2.506 0.168 RESID 133 (L): -3.291 0.473 1.675 -0.104 2.796 0.386 RESID 134 (V): -3.508 0.093 3.099 -0.098 -0.366 0.187 RESID 135 (Y): -2.557 0.760 -3.480 -0.752 -0.578 -0.429 RESID 136 (E): -2.728 -0.189 -0.529 0.553 2.221 0.839 RESID 137 (Q): -4.332 0.149 ----- 0.302 -2.617 -0.363 RESID 138 (P): ----- -0.179 -0.453 -0.818 0.622 ----- RESID 139 (N): -1.878 -0.714 4.132 0.182 -1.147 1.589 RESID 140 (Y): 3.666 -0.355 1.791 -2.917 -0.706 0.432 RESID 141 (T): -0.275 -0.075 4.759 0.047 0.625 -1.252 RESID 142 (G): -2.060 ----- 3.687 -0.584 ----- -0.069 RESID 143 (R): -0.575 0.120 1.621 1.324 1.287 0.124 RESID 144 (Q): -2.345 0.188 1.810 -1.716 2.880 -0.398 RESID 145 (F): -7.779 -0.168 2.277 -0.743 0.221 -0.106 RESID 146 (Y): -2.533 0.440 1.689 -2.423 -0.402 -0.104 RESID 147 (L): -26.247 -0.209 2.729 0.955 1.202 0.607 RESID 148 (R): -2.284 -0.533 ----- 0.474 -0.822 -2.156 RESID 149 (P): ----- 0.111 -1.614 1.489 -0.414 ----- RESID 150 (G): 4.637 ----- 8.064 0.390 ----- 1.330 RESID 151 (E): -1.311 -0.299 1.196 1.186 0.081 0.295 RESID 152 (Y): 0.307 -0.122 0.064 -0.614 -2.030 -0.482 RESID 153 (R): 4.100 -0.689 1.018 4.179 -2.559 -0.961 RESID 154 (S): -0.620 0.614 2.934 0.272 1.551 0.087 RESID 155 (Y): -1.219 -2.137 -1.776 -2.683 1.028 0.262 RESID 156 (N): 5.246 -0.368 -2.102 2.473 1.091 -0.957 RESID 157 (D): -2.765 0.062 -2.892 0.446 0.196 0.212 RESID 158 (W): -3.765 0.404 -0.964 0.408 -0.765 0.127 RESID 159 (G): 0.399 ----- 1.685 0.305 ----- -0.272 RESID 160 (G): 1.969 ----- 5.798 2.350 ----- 0.068 RESID 161 (V): 2.803 -0.131 0.707 0.881 -0.865 0.270 RESID 162 (T): 1.100 -0.606 4.975 -0.838 0.605 0.448 RESID 163 (S): -0.466 -0.690 3.904 0.139 -1.264 -1.109 RESID 164 (R): -0.710 -0.188 -0.131 0.209 1.560 -0.701 RESID 165 (M): -1.468 -0.290 1.601 0.777 3.364 -0.138 RESID 166 (G): -2.421 ----- 4.230 1.006 ----- 0.565 RESID 167 (S): -2.849 -1.148 6.343 2.445 -0.714 0.289 RESID 168 (I): -3.804 0.378 3.836 0.297 0.951 -0.147 RESID 169 (R): 0.451 0.026 3.111 -0.338 -0.141 0.220 RESID 170 (R): -3.239 -0.709 -1.072 1.214 1.368 0.364 RESID 171 (I): -2.671 -0.049 1.486 0.312 -0.321 0.217 RESID 172 (T): -7.392 0.344 3.627 -1.887 2.461 -0.887 RESID 173 (D): -2.341 -0.409 1.354 0.970 -0.154 0.489 DATA CS_STAT_INFO N RMS: 6.477 ppm Count: 161 Average Difference: 0.768 +/- 6.451 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 183 Average Difference: 0.024 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 3.434 ppm Count: 160 Average Difference: -1.921 +/- 2.856 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 170 Average Difference: -0.321 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 154 Average Difference: -0.280 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 162 Average Difference: 0.004 +/- 0.621 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.243 9.539 RESID 2 (G): CA 43.547 43.547 45.061 -1.514 RESID 3 (K): N 120.153 120.153 119.773 0.380 RESID 3 (K): HA 5.015 5.015 4.509 0.506 RESID 3 (K): C 179.140 179.140 173.990 5.150 RESID 3 (K): CA 57.310 57.310 55.724 1.586 RESID 3 (K): CB 35.698 35.698 36.936 -1.238 RESID 3 (K): H 8.398 8.398 7.873 0.525 RESID 4 (I): N 129.769 129.769 122.358 7.411 RESID 4 (I): HA 4.606 4.606 4.894 -0.288 RESID 4 (I): C 180.618 180.618 173.207 7.411 RESID 4 (I): CA 58.400 58.400 58.826 -0.426 RESID 4 (I): CB 41.019 41.019 41.734 -0.715 RESID 4 (I): H 8.871 8.871 8.395 0.476 RESID 5 (I): N 125.103 125.103 127.393 -2.290 RESID 5 (I): HA 4.508 4.508 4.951 -0.443 RESID 5 (I): C 177.516 177.516 175.102 2.414 RESID 5 (I): CA 60.829 60.829 59.571 1.258 RESID 5 (I): CB 40.417 40.417 40.459 -0.042 RESID 5 (I): H 8.788 8.788 8.768 0.020 RESID 6 (F): N 125.558 125.558 125.667 -0.109 RESID 6 (F): HA 4.623 4.623 4.752 -0.129 RESID 6 (F): C 176.512 176.512 175.134 1.378 RESID 6 (F): CA 57.219 57.219 57.506 -0.287 RESID 6 (F): CB 41.483 41.483 41.216 0.267 RESID 6 (F): H 8.540 8.540 9.195 -0.655 RESID 7 (Y): N 120.647 120.647 118.497 2.150 RESID 7 (Y): HA 5.171 5.171 5.019 0.152 RESID 7 (Y): C 173.898 173.898 175.106 -1.208 RESID 7 (Y): CA 57.446 57.446 57.785 -0.339 RESID 7 (Y): CB 39.310 39.310 42.784 -3.474 RESID 7 (Y): H 8.889 8.889 9.230 -0.341 RESID 8 (E): N 122.007 122.007 123.017 -1.010 RESID 8 (E): HA 4.181 4.181 4.191 -0.010 RESID 8 (E): C 174.881 174.881 176.878 -1.997 RESID 8 (E): CA 60.066 60.066 58.061 2.005 RESID 8 (E): CB 32.052 32.052 30.733 1.319 RESID 8 (E): H 8.756 8.756 8.676 0.080 RESID 9 (D): N 114.203 114.203 118.501 -4.298 RESID 9 (D): HA 5.222 5.222 4.671 0.551 RESID 9 (D): CA 52.366 52.366 53.533 -1.167 RESID 9 (D): CB 43.436 43.436 41.798 1.638 RESID 9 (D): H 7.977 7.977 7.930 0.047 RESID 11 (N): HA 3.119 3.119 4.428 -1.309 RESID 11 (N): CA 56.660 56.660 52.587 4.074 RESID 11 (N): CB 35.050 35.050 36.942 -1.892 RESID 13 (G): C 178.281 178.281 174.285 3.996 RESID 13 (G): CA 44.446 44.446 44.632 -0.186 RESID 14 (G): N 105.348 105.348 108.684 -3.336 RESID 14 (G): C 176.463 176.463 174.693 1.770 RESID 14 (G): CA 45.111 45.111 45.474 -0.363 RESID 14 (G): H 8.261 8.261 8.276 -0.015 RESID 15 (R): N 119.637 119.637 124.448 -4.811 RESID 15 (R): HA 4.211 4.211 4.418 -0.207 RESID 15 (R): C 176.574 176.574 176.053 0.521 RESID 15 (R): CA 57.332 57.332 56.474 0.858 RESID 15 (R): CB 31.412 31.412 30.745 0.667 RESID 15 (R): H 8.579 8.579 8.330 0.249 RESID 16 (Y): N 114.846 114.846 121.693 -6.847 RESID 16 (Y): HA 5.858 5.858 5.039 0.819 RESID 16 (Y): C 176.510 176.510 174.628 1.882 RESID 16 (Y): CA 54.613 54.613 54.771 -0.158 RESID 16 (Y): CB 42.418 42.418 40.618 1.800 RESID 16 (Y): H 7.617 7.617 8.159 -0.542 RESID 17 (H): N 118.443 118.443 121.501 -3.058 RESID 17 (H): HA 4.810 4.810 4.846 -0.036 RESID 17 (H): C 177.970 177.970 173.528 4.442 RESID 17 (H): CA 55.562 55.562 55.184 0.378 RESID 17 (H): CB 33.604 33.604 33.364 0.240 RESID 17 (H): H 8.785 8.785 8.577 0.208 RESID 18 (E): N 126.223 126.223 125.591 0.632 RESID 18 (E): HA 4.838 4.838 4.555 0.283 RESID 18 (E): C 176.504 176.504 174.971 1.533 RESID 18 (E): CA 55.099 55.099 55.233 -0.134 RESID 18 (E): CB 32.122 32.122 30.112 2.010 RESID 18 (E): H 8.529 8.529 8.468 0.061 RESID 19 (C): N 121.383 121.383 124.580 -3.197 RESID 19 (C): HA 4.657 4.657 4.718 -0.061 RESID 19 (C): C 178.018 178.018 174.348 3.670 RESID 19 (C): CA 58.777 58.777 57.559 1.218 RESID 19 (C): CB 29.812 29.812 31.084 -1.272 RESID 19 (C): H 9.163 9.163 8.919 0.244 RESID 20 (M): N 126.877 126.877 118.599 8.278 RESID 20 (M): HA 5.295 5.295 4.773 0.522 RESID 20 (M): C 176.776 176.776 174.521 2.255 RESID 20 (M): CA 55.260 55.260 55.734 -0.474 RESID 20 (M): CB 33.370 33.370 33.512 -0.142 RESID 20 (M): H 8.995 8.995 8.759 0.236 RESID 21 (S): N 179.042 179.042 115.274 63.768 RESID 21 (S): HA 4.658 4.658 4.848 -0.190 RESID 21 (S): C 179.042 179.042 173.405 5.637 RESID 21 (S): CA 57.586 57.586 57.125 0.461 RESID 21 (S): CB 65.782 65.782 65.977 -0.195 RESID 21 (S): H 7.990 7.990 7.697 0.293 RESID 22 (D): N 117.203 117.203 121.540 -4.337 RESID 22 (D): HA 4.951 4.951 4.585 0.366 RESID 22 (D): C 173.564 173.564 175.439 -1.875 RESID 22 (D): CA 55.471 55.471 54.618 0.853 RESID 22 (D): CB 41.819 41.819 41.156 0.663 RESID 22 (D): H 8.317 8.317 8.603 -0.286 RESID 23 (C): N 121.308 121.308 121.377 -0.069 RESID 23 (C): HA 4.791 4.791 4.767 0.024 RESID 23 (C): C 177.265 177.265 174.332 2.933 RESID 23 (C): CA 59.963 59.963 57.733 2.230 RESID 23 (C): CB 29.412 29.412 30.202 -0.790 RESID 23 (C): H 9.410 9.410 9.078 0.332 RESID 24 (A): N 131.693 131.693 128.503 3.190 RESID 24 (A): HA 3.522 3.522 3.752 -0.230 RESID 24 (A): C 175.455 175.455 175.538 -0.083 RESID 24 (A): CA 54.614 54.614 52.492 2.122 RESID 24 (A): CB 19.175 19.175 19.241 -0.066 RESID 24 (A): H 9.210 9.210 8.855 0.355 RESID 25 (D): N 113.873 113.873 117.243 -3.370 RESID 25 (D): HA 4.895 4.895 4.760 0.135 RESID 25 (D): C 174.970 174.970 174.823 0.147 RESID 25 (D): CA 53.920 53.920 53.209 0.711 RESID 25 (D): CB 40.564 40.564 41.144 -0.580 RESID 25 (D): H 7.524 7.524 7.503 0.021 RESID 26 (L): N 127.166 127.166 122.440 4.726 RESID 26 (L): HA 3.999 3.999 4.261 -0.262 RESID 26 (L): C 173.727 173.727 177.117 -3.390 RESID 26 (L): CA 56.151 56.151 54.822 1.329 RESID 26 (L): CB 42.359 42.359 42.815 -0.456 RESID 26 (L): H 8.495 8.495 8.596 -0.101 RESID 27 (H): N 118.732 118.732 119.711 -0.979 RESID 27 (H): HA 4.537 4.537 4.282 0.255 RESID 27 (H): C 175.667 175.667 175.559 0.108 RESID 27 (H): CA 57.793 57.793 59.320 -1.527 RESID 27 (H): CB 28.038 28.038 29.407 -1.369 RESID 27 (H): H 8.446 8.446 7.995 0.451 RESID 28 (S): N 112.598 112.598 114.227 -1.629 RESID 28 (S): HA 3.792 3.792 4.128 -0.336 RESID 28 (S): C 177.551 177.551 175.901 1.650 RESID 28 (S): CA 60.406 60.406 61.419 -1.013 RESID 28 (S): CB 62.814 62.814 62.743 0.071 RESID 28 (S): H 7.237 7.237 8.461 -1.224 RESID 29 (Y): N 118.301 118.301 118.945 -0.644 RESID 29 (Y): HA 4.302 4.302 4.138 0.164 RESID 29 (Y): C 176.283 176.283 176.096 0.187 RESID 29 (Y): CA 58.668 58.668 60.255 -1.587 RESID 29 (Y): CB 39.471 39.471 38.779 0.692 RESID 29 (Y): H 7.224 7.224 7.316 -0.092 RESID 30 (F): N 112.713 112.713 111.063 1.650 RESID 30 (F): HA 4.682 4.682 4.869 -0.187 RESID 30 (F): C 177.785 177.785 173.899 3.886 RESID 30 (F): CA 55.924 55.924 55.646 0.278 RESID 30 (F): CB 39.744 39.744 40.089 -0.345 RESID 30 (F): H 7.173 7.173 7.540 -0.367 RESID 31 (N): N 115.959 115.959 119.112 -3.153 RESID 31 (N): HA 4.710 4.710 4.467 0.243 RESID 31 (N): C 176.537 176.537 174.583 1.954 RESID 31 (N): CA 53.551 53.551 53.523 0.028 RESID 31 (N): CB 40.056 40.056 39.354 0.702 RESID 31 (N): H 8.918 8.918 8.558 0.360 RESID 32 (R): N 117.693 117.693 117.152 0.541 RESID 32 (R): HA 4.627 4.627 4.515 0.112 RESID 32 (R): C 178.177 178.177 173.387 4.790 RESID 32 (R): CA 55.156 55.156 55.813 -0.657 RESID 32 (R): CB 33.091 33.091 33.375 -0.284 RESID 32 (R): H 7.893 7.893 7.826 0.067 RESID 33 (C): N 119.494 119.494 122.538 -3.044 RESID 33 (C): HA 4.952 4.952 4.636 0.316 RESID 33 (C): C 176.223 176.223 174.305 1.918 RESID 33 (C): CA 58.307 58.307 57.653 0.654 RESID 33 (C): CB 28.751 28.751 29.374 -0.623 RESID 33 (C): H 8.161 8.161 8.734 -0.573 RESID 34 (H): N 126.786 126.786 125.672 1.114 RESID 34 (H): HA 5.022 5.022 4.479 0.543 RESID 34 (H): C 176.224 176.224 174.378 1.846 RESID 34 (H): CA 56.698 56.698 56.820 -0.122 RESID 34 (H): CB 33.309 33.309 31.154 2.155 RESID 34 (H): H 8.325 8.325 8.636 -0.311 RESID 35 (S): N 113.132 113.132 114.062 -0.930 RESID 35 (S): HA 5.264 5.264 5.156 0.108 RESID 35 (S): C 179.093 179.093 172.500 6.593 RESID 35 (S): CA 59.951 59.951 57.147 2.804 RESID 35 (S): CB 65.754 65.754 65.514 0.240 RESID 35 (S): H 8.489 8.489 8.062 0.427 RESID 36 (I): N 119.607 119.607 122.219 -2.612 RESID 36 (I): HA 5.369 5.369 5.022 0.347 RESID 36 (I): C 176.313 176.313 172.811 3.502 RESID 36 (I): CA 60.494 60.494 60.554 -0.060 RESID 36 (I): CB 45.770 45.770 42.449 3.321 RESID 36 (I): H 8.579 8.579 9.029 -0.450 RESID 37 (R): N 126.328 126.328 126.974 -0.646 RESID 37 (R): HA 4.959 4.959 4.846 0.113 RESID 37 (R): C 176.785 176.785 173.879 2.906 RESID 37 (R): CA 56.114 56.114 55.173 0.940 RESID 37 (R): CB 34.334 34.334 34.517 -0.183 RESID 37 (R): H 9.342 9.342 8.985 0.357 RESID 38 (V): N 125.466 125.466 128.126 -2.660 RESID 38 (V): HA 4.324 4.324 4.578 -0.254 RESID 38 (V): C 175.196 175.196 175.857 -0.661 RESID 38 (V): CA 62.436 62.436 61.773 0.663 RESID 38 (V): CB 31.674 31.674 32.757 -1.083 RESID 38 (V): H 9.122 9.122 9.072 0.050 RESID 39 (E): N 128.582 128.582 128.083 0.499 RESID 39 (E): HA 4.084 4.084 4.239 -0.155 RESID 39 (E): C 175.200 175.200 176.169 -0.969 RESID 39 (E): CA 58.498 58.498 58.411 0.087 RESID 39 (E): CB 31.830 31.830 30.836 0.994 RESID 39 (E): H 8.258 8.258 8.574 -0.316 RESID 40 (S): N 108.412 108.412 111.547 -3.135 RESID 40 (S): HA 4.343 4.343 4.580 -0.237 RESID 40 (S): C 178.000 178.000 173.614 4.386 RESID 40 (S): CA 57.623 57.623 58.129 -0.506 RESID 40 (S): CB 64.539 64.539 64.766 -0.227 RESID 40 (S): H 7.753 7.753 7.333 0.420 RESID 41 (G): N 109.451 109.451 113.326 -3.875 RESID 41 (G): C 179.855 179.855 172.407 7.448 RESID 41 (G): CA 44.884 44.884 45.342 -0.458 RESID 41 (G): H 8.714 8.714 8.707 0.007 RESID 42 (C): N 112.295 112.295 120.000 -7.705 RESID 42 (C): HA 4.934 4.934 5.319 -0.385 RESID 42 (C): C 178.663 178.663 172.595 6.068 RESID 42 (C): CA 56.877 56.877 58.117 -1.240 RESID 42 (C): CB 31.679 31.679 30.225 1.454 RESID 42 (C): H 7.794 7.794 8.338 -0.544 RESID 43 (F): N 118.841 118.841 121.306 -2.465 RESID 43 (F): HA 5.124 5.124 4.706 0.418 RESID 43 (F): C 178.045 178.045 173.244 4.801 RESID 43 (F): CA 56.490 56.490 57.796 -1.306 RESID 43 (F): CB 44.957 44.957 43.994 0.963 RESID 43 (F): H 8.509 8.509 8.426 0.083 RESID 44 (M): N 119.494 119.494 123.146 -3.652 RESID 44 (M): HA 5.442 5.442 5.017 0.425 RESID 44 (M): C 174.336 174.336 175.060 -0.724 RESID 44 (M): CA 52.992 52.992 52.190 0.802 RESID 44 (M): CB 33.835 33.835 32.107 1.728 RESID 44 (M): H 9.110 9.110 8.616 0.494 RESID 45 (V): N 117.666 117.666 120.509 -2.843 RESID 45 (V): HA 5.387 5.387 4.819 0.568 RESID 45 (V): C 177.844 177.844 173.863 3.981 RESID 45 (V): CA 59.633 59.633 60.109 -0.477 RESID 45 (V): CB 34.280 34.280 34.146 0.134 RESID 45 (V): H 9.345 9.345 8.787 0.558 RESID 46 (Y): N 117.876 117.876 123.762 -5.886 RESID 46 (Y): HA 6.005 6.005 5.320 0.685 RESID 46 (Y): C 173.152 173.152 175.812 -2.660 RESID 46 (Y): CA 56.683 56.683 57.468 -0.785 RESID 46 (Y): CB 41.025 41.025 42.439 -1.414 RESID 46 (Y): H 8.145 8.145 9.342 -1.197 RESID 47 (D): N 119.783 119.783 122.666 -2.883 RESID 47 (D): HA 4.885 4.885 4.722 0.163 RESID 47 (D): C 176.040 176.040 175.708 0.332 RESID 47 (D): CA 53.826 53.826 54.810 -0.984 RESID 47 (D): CB 41.067 41.067 41.886 -0.819 RESID 47 (D): H 8.690 8.690 8.845 -0.155 RESID 48 (R): N 116.008 116.008 117.009 -1.001 RESID 48 (R): HA 4.738 4.738 4.685 0.053 RESID 48 (R): C 175.495 175.495 175.056 0.439 RESID 48 (R): CA 54.345 54.345 54.255 0.090 RESID 48 (R): CB 34.662 34.662 33.950 0.712 RESID 48 (R): H 7.627 7.627 8.197 -0.570 RESID 49 (T): N 110.526 110.526 114.400 -3.874 RESID 49 (T): HA 3.790 3.790 4.076 -0.286 RESID 49 (T): C 176.951 176.951 174.335 2.616 RESID 49 (T): CA 62.112 62.112 63.390 -1.278 RESID 49 (T): CB 70.189 70.189 69.207 0.982 RESID 49 (T): H 8.173 8.173 8.304 -0.131 RESID 50 (N): N 112.515 112.515 117.925 -5.410 RESID 50 (N): HA 3.249 3.249 3.510 -0.261 RESID 50 (N): C 178.172 178.172 173.179 4.993 RESID 50 (N): CA 54.377 54.377 53.771 0.606 RESID 50 (N): CB 36.907 36.907 36.239 0.668 RESID 50 (N): H 9.654 9.654 8.108 1.546 RESID 51 (F): N 110.557 110.557 109.184 1.373 RESID 51 (F): HA 2.650 2.650 2.879 -0.229 RESID 51 (F): C 176.292 176.292 174.098 2.194 RESID 51 (F): CA 55.668 55.668 58.118 -2.450 RESID 51 (F): CB 35.932 35.932 35.034 0.898 RESID 51 (F): H 7.568 7.568 7.631 -0.063 RESID 52 (M): N 117.547 117.547 116.872 0.675 RESID 52 (M): HA 4.859 4.859 4.833 0.026 RESID 52 (M): C 177.399 177.399 175.430 1.969 RESID 52 (M): CA 53.946 53.946 54.674 -0.728 RESID 52 (M): CB 35.335 35.335 36.759 -1.424 RESID 52 (M): H 6.355 6.355 7.414 -1.059 RESID 53 (G): N 103.445 103.445 107.400 -3.955 RESID 53 (G): C 175.327 175.327 174.166 1.161 RESID 53 (G): CA 44.583 44.583 44.841 -0.258 RESID 53 (G): H 8.256 8.256 8.683 -0.427 RESID 54 (R): N 124.195 124.195 122.322 1.873 RESID 54 (R): HA 4.162 4.162 4.048 0.114 RESID 54 (R): C 177.235 177.235 175.184 2.051 RESID 54 (R): CA 57.200 57.200 56.968 0.232 RESID 54 (R): CB 31.215 31.215 30.420 0.795 RESID 54 (R): H 9.034 9.034 8.561 0.473 RESID 55 (Q): N 118.867 118.867 123.598 -4.731 RESID 55 (Q): HA 5.019 5.019 4.758 0.261 RESID 55 (Q): C 176.166 176.166 174.294 1.872 RESID 55 (Q): CA 53.114 53.114 54.232 -1.118 RESID 55 (Q): CB 31.471 31.471 31.267 0.204 RESID 55 (Q): H 7.657 7.657 8.396 -0.739 RESID 56 (Y): N 117.323 117.323 124.358 -7.035 RESID 56 (Y): HA 4.450 4.450 4.734 -0.284 RESID 56 (Y): C 177.276 177.276 174.199 3.077 RESID 56 (Y): CA 57.213 57.213 56.272 0.941 RESID 56 (Y): CB 41.560 41.560 42.202 -0.641 RESID 56 (Y): H 8.704 8.704 8.958 -0.254 RESID 57 (F): N 125.557 125.557 122.295 3.262 RESID 57 (F): HA 5.217 5.217 5.087 0.130 RESID 57 (F): C 176.412 176.412 174.113 2.299 RESID 57 (F): CA 58.371 58.371 56.018 2.353 RESID 57 (F): CB 40.989 40.989 39.600 1.389 RESID 57 (F): H 8.600 8.600 8.834 -0.234 RESID 58 (L): N 129.141 129.141 126.782 2.359 RESID 58 (L): HA 4.355 4.355 4.365 -0.010 RESID 58 (L): C 177.356 177.356 176.148 1.208 RESID 58 (L): CA 53.850 53.850 53.428 0.422 RESID 58 (L): CB 44.886 44.886 43.669 1.217 RESID 58 (L): H 8.969 8.969 8.784 0.185 RESID 59 (R): N 118.569 118.569 123.157 -4.588 RESID 59 (R): HA 4.563 4.563 4.662 -0.099 RESID 59 (R): C 175.341 175.341 176.298 -0.957 RESID 59 (R): CA 53.734 53.734 54.856 -1.122 RESID 59 (R): CB 32.396 32.396 31.500 0.896 RESID 59 (R): H 7.107 7.107 8.570 -1.463 RESID 60 (R): N 121.635 121.635 122.720 -1.085 RESID 60 (R): HA 3.965 3.965 3.905 0.060 RESID 60 (R): C 175.525 175.525 175.543 -0.018 RESID 60 (R): CA 57.954 57.954 57.964 -0.010 RESID 60 (R): CB 30.890 30.890 29.737 1.153 RESID 60 (R): H 8.258 8.258 8.035 0.223 RESID 61 (G): N 112.955 112.955 113.713 -0.758 RESID 61 (G): C 180.518 180.518 171.507 9.011 RESID 61 (G): CA 44.678 44.678 44.837 -0.159 RESID 61 (G): H 8.706 8.706 8.126 0.580 RESID 62 (E): N 117.563 117.563 118.888 -1.325 RESID 62 (E): HA 4.549 4.549 4.598 -0.049 RESID 62 (E): C 176.249 176.249 175.008 1.241 RESID 62 (E): CA 55.813 55.813 54.538 1.276 RESID 62 (E): CB 32.844 32.844 31.835 1.009 RESID 62 (E): H 8.161 8.161 8.261 -0.100 RESID 63 (Y): N 119.057 119.057 124.654 -5.597 RESID 63 (Y): HA 5.176 5.176 4.965 0.211 RESID 63 (Y): CA 55.273 55.273 55.784 -0.511 RESID 63 (Y): CB 38.048 38.048 40.500 -2.452 RESID 63 (Y): H 8.827 8.827 8.698 0.129 RESID 64 (P): HA 3.684 3.684 3.852 -0.168 RESID 64 (P): CA 64.970 64.970 63.538 1.432 RESID 64 (P): CB 32.135 32.135 32.108 0.027 RESID 65 (D): N 118.810 118.810 114.193 4.617 RESID 65 (D): HA 5.047 5.047 5.053 -0.006 RESID 65 (D): C 174.175 174.175 174.438 -0.263 RESID 65 (D): CA 53.574 53.574 52.668 0.906 RESID 65 (D): CB 39.805 39.805 42.450 -2.645 RESID 65 (D): H 8.600 8.600 7.642 0.958 RESID 66 (Y): N 119.662 119.662 116.470 3.192 RESID 66 (Y): HA 4.401 4.401 4.852 -0.451 RESID 66 (Y): C 175.431 175.431 174.573 0.858 RESID 66 (Y): CA 60.973 60.973 57.062 3.911 RESID 66 (Y): CB 38.024 38.024 39.298 -1.274 RESID 66 (Y): H 6.530 6.530 7.819 -1.289 RESID 67 (M): N 121.502 121.502 118.599 2.903 RESID 67 (M): HA 3.626 3.626 4.297 -0.671 RESID 67 (M): C 172.742 172.742 177.685 -4.943 RESID 67 (M): CA 59.998 59.998 57.200 2.798 RESID 67 (M): CB 32.064 32.064 33.178 -1.113 RESID 67 (M): H 8.299 8.299 8.064 0.235 RESID 68 (R): N 116.824 116.824 116.923 -0.099 RESID 68 (R): HA 4.155 4.155 4.381 -0.226 RESID 68 (R): C 171.982 171.982 177.076 -5.094 RESID 68 (R): CA 58.600 58.600 57.809 0.791 RESID 68 (R): CB 31.056 31.056 30.017 1.039 RESID 68 (R): H 6.919 6.919 8.093 -1.174 RESID 69 (T): N 111.292 111.292 111.609 -0.317 RESID 69 (T): HA 4.101 4.101 4.242 -0.141 RESID 69 (T): C 174.584 174.584 175.057 -0.473 RESID 69 (T): CA 65.512 65.512 63.861 1.651 RESID 69 (T): CB 68.821 68.821 69.060 -0.239 RESID 69 (T): H 8.020 8.020 8.046 -0.026 RESID 70 (M): N 117.481 117.481 118.313 -0.832 RESID 70 (M): HA 4.496 4.496 4.527 -0.031 RESID 70 (M): C 175.015 175.015 176.312 -1.297 RESID 70 (M): CA 56.029 56.029 55.553 0.476 RESID 70 (M): CB 33.013 33.013 34.628 -1.615 RESID 70 (M): H 8.315 8.315 7.498 0.817 RESID 71 (G): N 108.537 108.537 108.596 -0.059 RESID 71 (G): C 176.534 176.534 172.963 3.571 RESID 71 (G): CA 47.209 47.209 45.246 1.963 RESID 71 (G): H 7.352 7.352 7.884 -0.532 RESID 72 (M): N 118.363 118.363 118.337 0.026 RESID 72 (M): HA 4.375 4.375 4.871 -0.496 RESID 72 (M): C 176.034 176.034 174.941 1.093 RESID 72 (M): CA 55.884 55.884 54.418 1.466 RESID 72 (M): CB 35.756 35.756 35.725 0.031 RESID 72 (M): H 7.888 7.888 7.446 0.442 RESID 73 (N): N 119.052 119.052 125.507 -6.455 RESID 73 (N): HA 4.721 4.721 4.765 -0.044 RESID 73 (N): C 177.307 177.307 174.136 3.171 RESID 73 (N): CA 53.866 53.866 53.090 0.776 RESID 73 (N): CB 39.872 39.872 37.846 2.026 RESID 73 (N): H 8.956 8.956 8.920 0.036 RESID 74 (D): N 118.536 118.536 116.895 1.641 RESID 74 (D): HA 4.876 4.876 4.646 0.230 RESID 74 (D): C 177.595 177.595 174.326 3.269 RESID 74 (D): CA 52.546 52.546 53.580 -1.034 RESID 74 (D): CB 44.043 44.043 41.227 2.816 RESID 74 (D): H 7.831 7.831 7.801 0.030 RESID 75 (C): N 116.378 116.378 115.741 0.637 RESID 75 (C): HA 4.661 4.661 5.112 -0.451 RESID 75 (C): C 177.301 177.301 175.127 2.174 RESID 75 (C): CA 58.072 58.072 56.803 1.269 RESID 75 (C): CB 29.613 29.613 31.105 -1.492 RESID 75 (C): H 8.527 8.527 8.375 0.152 RESID 76 (V): N 116.516 116.516 114.703 1.813 RESID 76 (V): HA 3.910 3.910 4.250 -0.340 RESID 76 (V): C 175.906 175.906 175.869 0.037 RESID 76 (V): CA 63.823 63.823 62.271 1.552 RESID 76 (V): CB 32.705 32.705 32.532 0.173 RESID 76 (V): H 7.296 7.296 8.305 -1.009 RESID 77 (R): N 120.435 120.435 121.936 -1.501 RESID 77 (R): HA 4.380 4.380 4.545 -0.165 RESID 77 (R): C 175.519 175.519 176.011 -0.492 RESID 77 (R): CA 55.408 55.408 56.000 -0.592 RESID 77 (R): CB 34.212 34.212 32.370 1.841 RESID 77 (R): H 8.923 8.923 8.746 0.177 RESID 78 (S): N 110.315 110.315 112.392 -2.077 RESID 78 (S): HA 4.533 4.533 5.259 -0.726 RESID 78 (S): C 177.603 177.603 172.515 5.088 RESID 78 (S): CA 59.512 59.512 56.965 2.547 RESID 78 (S): CB 65.883 65.883 65.582 0.301 RESID 78 (S): H 8.100 8.100 8.115 -0.015 RESID 79 (C): N 112.901 112.901 117.485 -4.584 RESID 79 (C): HA 6.317 6.317 5.689 0.628 RESID 79 (C): C 179.601 179.601 172.593 7.008 RESID 79 (C): CA 56.479 56.479 57.789 -1.310 RESID 79 (C): CB 32.350 32.350 32.019 0.331 RESID 79 (C): H 9.438 9.438 9.329 0.109 RESID 80 (R): N 122.877 122.877 121.765 1.112 RESID 80 (R): HA 5.027 5.027 4.770 0.257 RESID 80 (R): C 176.888 176.888 173.653 3.235 RESID 80 (R): CA 54.686 54.686 54.674 0.012 RESID 80 (R): CB 34.686 34.686 34.680 0.006 RESID 80 (R): H 10.005 10.005 9.333 0.672 RESID 81 (M): N 125.699 125.699 122.409 3.290 RESID 81 (M): HA 3.494 3.494 3.632 -0.138 RESID 81 (M): C 176.369 176.369 174.905 1.464 RESID 81 (M): CA 55.587 55.587 53.810 1.777 RESID 81 (M): CB 34.241 34.241 34.479 -0.238 RESID 81 (M): H 9.198 9.198 8.327 0.871 RESID 82 (I): N 131.119 131.119 126.386 4.733 RESID 82 (I): HA 4.034 4.034 4.291 -0.257 RESID 82 (I): CA 58.850 58.850 58.395 0.455 RESID 82 (I): CB 38.193 38.193 37.054 1.139 RESID 82 (I): H 7.744 7.744 8.410 -0.666 RESID 83 (P): HA 4.201 4.201 4.383 -0.182 RESID 83 (P): C 176.434 176.434 177.102 -0.668 RESID 83 (P): CA 62.426 62.426 63.201 -0.775 RESID 83 (P): CB 32.394 32.394 32.111 0.283 RESID 84 (L): N 120.509 120.509 119.991 0.518 RESID 84 (L): HA 4.240 4.240 4.643 -0.403 RESID 84 (L): C 174.899 174.899 175.896 -0.997 RESID 84 (L): CA 54.527 54.527 54.163 0.364 RESID 84 (L): CB 41.560 41.560 40.282 1.278 RESID 84 (L): H 7.873 7.873 8.360 -0.487 RESID 85 (H): N 125.245 125.245 121.353 3.892 RESID 85 (H): HA 4.584 4.584 4.856 -0.272 RESID 85 (H): CA 56.167 56.167 55.588 0.579 RESID 85 (H): CB 32.644 32.644 31.400 1.244 RESID 85 (H): H 8.600 8.600 7.834 0.766 RESID 86 (H): HA 4.761 4.761 4.576 0.185 RESID 86 (H): C 177.250 177.250 173.475 3.775 RESID 86 (H): CA 54.709 54.709 54.793 -0.084 RESID 86 (H): CB 29.670 29.670 30.220 -0.550 RESID 86 (H): H 8.500 8.500 8.533 -0.033 RESID 87 (G): N 107.909 107.909 114.019 -6.110 RESID 87 (G): C 178.627 178.627 173.475 5.152 RESID 87 (G): CA 44.861 44.861 45.264 -0.403 RESID 87 (G): H 6.662 6.662 8.228 -1.566 RESID 88 (S): N 116.742 116.742 113.816 2.926 RESID 88 (S): HA 4.528 4.528 4.686 -0.158 RESID 88 (S): C 178.527 178.527 172.563 5.964 RESID 88 (S): CA 58.279 58.279 57.465 0.814 RESID 88 (S): CB 64.360 64.360 65.239 -0.879 RESID 88 (S): H 8.235 8.235 8.688 -0.453 RESID 89 (F): N 119.985 119.985 118.485 1.500 RESID 89 (F): HA 4.568 4.568 5.215 -0.647 RESID 89 (F): C 176.551 176.551 175.351 1.200 RESID 89 (F): CA 56.735 56.735 57.267 -0.532 RESID 89 (F): CB 41.321 41.321 41.977 -0.656 RESID 89 (F): H 8.478 8.478 8.633 -0.155 RESID 90 (K): N 122.179 122.179 126.369 -4.190 RESID 90 (K): HA 5.156 5.156 4.981 0.175 RESID 90 (K): C 177.501 177.501 173.882 3.619 RESID 90 (K): CA 57.812 57.812 56.774 1.038 RESID 90 (K): CB 35.701 35.701 36.614 -0.913 RESID 90 (K): H 9.130 9.130 8.728 0.402 RESID 91 (M): N 127.037 127.037 125.733 1.304 RESID 91 (M): HA 4.835 4.835 5.022 -0.187 RESID 91 (M): C 179.276 179.276 173.846 5.430 RESID 91 (M): CA 54.527 54.527 53.629 0.898 RESID 91 (M): CB 36.920 36.920 36.799 0.121 RESID 91 (M): H 9.202 9.202 8.869 0.333 RESID 92 (R): N 121.520 121.520 125.187 -3.667 RESID 92 (R): HA 4.868 4.868 4.553 0.315 RESID 92 (R): C 177.432 177.432 174.841 2.591 RESID 92 (R): CA 54.998 54.998 55.132 -0.134 RESID 92 (R): CB 34.485 34.485 31.716 2.769 RESID 92 (R): H 8.776 8.776 9.070 -0.294 RESID 93 (L): N 124.749 124.749 124.427 0.322 RESID 93 (L): HA 4.275 4.275 4.492 -0.217 RESID 93 (L): C 176.662 176.662 175.510 1.152 RESID 93 (L): CA 53.696 53.696 53.727 -0.031 RESID 93 (L): CB 44.890 44.890 44.593 0.297 RESID 93 (L): H 8.841 8.841 8.749 0.092 RESID 94 (Y): N 116.673 116.673 120.822 -4.149 RESID 94 (Y): HA 5.424 5.424 4.877 0.547 RESID 94 (Y): C 175.232 175.232 175.467 -0.235 RESID 94 (Y): CA 57.061 57.061 57.194 -0.133 RESID 94 (Y): CB 40.363 40.363 41.664 -1.301 RESID 94 (Y): H 8.161 8.161 8.967 -0.806 RESID 95 (E): N 121.556 121.556 123.818 -2.262 RESID 95 (E): HA 4.034 4.034 4.125 -0.091 RESID 95 (E): C 174.587 174.587 176.061 -1.474 RESID 95 (E): CA 58.960 58.960 58.128 0.832 RESID 95 (E): CB 33.524 33.524 30.129 3.395 RESID 95 (E): H 8.537 8.537 8.498 0.039 RESID 96 (H): N 113.214 113.214 117.215 -4.001 RESID 96 (H): HA 5.306 5.306 4.797 0.509 RESID 96 (H): C 175.830 175.830 175.593 0.237 RESID 96 (H): CA 53.146 53.146 53.951 -0.805 RESID 96 (H): CB 33.364 33.364 32.857 0.507 RESID 96 (H): H 8.154 8.154 7.636 0.518 RESID 97 (S): N 115.997 115.997 115.502 0.495 RESID 97 (S): HA 4.196 4.196 4.638 -0.442 RESID 97 (S): C 177.588 177.588 175.197 2.391 RESID 97 (S): CA 59.180 59.180 59.320 -0.140 RESID 97 (S): CB 63.740 63.740 63.387 0.353 RESID 97 (S): H 8.728 8.728 8.855 -0.127 RESID 98 (D): N 116.560 116.560 120.428 -3.868 RESID 98 (D): HA 3.965 3.965 4.214 -0.249 RESID 98 (D): C 176.991 176.991 175.857 1.134 RESID 98 (D): CA 56.873 56.873 56.859 0.014 RESID 98 (D): CB 39.514 39.514 39.689 -0.175 RESID 98 (D): H 9.714 9.714 8.661 1.053 RESID 99 (M): N 112.109 112.109 119.607 -7.498 RESID 99 (M): HA 2.689 2.689 3.961 -1.272 RESID 99 (M): C 176.133 176.133 174.883 1.250 RESID 99 (M): CA 56.596 56.596 53.570 3.026 RESID 99 (M): CB 27.203 27.203 32.638 -5.435 RESID 99 (M): H 8.425 8.425 7.981 0.444 RESID 100 (G): N 104.572 104.572 107.044 -2.472 RESID 100 (G): C 177.855 177.855 174.768 3.087 RESID 100 (G): CA 44.345 44.345 44.047 0.298 RESID 100 (G): H 6.670 6.670 7.525 -0.855 RESID 101 (G): N 105.792 105.792 108.336 -2.544 RESID 101 (G): C 177.525 177.525 174.374 3.151 RESID 101 (G): CA 45.106 45.106 44.315 0.791 RESID 101 (G): H 8.446 8.446 7.943 0.503 RESID 102 (R): N 121.688 121.688 119.540 2.148 RESID 102 (R): HA 3.998 3.998 4.112 -0.114 RESID 102 (R): C 177.803 177.803 176.760 1.043 RESID 102 (R): CA 58.368 58.368 55.996 2.372 RESID 102 (R): CB 31.684 31.684 30.703 0.981 RESID 102 (R): H 8.785 8.785 8.036 0.749 RESID 103 (M): N 122.371 122.371 121.305 1.066 RESID 103 (M): HA 4.754 4.754 4.892 -0.138 RESID 103 (M): C 175.490 175.490 175.362 0.128 RESID 103 (M): CA 53.993 53.993 54.263 -0.270 RESID 103 (M): CB 34.860 34.860 33.145 1.715 RESID 103 (M): H 7.905 7.905 8.220 -0.315 RESID 104 (M): N 127.629 127.629 123.409 4.220 RESID 104 (M): HA 4.318 4.318 4.451 -0.133 RESID 104 (M): C 177.870 177.870 174.589 3.281 RESID 104 (M): CA 54.080 54.080 54.441 -0.361 RESID 104 (M): CB 35.315 35.315 35.392 -0.077 RESID 104 (M): H 8.796 8.796 8.128 0.668 RESID 105 (E): N 123.753 123.753 122.288 1.465 RESID 105 (E): HA 4.846 4.846 4.881 -0.035 RESID 105 (E): C 176.871 176.871 175.478 1.393 RESID 105 (E): CA 55.688 55.688 55.357 0.331 RESID 105 (E): CB 33.515 33.515 31.608 1.907 RESID 105 (E): H 8.467 8.467 8.350 0.117 RESID 106 (L): N 125.076 125.076 125.914 -0.838 RESID 106 (L): HA 4.888 4.888 4.869 0.019 RESID 106 (L): C 175.666 175.666 175.165 0.501 RESID 106 (L): CA 54.900 54.900 54.514 0.386 RESID 106 (L): CB 46.797 46.797 44.612 2.185 RESID 106 (L): H 8.933 8.933 8.998 -0.065 RESID 107 (M): N 120.889 120.889 124.900 -4.011 RESID 107 (M): HA 5.152 5.152 4.805 0.347 RESID 107 (M): C 177.873 177.873 174.878 2.995 RESID 107 (M): CA 55.430 55.430 55.929 -0.499 RESID 107 (M): CB 35.107 35.107 33.896 1.211 RESID 107 (M): H 9.099 9.099 8.858 0.241 RESID 108 (D): N 120.261 120.261 117.628 2.633 RESID 108 (D): HA 4.449 4.449 4.782 -0.333 RESID 108 (D): C 178.998 178.998 174.704 4.294 RESID 108 (D): CA 51.953 51.953 51.979 -0.026 RESID 108 (D): CB 43.335 43.335 42.454 0.881 RESID 108 (D): H 7.874 7.874 7.931 -0.057 RESID 109 (D): N 115.191 115.191 117.454 -2.263 RESID 109 (D): HA 4.838 4.838 4.634 0.204 RESID 109 (D): C 174.768 174.768 175.192 -0.424 RESID 109 (D): CA 55.106 55.106 53.606 1.500 RESID 109 (D): CB 41.058 41.058 41.897 -0.839 RESID 109 (D): H 8.065 8.065 8.350 -0.285 RESID 110 (C): N 120.716 120.716 122.103 -1.387 RESID 110 (C): HA 5.139 5.139 5.019 0.120 RESID 110 (C): CA 55.817 55.817 55.361 0.456 RESID 110 (C): CB 29.730 29.730 29.250 0.480 RESID 110 (C): H 9.583 9.583 8.488 1.095 RESID 111 (P): HA 3.971 3.971 4.104 -0.133 RESID 111 (P): CA 64.144 64.144 64.167 -0.023 RESID 111 (P): CB 31.909 31.909 32.388 -0.479 RESID 112 (N): N 116.300 116.300 116.559 -0.259 RESID 112 (N): HA 4.775 4.775 4.757 0.018 RESID 112 (N): C 175.948 175.948 174.841 1.107 RESID 112 (N): CA 54.121 54.121 52.505 1.616 RESID 112 (N): CB 38.709 38.709 39.153 -0.444 RESID 112 (N): H 7.385 7.385 7.730 -0.345 RESID 113 (L): N 129.895 129.895 123.559 6.336 RESID 113 (L): HA 4.157 4.157 3.831 0.326 RESID 113 (L): C 173.709 173.709 178.183 -4.474 RESID 113 (L): CA 58.889 58.889 57.711 1.178 RESID 113 (L): CB 42.451 42.451 42.297 0.154 RESID 113 (L): H 8.154 8.154 8.538 -0.384 RESID 114 (M): N 120.939 120.939 118.172 2.767 RESID 114 (M): HA 4.204 4.204 4.059 0.145 RESID 114 (M): C 171.942 171.942 177.250 -5.308 RESID 114 (M): CA 58.354 58.354 58.679 -0.325 RESID 114 (M): CB 31.118 31.118 32.050 -0.931 RESID 114 (M): H 8.421 8.421 8.229 0.192 RESID 115 (D): N 119.204 119.204 118.182 1.022 RESID 115 (D): HA 4.273 4.273 4.505 -0.232 RESID 115 (D): C 174.228 174.228 177.853 -3.625 RESID 115 (D): CA 56.737 56.737 56.142 0.595 RESID 115 (D): CB 40.621 40.621 40.471 0.150 RESID 115 (D): H 7.695 7.695 7.725 -0.030 RESID 116 (R): N 116.937 116.937 118.952 -2.015 RESID 116 (R): HA 4.058 4.058 4.157 -0.099 RESID 116 (R): C 174.084 174.084 177.862 -3.778 RESID 116 (R): CA 57.839 57.839 58.228 -0.389 RESID 116 (R): CB 32.099 32.099 30.334 1.765 RESID 116 (R): H 7.118 7.118 7.298 -0.180 RESID 117 (F): N 113.914 113.914 116.194 -2.280 RESID 117 (F): HA 5.125 5.125 4.783 0.342 RESID 117 (F): C 175.681 175.681 175.466 0.215 RESID 117 (F): CA 57.040 57.040 55.937 1.103 RESID 117 (F): CB 41.881 41.881 38.839 3.042 RESID 117 (F): H 8.641 8.641 7.702 0.939 RESID 118 (N): N 117.137 117.137 117.881 -0.744 RESID 118 (N): HA 4.846 4.846 4.523 0.323 RESID 118 (N): C 177.553 177.553 174.407 3.146 RESID 118 (N): CA 55.038 55.038 54.390 0.648 RESID 118 (N): CB 38.049 38.049 37.545 0.504 RESID 118 (N): H 8.478 8.478 7.961 0.517 RESID 119 (M): N 114.316 114.316 117.725 -3.409 RESID 119 (M): HA 4.386 4.386 4.603 -0.217 RESID 119 (M): C 178.321 178.321 173.654 4.667 RESID 119 (M): CA 55.950 55.950 55.146 0.804 RESID 119 (M): CB 37.233 37.233 34.371 2.862 RESID 119 (M): H 7.286 7.286 7.239 0.047 RESID 120 (S): N 111.310 111.310 118.683 -7.373 RESID 120 (S): HA 4.682 4.682 4.954 -0.272 RESID 120 (S): C 179.047 179.047 172.622 6.425 RESID 120 (S): CA 57.435 57.435 57.340 0.095 RESID 120 (S): CB 65.594 65.594 64.146 1.448 RESID 120 (S): H 8.361 8.361 8.429 -0.068 RESID 121 (D): N 120.422 120.422 120.801 -0.379 RESID 121 (D): HA 5.082 5.082 5.513 -0.431 RESID 121 (D): C 177.532 177.532 174.965 2.567 RESID 121 (D): CA 53.630 53.630 52.897 0.733 RESID 121 (D): CB 43.513 43.513 41.284 2.229 RESID 121 (D): H 6.829 6.829 7.338 -0.509 RESID 122 (F): N 120.611 120.611 121.178 -0.567 RESID 122 (F): HA 4.695 4.695 4.843 -0.148 RESID 122 (F): C 177.316 177.316 175.323 1.993 RESID 122 (F): CA 57.660 57.660 56.242 1.418 RESID 122 (F): CB 40.871 40.871 40.685 0.186 RESID 122 (F): H 8.376 8.376 8.285 0.091 RESID 123 (H): N 116.193 116.193 118.423 -2.230 RESID 123 (H): HA 4.765 4.765 4.846 -0.081 RESID 123 (H): C 176.431 176.431 175.025 1.406 RESID 123 (H): CA 57.604 57.604 56.299 1.305 RESID 123 (H): CB 33.280 33.280 31.798 1.482 RESID 123 (H): H 7.577 7.577 8.623 -1.046 RESID 124 (S): N 107.332 107.332 112.866 -5.534 RESID 124 (S): HA 4.698 4.698 5.099 -0.401 RESID 124 (S): C 178.179 178.179 172.546 5.633 RESID 124 (S): CA 59.556 59.556 57.951 1.605 RESID 124 (S): CB 65.667 65.667 65.155 0.512 RESID 124 (S): H 8.256 8.256 8.367 -0.111 RESID 125 (C): N 113.874 113.874 122.118 -8.244 RESID 125 (C): HA 5.551 5.551 5.568 -0.017 RESID 125 (C): C 179.655 179.655 172.555 7.100 RESID 125 (C): CA 57.871 57.871 57.867 0.004 RESID 125 (C): CB 30.586 30.586 31.062 -0.476 RESID 125 (C): H 9.561 9.561 8.788 0.773 RESID 126 (H): N 124.829 124.829 121.819 3.010 RESID 126 (H): HA 5.481 5.481 5.230 0.251 RESID 126 (H): C 176.575 176.575 173.041 3.534 RESID 126 (H): CA 53.307 53.307 55.594 -2.287 RESID 126 (H): CB 35.123 35.123 34.018 1.105 RESID 126 (H): H 9.858 9.858 9.066 0.792 RESID 127 (V): N 128.620 128.620 124.299 4.321 RESID 127 (V): HA 3.874 3.874 4.410 -0.536 RESID 127 (V): C 176.660 176.660 174.502 2.158 RESID 127 (V): CA 63.485 63.485 61.648 1.837 RESID 127 (V): CB 30.999 30.999 33.601 -2.602 RESID 127 (V): H 9.408 9.408 7.897 1.511 RESID 128 (M): N 129.466 129.466 127.415 2.051 RESID 128 (M): HA 3.930 3.930 4.713 -0.783 RESID 128 (M): C 176.093 176.093 175.686 0.407 RESID 128 (M): CA 58.109 58.109 57.857 0.252 RESID 128 (M): CB 34.019 34.019 34.235 -0.216 RESID 128 (M): H 7.906 7.906 8.560 -0.654 RESID 129 (D): N 116.435 116.435 115.009 1.426 RESID 129 (D): HA 4.832 4.832 4.601 0.231 RESID 129 (D): C 174.959 174.959 174.411 0.548 RESID 129 (D): CA 54.180 54.180 54.043 0.137 RESID 129 (D): CB 45.131 45.131 43.234 1.897 RESID 129 (D): H 8.349 8.349 7.471 0.878 RESID 130 (G): N 113.062 113.062 108.283 4.779 RESID 130 (G): C 183.642 183.642 171.716 11.926 RESID 130 (G): CA 44.472 44.472 44.386 0.086 RESID 130 (G): H 8.479 8.479 8.403 0.076 RESID 131 (H): N 114.389 114.389 118.642 -4.253 RESID 131 (H): HA 5.002 5.002 4.751 0.251 RESID 131 (H): C 176.470 176.470 173.278 3.192 RESID 131 (H): CA 56.318 56.318 55.379 0.939 RESID 131 (H): CB 34.035 34.035 33.027 1.008 RESID 131 (H): H 6.228 6.228 7.241 -1.013 RESID 132 (W): N 122.333 122.333 121.554 0.779 RESID 132 (W): HA 5.135 5.135 5.170 -0.035 RESID 132 (W): C 177.557 177.557 174.634 2.923 RESID 132 (W): CA 56.896 56.896 56.006 0.890 RESID 132 (W): CB 33.795 33.795 32.352 1.443 RESID 132 (W): H 8.838 8.838 8.803 0.035 RESID 133 (L): N 121.883 121.883 122.865 -0.982 RESID 133 (L): HA 5.122 5.122 5.313 -0.191 RESID 133 (L): C 176.457 176.457 176.117 0.340 RESID 133 (L): CA 53.536 53.536 54.029 -0.493 RESID 133 (L): CB 46.570 46.570 43.745 2.825 RESID 133 (L): H 9.403 9.403 9.279 0.124 RESID 134 (V): N 123.013 123.013 121.698 1.315 RESID 134 (V): HA 4.559 4.559 4.446 0.113 RESID 134 (V): C 177.780 177.780 174.536 3.244 RESID 134 (V): CA 60.949 60.949 61.390 -0.441 RESID 134 (V): CB 34.089 34.089 34.721 -0.632 RESID 134 (V): H 8.948 8.948 9.104 -0.156 RESID 135 (Y): N 122.405 122.405 124.914 -2.509 RESID 135 (Y): HA 5.540 5.540 4.728 0.812 RESID 135 (Y): C 172.456 172.456 175.790 -3.334 RESID 135 (Y): CA 55.997 55.997 56.890 -0.893 RESID 135 (Y): CB 39.745 39.745 40.637 -0.892 RESID 135 (Y): H 9.068 9.068 9.443 -0.375 RESID 136 (E): N 121.335 121.335 124.689 -3.354 RESID 136 (E): HA 4.103 4.103 4.332 -0.229 RESID 136 (E): C 176.022 176.022 176.700 -0.678 RESID 136 (E): CA 59.896 59.896 59.105 0.791 RESID 136 (E): CB 32.927 32.927 30.518 2.409 RESID 136 (E): H 9.360 9.360 8.258 1.102 RESID 137 (Q): N 111.530 111.530 116.214 -4.684 RESID 137 (Q): HA 4.967 4.967 4.787 0.180 RESID 137 (Q): CA 52.833 52.833 52.690 0.143 RESID 137 (Q): CB 29.142 29.142 31.360 -2.218 RESID 137 (Q): H 7.808 7.808 8.127 -0.319 RESID 138 (P): HA 4.142 4.142 4.286 -0.144 RESID 138 (P): C 176.607 176.607 176.962 -0.355 RESID 138 (P): CA 62.461 62.461 63.425 -0.964 RESID 138 (P): CB 33.193 33.193 32.370 0.823 RESID 139 (N): N 113.240 113.240 115.528 -2.288 RESID 139 (N): HA 3.356 3.356 3.729 -0.373 RESID 139 (N): C 177.996 177.996 173.557 4.439 RESID 139 (N): CA 54.247 54.247 53.880 0.367 RESID 139 (N): CB 36.635 36.635 37.031 -0.396 RESID 139 (N): H 9.683 9.683 8.247 1.436 RESID 140 (Y): N 113.289 113.289 109.579 3.710 RESID 140 (Y): HA 2.760 2.760 3.207 -0.447 RESID 140 (Y): C 176.488 176.488 174.146 2.342 RESID 140 (Y): CA 55.296 55.296 57.683 -2.387 RESID 140 (Y): CB 33.960 33.960 34.743 -0.783 RESID 140 (Y): H 8.000 8.000 7.728 0.272 RESID 141 (T): N 108.766 108.766 113.552 -4.786 RESID 141 (T): HA 4.697 4.697 4.714 -0.017 RESID 141 (T): C 178.578 178.578 173.910 4.668 RESID 141 (T): CA 60.128 60.128 61.632 -1.504 RESID 141 (T): CB 72.848 72.848 71.941 0.907 RESID 141 (T): H 6.280 6.280 7.668 -1.388 RESID 142 (G): N 106.121 106.121 108.365 -2.244 RESID 142 (G): C 177.117 177.117 173.244 3.873 RESID 142 (G): CA 44.167 44.167 44.700 -0.533 RESID 142 (G): H 8.285 8.285 8.293 -0.008 RESID 143 (R): N 120.212 120.212 122.005 -1.793 RESID 143 (R): HA 3.936 3.936 3.938 -0.002 RESID 143 (R): C 177.580 177.580 175.855 1.725 RESID 143 (R): CA 58.120 58.120 56.769 1.351 RESID 143 (R): CB 31.156 31.156 29.761 1.395 RESID 143 (R): H 8.583 8.583 8.328 0.255 RESID 144 (Q): N 119.516 119.516 121.637 -2.121 RESID 144 (Q): HA 4.891 4.891 4.621 0.270 RESID 144 (Q): C 176.985 176.985 174.345 2.640 RESID 144 (Q): CA 53.322 53.322 54.131 -0.809 RESID 144 (Q): CB 32.645 32.645 30.074 2.571 RESID 144 (Q): H 7.552 7.552 7.854 -0.302 RESID 145 (F): N 114.745 114.745 119.540 -4.795 RESID 145 (F): HA 4.657 4.657 4.948 -0.291 RESID 145 (F): C 176.969 176.969 174.839 2.130 RESID 145 (F): CA 55.906 55.906 56.208 -0.302 RESID 145 (F): CB 42.267 42.267 43.103 -0.836 RESID 145 (F): H 8.696 8.696 8.559 0.137 RESID 146 (Y): N 124.271 124.271 125.389 -1.118 RESID 146 (Y): HA 5.274 5.274 5.057 0.217 RESID 146 (Y): C 176.212 176.212 174.136 2.076 RESID 146 (Y): CA 55.740 55.740 57.201 -1.461 RESID 146 (Y): CB 38.234 38.234 38.703 -0.468 RESID 146 (Y): H 8.915 8.915 8.958 -0.043 RESID 147 (L): N 103.207 103.207 129.371 -26.164 RESID 147 (L): HA 4.391 4.391 4.522 -0.131 RESID 147 (L): C 178.198 178.198 175.209 2.989 RESID 147 (L): CA 54.969 54.969 53.873 1.096 RESID 147 (L): CB 44.145 44.145 42.821 1.324 RESID 147 (L): H 9.229 9.229 8.871 0.358 RESID 148 (R): N 120.815 120.815 124.170 -3.355 RESID 148 (R): HA 4.579 4.579 4.746 -0.167 RESID 148 (R): CA 52.994 52.994 52.893 0.101 RESID 148 (R): CB 29.256 29.256 30.438 -1.182 RESID 148 (R): H 6.955 6.955 8.960 -2.005 RESID 149 (P): HA 4.186 4.186 4.184 0.002 RESID 149 (P): C 175.154 175.154 176.380 -1.226 RESID 149 (P): CA 64.855 64.855 63.442 1.413 RESID 149 (P): CB 31.637 31.637 31.875 -0.238 RESID 150 (G): N 111.695 111.695 106.705 4.990 RESID 150 (G): C 179.740 179.740 171.363 8.377 RESID 150 (G): CA 44.613 44.613 44.258 0.355 RESID 150 (G): H 8.965 8.965 7.486 1.479 RESID 151 (E): N 118.822 118.822 119.705 -0.883 RESID 151 (E): HA 4.323 4.323 5.091 -0.768 RESID 151 (E): C 176.078 176.078 174.773 1.305 RESID 151 (E): CA 56.553 56.553 55.123 1.430 RESID 151 (E): CB 31.878 31.878 32.526 -0.648 RESID 151 (E): H 8.403 8.403 8.221 0.182 RESID 152 (Y): N 123.055 123.055 122.343 0.712 RESID 152 (Y): HA 4.740 4.740 4.851 -0.111 RESID 152 (Y): C 176.413 176.413 175.692 0.721 RESID 152 (Y): CA 56.970 56.970 57.525 -0.555 RESID 152 (Y): CB 38.774 38.774 41.975 -3.201 RESID 152 (Y): H 8.859 8.859 9.373 -0.514 RESID 153 (R): N 124.271 124.271 117.483 6.788 RESID 153 (R): HA 4.016 4.016 4.645 -0.629 RESID 153 (R): C 176.727 176.727 175.592 1.135 RESID 153 (R): CA 60.204 60.204 55.472 4.732 RESID 153 (R): CB 30.340 30.340 32.561 -2.221 RESID 153 (R): H 8.882 8.882 9.147 -0.265 RESID 154 (S): N 111.500 111.500 113.654 -2.154 RESID 154 (S): HA 5.194 5.194 4.509 0.685 RESID 154 (S): C 176.379 176.379 172.967 3.412 RESID 154 (S): CA 56.894 56.894 56.387 0.507 RESID 154 (S): CB 66.352 66.352 64.421 1.931 RESID 154 (S): H 8.070 8.070 7.969 0.101 RESID 155 (Y): N 119.386 119.386 121.381 -1.995 RESID 155 (Y): HA 1.163 1.163 3.360 -2.197 RESID 155 (Y): C 174.639 174.639 176.320 -1.681 RESID 155 (Y): CA 57.369 57.369 59.069 -1.700 RESID 155 (Y): CB 38.399 38.399 37.346 1.053 RESID 155 (Y): H 7.638 7.638 7.217 0.421 RESID 156 (N): N 119.038 119.038 114.047 4.991 RESID 156 (N): HA 4.120 4.120 4.560 -0.440 RESID 156 (N): C 172.889 172.889 175.149 -2.260 RESID 156 (N): CA 55.596 55.596 54.291 1.305 RESID 156 (N): CB 38.621 38.621 38.389 0.232 RESID 156 (N): H 6.819 6.819 7.836 -1.017 RESID 157 (D): N 118.338 118.338 121.084 -2.746 RESID 157 (D): HA 4.581 4.581 4.500 0.081 RESID 157 (D): C 173.908 173.908 176.970 -3.062 RESID 157 (D): CA 57.382 57.382 57.083 0.299 RESID 157 (D): CB 41.627 41.627 41.727 -0.100 RESID 157 (D): H 7.791 7.791 7.613 0.178 RESID 158 (W): N 114.610 114.610 119.518 -4.908 RESID 158 (W): HA 5.334 5.334 4.927 0.407 RESID 158 (W): C 175.711 175.711 176.327 -0.616 RESID 158 (W): CA 57.069 57.069 56.256 0.813 RESID 158 (W): CB 28.119 28.119 29.176 -1.057 RESID 158 (W): H 7.000 7.000 6.745 0.255 RESID 159 (G): N 108.647 108.647 108.544 0.103 RESID 159 (G): C 175.991 175.991 174.262 1.729 RESID 159 (G): CA 45.732 45.732 45.287 0.445 RESID 159 (G): H 7.588 7.588 7.869 -0.281 RESID 160 (G): N 107.348 107.348 105.803 1.545 RESID 160 (G): C 178.604 178.604 172.812 5.792 RESID 160 (G): CA 45.356 45.356 43.802 1.554 RESID 160 (G): H 7.326 7.326 7.632 -0.306 RESID 161 (V): N 118.047 118.047 115.941 2.106 RESID 161 (V): HA 4.252 4.252 4.108 0.144 RESID 161 (V): C 175.118 175.118 175.601 -0.483 RESID 161 (V): CA 63.303 63.303 63.507 -0.204 RESID 161 (V): CB 32.835 32.835 33.612 -0.777 RESID 161 (V): H 8.697 8.697 8.525 0.172 RESID 162 (T): N 111.630 111.630 109.882 1.748 RESID 162 (T): HA 3.659 3.659 4.431 -0.772 RESID 162 (T): C 179.191 179.191 174.518 4.673 RESID 162 (T): CA 59.431 59.431 60.434 -1.003 RESID 162 (T): CB 71.935 71.935 71.725 0.210 RESID 162 (T): H 7.864 7.864 7.622 0.242 RESID 163 (S): N 112.275 112.275 113.391 -1.116 RESID 163 (S): HA 4.018 4.018 4.800 -0.782 RESID 163 (S): C 178.307 178.307 174.415 3.892 RESID 163 (S): CA 57.968 57.968 58.129 -0.161 RESID 163 (S): CB 63.093 63.093 64.739 -1.646 RESID 163 (S): H 7.502 7.502 8.679 -1.177 RESID 164 (R): N 122.770 122.770 125.421 -2.651 RESID 164 (R): HA 4.425 4.425 4.795 -0.370 RESID 164 (R): C 175.003 175.003 174.920 0.083 RESID 164 (R): CA 57.137 57.137 56.399 0.738 RESID 164 (R): CB 30.453 30.453 28.800 1.653 RESID 164 (R): H 7.578 7.578 7.659 -0.081 RESID 165 (M): N 122.454 122.454 123.137 -0.683 RESID 165 (M): HA 4.620 4.620 4.955 -0.335 RESID 165 (M): C 177.244 177.244 176.711 0.533 RESID 165 (M): CA 56.192 56.192 55.608 0.584 RESID 165 (M): CB 37.269 37.269 33.724 3.545 RESID 165 (M): H 8.480 8.480 8.774 -0.294 RESID 166 (G): N 107.987 107.987 112.453 -4.466 RESID 166 (G): C 177.648 177.648 173.622 4.026 RESID 166 (G): CA 45.692 45.692 45.043 0.649 RESID 166 (G): H 9.046 9.046 8.837 0.209 RESID 167 (S): N 113.024 113.024 116.325 -3.301 RESID 167 (S): HA 4.562 4.562 5.771 -1.209 RESID 167 (S): C 179.104 179.104 172.703 6.401 RESID 167 (S): CA 58.729 58.729 57.242 1.486 RESID 167 (S): CB 64.816 64.816 66.575 -1.759 RESID 167 (S): H 8.257 8.257 7.918 0.339 RESID 168 (I): N 118.927 118.927 121.062 -2.135 RESID 168 (I): HA 5.508 5.508 5.085 0.423 RESID 168 (I): C 177.783 177.783 174.109 3.674 RESID 168 (I): CA 61.161 61.161 60.738 0.423 RESID 168 (I): CB 44.210 44.210 43.123 1.087 RESID 168 (I): H 8.922 8.922 9.279 -0.357 RESID 169 (R): N 124.820 124.820 124.664 0.156 RESID 169 (R): HA 5.045 5.045 4.779 0.266 RESID 169 (R): C 177.350 177.350 174.019 3.331 RESID 169 (R): CA 54.185 54.185 54.246 -0.061 RESID 169 (R): CB 34.991 34.991 34.518 0.473 RESID 169 (R): H 9.757 9.757 9.179 0.578 RESID 170 (R): N 122.951 122.951 124.873 -1.922 RESID 170 (R): HA 3.265 3.265 4.245 -0.980 RESID 170 (R): C 174.373 174.373 175.112 -0.739 RESID 170 (R): CA 55.170 55.170 53.418 1.752 RESID 170 (R): CB 30.150 30.150 28.744 1.406 RESID 170 (R): H 8.552 8.552 8.481 0.071 RESID 171 (I): N 123.280 123.280 123.645 -0.365 RESID 171 (I): HA 3.802 3.802 3.628 0.174 RESID 171 (I): C 177.088 177.088 175.955 1.133 RESID 171 (I): CA 62.561 62.561 62.381 0.180 RESID 171 (I): CB 36.326 36.326 37.256 -0.930 RESID 171 (I): H 8.424 8.424 8.167 0.257 RESID 172 (T): N 117.270 117.270 122.644 -5.374 RESID 172 (T): HA 4.558 4.558 4.068 0.490 RESID 172 (T): C 177.651 177.651 173.187 4.464 RESID 172 (T): CA 60.095 60.095 61.611 -1.516 RESID 172 (T): CB 70.040 70.040 68.185 1.855 RESID 172 (T): H 7.299 7.299 8.116 -0.817 RESID 173 (D): N 121.598 121.598 124.405 -2.807 RESID 173 (D): HA 4.445 4.445 4.684 -0.239 RESID 173 (D): C 177.041 177.041 176.291 0.750 RESID 173 (D): CA 55.010 55.010 54.080 0.930 RESID 173 (D): CB 41.524 41.524 41.560 -0.036 RESID 173 (D): H 8.477 8.477 7.983 0.494 N HA C CA CB H RESID 3 (K): 0.380 0.506 5.150 1.586 -1.238 0.525 RESID 4 (I): 7.411 -0.288 7.411 -0.426 -0.715 0.476 RESID 5 (I): -2.290 -0.443 2.414 1.258 -0.042 0.020 RESID 6 (F): -0.109 -0.129 1.378 -0.287 0.267 -0.655 RESID 7 (Y): 2.150 0.152 -1.208 -0.339 -3.474 -0.341 RESID 8 (E): -1.010 -0.010 -1.997 2.005 1.319 0.080 RESID 9 (D): -4.298 0.551 ----- -1.167 1.638 0.047 RESID 11 (N): ----- -1.309 ----- 4.074 -1.892 ----- RESID 13 (G): ----- ----- 3.996 -0.186 ----- ----- RESID 14 (G): -3.336 ----- 1.770 -0.363 ----- -0.015 RESID 15 (R): -4.811 -0.207 0.521 0.858 0.667 0.249 RESID 16 (Y): -6.847 0.819 1.882 -0.158 1.800 -0.542 RESID 17 (H): -3.058 -0.036 4.442 0.378 0.240 0.208 RESID 18 (E): 0.632 0.283 1.533 -0.134 2.010 0.061 RESID 19 (C): -3.197 -0.061 3.670 1.218 -1.272 0.244 RESID 20 (M): 8.278 0.522 2.255 -0.474 -0.142 0.236 RESID 21 (S): 63.768 -0.190 5.637 0.461 -0.195 0.293 RESID 22 (D): -4.337 0.366 -1.875 0.853 0.663 -0.286 RESID 23 (C): -0.069 0.024 2.933 2.230 -0.790 0.332 RESID 24 (A): 3.190 -0.230 -0.083 2.122 -0.066 0.355 RESID 25 (D): -3.370 0.135 0.147 0.711 -0.580 0.021 RESID 26 (L): 4.726 -0.262 -3.390 1.329 -0.456 -0.101 RESID 27 (H): -0.979 0.255 0.108 -1.527 -1.369 0.451 RESID 28 (S): -1.629 -0.336 1.650 -1.013 0.071 -1.224 RESID 29 (Y): -0.644 0.164 0.187 -1.587 0.692 -0.092 RESID 30 (F): 1.650 -0.187 3.886 0.278 -0.345 -0.367 RESID 31 (N): -3.153 0.243 1.954 0.028 0.702 0.360 RESID 32 (R): 0.541 0.112 4.790 -0.657 -0.284 0.067 RESID 33 (C): -3.044 0.316 1.918 0.654 -0.623 -0.573 RESID 34 (H): 1.114 0.543 1.846 -0.122 2.155 -0.311 RESID 35 (S): -0.930 0.108 6.593 2.804 0.240 0.427 RESID 36 (I): -2.612 0.347 3.502 -0.060 3.321 -0.450 RESID 37 (R): -0.646 0.113 2.906 0.940 -0.183 0.357 RESID 38 (V): -2.660 -0.254 -0.661 0.663 -1.083 0.050 RESID 39 (E): 0.499 -0.155 -0.969 0.087 0.994 -0.316 RESID 40 (S): -3.135 -0.237 4.386 -0.506 -0.227 0.420 RESID 41 (G): -3.875 ----- 7.448 -0.458 ----- 0.007 RESID 42 (C): -7.705 -0.385 6.068 -1.240 1.454 -0.544 RESID 43 (F): -2.465 0.418 4.801 -1.306 0.963 0.083 RESID 44 (M): -3.652 0.425 -0.724 0.802 1.728 0.494 RESID 45 (V): -2.843 0.568 3.981 -0.477 0.134 0.558 RESID 46 (Y): -5.886 0.685 -2.660 -0.785 -1.414 -1.197 RESID 47 (D): -2.883 0.163 0.332 -0.984 -0.819 -0.155 RESID 48 (R): -1.001 0.053 0.439 0.090 0.712 -0.570 RESID 49 (T): -3.874 -0.286 2.616 -1.278 0.982 -0.131 RESID 50 (N): -5.410 -0.261 4.993 0.606 0.668 1.546 RESID 51 (F): 1.373 -0.229 2.194 -2.450 0.898 -0.063 RESID 52 (M): 0.675 0.026 1.969 -0.728 -1.424 -1.059 RESID 53 (G): -3.955 ----- 1.161 -0.258 ----- -0.427 RESID 54 (R): 1.873 0.114 2.051 0.232 0.795 0.473 RESID 55 (Q): -4.731 0.261 1.872 -1.118 0.204 -0.739 RESID 56 (Y): -7.035 -0.284 3.077 0.941 -0.641 -0.254 RESID 57 (F): 3.262 0.130 2.299 2.353 1.389 -0.234 RESID 58 (L): 2.359 -0.010 1.208 0.422 1.217 0.185 RESID 59 (R): -4.588 -0.099 -0.957 -1.122 0.896 -1.463 RESID 60 (R): -1.085 0.060 -0.018 -0.010 1.153 0.223 RESID 61 (G): -0.758 ----- 9.011 -0.159 ----- 0.580 RESID 62 (E): -1.325 -0.049 1.241 1.276 1.009 -0.100 RESID 63 (Y): -5.597 0.211 ----- -0.511 -2.452 0.129 RESID 64 (P): ----- -0.168 ----- 1.432 0.027 ----- RESID 65 (D): 4.617 -0.006 -0.263 0.906 -2.645 0.958 RESID 66 (Y): 3.192 -0.451 0.858 3.911 -1.274 -1.289 RESID 67 (M): 2.903 -0.671 -4.943 2.798 -1.113 0.235 RESID 68 (R): -0.099 -0.226 -5.094 0.791 1.039 -1.174 RESID 69 (T): -0.317 -0.141 -0.473 1.651 -0.239 -0.026 RESID 70 (M): -0.832 -0.031 -1.297 0.476 -1.615 0.817 RESID 71 (G): -0.059 ----- 3.571 1.963 ----- -0.532 RESID 72 (M): 0.026 -0.496 1.093 1.466 0.031 0.442 RESID 73 (N): -6.455 -0.044 3.171 0.776 2.026 0.036 RESID 74 (D): 1.641 0.230 3.269 -1.034 2.816 0.030 RESID 75 (C): 0.637 -0.451 2.174 1.269 -1.492 0.152 RESID 76 (V): 1.813 -0.340 0.037 1.552 0.173 -1.009 RESID 77 (R): -1.501 -0.165 -0.492 -0.592 1.841 0.177 RESID 78 (S): -2.077 -0.726 5.088 2.547 0.301 -0.015 RESID 79 (C): -4.584 0.628 7.008 -1.310 0.331 0.109 RESID 80 (R): 1.112 0.257 3.235 0.012 0.006 0.672 RESID 81 (M): 3.290 -0.138 1.464 1.777 -0.238 0.871 RESID 82 (I): 4.733 -0.257 ----- 0.455 1.139 -0.666 RESID 83 (P): ----- -0.182 -0.668 -0.775 0.283 ----- RESID 84 (L): 0.518 -0.403 -0.997 0.364 1.278 -0.487 RESID 85 (H): 3.892 -0.272 ----- 0.579 1.244 0.766 RESID 86 (H): ----- 0.185 3.775 -0.084 -0.550 -0.033 RESID 87 (G): -6.110 ----- 5.152 -0.403 ----- -1.566 RESID 88 (S): 2.926 -0.158 5.964 0.814 -0.879 -0.453 RESID 89 (F): 1.500 -0.647 1.200 -0.532 -0.656 -0.155 RESID 90 (K): -4.190 0.175 3.619 1.038 -0.913 0.402 RESID 91 (M): 1.304 -0.187 5.430 0.898 0.121 0.333 RESID 92 (R): -3.667 0.315 2.591 -0.134 2.769 -0.294 RESID 93 (L): 0.322 -0.217 1.152 -0.031 0.297 0.092 RESID 94 (Y): -4.149 0.547 -0.235 -0.133 -1.301 -0.806 RESID 95 (E): -2.262 -0.091 -1.474 0.832 3.395 0.039 RESID 96 (H): -4.001 0.509 0.237 -0.805 0.507 0.518 RESID 97 (S): 0.495 -0.442 2.391 -0.140 0.353 -0.127 RESID 98 (D): -3.868 -0.249 1.134 0.014 -0.175 1.053 RESID 99 (M): -7.498 -1.272 1.250 3.026 -5.435 0.444 RESID 100 (G): -2.472 ----- 3.087 0.298 ----- -0.855 RESID 101 (G): -2.544 ----- 3.151 0.791 ----- 0.503 RESID 102 (R): 2.148 -0.114 1.043 2.372 0.981 0.749 RESID 103 (M): 1.066 -0.138 0.128 -0.270 1.715 -0.315 RESID 104 (M): 4.220 -0.133 3.281 -0.361 -0.077 0.668 RESID 105 (E): 1.465 -0.035 1.393 0.331 1.907 0.117 RESID 106 (L): -0.838 0.019 0.501 0.386 2.185 -0.065 RESID 107 (M): -4.011 0.347 2.995 -0.499 1.211 0.241 RESID 108 (D): 2.633 -0.333 4.294 -0.026 0.881 -0.057 RESID 109 (D): -2.263 0.204 -0.424 1.500 -0.839 -0.285 RESID 110 (C): -1.387 0.120 ----- 0.456 0.480 1.095 RESID 111 (P): ----- -0.133 ----- -0.023 -0.479 ----- RESID 112 (N): -0.259 0.018 1.107 1.616 -0.444 -0.345 RESID 113 (L): 6.336 0.326 -4.474 1.178 0.154 -0.384 RESID 114 (M): 2.767 0.145 -5.308 -0.325 -0.931 0.192 RESID 115 (D): 1.022 -0.232 -3.625 0.595 0.150 -0.030 RESID 116 (R): -2.015 -0.099 -3.778 -0.389 1.765 -0.180 RESID 117 (F): -2.280 0.342 0.215 1.103 3.042 0.939 RESID 118 (N): -0.744 0.323 3.146 0.648 0.504 0.517 RESID 119 (M): -3.409 -0.217 4.667 0.804 2.862 0.047 RESID 120 (S): -7.373 -0.272 6.425 0.095 1.448 -0.068 RESID 121 (D): -0.379 -0.431 2.567 0.733 2.229 -0.509 RESID 122 (F): -0.567 -0.148 1.993 1.418 0.186 0.091 RESID 123 (H): -2.230 -0.081 1.406 1.305 1.482 -1.046 RESID 124 (S): -5.534 -0.401 5.633 1.605 0.512 -0.111 RESID 125 (C): -8.244 -0.017 7.100 0.004 -0.476 0.773 RESID 126 (H): 3.010 0.251 3.534 -2.287 1.105 0.792 RESID 127 (V): 4.321 -0.536 2.158 1.837 -2.602 1.511 RESID 128 (M): 2.051 -0.783 0.407 0.252 -0.216 -0.654 RESID 129 (D): 1.426 0.231 0.548 0.137 1.897 0.878 RESID 130 (G): 4.779 ----- 11.926 0.086 ----- 0.076 RESID 131 (H): -4.253 0.251 3.192 0.939 1.008 -1.013 RESID 132 (W): 0.779 -0.035 2.923 0.890 1.443 0.035 RESID 133 (L): -0.982 -0.191 0.340 -0.493 2.825 0.124 RESID 134 (V): 1.315 0.113 3.244 -0.441 -0.632 -0.156 RESID 135 (Y): -2.509 0.812 -3.334 -0.893 -0.892 -0.375 RESID 136 (E): -3.354 -0.229 -0.678 0.791 2.409 1.102 RESID 137 (Q): -4.684 0.180 ----- 0.143 -2.218 -0.319 RESID 138 (P): ----- -0.144 -0.355 -0.964 0.823 ----- RESID 139 (N): -2.288 -0.373 4.439 0.367 -0.396 1.436 RESID 140 (Y): 3.710 -0.447 2.342 -2.387 -0.783 0.272 RESID 141 (T): -4.786 -0.017 4.668 -1.504 0.907 -1.388 RESID 142 (G): -2.244 ----- 3.873 -0.533 ----- -0.008 RESID 143 (R): -1.793 -0.002 1.725 1.351 1.395 0.255 RESID 144 (Q): -2.121 0.270 2.640 -0.809 2.571 -0.302 RESID 145 (F): -4.795 -0.291 2.130 -0.302 -0.836 0.137 RESID 146 (Y): -1.118 0.217 2.076 -1.461 -0.468 -0.043 RESID 147 (L): -26.164 -0.131 2.989 1.096 1.324 0.358 RESID 148 (R): -3.355 -0.167 ----- 0.101 -1.182 -2.005 RESID 149 (P): ----- 0.002 -1.226 1.413 -0.238 ----- RESID 150 (G): 4.990 ----- 8.377 0.355 ----- 1.479 RESID 151 (E): -0.883 -0.768 1.305 1.430 -0.648 0.182 RESID 152 (Y): 0.712 -0.111 0.721 -0.555 -3.201 -0.514 RESID 153 (R): 6.788 -0.629 1.135 4.732 -2.221 -0.265 RESID 154 (S): -2.154 0.685 3.412 0.507 1.931 0.101 RESID 155 (Y): -1.995 -2.197 -1.681 -1.700 1.053 0.421 RESID 156 (N): 4.991 -0.440 -2.260 1.305 0.232 -1.017 RESID 157 (D): -2.746 0.081 -3.062 0.299 -0.100 0.178 RESID 158 (W): -4.908 0.407 -0.616 0.813 -1.057 0.255 RESID 159 (G): 0.103 ----- 1.729 0.445 ----- -0.281 RESID 160 (G): 1.545 ----- 5.792 1.554 ----- -0.306 RESID 161 (V): 2.106 0.144 -0.483 -0.204 -0.777 0.172 RESID 162 (T): 1.748 -0.772 4.673 -1.003 0.210 0.242 RESID 163 (S): -1.116 -0.782 3.892 -0.161 -1.646 -1.177 RESID 164 (R): -2.651 -0.370 0.083 0.738 1.653 -0.081 RESID 165 (M): -0.683 -0.335 0.533 0.584 3.545 -0.294 RESID 166 (G): -4.466 ----- 4.026 0.649 ----- 0.209 RESID 167 (S): -3.301 -1.209 6.401 1.486 -1.759 0.339 RESID 168 (I): -2.135 0.423 3.674 0.423 1.087 -0.357 RESID 169 (R): 0.156 0.266 3.331 -0.061 0.473 0.578 RESID 170 (R): -1.922 -0.980 -0.739 1.752 1.406 0.071 RESID 171 (I): -0.365 0.174 1.133 0.180 -0.930 0.257 RESID 172 (T): -5.374 0.490 4.464 -1.516 1.855 -0.817 RESID 173 (D): -2.807 -0.239 0.750 0.930 -0.036 0.494 DATA CS_STAT_INFO N RMS: 6.388 ppm Count: 161 Average Difference: 0.745 +/- 6.365 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 183 Average Difference: 0.038 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 3.473 ppm Count: 160 Average Difference: -1.951 +/- 2.882 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 170 Average Difference: -0.346 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 154 Average Difference: -0.256 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 162 Average Difference: 0.005 +/- 0.601 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.195 9.587 RESID 2 (G): CA 43.547 43.547 45.041 -1.494 RESID 3 (K): N 120.153 120.153 119.175 0.978 RESID 3 (K): HA 5.015 5.015 4.491 0.524 RESID 3 (K): C 179.140 179.140 174.631 4.509 RESID 3 (K): CA 57.310 57.310 55.392 1.918 RESID 3 (K): CB 35.698 35.698 36.562 -0.863 RESID 3 (K): H 8.398 8.398 7.691 0.707 RESID 4 (I): N 129.769 129.769 123.147 6.622 RESID 4 (I): HA 4.606 4.606 4.635 -0.029 RESID 4 (I): C 180.618 180.618 174.472 6.146 RESID 4 (I): CA 58.400 58.400 58.817 -0.417 RESID 4 (I): CB 41.019 41.019 38.909 2.110 RESID 4 (I): H 8.871 8.871 8.454 0.417 RESID 5 (I): N 125.103 125.103 127.271 -2.168 RESID 5 (I): HA 4.508 4.508 4.817 -0.309 RESID 5 (I): C 177.516 177.516 175.164 2.352 RESID 5 (I): CA 60.829 60.829 59.842 0.987 RESID 5 (I): CB 40.417 40.417 39.618 0.799 RESID 5 (I): H 8.788 8.788 8.797 -0.009 RESID 6 (F): N 125.558 125.558 126.902 -1.344 RESID 6 (F): HA 4.623 4.623 4.764 -0.141 RESID 6 (F): C 176.512 176.512 174.693 1.819 RESID 6 (F): CA 57.219 57.219 56.973 0.246 RESID 6 (F): CB 41.483 41.483 40.216 1.267 RESID 6 (F): H 8.540 8.540 9.186 -0.646 RESID 7 (Y): N 120.647 120.647 122.359 -1.712 RESID 7 (Y): HA 5.171 5.171 4.980 0.191 RESID 7 (Y): C 173.898 173.898 176.042 -2.144 RESID 7 (Y): CA 57.446 57.446 57.278 0.168 RESID 7 (Y): CB 39.310 39.310 40.787 -1.477 RESID 7 (Y): H 8.889 8.889 9.298 -0.409 RESID 8 (E): N 122.007 122.007 124.276 -2.269 RESID 8 (E): HA 4.181 4.181 4.153 0.028 RESID 8 (E): C 174.881 174.881 177.038 -2.157 RESID 8 (E): CA 60.066 60.066 58.875 1.191 RESID 8 (E): CB 32.052 32.052 30.454 1.598 RESID 8 (E): H 8.756 8.756 8.488 0.268 RESID 9 (D): N 114.203 114.203 119.142 -4.939 RESID 9 (D): HA 5.222 5.222 4.510 0.712 RESID 9 (D): CA 52.366 52.366 53.652 -1.286 RESID 9 (D): CB 43.436 43.436 42.236 1.200 RESID 9 (D): H 7.977 7.977 8.252 -0.275 RESID 11 (N): HA 3.119 3.119 4.641 -1.522 RESID 11 (N): CA 56.660 56.660 53.153 3.507 RESID 11 (N): CB 35.050 35.050 37.767 -2.717 RESID 13 (G): C 178.281 178.281 173.161 5.120 RESID 13 (G): CA 44.446 44.446 44.612 -0.166 RESID 14 (G): N 105.348 105.348 108.101 -2.753 RESID 14 (G): C 176.463 176.463 174.192 2.271 RESID 14 (G): CA 45.111 45.111 45.162 -0.051 RESID 14 (G): H 8.261 8.261 8.227 0.034 RESID 15 (R): N 119.637 119.637 125.255 -5.618 RESID 15 (R): HA 4.211 4.211 4.401 -0.190 RESID 15 (R): C 176.574 176.574 176.150 0.424 RESID 15 (R): CA 57.332 57.332 55.781 1.551 RESID 15 (R): CB 31.412 31.412 30.699 0.713 RESID 15 (R): H 8.579 8.579 8.227 0.352 RESID 16 (Y): N 114.846 114.846 124.432 -9.586 RESID 16 (Y): HA 5.858 5.858 5.392 0.466 RESID 16 (Y): C 176.510 176.510 175.025 1.485 RESID 16 (Y): CA 54.613 54.613 55.094 -0.482 RESID 16 (Y): CB 42.418 42.418 40.086 2.332 RESID 16 (Y): H 7.617 7.617 7.754 -0.137 RESID 17 (H): N 118.443 118.443 120.533 -2.090 RESID 17 (H): HA 4.810 4.810 4.856 -0.046 RESID 17 (H): C 177.970 177.970 173.486 4.484 RESID 17 (H): CA 55.562 55.562 55.292 0.270 RESID 17 (H): CB 33.604 33.604 33.395 0.209 RESID 17 (H): H 8.785 8.785 8.809 -0.024 RESID 18 (E): N 126.223 126.223 127.057 -0.834 RESID 18 (E): HA 4.838 4.838 4.731 0.107 RESID 18 (E): C 176.504 176.504 175.180 1.324 RESID 18 (E): CA 55.099 55.099 55.854 -0.755 RESID 18 (E): CB 32.122 32.122 30.282 1.840 RESID 18 (E): H 8.529 8.529 8.435 0.094 RESID 19 (C): N 121.383 121.383 124.318 -2.935 RESID 19 (C): HA 4.657 4.657 4.632 0.025 RESID 19 (C): C 178.018 178.018 174.406 3.612 RESID 19 (C): CA 58.777 58.777 57.681 1.096 RESID 19 (C): CB 29.812 29.812 29.906 -0.094 RESID 19 (C): H 9.163 9.163 9.097 0.066 RESID 20 (M): N 126.877 126.877 118.882 7.995 RESID 20 (M): HA 5.295 5.295 4.600 0.695 RESID 20 (M): C 176.776 176.776 174.557 2.219 RESID 20 (M): CA 55.260 55.260 55.393 -0.133 RESID 20 (M): CB 33.370 33.370 33.834 -0.464 RESID 20 (M): H 8.995 8.995 8.508 0.487 RESID 21 (S): N 179.042 179.042 115.326 63.716 RESID 21 (S): HA 4.658 4.658 4.716 -0.058 RESID 21 (S): C 179.042 179.042 173.693 5.349 RESID 21 (S): CA 57.586 57.586 57.447 0.140 RESID 21 (S): CB 65.782 65.782 65.016 0.765 RESID 21 (S): H 7.990 7.990 7.614 0.376 RESID 22 (D): N 117.203 117.203 123.058 -5.855 RESID 22 (D): HA 4.951 4.951 4.586 0.365 RESID 22 (D): C 173.564 173.564 175.377 -1.813 RESID 22 (D): CA 55.471 55.471 54.943 0.528 RESID 22 (D): CB 41.819 41.819 40.636 1.183 RESID 22 (D): H 8.317 8.317 8.621 -0.304 RESID 23 (C): N 121.308 121.308 121.426 -0.118 RESID 23 (C): HA 4.791 4.791 4.700 0.091 RESID 23 (C): C 177.265 177.265 174.354 2.911 RESID 23 (C): CA 59.963 59.963 58.060 1.903 RESID 23 (C): CB 29.412 29.412 29.945 -0.533 RESID 23 (C): H 9.410 9.410 8.911 0.499 RESID 24 (A): N 131.693 131.693 129.787 1.906 RESID 24 (A): HA 3.522 3.522 3.696 -0.174 RESID 24 (A): C 175.455 175.455 175.851 -0.396 RESID 24 (A): CA 54.614 54.614 53.408 1.206 RESID 24 (A): CB 19.175 19.175 18.904 0.271 RESID 24 (A): H 9.210 9.210 8.567 0.643 RESID 25 (D): N 113.873 113.873 118.301 -4.428 RESID 25 (D): HA 4.895 4.895 4.868 0.027 RESID 25 (D): C 174.970 174.970 175.523 -0.553 RESID 25 (D): CA 53.920 53.920 53.059 0.861 RESID 25 (D): CB 40.564 40.564 41.366 -0.802 RESID 25 (D): H 7.524 7.524 7.597 -0.073 RESID 26 (L): N 127.166 127.166 126.064 1.102 RESID 26 (L): HA 3.999 3.999 4.387 -0.388 RESID 26 (L): C 173.727 173.727 177.071 -3.344 RESID 26 (L): CA 56.151 56.151 54.654 1.497 RESID 26 (L): CB 42.359 42.359 42.629 -0.270 RESID 26 (L): H 8.495 8.495 9.017 -0.522 RESID 27 (H): N 118.732 118.732 119.712 -0.980 RESID 27 (H): HA 4.537 4.537 4.376 0.161 RESID 27 (H): C 175.667 175.667 175.645 0.022 RESID 27 (H): CA 57.793 57.793 59.723 -1.930 RESID 27 (H): CB 28.038 28.038 29.553 -1.515 RESID 27 (H): H 8.446 8.446 7.684 0.762 RESID 28 (S): N 112.598 112.598 113.419 -0.821 RESID 28 (S): HA 3.792 3.792 4.131 -0.339 RESID 28 (S): C 177.551 177.551 175.940 1.611 RESID 28 (S): CA 60.406 60.406 61.196 -0.790 RESID 28 (S): CB 62.814 62.814 62.717 0.097 RESID 28 (S): H 7.237 7.237 7.996 -0.759 RESID 29 (Y): N 118.301 118.301 119.009 -0.708 RESID 29 (Y): HA 4.302 4.302 4.079 0.223 RESID 29 (Y): C 176.283 176.283 176.339 -0.056 RESID 29 (Y): CA 58.668 58.668 60.630 -1.962 RESID 29 (Y): CB 39.471 39.471 38.893 0.578 RESID 29 (Y): H 7.224 7.224 7.622 -0.398 RESID 30 (F): N 112.713 112.713 110.853 1.860 RESID 30 (F): HA 4.682 4.682 4.715 -0.033 RESID 30 (F): C 177.785 177.785 174.408 3.377 RESID 30 (F): CA 55.924 55.924 55.538 0.386 RESID 30 (F): CB 39.744 39.744 40.338 -0.594 RESID 30 (F): H 7.173 7.173 7.735 -0.562 RESID 31 (N): N 115.959 115.959 120.101 -4.142 RESID 31 (N): HA 4.710 4.710 4.340 0.370 RESID 31 (N): C 176.537 176.537 174.386 2.151 RESID 31 (N): CA 53.551 53.551 52.804 0.747 RESID 31 (N): CB 40.056 40.056 38.888 1.169 RESID 31 (N): H 8.918 8.918 8.633 0.285 RESID 32 (R): N 117.693 117.693 117.894 -0.201 RESID 32 (R): HA 4.627 4.627 4.545 0.082 RESID 32 (R): C 178.177 178.177 173.574 4.603 RESID 32 (R): CA 55.156 55.156 56.334 -1.178 RESID 32 (R): CB 33.091 33.091 32.868 0.223 RESID 32 (R): H 7.893 7.893 7.872 0.021 RESID 33 (C): N 119.494 119.494 121.113 -1.619 RESID 33 (C): HA 4.952 4.952 4.840 0.112 RESID 33 (C): C 176.223 176.223 174.244 1.979 RESID 33 (C): CA 58.307 58.307 57.779 0.528 RESID 33 (C): CB 28.751 28.751 29.830 -1.079 RESID 33 (C): H 8.161 8.161 8.789 -0.628 RESID 34 (H): N 126.786 126.786 124.964 1.822 RESID 34 (H): HA 5.022 5.022 4.470 0.552 RESID 34 (H): C 176.224 176.224 174.285 1.939 RESID 34 (H): CA 56.698 56.698 56.570 0.128 RESID 34 (H): CB 33.309 33.309 31.995 1.314 RESID 34 (H): H 8.325 8.325 8.726 -0.401 RESID 35 (S): N 113.132 113.132 114.083 -0.951 RESID 35 (S): HA 5.264 5.264 5.087 0.177 RESID 35 (S): C 179.093 179.093 172.627 6.466 RESID 35 (S): CA 59.951 59.951 56.654 3.297 RESID 35 (S): CB 65.754 65.754 64.694 1.060 RESID 35 (S): H 8.489 8.489 7.987 0.502 RESID 36 (I): N 119.607 119.607 124.240 -4.633 RESID 36 (I): HA 5.369 5.369 4.489 0.880 RESID 36 (I): C 176.313 176.313 173.828 2.485 RESID 36 (I): CA 60.494 60.494 60.327 0.167 RESID 36 (I): CB 45.770 45.770 42.596 3.174 RESID 36 (I): H 8.579 8.579 8.732 -0.153 RESID 37 (R): N 126.328 126.328 125.653 0.675 RESID 37 (R): HA 4.959 4.959 4.892 0.067 RESID 37 (R): C 176.785 176.785 174.347 2.438 RESID 37 (R): CA 56.114 56.114 55.126 0.988 RESID 37 (R): CB 34.334 34.334 33.544 0.790 RESID 37 (R): H 9.342 9.342 8.812 0.530 RESID 38 (V): N 125.466 125.466 128.687 -3.221 RESID 38 (V): HA 4.324 4.324 4.534 -0.210 RESID 38 (V): C 175.196 175.196 175.955 -0.759 RESID 38 (V): CA 62.436 62.436 62.065 0.371 RESID 38 (V): CB 31.674 31.674 32.352 -0.678 RESID 38 (V): H 9.122 9.122 9.000 0.122 RESID 39 (E): N 128.582 128.582 128.356 0.226 RESID 39 (E): HA 4.084 4.084 4.162 -0.078 RESID 39 (E): C 175.200 175.200 175.976 -0.776 RESID 39 (E): CA 58.498 58.498 58.897 -0.399 RESID 39 (E): CB 31.830 31.830 30.709 1.121 RESID 39 (E): H 8.258 8.258 8.545 -0.287 RESID 40 (S): N 108.412 108.412 109.449 -1.037 RESID 40 (S): HA 4.343 4.343 4.453 -0.110 RESID 40 (S): C 178.000 178.000 172.945 5.055 RESID 40 (S): CA 57.623 57.623 58.360 -0.737 RESID 40 (S): CB 64.539 64.539 64.249 0.290 RESID 40 (S): H 7.753 7.753 7.353 0.400 RESID 41 (G): N 109.451 109.451 111.449 -1.998 RESID 41 (G): C 179.855 179.855 172.889 6.966 RESID 41 (G): CA 44.884 44.884 44.767 0.117 RESID 41 (G): H 8.714 8.714 8.370 0.344 RESID 42 (C): N 112.295 112.295 116.815 -4.520 RESID 42 (C): HA 4.934 4.934 5.022 -0.088 RESID 42 (C): C 178.663 178.663 173.368 5.295 RESID 42 (C): CA 56.877 56.877 56.632 0.245 RESID 42 (C): CB 31.679 31.679 31.131 0.548 RESID 42 (C): H 7.794 7.794 8.510 -0.716 RESID 43 (F): N 118.841 118.841 121.064 -2.223 RESID 43 (F): HA 5.124 5.124 4.727 0.397 RESID 43 (F): C 178.045 178.045 172.840 5.205 RESID 43 (F): CA 56.490 56.490 57.105 -0.615 RESID 43 (F): CB 44.957 44.957 43.843 1.114 RESID 43 (F): H 8.509 8.509 8.159 0.350 RESID 44 (M): N 119.494 119.494 125.608 -6.114 RESID 44 (M): HA 5.442 5.442 4.932 0.510 RESID 44 (M): C 174.336 174.336 173.858 0.478 RESID 44 (M): CA 52.992 52.992 52.889 0.103 RESID 44 (M): CB 33.835 33.835 35.405 -1.570 RESID 44 (M): H 9.110 9.110 8.012 1.098 RESID 45 (V): N 117.666 117.666 122.210 -4.544 RESID 45 (V): HA 5.387 5.387 4.836 0.551 RESID 45 (V): C 177.844 177.844 173.439 4.405 RESID 45 (V): CA 59.633 59.633 59.141 0.492 RESID 45 (V): CB 34.280 34.280 34.089 0.191 RESID 45 (V): H 9.345 9.345 8.666 0.679 RESID 46 (Y): N 117.876 117.876 122.864 -4.988 RESID 46 (Y): HA 6.005 6.005 5.223 0.782 RESID 46 (Y): C 173.152 173.152 175.864 -2.712 RESID 46 (Y): CA 56.683 56.683 57.165 -0.482 RESID 46 (Y): CB 41.025 41.025 42.083 -1.058 RESID 46 (Y): H 8.145 8.145 9.242 -1.097 RESID 47 (D): N 119.783 119.783 122.389 -2.606 RESID 47 (D): HA 4.885 4.885 4.713 0.172 RESID 47 (D): C 176.040 176.040 175.637 0.403 RESID 47 (D): CA 53.826 53.826 54.832 -1.006 RESID 47 (D): CB 41.067 41.067 42.011 -0.944 RESID 47 (D): H 8.690 8.690 8.730 -0.040 RESID 48 (R): N 116.008 116.008 117.693 -1.685 RESID 48 (R): HA 4.738 4.738 4.659 0.079 RESID 48 (R): C 175.495 175.495 175.216 0.279 RESID 48 (R): CA 54.345 54.345 54.442 -0.097 RESID 48 (R): CB 34.662 34.662 33.414 1.248 RESID 48 (R): H 7.627 7.627 8.078 -0.451 RESID 49 (T): N 110.526 110.526 115.247 -4.721 RESID 49 (T): HA 3.790 3.790 4.175 -0.385 RESID 49 (T): C 176.951 176.951 175.077 1.874 RESID 49 (T): CA 62.112 62.112 62.979 -0.867 RESID 49 (T): CB 70.189 70.189 68.979 1.210 RESID 49 (T): H 8.173 8.173 8.384 -0.211 RESID 50 (N): N 112.515 112.515 121.206 -8.691 RESID 50 (N): HA 3.249 3.249 3.675 -0.426 RESID 50 (N): C 178.172 178.172 173.288 4.884 RESID 50 (N): CA 54.377 54.377 53.840 0.537 RESID 50 (N): CB 36.907 36.907 37.639 -0.732 RESID 50 (N): H 9.654 9.654 8.020 1.634 RESID 51 (F): N 110.557 110.557 110.898 -0.341 RESID 51 (F): HA 2.650 2.650 2.561 0.089 RESID 51 (F): C 176.292 176.292 174.352 1.940 RESID 51 (F): CA 55.668 55.668 58.163 -2.495 RESID 51 (F): CB 35.932 35.932 35.144 0.788 RESID 51 (F): H 7.568 7.568 7.076 0.492 RESID 52 (M): N 117.547 117.547 116.445 1.102 RESID 52 (M): HA 4.859 4.859 4.950 -0.091 RESID 52 (M): C 177.399 177.399 175.321 2.078 RESID 52 (M): CA 53.946 53.946 55.190 -1.244 RESID 52 (M): CB 35.335 35.335 37.563 -2.228 RESID 52 (M): H 6.355 6.355 7.547 -1.192 RESID 53 (G): N 103.445 103.445 107.295 -3.850 RESID 53 (G): C 175.327 175.327 173.421 1.906 RESID 53 (G): CA 44.583 44.583 44.738 -0.155 RESID 53 (G): H 8.256 8.256 8.521 -0.265 RESID 54 (R): N 124.195 124.195 122.965 1.230 RESID 54 (R): HA 4.162 4.162 4.055 0.107 RESID 54 (R): C 177.235 177.235 175.723 1.512 RESID 54 (R): CA 57.200 57.200 57.211 -0.011 RESID 54 (R): CB 31.215 31.215 30.369 0.846 RESID 54 (R): H 9.034 9.034 8.539 0.495 RESID 55 (Q): N 118.867 118.867 122.370 -3.503 RESID 55 (Q): HA 5.019 5.019 4.831 0.188 RESID 55 (Q): C 176.166 176.166 174.806 1.360 RESID 55 (Q): CA 53.114 53.114 54.362 -1.248 RESID 55 (Q): CB 31.471 31.471 30.716 0.755 RESID 55 (Q): H 7.657 7.657 8.254 -0.597 RESID 56 (Y): N 117.323 117.323 122.146 -4.823 RESID 56 (Y): HA 4.450 4.450 4.664 -0.214 RESID 56 (Y): C 177.276 177.276 173.910 3.366 RESID 56 (Y): CA 57.213 57.213 57.076 0.137 RESID 56 (Y): CB 41.560 41.560 42.233 -0.673 RESID 56 (Y): H 8.704 8.704 8.811 -0.107 RESID 57 (F): N 125.557 125.557 124.615 0.942 RESID 57 (F): HA 5.217 5.217 4.862 0.355 RESID 57 (F): C 176.412 176.412 174.339 2.073 RESID 57 (F): CA 58.371 58.371 57.069 1.302 RESID 57 (F): CB 40.989 40.989 40.217 0.772 RESID 57 (F): H 8.600 8.600 8.718 -0.118 RESID 58 (L): N 129.141 129.141 129.617 -0.476 RESID 58 (L): HA 4.355 4.355 4.670 -0.315 RESID 58 (L): C 177.356 177.356 175.232 2.124 RESID 58 (L): CA 53.850 53.850 53.385 0.465 RESID 58 (L): CB 44.886 44.886 43.150 1.736 RESID 58 (L): H 8.969 8.969 8.352 0.617 RESID 59 (R): N 118.569 118.569 122.451 -3.882 RESID 59 (R): HA 4.563 4.563 4.620 -0.057 RESID 59 (R): C 175.341 175.341 175.572 -0.231 RESID 59 (R): CA 53.734 53.734 53.793 -0.059 RESID 59 (R): CB 32.396 32.396 32.601 -0.205 RESID 59 (R): H 7.107 7.107 8.010 -0.903 RESID 60 (R): N 121.635 121.635 122.459 -0.824 RESID 60 (R): HA 3.965 3.965 3.901 0.064 RESID 60 (R): C 175.525 175.525 175.303 0.222 RESID 60 (R): CA 57.954 57.954 57.654 0.300 RESID 60 (R): CB 30.890 30.890 29.390 1.500 RESID 60 (R): H 8.258 8.258 8.052 0.206 RESID 61 (G): N 112.955 112.955 114.534 -1.579 RESID 61 (G): C 180.518 180.518 171.443 9.075 RESID 61 (G): CA 44.678 44.678 44.684 -0.006 RESID 61 (G): H 8.706 8.706 8.069 0.637 RESID 62 (E): N 117.563 117.563 119.949 -2.386 RESID 62 (E): HA 4.549 4.549 4.593 -0.044 RESID 62 (E): C 176.249 176.249 175.334 0.915 RESID 62 (E): CA 55.813 55.813 55.297 0.516 RESID 62 (E): CB 32.844 32.844 31.653 1.191 RESID 62 (E): H 8.161 8.161 8.333 -0.172 RESID 63 (Y): N 119.057 119.057 126.068 -7.011 RESID 63 (Y): HA 5.176 5.176 4.932 0.244 RESID 63 (Y): CA 55.273 55.273 56.296 -1.023 RESID 63 (Y): CB 38.048 38.048 39.114 -1.066 RESID 63 (Y): H 8.827 8.827 8.917 -0.090 RESID 64 (P): HA 3.684 3.684 4.015 -0.331 RESID 64 (P): CA 64.970 64.970 63.802 1.168 RESID 64 (P): CB 32.135 32.135 32.436 -0.301 RESID 65 (D): N 118.810 118.810 115.150 3.660 RESID 65 (D): HA 5.047 5.047 5.269 -0.222 RESID 65 (D): C 174.175 174.175 175.238 -1.063 RESID 65 (D): CA 53.574 53.574 54.031 -0.457 RESID 65 (D): CB 39.805 39.805 43.985 -4.180 RESID 65 (D): H 8.600 8.600 7.695 0.905 RESID 66 (Y): N 119.662 119.662 118.014 1.648 RESID 66 (Y): HA 4.401 4.401 4.851 -0.450 RESID 66 (Y): C 175.431 175.431 174.108 1.323 RESID 66 (Y): CA 60.973 60.973 57.532 3.441 RESID 66 (Y): CB 38.024 38.024 39.373 -1.349 RESID 66 (Y): H 6.530 6.530 7.999 -1.469 RESID 67 (M): N 121.502 121.502 118.767 2.735 RESID 67 (M): HA 3.626 3.626 4.274 -0.648 RESID 67 (M): C 172.742 172.742 177.445 -4.703 RESID 67 (M): CA 59.998 59.998 56.532 3.466 RESID 67 (M): CB 32.064 32.064 33.328 -1.264 RESID 67 (M): H 8.299 8.299 7.821 0.478 RESID 68 (R): N 116.824 116.824 118.418 -1.594 RESID 68 (R): HA 4.155 4.155 4.382 -0.227 RESID 68 (R): C 171.982 171.982 176.462 -4.480 RESID 68 (R): CA 58.600 58.600 58.045 0.554 RESID 68 (R): CB 31.056 31.056 30.067 0.989 RESID 68 (R): H 6.919 6.919 8.171 -1.252 RESID 69 (T): N 111.292 111.292 114.078 -2.786 RESID 69 (T): HA 4.101 4.101 4.231 -0.130 RESID 69 (T): C 174.584 174.584 174.671 -0.087 RESID 69 (T): CA 65.512 65.512 65.215 0.297 RESID 69 (T): CB 68.821 68.821 68.879 -0.058 RESID 69 (T): H 8.020 8.020 8.184 -0.164 RESID 70 (M): N 117.481 117.481 118.047 -0.566 RESID 70 (M): HA 4.496 4.496 4.680 -0.184 RESID 70 (M): C 175.015 175.015 176.383 -1.368 RESID 70 (M): CA 56.029 56.029 55.671 0.358 RESID 70 (M): CB 33.013 33.013 34.477 -1.464 RESID 70 (M): H 8.315 8.315 7.535 0.780 RESID 71 (G): N 108.537 108.537 108.932 -0.395 RESID 71 (G): C 176.534 176.534 173.313 3.221 RESID 71 (G): CA 47.209 47.209 45.262 1.947 RESID 71 (G): H 7.352 7.352 7.856 -0.504 RESID 72 (M): N 118.363 118.363 117.894 0.469 RESID 72 (M): HA 4.375 4.375 4.769 -0.394 RESID 72 (M): C 176.034 176.034 175.296 0.738 RESID 72 (M): CA 55.884 55.884 54.351 1.533 RESID 72 (M): CB 35.756 35.756 35.579 0.177 RESID 72 (M): H 7.888 7.888 7.486 0.402 RESID 73 (N): N 119.052 119.052 123.951 -4.899 RESID 73 (N): HA 4.721 4.721 4.784 -0.063 RESID 73 (N): C 177.307 177.307 174.071 3.236 RESID 73 (N): CA 53.866 53.866 52.419 1.447 RESID 73 (N): CB 39.872 39.872 37.609 2.263 RESID 73 (N): H 8.956 8.956 8.911 0.045 RESID 74 (D): N 118.536 118.536 116.492 2.044 RESID 74 (D): HA 4.876 4.876 4.583 0.293 RESID 74 (D): C 177.595 177.595 174.520 3.075 RESID 74 (D): CA 52.546 52.546 53.234 -0.688 RESID 74 (D): CB 44.043 44.043 41.118 2.925 RESID 74 (D): H 7.831 7.831 7.661 0.170 RESID 75 (C): N 116.378 116.378 116.090 0.288 RESID 75 (C): HA 4.661 4.661 5.218 -0.557 RESID 75 (C): C 177.301 177.301 175.268 2.033 RESID 75 (C): CA 58.072 58.072 56.455 1.617 RESID 75 (C): CB 29.613 29.613 30.792 -1.179 RESID 75 (C): H 8.527 8.527 8.505 0.022 RESID 76 (V): N 116.516 116.516 115.567 0.949 RESID 76 (V): HA 3.910 3.910 4.197 -0.287 RESID 76 (V): C 175.906 175.906 176.233 -0.327 RESID 76 (V): CA 63.823 63.823 63.087 0.736 RESID 76 (V): CB 32.705 32.705 32.816 -0.110 RESID 76 (V): H 7.296 7.296 8.137 -0.841 RESID 77 (R): N 120.435 120.435 120.352 0.083 RESID 77 (R): HA 4.380 4.380 4.519 -0.139 RESID 77 (R): C 175.519 175.519 176.087 -0.568 RESID 77 (R): CA 55.408 55.408 55.292 0.116 RESID 77 (R): CB 34.212 34.212 31.464 2.748 RESID 77 (R): H 8.923 8.923 8.497 0.426 RESID 78 (S): N 110.315 110.315 114.239 -3.924 RESID 78 (S): HA 4.533 4.533 5.330 -0.797 RESID 78 (S): C 177.603 177.603 172.758 4.845 RESID 78 (S): CA 59.512 59.512 57.076 2.436 RESID 78 (S): CB 65.883 65.883 65.590 0.293 RESID 78 (S): H 8.100 8.100 8.127 -0.027 RESID 79 (C): N 112.901 112.901 118.882 -5.981 RESID 79 (C): HA 6.317 6.317 5.122 1.195 RESID 79 (C): C 179.601 179.601 172.548 7.053 RESID 79 (C): CA 56.479 56.479 58.844 -2.365 RESID 79 (C): CB 32.350 32.350 32.786 -0.436 RESID 79 (C): H 9.438 9.438 9.178 0.260 RESID 80 (R): N 122.877 122.877 122.063 0.814 RESID 80 (R): HA 5.027 5.027 4.889 0.138 RESID 80 (R): C 176.888 176.888 173.684 3.204 RESID 80 (R): CA 54.686 54.686 54.684 0.003 RESID 80 (R): CB 34.686 34.686 34.465 0.222 RESID 80 (R): H 10.005 10.005 8.975 1.030 RESID 81 (M): N 125.699 125.699 123.646 2.053 RESID 81 (M): HA 3.494 3.494 4.489 -0.995 RESID 81 (M): C 176.369 176.369 175.169 1.200 RESID 81 (M): CA 55.587 55.587 55.498 0.089 RESID 81 (M): CB 34.241 34.241 34.865 -0.624 RESID 81 (M): H 9.198 9.198 8.601 0.597 RESID 82 (I): N 131.119 131.119 125.248 5.871 RESID 82 (I): HA 4.034 4.034 4.490 -0.456 RESID 82 (I): CA 58.850 58.850 58.282 0.568 RESID 82 (I): CB 38.193 38.193 37.472 0.721 RESID 82 (I): H 7.744 7.744 8.516 -0.772 RESID 83 (P): HA 4.201 4.201 4.642 -0.441 RESID 83 (P): C 176.434 176.434 177.170 -0.736 RESID 83 (P): CA 62.426 62.426 62.069 0.357 RESID 83 (P): CB 32.394 32.394 32.681 -0.287 RESID 84 (L): N 120.509 120.509 123.269 -2.760 RESID 84 (L): HA 4.240 4.240 4.570 -0.330 RESID 84 (L): C 174.899 174.899 176.206 -1.307 RESID 84 (L): CA 54.527 54.527 54.217 0.310 RESID 84 (L): CB 41.560 41.560 40.508 1.052 RESID 84 (L): H 7.873 7.873 8.555 -0.682 RESID 85 (H): N 125.245 125.245 121.563 3.682 RESID 85 (H): HA 4.584 4.584 4.732 -0.148 RESID 85 (H): CA 56.167 56.167 55.574 0.593 RESID 85 (H): CB 32.644 32.644 30.507 2.137 RESID 85 (H): H 8.600 8.600 8.238 0.362 RESID 86 (H): HA 4.761 4.761 4.508 0.253 RESID 86 (H): C 177.250 177.250 173.595 3.655 RESID 86 (H): CA 54.709 54.709 54.544 0.165 RESID 86 (H): CB 29.670 29.670 30.484 -0.814 RESID 86 (H): H 8.500 8.500 8.955 -0.455 RESID 87 (G): N 107.909 107.909 111.938 -4.029 RESID 87 (G): C 178.627 178.627 173.445 5.182 RESID 87 (G): CA 44.861 44.861 44.564 0.297 RESID 87 (G): H 6.662 6.662 8.125 -1.463 RESID 88 (S): N 116.742 116.742 116.544 0.198 RESID 88 (S): HA 4.528 4.528 4.667 -0.139 RESID 88 (S): C 178.527 178.527 172.932 5.595 RESID 88 (S): CA 58.279 58.279 57.630 0.649 RESID 88 (S): CB 64.360 64.360 65.573 -1.212 RESID 88 (S): H 8.235 8.235 8.023 0.212 RESID 89 (F): N 119.985 119.985 123.996 -4.011 RESID 89 (F): HA 4.568 4.568 4.783 -0.215 RESID 89 (F): C 176.551 176.551 175.241 1.310 RESID 89 (F): CA 56.735 56.735 57.727 -0.992 RESID 89 (F): CB 41.321 41.321 40.942 0.379 RESID 89 (F): H 8.478 8.478 8.837 -0.359 RESID 90 (K): N 122.179 122.179 127.302 -5.123 RESID 90 (K): HA 5.156 5.156 4.882 0.274 RESID 90 (K): C 177.501 177.501 173.935 3.566 RESID 90 (K): CA 57.812 57.812 56.360 1.452 RESID 90 (K): CB 35.701 35.701 36.316 -0.615 RESID 90 (K): H 9.130 9.130 8.799 0.331 RESID 91 (M): N 127.037 127.037 125.900 1.137 RESID 91 (M): HA 4.835 4.835 4.813 0.022 RESID 91 (M): C 179.276 179.276 173.999 5.277 RESID 91 (M): CA 54.527 54.527 53.848 0.679 RESID 91 (M): CB 36.920 36.920 36.167 0.753 RESID 91 (M): H 9.202 9.202 8.851 0.351 RESID 92 (R): N 121.520 121.520 126.065 -4.545 RESID 92 (R): HA 4.868 4.868 4.555 0.313 RESID 92 (R): C 177.432 177.432 174.915 2.517 RESID 92 (R): CA 54.998 54.998 55.191 -0.194 RESID 92 (R): CB 34.485 34.485 31.528 2.957 RESID 92 (R): H 8.776 8.776 8.983 -0.207 RESID 93 (L): N 124.749 124.749 125.061 -0.312 RESID 93 (L): HA 4.275 4.275 4.396 -0.121 RESID 93 (L): C 176.662 176.662 175.047 1.615 RESID 93 (L): CA 53.696 53.696 53.879 -0.183 RESID 93 (L): CB 44.890 44.890 44.242 0.648 RESID 93 (L): H 8.841 8.841 8.812 0.029 RESID 94 (Y): N 116.673 116.673 120.884 -4.211 RESID 94 (Y): HA 5.424 5.424 4.943 0.481 RESID 94 (Y): C 175.232 175.232 175.600 -0.368 RESID 94 (Y): CA 57.061 57.061 57.017 0.044 RESID 94 (Y): CB 40.363 40.363 41.467 -1.104 RESID 94 (Y): H 8.161 8.161 8.917 -0.756 RESID 95 (E): N 121.556 121.556 123.303 -1.747 RESID 95 (E): HA 4.034 4.034 4.272 -0.238 RESID 95 (E): C 174.587 174.587 176.445 -1.858 RESID 95 (E): CA 58.960 58.960 58.402 0.558 RESID 95 (E): CB 33.524 33.524 30.274 3.250 RESID 95 (E): H 8.537 8.537 8.577 -0.040 RESID 96 (H): N 113.214 113.214 116.709 -3.495 RESID 96 (H): HA 5.306 5.306 4.741 0.565 RESID 96 (H): C 175.830 175.830 174.823 1.007 RESID 96 (H): CA 53.146 53.146 53.390 -0.244 RESID 96 (H): CB 33.364 33.364 32.139 1.226 RESID 96 (H): H 8.154 8.154 7.828 0.326 RESID 97 (S): N 115.997 115.997 115.069 0.928 RESID 97 (S): HA 4.196 4.196 4.753 -0.557 RESID 97 (S): C 177.588 177.588 175.513 2.075 RESID 97 (S): CA 59.180 59.180 59.617 -0.437 RESID 97 (S): CB 63.740 63.740 64.265 -0.525 RESID 97 (S): H 8.728 8.728 8.592 0.136 RESID 98 (D): N 116.560 116.560 122.000 -5.440 RESID 98 (D): HA 3.965 3.965 4.278 -0.313 RESID 98 (D): C 176.991 176.991 175.193 1.798 RESID 98 (D): CA 56.873 56.873 57.044 -0.171 RESID 98 (D): CB 39.514 39.514 39.944 -0.430 RESID 98 (D): H 9.714 9.714 8.825 0.889 RESID 99 (M): N 112.109 112.109 121.340 -9.231 RESID 99 (M): HA 2.689 2.689 4.137 -1.448 RESID 99 (M): C 176.133 176.133 174.415 1.718 RESID 99 (M): CA 56.596 56.596 55.177 1.419 RESID 99 (M): CB 27.203 27.203 33.395 -6.192 RESID 99 (M): H 8.425 8.425 7.861 0.564 RESID 100 (G): N 104.572 104.572 107.433 -2.861 RESID 100 (G): C 177.855 177.855 173.913 3.942 RESID 100 (G): CA 44.345 44.345 43.913 0.432 RESID 100 (G): H 6.670 6.670 7.577 -0.907 RESID 101 (G): N 105.792 105.792 107.460 -1.668 RESID 101 (G): C 177.525 177.525 173.989 3.536 RESID 101 (G): CA 45.106 45.106 44.198 0.908 RESID 101 (G): H 8.446 8.446 7.982 0.464 RESID 102 (R): N 121.688 121.688 120.543 1.145 RESID 102 (R): HA 3.998 3.998 4.211 -0.213 RESID 102 (R): C 177.803 177.803 176.514 1.289 RESID 102 (R): CA 58.368 58.368 56.025 2.343 RESID 102 (R): CB 31.684 31.684 30.995 0.689 RESID 102 (R): H 8.785 8.785 8.172 0.613 RESID 103 (M): N 122.371 122.371 122.023 0.348 RESID 103 (M): HA 4.754 4.754 4.872 -0.118 RESID 103 (M): C 175.490 175.490 174.660 0.830 RESID 103 (M): CA 53.993 53.993 54.145 -0.152 RESID 103 (M): CB 34.860 34.860 33.166 1.694 RESID 103 (M): H 7.905 7.905 8.236 -0.331 RESID 104 (M): N 127.629 127.629 123.974 3.655 RESID 104 (M): HA 4.318 4.318 4.472 -0.154 RESID 104 (M): C 177.870 177.870 174.499 3.371 RESID 104 (M): CA 54.080 54.080 53.604 0.476 RESID 104 (M): CB 35.315 35.315 34.618 0.697 RESID 104 (M): H 8.796 8.796 8.214 0.582 RESID 105 (E): N 123.753 123.753 122.082 1.671 RESID 105 (E): HA 4.846 4.846 4.958 -0.112 RESID 105 (E): C 176.871 176.871 175.596 1.275 RESID 105 (E): CA 55.688 55.688 55.354 0.334 RESID 105 (E): CB 33.515 33.515 31.711 1.804 RESID 105 (E): H 8.467 8.467 8.446 0.021 RESID 106 (L): N 125.076 125.076 125.155 -0.079 RESID 106 (L): HA 4.888 4.888 4.877 0.011 RESID 106 (L): C 175.666 175.666 175.184 0.482 RESID 106 (L): CA 54.900 54.900 54.977 -0.077 RESID 106 (L): CB 46.797 46.797 45.330 1.467 RESID 106 (L): H 8.933 8.933 8.793 0.140 RESID 107 (M): N 120.889 120.889 124.625 -3.736 RESID 107 (M): HA 5.152 5.152 4.965 0.187 RESID 107 (M): C 177.873 177.873 174.752 3.121 RESID 107 (M): CA 55.430 55.430 55.518 -0.088 RESID 107 (M): CB 35.107 35.107 33.634 1.473 RESID 107 (M): H 9.099 9.099 8.985 0.114 RESID 108 (D): N 120.261 120.261 118.396 1.865 RESID 108 (D): HA 4.449 4.449 4.905 -0.456 RESID 108 (D): C 178.998 178.998 174.828 4.170 RESID 108 (D): CA 51.953 51.953 53.443 -1.490 RESID 108 (D): CB 43.335 43.335 42.603 0.732 RESID 108 (D): H 7.874 7.874 7.852 0.022 RESID 109 (D): N 115.191 115.191 120.322 -5.131 RESID 109 (D): HA 4.838 4.838 4.768 0.070 RESID 109 (D): C 174.768 174.768 175.375 -0.607 RESID 109 (D): CA 55.106 55.106 54.005 1.101 RESID 109 (D): CB 41.058 41.058 41.958 -0.900 RESID 109 (D): H 8.065 8.065 8.483 -0.418 RESID 110 (C): N 120.716 120.716 124.255 -3.539 RESID 110 (C): HA 5.139 5.139 5.067 0.072 RESID 110 (C): CA 55.817 55.817 55.284 0.533 RESID 110 (C): CB 29.730 29.730 29.559 0.171 RESID 110 (C): H 9.583 9.583 8.561 1.022 RESID 111 (P): HA 3.971 3.971 4.153 -0.182 RESID 111 (P): CA 64.144 64.144 64.324 -0.180 RESID 111 (P): CB 31.909 31.909 32.315 -0.406 RESID 112 (N): N 116.300 116.300 115.679 0.621 RESID 112 (N): HA 4.775 4.775 4.933 -0.158 RESID 112 (N): C 175.948 175.948 175.351 0.597 RESID 112 (N): CA 54.121 54.121 52.366 1.755 RESID 112 (N): CB 38.709 38.709 39.938 -1.229 RESID 112 (N): H 7.385 7.385 7.798 -0.413 RESID 113 (L): N 129.895 129.895 123.972 5.923 RESID 113 (L): HA 4.157 4.157 4.129 0.028 RESID 113 (L): C 173.709 173.709 178.183 -4.474 RESID 113 (L): CA 58.889 58.889 57.922 0.967 RESID 113 (L): CB 42.451 42.451 42.506 -0.055 RESID 113 (L): H 8.154 8.154 8.550 -0.396 RESID 114 (M): N 120.939 120.939 116.773 4.166 RESID 114 (M): HA 4.204 4.204 4.127 0.077 RESID 114 (M): C 171.942 171.942 178.119 -6.177 RESID 114 (M): CA 58.354 58.354 58.569 -0.215 RESID 114 (M): CB 31.118 31.118 31.615 -0.497 RESID 114 (M): H 8.421 8.421 8.105 0.316 RESID 115 (D): N 119.204 119.204 117.853 1.351 RESID 115 (D): HA 4.273 4.273 4.553 -0.280 RESID 115 (D): C 174.228 174.228 177.682 -3.454 RESID 115 (D): CA 56.737 56.737 55.641 1.096 RESID 115 (D): CB 40.621 40.621 41.011 -0.390 RESID 115 (D): H 7.695 7.695 7.699 -0.004 RESID 116 (R): N 116.937 116.937 118.831 -1.894 RESID 116 (R): HA 4.058 4.058 4.032 0.026 RESID 116 (R): C 174.084 174.084 177.680 -3.596 RESID 116 (R): CA 57.839 57.839 58.445 -0.606 RESID 116 (R): CB 32.099 32.099 30.729 1.370 RESID 116 (R): H 7.118 7.118 7.361 -0.243 RESID 117 (F): N 113.914 113.914 115.698 -1.784 RESID 117 (F): HA 5.125 5.125 4.709 0.416 RESID 117 (F): C 175.681 175.681 175.640 0.041 RESID 117 (F): CA 57.040 57.040 57.392 -0.352 RESID 117 (F): CB 41.881 41.881 39.621 2.260 RESID 117 (F): H 8.641 8.641 7.893 0.748 RESID 118 (N): N 117.137 117.137 118.537 -1.400 RESID 118 (N): HA 4.846 4.846 4.554 0.292 RESID 118 (N): C 177.553 177.553 174.233 3.320 RESID 118 (N): CA 55.038 55.038 54.305 0.733 RESID 118 (N): CB 38.049 38.049 37.518 0.531 RESID 118 (N): H 8.478 8.478 8.013 0.465 RESID 119 (M): N 114.316 114.316 115.006 -0.690 RESID 119 (M): HA 4.386 4.386 4.775 -0.389 RESID 119 (M): C 178.321 178.321 173.426 4.895 RESID 119 (M): CA 55.950 55.950 55.107 0.843 RESID 119 (M): CB 37.233 37.233 35.411 1.822 RESID 119 (M): H 7.286 7.286 7.243 0.043 RESID 120 (S): N 111.310 111.310 115.666 -4.356 RESID 120 (S): HA 4.682 4.682 4.962 -0.280 RESID 120 (S): C 179.047 179.047 173.127 5.920 RESID 120 (S): CA 57.435 57.435 57.927 -0.492 RESID 120 (S): CB 65.594 65.594 64.667 0.927 RESID 120 (S): H 8.361 8.361 8.369 -0.008 RESID 121 (D): N 120.422 120.422 121.657 -1.235 RESID 121 (D): HA 5.082 5.082 5.338 -0.256 RESID 121 (D): C 177.532 177.532 174.808 2.724 RESID 121 (D): CA 53.630 53.630 53.135 0.495 RESID 121 (D): CB 43.513 43.513 42.966 0.547 RESID 121 (D): H 6.829 6.829 7.450 -0.621 RESID 122 (F): N 120.611 120.611 121.192 -0.581 RESID 122 (F): HA 4.695 4.695 5.024 -0.329 RESID 122 (F): C 177.316 177.316 175.293 2.023 RESID 122 (F): CA 57.660 57.660 55.941 1.719 RESID 122 (F): CB 40.871 40.871 40.341 0.530 RESID 122 (F): H 8.376 8.376 8.217 0.159 RESID 123 (H): N 116.193 116.193 118.458 -2.265 RESID 123 (H): HA 4.765 4.765 5.026 -0.261 RESID 123 (H): C 176.431 176.431 175.381 1.050 RESID 123 (H): CA 57.604 57.604 55.951 1.653 RESID 123 (H): CB 33.280 33.280 30.895 2.385 RESID 123 (H): H 7.577 7.577 9.062 -1.485 RESID 124 (S): N 107.332 107.332 112.343 -5.011 RESID 124 (S): HA 4.698 4.698 5.380 -0.682 RESID 124 (S): C 178.179 178.179 172.731 5.448 RESID 124 (S): CA 59.556 59.556 57.168 2.388 RESID 124 (S): CB 65.667 65.667 66.405 -0.738 RESID 124 (S): H 8.256 8.256 8.499 -0.243 RESID 125 (C): N 113.874 113.874 119.800 -5.926 RESID 125 (C): HA 5.551 5.551 5.439 0.112 RESID 125 (C): C 179.655 179.655 172.621 7.034 RESID 125 (C): CA 57.871 57.871 58.518 -0.647 RESID 125 (C): CB 30.586 30.586 30.961 -0.375 RESID 125 (C): H 9.561 9.561 8.888 0.673 RESID 126 (H): N 124.829 124.829 121.191 3.638 RESID 126 (H): HA 5.481 5.481 5.280 0.201 RESID 126 (H): C 176.575 176.575 173.053 3.522 RESID 126 (H): CA 53.307 53.307 55.717 -2.410 RESID 126 (H): CB 35.123 35.123 33.997 1.126 RESID 126 (H): H 9.858 9.858 8.891 0.967 RESID 127 (V): N 128.620 128.620 125.010 3.610 RESID 127 (V): HA 3.874 3.874 4.256 -0.382 RESID 127 (V): C 176.660 176.660 175.117 1.543 RESID 127 (V): CA 63.485 63.485 61.024 2.461 RESID 127 (V): CB 30.999 30.999 33.662 -2.663 RESID 127 (V): H 9.408 9.408 7.886 1.522 RESID 128 (M): N 129.466 129.466 124.550 4.916 RESID 128 (M): HA 3.930 3.930 4.744 -0.814 RESID 128 (M): C 176.093 176.093 176.258 -0.165 RESID 128 (M): CA 58.109 58.109 55.563 2.546 RESID 128 (M): CB 34.019 34.019 32.563 1.456 RESID 128 (M): H 7.906 7.906 8.689 -0.783 RESID 129 (D): N 116.435 116.435 114.737 1.698 RESID 129 (D): HA 4.832 4.832 4.525 0.307 RESID 129 (D): C 174.959 174.959 174.764 0.195 RESID 129 (D): CA 54.180 54.180 54.172 0.008 RESID 129 (D): CB 45.131 45.131 42.717 2.414 RESID 129 (D): H 8.349 8.349 7.551 0.798 RESID 130 (G): N 113.062 113.062 106.958 6.104 RESID 130 (G): C 183.642 183.642 171.855 11.787 RESID 130 (G): CA 44.472 44.472 44.820 -0.348 RESID 130 (G): H 8.479 8.479 8.042 0.437 RESID 131 (H): N 114.389 114.389 119.285 -4.896 RESID 131 (H): HA 5.002 5.002 4.732 0.270 RESID 131 (H): C 176.470 176.470 173.531 2.939 RESID 131 (H): CA 56.318 56.318 55.001 1.317 RESID 131 (H): CB 34.035 34.035 32.918 1.117 RESID 131 (H): H 6.228 6.228 7.826 -1.598 RESID 132 (W): N 122.333 122.333 122.969 -0.636 RESID 132 (W): HA 5.135 5.135 5.080 0.055 RESID 132 (W): C 177.557 177.557 174.206 3.351 RESID 132 (W): CA 56.896 56.896 55.933 0.963 RESID 132 (W): CB 33.795 33.795 32.099 1.696 RESID 132 (W): H 8.838 8.838 8.757 0.081 RESID 133 (L): N 121.883 121.883 124.268 -2.385 RESID 133 (L): HA 5.122 5.122 5.099 0.023 RESID 133 (L): C 176.457 176.457 174.802 1.655 RESID 133 (L): CA 53.536 53.536 53.177 0.359 RESID 133 (L): CB 46.570 46.570 44.402 2.168 RESID 133 (L): H 9.403 9.403 9.194 0.209 RESID 134 (V): N 123.013 123.013 126.179 -3.166 RESID 134 (V): HA 4.559 4.559 4.414 0.145 RESID 134 (V): C 177.780 177.780 174.500 3.280 RESID 134 (V): CA 60.949 60.949 60.872 0.077 RESID 134 (V): CB 34.089 34.089 34.505 -0.416 RESID 134 (V): H 8.948 8.948 9.114 -0.166 RESID 135 (Y): N 122.405 122.405 124.690 -2.285 RESID 135 (Y): HA 5.540 5.540 4.821 0.719 RESID 135 (Y): C 172.456 172.456 175.891 -3.435 RESID 135 (Y): CA 55.997 55.997 56.814 -0.817 RESID 135 (Y): CB 39.745 39.745 40.541 -0.796 RESID 135 (Y): H 9.068 9.068 9.457 -0.389 RESID 136 (E): N 121.335 121.335 124.412 -3.077 RESID 136 (E): HA 4.103 4.103 4.419 -0.316 RESID 136 (E): C 176.022 176.022 176.801 -0.779 RESID 136 (E): CA 59.896 59.896 58.960 0.936 RESID 136 (E): CB 32.927 32.927 30.666 2.261 RESID 136 (E): H 9.360 9.360 8.474 0.886 RESID 137 (Q): N 111.530 111.530 116.400 -4.870 RESID 137 (Q): HA 4.967 4.967 4.888 0.079 RESID 137 (Q): CA 52.833 52.833 52.651 0.182 RESID 137 (Q): CB 29.142 29.142 31.241 -2.099 RESID 137 (Q): H 7.808 7.808 8.167 -0.359 RESID 138 (P): HA 4.142 4.142 4.354 -0.212 RESID 138 (P): C 176.607 176.607 177.128 -0.521 RESID 138 (P): CA 62.461 62.461 63.479 -1.018 RESID 138 (P): CB 33.193 33.193 32.448 0.745 RESID 139 (N): N 113.240 113.240 115.694 -2.454 RESID 139 (N): HA 3.356 3.356 3.827 -0.471 RESID 139 (N): C 177.996 177.996 173.878 4.118 RESID 139 (N): CA 54.247 54.247 54.124 0.123 RESID 139 (N): CB 36.635 36.635 37.173 -0.538 RESID 139 (N): H 9.683 9.683 8.092 1.591 RESID 140 (Y): N 113.289 113.289 109.106 4.183 RESID 140 (Y): HA 2.760 2.760 3.188 -0.428 RESID 140 (Y): C 176.488 176.488 174.425 2.063 RESID 140 (Y): CA 55.296 55.296 58.284 -2.988 RESID 140 (Y): CB 33.960 33.960 34.653 -0.693 RESID 140 (Y): H 8.000 8.000 7.757 0.243 RESID 141 (T): N 108.766 108.766 113.730 -4.964 RESID 141 (T): HA 4.697 4.697 4.643 0.054 RESID 141 (T): C 178.578 178.578 173.321 5.257 RESID 141 (T): CA 60.128 60.128 61.260 -1.132 RESID 141 (T): CB 72.848 72.848 72.649 0.199 RESID 141 (T): H 6.280 6.280 7.849 -1.569 RESID 142 (G): N 106.121 106.121 108.670 -2.549 RESID 142 (G): C 177.117 177.117 173.213 3.904 RESID 142 (G): CA 44.167 44.167 44.684 -0.517 RESID 142 (G): H 8.285 8.285 8.338 -0.053 RESID 143 (R): N 120.212 120.212 122.006 -1.794 RESID 143 (R): HA 3.936 3.936 3.934 0.002 RESID 143 (R): C 177.580 177.580 176.153 1.427 RESID 143 (R): CA 58.120 58.120 56.932 1.188 RESID 143 (R): CB 31.156 31.156 29.741 1.415 RESID 143 (R): H 8.583 8.583 8.314 0.269 RESID 144 (Q): N 119.516 119.516 121.403 -1.887 RESID 144 (Q): HA 4.891 4.891 4.890 0.001 RESID 144 (Q): C 176.985 176.985 174.948 2.037 RESID 144 (Q): CA 53.322 53.322 54.505 -1.183 RESID 144 (Q): CB 32.645 32.645 30.064 2.581 RESID 144 (Q): H 7.552 7.552 7.979 -0.427 RESID 145 (F): N 114.745 114.745 119.580 -4.835 RESID 145 (F): HA 4.657 4.657 4.757 -0.100 RESID 145 (F): C 176.969 176.969 174.298 2.671 RESID 145 (F): CA 55.906 55.906 56.648 -0.742 RESID 145 (F): CB 42.267 42.267 43.132 -0.865 RESID 145 (F): H 8.696 8.696 8.827 -0.131 RESID 146 (Y): N 124.271 124.271 125.338 -1.067 RESID 146 (Y): HA 5.274 5.274 4.872 0.402 RESID 146 (Y): C 176.212 176.212 174.238 1.974 RESID 146 (Y): CA 55.740 55.740 57.205 -1.465 RESID 146 (Y): CB 38.234 38.234 39.069 -0.835 RESID 146 (Y): H 8.915 8.915 8.539 0.376 RESID 147 (L): N 103.207 103.207 129.418 -26.211 RESID 147 (L): HA 4.391 4.391 4.517 -0.126 RESID 147 (L): C 178.198 178.198 175.516 2.682 RESID 147 (L): CA 54.969 54.969 53.947 1.022 RESID 147 (L): CB 44.145 44.145 42.506 1.639 RESID 147 (L): H 9.229 9.229 8.642 0.587 RESID 148 (R): N 120.815 120.815 123.750 -2.935 RESID 148 (R): HA 4.579 4.579 4.820 -0.241 RESID 148 (R): CA 52.994 52.994 52.755 0.239 RESID 148 (R): CB 29.256 29.256 29.648 -0.392 RESID 148 (R): H 6.955 6.955 9.188 -2.233 RESID 149 (P): HA 4.186 4.186 4.106 0.080 RESID 149 (P): C 175.154 175.154 177.093 -1.939 RESID 149 (P): CA 64.855 64.855 63.362 1.493 RESID 149 (P): CB 31.637 31.637 31.856 -0.219 RESID 150 (G): N 111.695 111.695 108.178 3.517 RESID 150 (G): C 179.740 179.740 171.658 8.082 RESID 150 (G): CA 44.613 44.613 44.256 0.357 RESID 150 (G): H 8.965 8.965 7.544 1.421 RESID 151 (E): N 118.822 118.822 119.938 -1.116 RESID 151 (E): HA 4.323 4.323 5.038 -0.716 RESID 151 (E): C 176.078 176.078 174.492 1.586 RESID 151 (E): CA 56.553 56.553 54.951 1.602 RESID 151 (E): CB 31.878 31.878 32.095 -0.217 RESID 151 (E): H 8.403 8.403 8.215 0.188 RESID 152 (Y): N 123.055 123.055 122.228 0.827 RESID 152 (Y): HA 4.740 4.740 4.727 0.013 RESID 152 (Y): C 176.413 176.413 176.229 0.184 RESID 152 (Y): CA 56.970 56.970 57.688 -0.718 RESID 152 (Y): CB 38.774 38.774 41.181 -2.406 RESID 152 (Y): H 8.859 8.859 9.290 -0.431 RESID 153 (R): N 124.271 124.271 120.311 3.960 RESID 153 (R): HA 4.016 4.016 4.834 -0.818 RESID 153 (R): C 176.727 176.727 175.906 0.821 RESID 153 (R): CA 60.204 60.204 56.198 4.006 RESID 153 (R): CB 30.340 30.340 33.293 -2.953 RESID 153 (R): H 8.882 8.882 9.761 -0.879 RESID 154 (S): N 111.500 111.500 112.372 -0.872 RESID 154 (S): HA 5.194 5.194 4.653 0.541 RESID 154 (S): C 176.379 176.379 173.271 3.108 RESID 154 (S): CA 56.894 56.894 56.221 0.673 RESID 154 (S): CB 66.352 66.352 63.258 3.094 RESID 154 (S): H 8.070 8.070 7.859 0.211 RESID 155 (Y): N 119.386 119.386 120.970 -1.584 RESID 155 (Y): HA 1.163 1.163 3.162 -1.999 RESID 155 (Y): C 174.639 174.639 176.654 -2.015 RESID 155 (Y): CA 57.369 57.369 59.528 -2.159 RESID 155 (Y): CB 38.399 38.399 37.403 0.996 RESID 155 (Y): H 7.638 7.638 7.159 0.479 RESID 156 (N): N 119.038 119.038 114.183 4.855 RESID 156 (N): HA 4.120 4.120 4.517 -0.397 RESID 156 (N): C 172.889 172.889 174.755 -1.866 RESID 156 (N): CA 55.596 55.596 53.193 2.404 RESID 156 (N): CB 38.621 38.621 38.027 0.594 RESID 156 (N): H 6.819 6.819 7.816 -0.997 RESID 157 (D): N 118.338 118.338 120.636 -2.298 RESID 157 (D): HA 4.581 4.581 4.558 0.023 RESID 157 (D): C 173.908 173.908 176.932 -3.024 RESID 157 (D): CA 57.382 57.382 56.176 1.206 RESID 157 (D): CB 41.627 41.627 41.495 0.132 RESID 157 (D): H 7.791 7.791 7.454 0.337 RESID 158 (W): N 114.610 114.610 118.026 -3.416 RESID 158 (W): HA 5.334 5.334 4.928 0.406 RESID 158 (W): C 175.711 175.711 176.628 -0.917 RESID 158 (W): CA 57.069 57.069 56.558 0.511 RESID 158 (W): CB 28.119 28.119 28.859 -0.740 RESID 158 (W): H 7.000 7.000 6.676 0.324 RESID 159 (G): N 108.647 108.647 108.137 0.510 RESID 159 (G): C 175.991 175.991 174.246 1.745 RESID 159 (G): CA 45.732 45.732 45.347 0.385 RESID 159 (G): H 7.588 7.588 8.092 -0.504 RESID 160 (G): N 107.348 107.348 106.143 1.205 RESID 160 (G): C 178.604 178.604 172.618 5.986 RESID 160 (G): CA 45.356 45.356 43.889 1.467 RESID 160 (G): H 7.326 7.326 7.798 -0.472 RESID 161 (V): N 118.047 118.047 116.166 1.881 RESID 161 (V): HA 4.252 4.252 4.199 0.053 RESID 161 (V): C 175.118 175.118 175.534 -0.416 RESID 161 (V): CA 63.303 63.303 63.570 -0.267 RESID 161 (V): CB 32.835 32.835 33.699 -0.864 RESID 161 (V): H 8.697 8.697 8.474 0.223 RESID 162 (T): N 111.630 111.630 110.466 1.164 RESID 162 (T): HA 3.659 3.659 4.185 -0.526 RESID 162 (T): C 179.191 179.191 174.070 5.121 RESID 162 (T): CA 59.431 59.431 61.016 -1.585 RESID 162 (T): CB 71.935 71.935 71.101 0.834 RESID 162 (T): H 7.864 7.864 7.474 0.390 RESID 163 (S): N 112.275 112.275 112.980 -0.705 RESID 163 (S): HA 4.018 4.018 4.705 -0.687 RESID 163 (S): C 178.307 178.307 174.241 4.066 RESID 163 (S): CA 57.968 57.968 57.724 0.244 RESID 163 (S): CB 63.093 63.093 64.163 -1.070 RESID 163 (S): H 7.502 7.502 8.495 -0.993 RESID 164 (R): N 122.770 122.770 123.969 -1.199 RESID 164 (R): HA 4.425 4.425 4.522 -0.097 RESID 164 (R): C 175.003 175.003 175.199 -0.196 RESID 164 (R): CA 57.137 57.137 56.642 0.495 RESID 164 (R): CB 30.453 30.453 28.762 1.691 RESID 164 (R): H 7.578 7.578 7.542 0.036 RESID 165 (M): N 122.454 122.454 122.616 -0.162 RESID 165 (M): HA 4.620 4.620 4.982 -0.362 RESID 165 (M): C 177.244 177.244 175.879 1.365 RESID 165 (M): CA 56.192 56.192 55.222 0.970 RESID 165 (M): CB 37.269 37.269 33.943 3.326 RESID 165 (M): H 8.480 8.480 8.851 -0.371 RESID 166 (G): N 107.987 107.987 110.361 -2.374 RESID 166 (G): C 177.648 177.648 173.657 3.991 RESID 166 (G): CA 45.692 45.692 44.819 0.873 RESID 166 (G): H 9.046 9.046 8.618 0.428 RESID 167 (S): N 113.024 113.024 115.686 -2.662 RESID 167 (S): HA 4.562 4.562 5.796 -1.234 RESID 167 (S): C 179.104 179.104 172.973 6.131 RESID 167 (S): CA 58.729 58.729 56.734 1.995 RESID 167 (S): CB 64.816 64.816 66.503 -1.687 RESID 167 (S): H 8.257 8.257 8.063 0.194 RESID 168 (I): N 118.927 118.927 119.930 -1.003 RESID 168 (I): HA 5.508 5.508 5.097 0.411 RESID 168 (I): C 177.783 177.783 174.267 3.516 RESID 168 (I): CA 61.161 61.161 61.075 0.085 RESID 168 (I): CB 44.210 44.210 43.173 1.037 RESID 168 (I): H 8.922 8.922 9.396 -0.474 RESID 169 (R): N 124.820 124.820 124.335 0.485 RESID 169 (R): HA 5.045 5.045 5.075 -0.030 RESID 169 (R): C 177.350 177.350 174.226 3.124 RESID 169 (R): CA 54.185 54.185 53.899 0.286 RESID 169 (R): CB 34.991 34.991 34.867 0.124 RESID 169 (R): H 9.757 9.757 9.319 0.438 RESID 170 (R): N 122.951 122.951 125.867 -2.916 RESID 170 (R): HA 3.265 3.265 3.903 -0.638 RESID 170 (R): C 174.373 174.373 175.252 -0.879 RESID 170 (R): CA 55.170 55.170 54.004 1.166 RESID 170 (R): CB 30.150 30.150 28.052 2.098 RESID 170 (R): H 8.552 8.552 8.571 -0.019 RESID 171 (I): N 123.280 123.280 122.783 0.497 RESID 171 (I): HA 3.802 3.802 3.618 0.184 RESID 171 (I): C 177.088 177.088 175.716 1.372 RESID 171 (I): CA 62.561 62.561 62.006 0.555 RESID 171 (I): CB 36.326 36.326 36.525 -0.199 RESID 171 (I): H 8.424 8.424 7.949 0.475 RESID 172 (T): N 117.270 117.270 120.371 -3.101 RESID 172 (T): HA 4.558 4.558 4.328 0.230 RESID 172 (T): C 177.651 177.651 173.210 4.441 RESID 172 (T): CA 60.095 60.095 60.633 -0.538 RESID 172 (T): CB 70.040 70.040 67.534 2.506 RESID 172 (T): H 7.299 7.299 7.953 -0.654 RESID 173 (D): N 121.598 121.598 123.878 -2.280 RESID 173 (D): HA 4.445 4.445 4.693 -0.248 RESID 173 (D): C 177.041 177.041 175.838 1.203 RESID 173 (D): CA 55.010 55.010 53.255 1.755 RESID 173 (D): CB 41.524 41.524 40.314 1.210 RESID 173 (D): H 8.477 8.477 7.771 0.706 N HA C CA CB H RESID 3 (K): 0.978 0.524 4.509 1.918 -0.863 0.707 RESID 4 (I): 6.622 -0.029 6.146 -0.417 2.110 0.417 RESID 5 (I): -2.168 -0.309 2.352 0.987 0.799 -0.009 RESID 6 (F): -1.344 -0.141 1.819 0.246 1.267 -0.646 RESID 7 (Y): -1.712 0.191 -2.144 0.168 -1.477 -0.409 RESID 8 (E): -2.269 0.028 -2.157 1.191 1.598 0.268 RESID 9 (D): -4.939 0.712 ----- -1.286 1.200 -0.275 RESID 11 (N): ----- -1.522 ----- 3.507 -2.717 ----- RESID 13 (G): ----- ----- 5.120 -0.166 ----- ----- RESID 14 (G): -2.753 ----- 2.271 -0.051 ----- 0.034 RESID 15 (R): -5.618 -0.190 0.424 1.551 0.713 0.352 RESID 16 (Y): -9.586 0.466 1.485 -0.482 2.332 -0.137 RESID 17 (H): -2.090 -0.046 4.484 0.270 0.209 -0.024 RESID 18 (E): -0.834 0.107 1.324 -0.755 1.840 0.094 RESID 19 (C): -2.935 0.025 3.612 1.096 -0.094 0.066 RESID 20 (M): 7.995 0.695 2.219 -0.133 -0.464 0.487 RESID 21 (S): 63.716 -0.058 5.349 0.140 0.765 0.376 RESID 22 (D): -5.855 0.365 -1.813 0.528 1.183 -0.304 RESID 23 (C): -0.118 0.091 2.911 1.903 -0.533 0.499 RESID 24 (A): 1.906 -0.174 -0.396 1.206 0.271 0.643 RESID 25 (D): -4.428 0.027 -0.553 0.861 -0.802 -0.073 RESID 26 (L): 1.102 -0.388 -3.344 1.497 -0.270 -0.522 RESID 27 (H): -0.980 0.161 0.022 -1.930 -1.515 0.762 RESID 28 (S): -0.821 -0.339 1.611 -0.790 0.097 -0.759 RESID 29 (Y): -0.708 0.223 -0.056 -1.962 0.578 -0.398 RESID 30 (F): 1.860 -0.033 3.377 0.386 -0.594 -0.562 RESID 31 (N): -4.142 0.370 2.151 0.747 1.169 0.285 RESID 32 (R): -0.201 0.082 4.603 -1.178 0.223 0.021 RESID 33 (C): -1.619 0.112 1.979 0.528 -1.079 -0.628 RESID 34 (H): 1.822 0.552 1.939 0.128 1.314 -0.401 RESID 35 (S): -0.951 0.177 6.466 3.297 1.060 0.502 RESID 36 (I): -4.633 0.880 2.485 0.167 3.174 -0.153 RESID 37 (R): 0.675 0.067 2.438 0.988 0.790 0.530 RESID 38 (V): -3.221 -0.210 -0.759 0.371 -0.678 0.122 RESID 39 (E): 0.226 -0.078 -0.776 -0.399 1.121 -0.287 RESID 40 (S): -1.037 -0.110 5.055 -0.737 0.290 0.400 RESID 41 (G): -1.998 ----- 6.966 0.117 ----- 0.344 RESID 42 (C): -4.520 -0.088 5.295 0.245 0.548 -0.716 RESID 43 (F): -2.223 0.397 5.205 -0.615 1.114 0.350 RESID 44 (M): -6.114 0.510 0.478 0.103 -1.570 1.098 RESID 45 (V): -4.544 0.551 4.405 0.492 0.191 0.679 RESID 46 (Y): -4.988 0.782 -2.712 -0.482 -1.058 -1.097 RESID 47 (D): -2.606 0.172 0.403 -1.006 -0.944 -0.040 RESID 48 (R): -1.685 0.079 0.279 -0.097 1.248 -0.451 RESID 49 (T): -4.721 -0.385 1.874 -0.867 1.210 -0.211 RESID 50 (N): -8.691 -0.426 4.884 0.537 -0.732 1.634 RESID 51 (F): -0.341 0.089 1.940 -2.495 0.788 0.492 RESID 52 (M): 1.102 -0.091 2.078 -1.244 -2.228 -1.192 RESID 53 (G): -3.850 ----- 1.906 -0.155 ----- -0.265 RESID 54 (R): 1.230 0.107 1.512 -0.011 0.846 0.495 RESID 55 (Q): -3.503 0.188 1.360 -1.248 0.755 -0.597 RESID 56 (Y): -4.823 -0.214 3.366 0.137 -0.673 -0.107 RESID 57 (F): 0.942 0.355 2.073 1.302 0.772 -0.118 RESID 58 (L): -0.476 -0.315 2.124 0.465 1.736 0.617 RESID 59 (R): -3.882 -0.057 -0.231 -0.059 -0.205 -0.903 RESID 60 (R): -0.824 0.064 0.222 0.300 1.500 0.206 RESID 61 (G): -1.579 ----- 9.075 -0.006 ----- 0.637 RESID 62 (E): -2.386 -0.044 0.915 0.516 1.191 -0.172 RESID 63 (Y): -7.011 0.244 ----- -1.023 -1.066 -0.090 RESID 64 (P): ----- -0.331 ----- 1.168 -0.301 ----- RESID 65 (D): 3.660 -0.222 -1.063 -0.457 -4.180 0.905 RESID 66 (Y): 1.648 -0.450 1.323 3.441 -1.349 -1.469 RESID 67 (M): 2.735 -0.648 -4.703 3.466 -1.264 0.478 RESID 68 (R): -1.594 -0.227 -4.480 0.554 0.989 -1.252 RESID 69 (T): -2.786 -0.130 -0.087 0.297 -0.058 -0.164 RESID 70 (M): -0.566 -0.184 -1.368 0.358 -1.464 0.780 RESID 71 (G): -0.395 ----- 3.221 1.947 ----- -0.504 RESID 72 (M): 0.469 -0.394 0.738 1.533 0.177 0.402 RESID 73 (N): -4.899 -0.063 3.236 1.447 2.263 0.045 RESID 74 (D): 2.044 0.293 3.075 -0.688 2.925 0.170 RESID 75 (C): 0.288 -0.557 2.033 1.617 -1.179 0.022 RESID 76 (V): 0.949 -0.287 -0.327 0.736 -0.110 -0.841 RESID 77 (R): 0.083 -0.139 -0.568 0.116 2.748 0.426 RESID 78 (S): -3.924 -0.797 4.845 2.436 0.293 -0.027 RESID 79 (C): -5.981 1.195 7.053 -2.365 -0.436 0.260 RESID 80 (R): 0.814 0.138 3.204 0.003 0.222 1.030 RESID 81 (M): 2.053 -0.995 1.200 0.089 -0.624 0.597 RESID 82 (I): 5.871 -0.456 ----- 0.568 0.721 -0.772 RESID 83 (P): ----- -0.441 -0.736 0.357 -0.287 ----- RESID 84 (L): -2.760 -0.330 -1.307 0.310 1.052 -0.682 RESID 85 (H): 3.682 -0.148 ----- 0.593 2.137 0.362 RESID 86 (H): ----- 0.253 3.655 0.165 -0.814 -0.455 RESID 87 (G): -4.029 ----- 5.182 0.297 ----- -1.463 RESID 88 (S): 0.198 -0.139 5.595 0.649 -1.212 0.212 RESID 89 (F): -4.011 -0.215 1.310 -0.992 0.379 -0.359 RESID 90 (K): -5.123 0.274 3.566 1.452 -0.615 0.331 RESID 91 (M): 1.137 0.022 5.277 0.679 0.753 0.351 RESID 92 (R): -4.545 0.313 2.517 -0.194 2.957 -0.207 RESID 93 (L): -0.312 -0.121 1.615 -0.183 0.648 0.029 RESID 94 (Y): -4.211 0.481 -0.368 0.044 -1.104 -0.756 RESID 95 (E): -1.747 -0.238 -1.858 0.558 3.250 -0.040 RESID 96 (H): -3.495 0.565 1.007 -0.244 1.226 0.326 RESID 97 (S): 0.928 -0.557 2.075 -0.437 -0.525 0.136 RESID 98 (D): -5.440 -0.313 1.798 -0.171 -0.430 0.889 RESID 99 (M): -9.231 -1.448 1.718 1.419 -6.192 0.564 RESID 100 (G): -2.861 ----- 3.942 0.432 ----- -0.907 RESID 101 (G): -1.668 ----- 3.536 0.908 ----- 0.464 RESID 102 (R): 1.145 -0.213 1.289 2.343 0.689 0.613 RESID 103 (M): 0.348 -0.118 0.830 -0.152 1.694 -0.331 RESID 104 (M): 3.655 -0.154 3.371 0.476 0.697 0.582 RESID 105 (E): 1.671 -0.112 1.275 0.334 1.804 0.021 RESID 106 (L): -0.079 0.011 0.482 -0.077 1.467 0.140 RESID 107 (M): -3.736 0.187 3.121 -0.088 1.473 0.114 RESID 108 (D): 1.865 -0.456 4.170 -1.490 0.732 0.022 RESID 109 (D): -5.131 0.070 -0.607 1.101 -0.900 -0.418 RESID 110 (C): -3.539 0.072 ----- 0.533 0.171 1.022 RESID 111 (P): ----- -0.182 ----- -0.180 -0.406 ----- RESID 112 (N): 0.621 -0.158 0.597 1.755 -1.229 -0.413 RESID 113 (L): 5.923 0.028 -4.474 0.967 -0.055 -0.396 RESID 114 (M): 4.166 0.077 -6.177 -0.215 -0.497 0.316 RESID 115 (D): 1.351 -0.280 -3.454 1.096 -0.390 -0.004 RESID 116 (R): -1.894 0.026 -3.596 -0.606 1.370 -0.243 RESID 117 (F): -1.784 0.416 0.041 -0.352 2.260 0.748 RESID 118 (N): -1.400 0.292 3.320 0.733 0.531 0.465 RESID 119 (M): -0.690 -0.389 4.895 0.843 1.822 0.043 RESID 120 (S): -4.356 -0.280 5.920 -0.492 0.927 -0.008 RESID 121 (D): -1.235 -0.256 2.724 0.495 0.547 -0.621 RESID 122 (F): -0.581 -0.329 2.023 1.719 0.530 0.159 RESID 123 (H): -2.265 -0.261 1.050 1.653 2.385 -1.485 RESID 124 (S): -5.011 -0.682 5.448 2.388 -0.738 -0.243 RESID 125 (C): -5.926 0.112 7.034 -0.647 -0.375 0.673 RESID 126 (H): 3.638 0.201 3.522 -2.410 1.126 0.967 RESID 127 (V): 3.610 -0.382 1.543 2.461 -2.663 1.522 RESID 128 (M): 4.916 -0.814 -0.165 2.546 1.456 -0.783 RESID 129 (D): 1.698 0.307 0.195 0.008 2.414 0.798 RESID 130 (G): 6.104 ----- 11.787 -0.348 ----- 0.437 RESID 131 (H): -4.896 0.270 2.939 1.317 1.117 -1.598 RESID 132 (W): -0.636 0.055 3.351 0.963 1.696 0.081 RESID 133 (L): -2.385 0.023 1.655 0.359 2.168 0.209 RESID 134 (V): -3.166 0.145 3.280 0.077 -0.416 -0.166 RESID 135 (Y): -2.285 0.719 -3.435 -0.817 -0.796 -0.389 RESID 136 (E): -3.077 -0.316 -0.779 0.936 2.261 0.886 RESID 137 (Q): -4.870 0.079 ----- 0.182 -2.099 -0.359 RESID 138 (P): ----- -0.212 -0.521 -1.018 0.745 ----- RESID 139 (N): -2.454 -0.471 4.118 0.123 -0.538 1.591 RESID 140 (Y): 4.183 -0.428 2.063 -2.988 -0.693 0.243 RESID 141 (T): -4.964 0.054 5.257 -1.132 0.199 -1.569 RESID 142 (G): -2.549 ----- 3.904 -0.517 ----- -0.053 RESID 143 (R): -1.794 0.002 1.427 1.188 1.415 0.269 RESID 144 (Q): -1.887 0.001 2.037 -1.183 2.581 -0.427 RESID 145 (F): -4.835 -0.100 2.671 -0.742 -0.865 -0.131 RESID 146 (Y): -1.067 0.402 1.974 -1.465 -0.835 0.376 RESID 147 (L): -26.211 -0.126 2.682 1.022 1.639 0.587 RESID 148 (R): -2.935 -0.241 ----- 0.239 -0.392 -2.233 RESID 149 (P): ----- 0.080 -1.939 1.493 -0.219 ----- RESID 150 (G): 3.517 ----- 8.082 0.357 ----- 1.421 RESID 151 (E): -1.116 -0.716 1.586 1.602 -0.217 0.188 RESID 152 (Y): 0.827 0.013 0.184 -0.718 -2.406 -0.431 RESID 153 (R): 3.960 -0.818 0.821 4.006 -2.953 -0.879 RESID 154 (S): -0.872 0.541 3.108 0.673 3.094 0.211 RESID 155 (Y): -1.584 -1.999 -2.015 -2.159 0.996 0.479 RESID 156 (N): 4.855 -0.397 -1.866 2.404 0.594 -0.997 RESID 157 (D): -2.298 0.023 -3.024 1.206 0.132 0.337 RESID 158 (W): -3.416 0.406 -0.917 0.511 -0.740 0.324 RESID 159 (G): 0.510 ----- 1.745 0.385 ----- -0.504 RESID 160 (G): 1.205 ----- 5.986 1.467 ----- -0.472 RESID 161 (V): 1.881 0.053 -0.416 -0.267 -0.864 0.223 RESID 162 (T): 1.164 -0.526 5.121 -1.585 0.834 0.390 RESID 163 (S): -0.705 -0.687 4.066 0.244 -1.070 -0.993 RESID 164 (R): -1.199 -0.097 -0.196 0.495 1.691 0.036 RESID 165 (M): -0.162 -0.362 1.365 0.970 3.326 -0.371 RESID 166 (G): -2.374 ----- 3.991 0.873 ----- 0.428 RESID 167 (S): -2.662 -1.234 6.131 1.995 -1.687 0.194 RESID 168 (I): -1.003 0.411 3.516 0.085 1.037 -0.474 RESID 169 (R): 0.485 -0.030 3.124 0.286 0.124 0.438 RESID 170 (R): -2.916 -0.638 -0.879 1.166 2.098 -0.019 RESID 171 (I): 0.497 0.184 1.372 0.555 -0.199 0.475 RESID 172 (T): -3.101 0.230 4.441 -0.538 2.506 -0.654 RESID 173 (D): -2.280 -0.248 1.203 1.755 1.210 0.706 DATA CS_STAT_INFO N RMS: 6.369 ppm Count: 161 Average Difference: 0.982 +/- 6.313 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 183 Average Difference: 0.044 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 3.441 ppm Count: 160 Average Difference: -1.915 +/- 2.867 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 170 Average Difference: -0.335 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 154 Average Difference: -0.314 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 162 Average Difference: -0.009 +/- 0.638 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 172.677 10.105 RESID 2 (G): CA 43.547 43.547 45.560 -2.013 RESID 3 (K): N 120.153 120.153 118.056 2.097 RESID 3 (K): HA 5.015 5.015 4.291 0.724 RESID 3 (K): C 179.140 179.140 173.658 5.482 RESID 3 (K): CA 57.310 57.310 56.113 1.197 RESID 3 (K): CB 35.698 35.698 34.906 0.792 RESID 3 (K): H 8.398 8.398 8.603 -0.205 RESID 4 (I): N 129.769 129.769 121.065 8.704 RESID 4 (I): HA 4.606 4.606 4.967 -0.361 RESID 4 (I): C 180.618 180.618 173.098 7.520 RESID 4 (I): CA 58.400 58.400 58.825 -0.425 RESID 4 (I): CB 41.019 41.019 41.568 -0.549 RESID 4 (I): H 8.871 8.871 8.275 0.596 RESID 5 (I): N 125.103 125.103 127.872 -2.769 RESID 5 (I): HA 4.508 4.508 4.892 -0.384 RESID 5 (I): C 177.516 177.516 175.157 2.359 RESID 5 (I): CA 60.829 60.829 59.634 1.195 RESID 5 (I): CB 40.417 40.417 40.029 0.388 RESID 5 (I): H 8.788 8.788 8.876 -0.088 RESID 6 (F): N 125.558 125.558 126.070 -0.512 RESID 6 (F): HA 4.623 4.623 4.699 -0.075 RESID 6 (F): C 176.512 176.512 175.076 1.436 RESID 6 (F): CA 57.219 57.219 57.699 -0.480 RESID 6 (F): CB 41.483 41.483 41.369 0.114 RESID 6 (F): H 8.540 8.540 9.147 -0.607 RESID 7 (Y): N 120.647 120.647 118.259 2.388 RESID 7 (Y): HA 5.171 5.171 4.988 0.183 RESID 7 (Y): C 173.898 173.898 175.133 -1.235 RESID 7 (Y): CA 57.446 57.446 57.727 -0.281 RESID 7 (Y): CB 39.310 39.310 42.553 -3.243 RESID 7 (Y): H 8.889 8.889 9.228 -0.339 RESID 8 (E): N 122.007 122.007 123.026 -1.019 RESID 8 (E): HA 4.181 4.181 4.193 -0.012 RESID 8 (E): C 174.881 174.881 176.696 -1.815 RESID 8 (E): CA 60.066 60.066 57.988 2.078 RESID 8 (E): CB 32.052 32.052 30.738 1.314 RESID 8 (E): H 8.756 8.756 8.609 0.147 RESID 9 (D): N 114.203 114.203 119.517 -5.314 RESID 9 (D): HA 5.222 5.222 4.676 0.546 RESID 9 (D): CA 52.366 52.366 53.341 -0.975 RESID 9 (D): CB 43.436 43.436 41.945 1.491 RESID 9 (D): H 7.977 7.977 8.074 -0.097 RESID 11 (N): HA 3.119 3.119 4.619 -1.500 RESID 11 (N): CA 56.660 56.660 52.715 3.945 RESID 11 (N): CB 35.050 35.050 37.322 -2.272 RESID 13 (G): C 178.281 178.281 173.758 4.523 RESID 13 (G): CA 44.446 44.446 45.416 -0.970 RESID 14 (G): N 105.348 105.348 108.874 -3.526 RESID 14 (G): C 176.463 176.463 174.654 1.809 RESID 14 (G): CA 45.111 45.111 45.445 -0.334 RESID 14 (G): H 8.261 8.261 8.291 -0.030 RESID 15 (R): N 119.637 119.637 124.706 -5.069 RESID 15 (R): HA 4.211 4.211 4.359 -0.148 RESID 15 (R): C 176.574 176.574 176.100 0.474 RESID 15 (R): CA 57.332 57.332 56.383 0.949 RESID 15 (R): CB 31.412 31.412 30.650 0.762 RESID 15 (R): H 8.579 8.579 8.363 0.216 RESID 16 (Y): N 114.846 114.846 121.408 -6.562 RESID 16 (Y): HA 5.858 5.858 5.130 0.728 RESID 16 (Y): C 176.510 176.510 174.851 1.659 RESID 16 (Y): CA 54.613 54.613 54.834 -0.221 RESID 16 (Y): CB 42.418 42.418 40.730 1.688 RESID 16 (Y): H 7.617 7.617 7.876 -0.259 RESID 17 (H): N 118.443 118.443 120.596 -2.153 RESID 17 (H): HA 4.810 4.810 4.886 -0.076 RESID 17 (H): C 177.970 177.970 173.536 4.434 RESID 17 (H): CA 55.562 55.562 55.132 0.430 RESID 17 (H): CB 33.604 33.604 33.263 0.341 RESID 17 (H): H 8.785 8.785 8.613 0.172 RESID 18 (E): N 126.223 126.223 127.764 -1.541 RESID 18 (E): HA 4.838 4.838 4.374 0.464 RESID 18 (E): C 176.504 176.504 175.038 1.466 RESID 18 (E): CA 55.099 55.099 56.118 -1.019 RESID 18 (E): CB 32.122 32.122 30.317 1.805 RESID 18 (E): H 8.529 8.529 8.703 -0.174 RESID 19 (C): N 121.383 121.383 123.806 -2.423 RESID 19 (C): HA 4.657 4.657 4.573 0.084 RESID 19 (C): C 178.018 178.018 173.797 4.221 RESID 19 (C): CA 58.777 58.777 57.420 1.357 RESID 19 (C): CB 29.812 29.812 30.476 -0.663 RESID 19 (C): H 9.163 9.163 9.088 0.075 RESID 20 (M): N 126.877 126.877 122.889 3.988 RESID 20 (M): HA 5.295 5.295 4.600 0.695 RESID 20 (M): C 176.776 176.776 174.374 2.402 RESID 20 (M): CA 55.260 55.260 55.891 -0.631 RESID 20 (M): CB 33.370 33.370 33.613 -0.243 RESID 20 (M): H 8.995 8.995 8.771 0.224 RESID 21 (S): N 179.042 179.042 115.957 63.085 RESID 21 (S): HA 4.658 4.658 4.681 -0.023 RESID 21 (S): C 179.042 179.042 172.947 6.095 RESID 21 (S): CA 57.586 57.586 57.190 0.396 RESID 21 (S): CB 65.782 65.782 65.048 0.734 RESID 21 (S): H 7.990 7.990 7.846 0.144 RESID 22 (D): N 117.203 117.203 123.683 -6.480 RESID 22 (D): HA 4.951 4.951 4.674 0.277 RESID 22 (D): C 173.564 173.564 176.076 -2.512 RESID 22 (D): CA 55.471 55.471 55.380 0.091 RESID 22 (D): CB 41.819 41.819 40.783 1.036 RESID 22 (D): H 8.317 8.317 8.510 -0.193 RESID 23 (C): N 121.308 121.308 121.376 -0.068 RESID 23 (C): HA 4.791 4.791 4.800 -0.009 RESID 23 (C): C 177.265 177.265 174.012 3.253 RESID 23 (C): CA 59.963 59.963 57.403 2.560 RESID 23 (C): CB 29.412 29.412 30.154 -0.742 RESID 23 (C): H 9.410 9.410 9.059 0.351 RESID 24 (A): N 131.693 131.693 129.208 2.485 RESID 24 (A): HA 3.522 3.522 3.917 -0.395 RESID 24 (A): C 175.455 175.455 175.630 -0.175 RESID 24 (A): CA 54.614 54.614 52.062 2.552 RESID 24 (A): CB 19.175 19.175 19.007 0.168 RESID 24 (A): H 9.210 9.210 8.843 0.367 RESID 25 (D): N 113.873 113.873 117.181 -3.308 RESID 25 (D): HA 4.895 4.895 4.724 0.171 RESID 25 (D): C 174.970 174.970 174.895 0.075 RESID 25 (D): CA 53.920 53.920 53.301 0.619 RESID 25 (D): CB 40.564 40.564 40.477 0.087 RESID 25 (D): H 7.524 7.524 7.505 0.019 RESID 26 (L): N 127.166 127.166 120.601 6.565 RESID 26 (L): HA 3.999 3.999 4.257 -0.258 RESID 26 (L): C 173.727 173.727 177.474 -3.747 RESID 26 (L): CA 56.151 56.151 55.062 1.089 RESID 26 (L): CB 42.359 42.359 42.329 0.030 RESID 26 (L): H 8.495 8.495 8.839 -0.344 RESID 27 (H): N 118.732 118.732 119.568 -0.836 RESID 27 (H): HA 4.537 4.537 4.309 0.228 RESID 27 (H): C 175.667 175.667 175.860 -0.193 RESID 27 (H): CA 57.793 57.793 58.836 -1.043 RESID 27 (H): CB 28.038 28.038 29.149 -1.111 RESID 27 (H): H 8.446 8.446 7.986 0.460 RESID 28 (S): N 112.598 112.598 113.311 -0.713 RESID 28 (S): HA 3.792 3.792 4.208 -0.416 RESID 28 (S): C 177.551 177.551 176.077 1.474 RESID 28 (S): CA 60.406 60.406 60.542 -0.136 RESID 28 (S): CB 62.814 62.814 63.031 -0.217 RESID 28 (S): H 7.237 7.237 8.097 -0.860 RESID 29 (Y): N 118.301 118.301 118.208 0.093 RESID 29 (Y): HA 4.302 4.302 4.081 0.221 RESID 29 (Y): C 176.283 176.283 175.367 0.916 RESID 29 (Y): CA 58.668 58.668 60.549 -1.881 RESID 29 (Y): CB 39.471 39.471 39.298 0.173 RESID 29 (Y): H 7.224 7.224 7.296 -0.072 RESID 30 (F): N 112.713 112.713 109.662 3.051 RESID 30 (F): HA 4.682 4.682 4.663 0.019 RESID 30 (F): C 177.785 177.785 173.697 4.088 RESID 30 (F): CA 55.924 55.924 56.320 -0.396 RESID 30 (F): CB 39.744 39.744 39.967 -0.223 RESID 30 (F): H 7.173 7.173 7.304 -0.131 RESID 31 (N): N 115.959 115.959 119.609 -3.650 RESID 31 (N): HA 4.710 4.710 4.519 0.191 RESID 31 (N): C 176.537 176.537 174.732 1.805 RESID 31 (N): CA 53.551 53.551 53.298 0.253 RESID 31 (N): CB 40.056 40.056 38.956 1.100 RESID 31 (N): H 8.918 8.918 8.718 0.200 RESID 32 (R): N 117.693 117.693 116.239 1.454 RESID 32 (R): HA 4.627 4.627 4.576 0.051 RESID 32 (R): C 178.177 178.177 173.203 4.974 RESID 32 (R): CA 55.156 55.156 55.441 -0.286 RESID 32 (R): CB 33.091 33.091 32.369 0.722 RESID 32 (R): H 7.893 7.893 7.884 0.009 RESID 33 (C): N 119.494 119.494 121.151 -1.657 RESID 33 (C): HA 4.952 4.952 4.561 0.391 RESID 33 (C): C 176.223 176.223 173.405 2.818 RESID 33 (C): CA 58.307 58.307 58.409 -0.102 RESID 33 (C): CB 28.751 28.751 30.659 -1.908 RESID 33 (C): H 8.161 8.161 8.539 -0.378 RESID 34 (H): N 126.786 126.786 124.044 2.742 RESID 34 (H): HA 5.022 5.022 4.499 0.523 RESID 34 (H): C 176.224 176.224 174.309 1.915 RESID 34 (H): CA 56.698 56.698 56.413 0.285 RESID 34 (H): CB 33.309 33.309 31.491 1.818 RESID 34 (H): H 8.325 8.325 8.462 -0.137 RESID 35 (S): N 113.132 113.132 113.814 -0.682 RESID 35 (S): HA 5.264 5.264 5.330 -0.066 RESID 35 (S): C 179.093 179.093 172.575 6.518 RESID 35 (S): CA 59.951 59.951 57.101 2.850 RESID 35 (S): CB 65.754 65.754 65.918 -0.164 RESID 35 (S): H 8.489 8.489 8.080 0.409 RESID 36 (I): N 119.607 119.607 121.151 -1.544 RESID 36 (I): HA 5.369 5.369 4.517 0.852 RESID 36 (I): C 176.313 176.313 173.950 2.363 RESID 36 (I): CA 60.494 60.494 60.298 0.196 RESID 36 (I): CB 45.770 45.770 42.697 3.074 RESID 36 (I): H 8.579 8.579 8.857 -0.278 RESID 37 (R): N 126.328 126.328 125.265 1.063 RESID 37 (R): HA 4.959 4.959 4.845 0.114 RESID 37 (R): C 176.785 176.785 174.119 2.666 RESID 37 (R): CA 56.114 56.114 55.367 0.747 RESID 37 (R): CB 34.334 34.334 33.810 0.524 RESID 37 (R): H 9.342 9.342 8.822 0.520 RESID 38 (V): N 125.466 125.466 127.990 -2.524 RESID 38 (V): HA 4.324 4.324 4.444 -0.120 RESID 38 (V): C 175.196 175.196 175.419 -0.223 RESID 38 (V): CA 62.436 62.436 62.213 0.223 RESID 38 (V): CB 31.674 31.674 32.643 -0.969 RESID 38 (V): H 9.122 9.122 9.059 0.063 RESID 39 (E): N 128.582 128.582 128.831 -0.249 RESID 39 (E): HA 4.084 4.084 4.161 -0.077 RESID 39 (E): C 175.200 175.200 175.796 -0.596 RESID 39 (E): CA 58.498 58.498 57.506 0.992 RESID 39 (E): CB 31.830 31.830 31.092 0.738 RESID 39 (E): H 8.258 8.258 8.562 -0.304 RESID 40 (S): N 108.412 108.412 110.311 -1.899 RESID 40 (S): HA 4.343 4.343 4.525 -0.182 RESID 40 (S): C 178.000 178.000 173.004 4.996 RESID 40 (S): CA 57.623 57.623 57.842 -0.219 RESID 40 (S): CB 64.539 64.539 64.074 0.465 RESID 40 (S): H 7.753 7.753 7.394 0.359 RESID 41 (G): N 109.451 109.451 111.854 -2.403 RESID 41 (G): C 179.855 179.855 172.738 7.117 RESID 41 (G): CA 44.884 44.884 45.033 -0.149 RESID 41 (G): H 8.714 8.714 8.466 0.248 RESID 42 (C): N 112.295 112.295 118.537 -6.242 RESID 42 (C): HA 4.934 4.934 5.489 -0.555 RESID 42 (C): C 178.663 178.663 173.623 5.040 RESID 42 (C): CA 56.877 56.877 58.406 -1.529 RESID 42 (C): CB 31.679 31.679 32.229 -0.550 RESID 42 (C): H 7.794 7.794 8.589 -0.795 RESID 43 (F): N 118.841 118.841 121.445 -2.604 RESID 43 (F): HA 5.124 5.124 4.761 0.363 RESID 43 (F): C 178.045 178.045 172.979 5.066 RESID 43 (F): CA 56.490 56.490 57.259 -0.769 RESID 43 (F): CB 44.957 44.957 43.728 1.229 RESID 43 (F): H 8.509 8.509 9.029 -0.520 RESID 44 (M): N 119.494 119.494 126.801 -7.307 RESID 44 (M): HA 5.442 5.442 4.945 0.497 RESID 44 (M): C 174.336 174.336 173.945 0.391 RESID 44 (M): CA 52.992 52.992 53.038 -0.046 RESID 44 (M): CB 33.835 33.835 34.819 -0.984 RESID 44 (M): H 9.110 9.110 8.236 0.874 RESID 45 (V): N 117.666 117.666 123.545 -5.879 RESID 45 (V): HA 5.387 5.387 4.837 0.550 RESID 45 (V): C 177.844 177.844 173.693 4.151 RESID 45 (V): CA 59.633 59.633 59.586 0.047 RESID 45 (V): CB 34.280 34.280 33.759 0.521 RESID 45 (V): H 9.345 9.345 8.792 0.553 RESID 46 (Y): N 117.876 117.876 123.952 -6.076 RESID 46 (Y): HA 6.005 6.005 5.172 0.833 RESID 46 (Y): C 173.152 173.152 175.506 -2.354 RESID 46 (Y): CA 56.683 56.683 57.394 -0.711 RESID 46 (Y): CB 41.025 41.025 41.918 -0.893 RESID 46 (Y): H 8.145 8.145 9.356 -1.211 RESID 47 (D): N 119.783 119.783 122.801 -3.018 RESID 47 (D): HA 4.885 4.885 4.653 0.232 RESID 47 (D): C 176.040 176.040 175.534 0.506 RESID 47 (D): CA 53.826 53.826 55.146 -1.320 RESID 47 (D): CB 41.067 41.067 41.796 -0.729 RESID 47 (D): H 8.690 8.690 8.744 -0.054 RESID 48 (R): N 116.008 116.008 116.753 -0.745 RESID 48 (R): HA 4.738 4.738 4.679 0.059 RESID 48 (R): C 175.495 175.495 175.217 0.278 RESID 48 (R): CA 54.345 54.345 54.471 -0.126 RESID 48 (R): CB 34.662 34.662 33.773 0.889 RESID 48 (R): H 7.627 7.627 7.937 -0.310 RESID 49 (T): N 110.526 110.526 114.430 -3.904 RESID 49 (T): HA 3.790 3.790 4.161 -0.371 RESID 49 (T): C 176.951 176.951 174.947 2.004 RESID 49 (T): CA 62.112 62.112 62.670 -0.558 RESID 49 (T): CB 70.189 70.189 68.970 1.219 RESID 49 (T): H 8.173 8.173 8.353 -0.180 RESID 50 (N): N 112.515 112.515 119.467 -6.952 RESID 50 (N): HA 3.249 3.249 3.546 -0.297 RESID 50 (N): C 178.172 178.172 173.686 4.486 RESID 50 (N): CA 54.377 54.377 53.547 0.830 RESID 50 (N): CB 36.907 36.907 37.605 -0.698 RESID 50 (N): H 9.654 9.654 7.996 1.658 RESID 51 (F): N 110.557 110.557 109.213 1.344 RESID 51 (F): HA 2.650 2.650 2.809 -0.159 RESID 51 (F): C 176.292 176.292 173.837 2.455 RESID 51 (F): CA 55.668 55.668 58.330 -2.662 RESID 51 (F): CB 35.932 35.932 35.313 0.619 RESID 51 (F): H 7.568 7.568 7.736 -0.168 RESID 52 (M): N 117.547 117.547 117.106 0.441 RESID 52 (M): HA 4.859 4.859 4.964 -0.105 RESID 52 (M): C 177.399 177.399 175.384 2.015 RESID 52 (M): CA 53.946 53.946 54.826 -0.880 RESID 52 (M): CB 35.335 35.335 36.807 -1.472 RESID 52 (M): H 6.355 6.355 7.639 -1.284 RESID 53 (G): N 103.445 103.445 106.560 -3.115 RESID 53 (G): C 175.327 175.327 174.032 1.295 RESID 53 (G): CA 44.583 44.583 44.837 -0.254 RESID 53 (G): H 8.256 8.256 8.586 -0.330 RESID 54 (R): N 124.195 124.195 122.544 1.651 RESID 54 (R): HA 4.162 4.162 4.002 0.160 RESID 54 (R): C 177.235 177.235 175.709 1.526 RESID 54 (R): CA 57.200 57.200 57.149 0.051 RESID 54 (R): CB 31.215 31.215 30.561 0.654 RESID 54 (R): H 9.034 9.034 8.566 0.468 RESID 55 (Q): N 118.867 118.867 122.118 -3.251 RESID 55 (Q): HA 5.019 5.019 4.827 0.192 RESID 55 (Q): C 176.166 176.166 175.019 1.147 RESID 55 (Q): CA 53.114 53.114 54.712 -1.598 RESID 55 (Q): CB 31.471 31.471 30.248 1.223 RESID 55 (Q): H 7.657 7.657 8.199 -0.542 RESID 56 (Y): N 117.323 117.323 122.525 -5.202 RESID 56 (Y): HA 4.450 4.450 4.719 -0.269 RESID 56 (Y): C 177.276 177.276 174.374 2.902 RESID 56 (Y): CA 57.213 57.213 57.131 0.082 RESID 56 (Y): CB 41.560 41.560 42.246 -0.686 RESID 56 (Y): H 8.704 8.704 8.929 -0.225 RESID 57 (F): N 125.557 125.557 122.691 2.866 RESID 57 (F): HA 5.217 5.217 4.973 0.244 RESID 57 (F): C 176.412 176.412 174.117 2.295 RESID 57 (F): CA 58.371 58.371 56.175 2.196 RESID 57 (F): CB 40.989 40.989 39.385 1.604 RESID 57 (F): H 8.600 8.600 8.896 -0.296 RESID 58 (L): N 129.141 129.141 126.687 2.454 RESID 58 (L): HA 4.355 4.355 4.493 -0.138 RESID 58 (L): C 177.356 177.356 176.002 1.354 RESID 58 (L): CA 53.850 53.850 53.873 -0.023 RESID 58 (L): CB 44.886 44.886 44.002 0.884 RESID 58 (L): H 8.969 8.969 9.107 -0.138 RESID 59 (R): N 118.569 118.569 124.348 -5.779 RESID 59 (R): HA 4.563 4.563 4.677 -0.114 RESID 59 (R): C 175.341 175.341 175.802 -0.461 RESID 59 (R): CA 53.734 53.734 54.870 -1.136 RESID 59 (R): CB 32.396 32.396 32.726 -0.330 RESID 59 (R): H 7.107 7.107 8.307 -1.200 RESID 60 (R): N 121.635 121.635 123.368 -1.733 RESID 60 (R): HA 3.965 3.965 3.965 -0.000 RESID 60 (R): C 175.525 175.525 175.338 0.187 RESID 60 (R): CA 57.954 57.954 57.801 0.153 RESID 60 (R): CB 30.890 30.890 29.728 1.162 RESID 60 (R): H 8.258 8.258 8.137 0.121 RESID 61 (G): N 112.955 112.955 114.149 -1.194 RESID 61 (G): C 180.518 180.518 171.240 9.278 RESID 61 (G): CA 44.678 44.678 44.612 0.066 RESID 61 (G): H 8.706 8.706 7.901 0.805 RESID 62 (E): N 117.563 117.563 119.255 -1.692 RESID 62 (E): HA 4.549 4.549 4.493 0.056 RESID 62 (E): C 176.249 176.249 175.077 1.172 RESID 62 (E): CA 55.813 55.813 54.507 1.306 RESID 62 (E): CB 32.844 32.844 31.512 1.332 RESID 62 (E): H 8.161 8.161 8.210 -0.049 RESID 63 (Y): N 119.057 119.057 125.298 -6.241 RESID 63 (Y): HA 5.176 5.176 4.923 0.253 RESID 63 (Y): CA 55.273 55.273 56.005 -0.732 RESID 63 (Y): CB 38.048 38.048 39.624 -1.576 RESID 63 (Y): H 8.827 8.827 8.849 -0.022 RESID 64 (P): HA 3.684 3.684 4.076 -0.392 RESID 64 (P): CA 64.970 64.970 63.912 1.058 RESID 64 (P): CB 32.135 32.135 32.352 -0.217 RESID 65 (D): N 118.810 118.810 114.693 4.117 RESID 65 (D): HA 5.047 5.047 5.165 -0.118 RESID 65 (D): C 174.175 174.175 174.469 -0.294 RESID 65 (D): CA 53.574 53.574 53.694 -0.120 RESID 65 (D): CB 39.805 39.805 43.530 -3.725 RESID 65 (D): H 8.600 8.600 7.580 1.020 RESID 66 (Y): N 119.662 119.662 119.223 0.439 RESID 66 (Y): HA 4.401 4.401 4.893 -0.492 RESID 66 (Y): C 175.431 175.431 174.116 1.315 RESID 66 (Y): CA 60.973 60.973 56.429 4.544 RESID 66 (Y): CB 38.024 38.024 38.696 -0.672 RESID 66 (Y): H 6.530 6.530 8.132 -1.602 RESID 67 (M): N 121.502 121.502 119.488 2.014 RESID 67 (M): HA 3.626 3.626 4.549 -0.923 RESID 67 (M): C 172.742 172.742 177.429 -4.687 RESID 67 (M): CA 59.998 59.998 56.576 3.422 RESID 67 (M): CB 32.064 32.064 34.288 -2.224 RESID 67 (M): H 8.299 8.299 7.501 0.798 RESID 68 (R): N 116.824 116.824 117.403 -0.579 RESID 68 (R): HA 4.155 4.155 4.405 -0.250 RESID 68 (R): C 171.982 171.982 177.965 -5.983 RESID 68 (R): CA 58.600 58.600 57.094 1.506 RESID 68 (R): CB 31.056 31.056 30.085 0.971 RESID 68 (R): H 6.919 6.919 8.154 -1.235 RESID 69 (T): N 111.292 111.292 113.465 -2.173 RESID 69 (T): HA 4.101 4.101 4.222 -0.121 RESID 69 (T): C 174.584 174.584 174.951 -0.367 RESID 69 (T): CA 65.512 65.512 64.980 0.533 RESID 69 (T): CB 68.821 68.821 68.970 -0.149 RESID 69 (T): H 8.020 8.020 8.278 -0.258 RESID 70 (M): N 117.481 117.481 117.781 -0.300 RESID 70 (M): HA 4.496 4.496 4.585 -0.089 RESID 70 (M): C 175.015 175.015 175.511 -0.496 RESID 70 (M): CA 56.029 56.029 56.061 -0.032 RESID 70 (M): CB 33.013 33.013 35.056 -2.043 RESID 70 (M): H 8.315 8.315 7.591 0.724 RESID 71 (G): N 108.537 108.537 108.651 -0.114 RESID 71 (G): C 176.534 176.534 173.354 3.180 RESID 71 (G): CA 47.209 47.209 45.242 1.968 RESID 71 (G): H 7.352 7.352 7.759 -0.407 RESID 72 (M): N 118.363 118.363 117.795 0.568 RESID 72 (M): HA 4.375 4.375 4.765 -0.390 RESID 72 (M): C 176.034 176.034 175.549 0.485 RESID 72 (M): CA 55.884 55.884 54.268 1.616 RESID 72 (M): CB 35.756 35.756 35.361 0.395 RESID 72 (M): H 7.888 7.888 7.476 0.412 RESID 73 (N): N 119.052 119.052 123.604 -4.552 RESID 73 (N): HA 4.721 4.721 4.846 -0.125 RESID 73 (N): C 177.307 177.307 174.416 2.891 RESID 73 (N): CA 53.866 53.866 52.893 0.973 RESID 73 (N): CB 39.872 39.872 38.031 1.841 RESID 73 (N): H 8.956 8.956 8.890 0.066 RESID 74 (D): N 118.536 118.536 116.454 2.082 RESID 74 (D): HA 4.876 4.876 4.621 0.255 RESID 74 (D): C 177.595 177.595 174.398 3.197 RESID 74 (D): CA 52.546 52.546 53.477 -0.931 RESID 74 (D): CB 44.043 44.043 41.050 2.994 RESID 74 (D): H 7.831 7.831 7.722 0.109 RESID 75 (C): N 116.378 116.378 116.271 0.107 RESID 75 (C): HA 4.661 4.661 5.115 -0.454 RESID 75 (C): C 177.301 177.301 175.327 1.974 RESID 75 (C): CA 58.072 58.072 56.406 1.666 RESID 75 (C): CB 29.613 29.613 31.041 -1.427 RESID 75 (C): H 8.527 8.527 8.451 0.076 RESID 76 (V): N 116.516 116.516 119.075 -2.559 RESID 76 (V): HA 3.910 3.910 4.091 -0.181 RESID 76 (V): C 175.906 175.906 175.982 -0.076 RESID 76 (V): CA 63.823 63.823 63.733 0.090 RESID 76 (V): CB 32.705 32.705 32.521 0.184 RESID 76 (V): H 7.296 7.296 8.418 -1.122 RESID 77 (R): N 120.435 120.435 122.285 -1.850 RESID 77 (R): HA 4.380 4.380 4.500 -0.120 RESID 77 (R): C 175.519 175.519 175.991 -0.472 RESID 77 (R): CA 55.408 55.408 56.536 -1.128 RESID 77 (R): CB 34.212 34.212 32.019 2.193 RESID 77 (R): H 8.923 8.923 8.778 0.145 RESID 78 (S): N 110.315 110.315 113.959 -3.644 RESID 78 (S): HA 4.533 4.533 5.505 -0.972 RESID 78 (S): C 177.603 177.603 172.744 4.859 RESID 78 (S): CA 59.512 59.512 56.680 2.832 RESID 78 (S): CB 65.883 65.883 66.855 -0.972 RESID 78 (S): H 8.100 8.100 8.073 0.027 RESID 79 (C): N 112.901 112.901 115.387 -2.486 RESID 79 (C): HA 6.317 6.317 5.427 0.890 RESID 79 (C): C 179.601 179.601 172.598 7.003 RESID 79 (C): CA 56.479 56.479 58.012 -1.533 RESID 79 (C): CB 32.350 32.350 32.169 0.181 RESID 79 (C): H 9.438 9.438 9.358 0.080 RESID 80 (R): N 122.877 122.877 122.101 0.776 RESID 80 (R): HA 5.027 5.027 4.736 0.291 RESID 80 (R): C 176.888 176.888 173.655 3.233 RESID 80 (R): CA 54.686 54.686 54.415 0.271 RESID 80 (R): CB 34.686 34.686 34.298 0.388 RESID 80 (R): H 10.005 10.005 8.953 1.052 RESID 81 (M): N 125.699 125.699 124.526 1.173 RESID 81 (M): HA 3.494 3.494 4.556 -1.062 RESID 81 (M): C 176.369 176.369 174.661 1.708 RESID 81 (M): CA 55.587 55.587 55.407 0.180 RESID 81 (M): CB 34.241 34.241 35.421 -1.180 RESID 81 (M): H 9.198 9.198 9.376 -0.178 RESID 82 (I): N 131.119 131.119 125.498 5.621 RESID 82 (I): HA 4.034 4.034 4.378 -0.344 RESID 82 (I): CA 58.850 58.850 58.282 0.568 RESID 82 (I): CB 38.193 38.193 37.915 0.278 RESID 82 (I): H 7.744 7.744 8.342 -0.598 RESID 83 (P): HA 4.201 4.201 4.301 -0.100 RESID 83 (P): C 176.434 176.434 176.355 0.079 RESID 83 (P): CA 62.426 62.426 62.128 0.298 RESID 83 (P): CB 32.394 32.394 31.944 0.451 RESID 84 (L): N 120.509 120.509 124.241 -3.732 RESID 84 (L): HA 4.240 4.240 4.412 -0.172 RESID 84 (L): C 174.899 174.899 175.924 -1.025 RESID 84 (L): CA 54.527 54.527 54.082 0.445 RESID 84 (L): CB 41.560 41.560 40.227 1.333 RESID 84 (L): H 7.873 7.873 8.272 -0.399 RESID 85 (H): N 125.245 125.245 118.492 6.753 RESID 85 (H): HA 4.584 4.584 4.692 -0.108 RESID 85 (H): CA 56.167 56.167 54.307 1.860 RESID 85 (H): CB 32.644 32.644 31.935 0.709 RESID 85 (H): H 8.600 8.600 7.521 1.079 RESID 86 (H): HA 4.761 4.761 4.650 0.111 RESID 86 (H): C 177.250 177.250 174.881 2.369 RESID 86 (H): CA 54.709 54.709 55.326 -0.617 RESID 86 (H): CB 29.670 29.670 31.224 -1.554 RESID 86 (H): H 8.500 8.500 8.626 -0.126 RESID 87 (G): N 107.909 107.909 112.433 -4.524 RESID 87 (G): C 178.627 178.627 173.925 4.702 RESID 87 (G): CA 44.861 44.861 44.632 0.229 RESID 87 (G): H 6.662 6.662 8.492 -1.830 RESID 88 (S): N 116.742 116.742 116.160 0.582 RESID 88 (S): HA 4.528 4.528 4.743 -0.215 RESID 88 (S): C 178.527 178.527 172.896 5.631 RESID 88 (S): CA 58.279 58.279 57.870 0.409 RESID 88 (S): CB 64.360 64.360 66.201 -1.841 RESID 88 (S): H 8.235 8.235 8.187 0.048 RESID 89 (F): N 119.985 119.985 120.833 -0.848 RESID 89 (F): HA 4.568 4.568 5.238 -0.670 RESID 89 (F): C 176.551 176.551 175.710 0.841 RESID 89 (F): CA 56.735 56.735 57.408 -0.673 RESID 89 (F): CB 41.321 41.321 41.830 -0.509 RESID 89 (F): H 8.478 8.478 8.678 -0.200 RESID 90 (K): N 122.179 122.179 126.997 -4.818 RESID 90 (K): HA 5.156 5.156 4.850 0.306 RESID 90 (K): C 177.501 177.501 173.755 3.746 RESID 90 (K): CA 57.812 57.812 56.663 1.149 RESID 90 (K): CB 35.701 35.701 36.535 -0.834 RESID 90 (K): H 9.130 9.130 8.789 0.341 RESID 91 (M): N 127.037 127.037 126.316 0.721 RESID 91 (M): HA 4.835 4.835 4.907 -0.072 RESID 91 (M): C 179.276 179.276 173.989 5.287 RESID 91 (M): CA 54.527 54.527 53.760 0.767 RESID 91 (M): CB 36.920 36.920 36.241 0.679 RESID 91 (M): H 9.202 9.202 8.915 0.287 RESID 92 (R): N 121.520 121.520 126.180 -4.660 RESID 92 (R): HA 4.868 4.868 4.524 0.344 RESID 92 (R): C 177.432 177.432 174.892 2.540 RESID 92 (R): CA 54.998 54.998 55.273 -0.275 RESID 92 (R): CB 34.485 34.485 31.495 2.990 RESID 92 (R): H 8.776 8.776 9.107 -0.331 RESID 93 (L): N 124.749 124.749 124.662 0.087 RESID 93 (L): HA 4.275 4.275 4.468 -0.193 RESID 93 (L): C 176.662 176.662 175.533 1.129 RESID 93 (L): CA 53.696 53.696 53.771 -0.075 RESID 93 (L): CB 44.890 44.890 44.386 0.504 RESID 93 (L): H 8.841 8.841 8.825 0.016 RESID 94 (Y): N 116.673 116.673 120.927 -4.254 RESID 94 (Y): HA 5.424 5.424 4.840 0.584 RESID 94 (Y): C 175.232 175.232 175.446 -0.214 RESID 94 (Y): CA 57.061 57.061 57.189 -0.128 RESID 94 (Y): CB 40.363 40.363 41.217 -0.854 RESID 94 (Y): H 8.161 8.161 9.241 -1.080 RESID 95 (E): N 121.556 121.556 123.799 -2.243 RESID 95 (E): HA 4.034 4.034 4.221 -0.187 RESID 95 (E): C 174.587 174.587 176.439 -1.852 RESID 95 (E): CA 58.960 58.960 58.525 0.435 RESID 95 (E): CB 33.524 33.524 30.211 3.313 RESID 95 (E): H 8.537 8.537 8.412 0.125 RESID 96 (H): N 113.214 113.214 117.235 -4.021 RESID 96 (H): HA 5.306 5.306 4.734 0.572 RESID 96 (H): C 175.830 175.830 175.781 0.049 RESID 96 (H): CA 53.146 53.146 53.986 -0.840 RESID 96 (H): CB 33.364 33.364 31.992 1.372 RESID 96 (H): H 8.154 8.154 7.695 0.459 RESID 97 (S): N 115.997 115.997 116.159 -0.162 RESID 97 (S): HA 4.196 4.196 4.678 -0.482 RESID 97 (S): C 177.588 177.588 175.136 2.452 RESID 97 (S): CA 59.180 59.180 60.656 -1.476 RESID 97 (S): CB 63.740 63.740 63.634 0.106 RESID 97 (S): H 8.728 8.728 8.639 0.089 RESID 98 (D): N 116.560 116.560 120.025 -3.465 RESID 98 (D): HA 3.965 3.965 4.215 -0.250 RESID 98 (D): C 176.991 176.991 175.457 1.534 RESID 98 (D): CA 56.873 56.873 56.896 -0.023 RESID 98 (D): CB 39.514 39.514 39.763 -0.249 RESID 98 (D): H 9.714 9.714 9.215 0.499 RESID 99 (M): N 112.109 112.109 119.895 -7.786 RESID 99 (M): HA 2.689 2.689 3.908 -1.219 RESID 99 (M): C 176.133 176.133 174.756 1.377 RESID 99 (M): CA 56.596 56.596 54.683 1.913 RESID 99 (M): CB 27.203 27.203 33.677 -6.474 RESID 99 (M): H 8.425 8.425 7.967 0.458 RESID 100 (G): N 104.572 104.572 107.978 -3.406 RESID 100 (G): C 177.855 177.855 174.191 3.664 RESID 100 (G): CA 44.345 44.345 43.765 0.580 RESID 100 (G): H 6.670 6.670 7.541 -0.871 RESID 101 (G): N 105.792 105.792 107.516 -1.724 RESID 101 (G): C 177.525 177.525 174.011 3.514 RESID 101 (G): CA 45.106 45.106 44.282 0.824 RESID 101 (G): H 8.446 8.446 8.035 0.411 RESID 102 (R): N 121.688 121.688 120.834 0.854 RESID 102 (R): HA 3.998 3.998 4.142 -0.144 RESID 102 (R): C 177.803 177.803 176.448 1.355 RESID 102 (R): CA 58.368 58.368 56.235 2.133 RESID 102 (R): CB 31.684 31.684 30.904 0.780 RESID 102 (R): H 8.785 8.785 8.090 0.695 RESID 103 (M): N 122.371 122.371 124.263 -1.892 RESID 103 (M): HA 4.754 4.754 4.650 0.104 RESID 103 (M): C 175.490 175.490 175.586 -0.096 RESID 103 (M): CA 53.993 53.993 54.856 -0.863 RESID 103 (M): CB 34.860 34.860 32.985 1.875 RESID 103 (M): H 7.905 7.905 8.447 -0.542 RESID 104 (M): N 127.629 127.629 123.812 3.817 RESID 104 (M): HA 4.318 4.318 4.543 -0.225 RESID 104 (M): C 177.870 177.870 174.223 3.647 RESID 104 (M): CA 54.080 54.080 54.147 -0.066 RESID 104 (M): CB 35.315 35.315 35.333 -0.018 RESID 104 (M): H 8.796 8.796 8.259 0.537 RESID 105 (E): N 123.753 123.753 122.558 1.195 RESID 105 (E): HA 4.846 4.846 4.962 -0.116 RESID 105 (E): C 176.871 176.871 175.243 1.628 RESID 105 (E): CA 55.688 55.688 54.732 0.956 RESID 105 (E): CB 33.515 33.515 31.423 2.092 RESID 105 (E): H 8.467 8.467 8.491 -0.024 RESID 106 (L): N 125.076 125.076 124.847 0.229 RESID 106 (L): HA 4.888 4.888 4.888 0.000 RESID 106 (L): C 175.666 175.666 175.041 0.625 RESID 106 (L): CA 54.900 54.900 55.034 -0.134 RESID 106 (L): CB 46.797 46.797 45.640 1.157 RESID 106 (L): H 8.933 8.933 8.912 0.021 RESID 107 (M): N 120.889 120.889 123.810 -2.921 RESID 107 (M): HA 5.152 5.152 4.945 0.207 RESID 107 (M): C 177.873 177.873 174.248 3.625 RESID 107 (M): CA 55.430 55.430 55.081 0.349 RESID 107 (M): CB 35.107 35.107 33.399 1.708 RESID 107 (M): H 9.099 9.099 9.009 0.090 RESID 108 (D): N 120.261 120.261 115.807 4.454 RESID 108 (D): HA 4.449 4.449 4.804 -0.355 RESID 108 (D): C 178.998 178.998 174.747 4.251 RESID 108 (D): CA 51.953 51.953 52.522 -0.569 RESID 108 (D): CB 43.335 43.335 42.174 1.161 RESID 108 (D): H 7.874 7.874 7.850 0.024 RESID 109 (D): N 115.191 115.191 119.173 -3.982 RESID 109 (D): HA 4.838 4.838 4.759 0.079 RESID 109 (D): C 174.768 174.768 175.182 -0.414 RESID 109 (D): CA 55.106 55.106 54.016 1.090 RESID 109 (D): CB 41.058 41.058 42.120 -1.062 RESID 109 (D): H 8.065 8.065 8.398 -0.333 RESID 110 (C): N 120.716 120.716 125.280 -4.564 RESID 110 (C): HA 5.139 5.139 5.044 0.095 RESID 110 (C): CA 55.817 55.817 54.978 0.839 RESID 110 (C): CB 29.730 29.730 28.467 1.263 RESID 110 (C): H 9.583 9.583 8.444 1.139 RESID 111 (P): HA 3.971 3.971 3.872 0.099 RESID 111 (P): CA 64.144 64.144 64.380 -0.236 RESID 111 (P): CB 31.909 31.909 32.277 -0.368 RESID 112 (N): N 116.300 116.300 115.261 1.039 RESID 112 (N): HA 4.775 4.775 4.752 0.023 RESID 112 (N): C 175.948 175.948 175.238 0.710 RESID 112 (N): CA 54.121 54.121 51.239 2.881 RESID 112 (N): CB 38.709 38.709 38.058 0.651 RESID 112 (N): H 7.385 7.385 7.683 -0.298 RESID 113 (L): N 129.895 129.895 123.204 6.691 RESID 113 (L): HA 4.157 4.157 4.134 0.023 RESID 113 (L): C 173.709 173.709 178.231 -4.522 RESID 113 (L): CA 58.889 58.889 57.702 1.187 RESID 113 (L): CB 42.451 42.451 42.262 0.189 RESID 113 (L): H 8.154 8.154 8.505 -0.351 RESID 114 (M): N 120.939 120.939 118.455 2.484 RESID 114 (M): HA 4.204 4.204 4.082 0.122 RESID 114 (M): C 171.942 171.942 177.113 -5.171 RESID 114 (M): CA 58.354 58.354 59.294 -0.939 RESID 114 (M): CB 31.118 31.118 32.327 -1.209 RESID 114 (M): H 8.421 8.421 8.293 0.128 RESID 115 (D): N 119.204 119.204 117.825 1.379 RESID 115 (D): HA 4.273 4.273 4.574 -0.301 RESID 115 (D): C 174.228 174.228 177.735 -3.507 RESID 115 (D): CA 56.737 56.737 56.160 0.577 RESID 115 (D): CB 40.621 40.621 40.590 0.031 RESID 115 (D): H 7.695 7.695 7.755 -0.060 RESID 116 (R): N 116.937 116.937 118.891 -1.954 RESID 116 (R): HA 4.058 4.058 4.049 0.009 RESID 116 (R): C 174.084 174.084 177.505 -3.421 RESID 116 (R): CA 57.839 57.839 58.432 -0.593 RESID 116 (R): CB 32.099 32.099 30.766 1.333 RESID 116 (R): H 7.118 7.118 7.292 -0.174 RESID 117 (F): N 113.914 113.914 115.739 -1.825 RESID 117 (F): HA 5.125 5.125 4.688 0.437 RESID 117 (F): C 175.681 175.681 175.294 0.387 RESID 117 (F): CA 57.040 57.040 57.134 -0.094 RESID 117 (F): CB 41.881 41.881 39.270 2.611 RESID 117 (F): H 8.641 8.641 7.862 0.779 RESID 118 (N): N 117.137 117.137 117.138 -0.001 RESID 118 (N): HA 4.846 4.846 4.583 0.263 RESID 118 (N): C 177.553 177.553 174.192 3.361 RESID 118 (N): CA 55.038 55.038 54.007 1.031 RESID 118 (N): CB 38.049 38.049 37.602 0.447 RESID 118 (N): H 8.478 8.478 8.041 0.437 RESID 119 (M): N 114.316 114.316 114.177 0.139 RESID 119 (M): HA 4.386 4.386 4.777 -0.391 RESID 119 (M): C 178.321 178.321 173.696 4.625 RESID 119 (M): CA 55.950 55.950 54.405 1.545 RESID 119 (M): CB 37.233 37.233 35.734 1.499 RESID 119 (M): H 7.286 7.286 7.288 -0.002 RESID 120 (S): N 111.310 111.310 116.116 -4.806 RESID 120 (S): HA 4.682 4.682 4.801 -0.119 RESID 120 (S): C 179.047 179.047 173.317 5.730 RESID 120 (S): CA 57.435 57.435 58.496 -1.061 RESID 120 (S): CB 65.594 65.594 64.778 0.816 RESID 120 (S): H 8.361 8.361 8.179 0.182 RESID 121 (D): N 120.422 120.422 121.220 -0.798 RESID 121 (D): HA 5.082 5.082 5.258 -0.176 RESID 121 (D): C 177.532 177.532 174.553 2.979 RESID 121 (D): CA 53.630 53.630 53.027 0.603 RESID 121 (D): CB 43.513 43.513 41.774 1.739 RESID 121 (D): H 6.829 6.829 7.215 -0.386 RESID 122 (F): N 120.611 120.611 122.158 -1.547 RESID 122 (F): HA 4.695 4.695 4.927 -0.232 RESID 122 (F): C 177.316 177.316 175.077 2.239 RESID 122 (F): CA 57.660 57.660 56.131 1.529 RESID 122 (F): CB 40.871 40.871 40.104 0.767 RESID 122 (F): H 8.376 8.376 8.226 0.150 RESID 123 (H): N 116.193 116.193 118.159 -1.966 RESID 123 (H): HA 4.765 4.765 4.882 -0.117 RESID 123 (H): C 176.431 176.431 174.978 1.453 RESID 123 (H): CA 57.604 57.604 56.785 0.819 RESID 123 (H): CB 33.280 33.280 32.141 1.139 RESID 123 (H): H 7.577 7.577 8.718 -1.141 RESID 124 (S): N 107.332 107.332 112.614 -5.282 RESID 124 (S): HA 4.698 4.698 5.294 -0.596 RESID 124 (S): C 178.179 178.179 172.421 5.758 RESID 124 (S): CA 59.556 59.556 57.921 1.635 RESID 124 (S): CB 65.667 65.667 65.514 0.153 RESID 124 (S): H 8.256 8.256 8.458 -0.202 RESID 125 (C): N 113.874 113.874 117.888 -4.014 RESID 125 (C): HA 5.551 5.551 5.655 -0.104 RESID 125 (C): C 179.655 179.655 172.495 7.160 RESID 125 (C): CA 57.871 57.871 57.945 -0.074 RESID 125 (C): CB 30.586 30.586 30.434 0.152 RESID 125 (C): H 9.561 9.561 8.938 0.623 RESID 126 (H): N 124.829 124.829 117.988 6.841 RESID 126 (H): HA 5.481 5.481 5.179 0.302 RESID 126 (H): C 176.575 176.575 173.259 3.316 RESID 126 (H): CA 53.307 53.307 55.775 -2.468 RESID 126 (H): CB 35.123 35.123 33.836 1.287 RESID 126 (H): H 9.858 9.858 9.040 0.818 RESID 127 (V): N 128.620 128.620 124.769 3.851 RESID 127 (V): HA 3.874 3.874 4.413 -0.539 RESID 127 (V): C 176.660 176.660 174.731 1.929 RESID 127 (V): CA 63.485 63.485 61.332 2.153 RESID 127 (V): CB 30.999 30.999 32.846 -1.847 RESID 127 (V): H 9.408 9.408 7.875 1.533 RESID 128 (M): N 129.466 129.466 126.804 2.662 RESID 128 (M): HA 3.930 3.930 4.619 -0.689 RESID 128 (M): C 176.093 176.093 175.787 0.306 RESID 128 (M): CA 58.109 58.109 56.804 1.305 RESID 128 (M): CB 34.019 34.019 33.792 0.227 RESID 128 (M): H 7.906 7.906 8.880 -0.974 RESID 129 (D): N 116.435 116.435 113.990 2.445 RESID 129 (D): HA 4.832 4.832 4.686 0.146 RESID 129 (D): C 174.959 174.959 174.930 0.029 RESID 129 (D): CA 54.180 54.180 54.395 -0.215 RESID 129 (D): CB 45.131 45.131 43.423 1.708 RESID 129 (D): H 8.349 8.349 7.673 0.676 RESID 130 (G): N 113.062 113.062 106.881 6.181 RESID 130 (G): C 183.642 183.642 171.937 11.705 RESID 130 (G): CA 44.472 44.472 44.207 0.265 RESID 130 (G): H 8.479 8.479 8.180 0.299 RESID 131 (H): N 114.389 114.389 118.999 -4.610 RESID 131 (H): HA 5.002 5.002 4.842 0.160 RESID 131 (H): C 176.470 176.470 173.470 3.000 RESID 131 (H): CA 56.318 56.318 54.876 1.442 RESID 131 (H): CB 34.035 34.035 33.217 0.818 RESID 131 (H): H 6.228 6.228 8.201 -1.973 RESID 132 (W): N 122.333 122.333 122.389 -0.056 RESID 132 (W): HA 5.135 5.135 4.959 0.176 RESID 132 (W): C 177.557 177.557 174.567 2.990 RESID 132 (W): CA 56.896 56.896 55.926 0.970 RESID 132 (W): CB 33.795 33.795 31.932 1.863 RESID 132 (W): H 8.838 8.838 8.802 0.036 RESID 133 (L): N 121.883 121.883 123.528 -1.645 RESID 133 (L): HA 5.122 5.122 4.970 0.152 RESID 133 (L): C 176.457 176.457 175.863 0.594 RESID 133 (L): CA 53.536 53.536 54.113 -0.577 RESID 133 (L): CB 46.570 46.570 43.334 3.236 RESID 133 (L): H 9.403 9.403 9.018 0.385 RESID 134 (V): N 123.013 123.013 122.210 0.803 RESID 134 (V): HA 4.559 4.559 4.392 0.167 RESID 134 (V): C 177.780 177.780 174.646 3.134 RESID 134 (V): CA 60.949 60.949 60.840 0.109 RESID 134 (V): CB 34.089 34.089 34.492 -0.404 RESID 134 (V): H 8.948 8.948 9.004 -0.056 RESID 135 (Y): N 122.405 122.405 125.125 -2.720 RESID 135 (Y): HA 5.540 5.540 4.727 0.813 RESID 135 (Y): C 172.456 172.456 175.974 -3.518 RESID 135 (Y): CA 55.997 55.997 56.754 -0.757 RESID 135 (Y): CB 39.745 39.745 40.361 -0.617 RESID 135 (Y): H 9.068 9.068 9.456 -0.388 RESID 136 (E): N 121.335 121.335 124.693 -3.358 RESID 136 (E): HA 4.103 4.103 4.336 -0.233 RESID 136 (E): C 176.022 176.022 176.667 -0.645 RESID 136 (E): CA 59.896 59.896 58.956 0.940 RESID 136 (E): CB 32.927 32.927 30.559 2.368 RESID 136 (E): H 9.360 9.360 8.377 0.983 RESID 137 (Q): N 111.530 111.530 116.396 -4.866 RESID 137 (Q): HA 4.967 4.967 4.787 0.180 RESID 137 (Q): CA 52.833 52.833 52.752 0.081 RESID 137 (Q): CB 29.142 29.142 31.816 -2.674 RESID 137 (Q): H 7.808 7.808 8.003 -0.195 RESID 138 (P): HA 4.142 4.142 4.075 0.067 RESID 138 (P): C 176.607 176.607 177.097 -0.490 RESID 138 (P): CA 62.461 62.461 63.284 -0.823 RESID 138 (P): CB 33.193 33.193 32.430 0.763 RESID 139 (N): N 113.240 113.240 117.149 -3.909 RESID 139 (N): HA 3.356 3.356 4.050 -0.694 RESID 139 (N): C 177.996 177.996 174.147 3.849 RESID 139 (N): CA 54.247 54.247 54.338 -0.091 RESID 139 (N): CB 36.635 36.635 37.836 -1.200 RESID 139 (N): H 9.683 9.683 8.047 1.636 RESID 140 (Y): N 113.289 113.289 110.028 3.261 RESID 140 (Y): HA 2.760 2.760 3.048 -0.288 RESID 140 (Y): C 176.488 176.488 174.743 1.745 RESID 140 (Y): CA 55.296 55.296 58.732 -3.436 RESID 140 (Y): CB 33.960 33.960 34.877 -0.917 RESID 140 (Y): H 8.000 8.000 7.766 0.234 RESID 141 (T): N 108.766 108.766 114.013 -5.247 RESID 141 (T): HA 4.697 4.697 4.743 -0.046 RESID 141 (T): C 178.578 178.578 173.564 5.014 RESID 141 (T): CA 60.128 60.128 60.927 -0.799 RESID 141 (T): CB 72.848 72.848 71.766 1.081 RESID 141 (T): H 6.280 6.280 7.911 -1.631 RESID 142 (G): N 106.121 106.121 108.533 -2.412 RESID 142 (G): C 177.117 177.117 172.648 4.469 RESID 142 (G): CA 44.167 44.167 44.531 -0.364 RESID 142 (G): H 8.285 8.285 8.230 0.055 RESID 143 (R): N 120.212 120.212 120.718 -0.506 RESID 143 (R): HA 3.936 3.936 3.934 0.002 RESID 143 (R): C 177.580 177.580 175.948 1.632 RESID 143 (R): CA 58.120 58.120 56.577 1.543 RESID 143 (R): CB 31.156 31.156 29.810 1.346 RESID 143 (R): H 8.583 8.583 8.406 0.177 RESID 144 (Q): N 119.516 119.516 121.523 -2.007 RESID 144 (Q): HA 4.891 4.891 4.782 0.109 RESID 144 (Q): C 176.985 176.985 174.410 2.575 RESID 144 (Q): CA 53.322 53.322 53.970 -0.648 RESID 144 (Q): CB 32.645 32.645 29.867 2.778 RESID 144 (Q): H 7.552 7.552 7.866 -0.314 RESID 145 (F): N 114.745 114.745 120.720 -5.975 RESID 145 (F): HA 4.657 4.657 4.817 -0.160 RESID 145 (F): C 176.969 176.969 174.436 2.533 RESID 145 (F): CA 55.906 55.906 56.730 -0.824 RESID 145 (F): CB 42.267 42.267 42.841 -0.574 RESID 145 (F): H 8.696 8.696 8.844 -0.148 RESID 146 (Y): N 124.271 124.271 126.307 -2.036 RESID 146 (Y): HA 5.274 5.274 4.879 0.395 RESID 146 (Y): C 176.212 176.212 173.934 2.278 RESID 146 (Y): CA 55.740 55.740 57.643 -1.903 RESID 146 (Y): CB 38.234 38.234 38.651 -0.417 RESID 146 (Y): H 8.915 8.915 9.039 -0.124 RESID 147 (L): N 103.207 103.207 128.824 -25.617 RESID 147 (L): HA 4.391 4.391 4.748 -0.357 RESID 147 (L): C 178.198 178.198 175.823 2.375 RESID 147 (L): CA 54.969 54.969 54.110 0.859 RESID 147 (L): CB 44.145 44.145 42.450 1.695 RESID 147 (L): H 9.229 9.229 8.897 0.332 RESID 148 (R): N 120.815 120.815 123.298 -2.483 RESID 148 (R): HA 4.579 4.579 5.053 -0.474 RESID 148 (R): CA 52.994 52.994 52.568 0.426 RESID 148 (R): CB 29.256 29.256 29.200 0.056 RESID 148 (R): H 6.955 6.955 9.510 -2.555 RESID 149 (P): HA 4.186 4.186 4.218 -0.032 RESID 149 (P): C 175.154 175.154 177.415 -2.261 RESID 149 (P): CA 64.855 64.855 63.193 1.662 RESID 149 (P): CB 31.637 31.637 32.118 -0.481 RESID 150 (G): N 111.695 111.695 108.118 3.577 RESID 150 (G): C 179.740 179.740 171.589 8.151 RESID 150 (G): CA 44.613 44.613 44.207 0.406 RESID 150 (G): H 8.965 8.965 7.517 1.448 RESID 151 (E): N 118.822 118.822 119.509 -0.687 RESID 151 (E): HA 4.323 4.323 4.929 -0.606 RESID 151 (E): C 176.078 176.078 174.788 1.290 RESID 151 (E): CA 56.553 56.553 54.806 1.747 RESID 151 (E): CB 31.878 31.878 31.856 0.022 RESID 151 (E): H 8.403 8.403 8.154 0.249 RESID 152 (Y): N 123.055 123.055 122.531 0.524 RESID 152 (Y): HA 4.740 4.740 4.762 -0.022 RESID 152 (Y): C 176.413 176.413 176.050 0.363 RESID 152 (Y): CA 56.970 56.970 57.897 -0.926 RESID 152 (Y): CB 38.774 38.774 40.748 -1.974 RESID 152 (Y): H 8.859 8.859 9.151 -0.292 RESID 153 (R): N 124.271 124.271 121.453 2.818 RESID 153 (R): HA 4.016 4.016 4.857 -0.841 RESID 153 (R): C 176.727 176.727 175.710 1.017 RESID 153 (R): CA 60.204 60.204 56.062 4.142 RESID 153 (R): CB 30.340 30.340 33.352 -3.012 RESID 153 (R): H 8.882 8.882 9.554 -0.672 RESID 154 (S): N 111.500 111.500 110.300 1.200 RESID 154 (S): HA 5.194 5.194 4.776 0.418 RESID 154 (S): C 176.379 176.379 173.306 3.073 RESID 154 (S): CA 56.894 56.894 55.434 1.460 RESID 154 (S): CB 66.352 66.352 64.487 1.865 RESID 154 (S): H 8.070 8.070 7.694 0.376 RESID 155 (Y): N 119.386 119.386 119.704 -0.318 RESID 155 (Y): HA 1.163 1.163 3.247 -2.084 RESID 155 (Y): C 174.639 174.639 176.237 -1.598 RESID 155 (Y): CA 57.369 57.369 59.073 -1.704 RESID 155 (Y): CB 38.399 38.399 37.236 1.163 RESID 155 (Y): H 7.638 7.638 7.312 0.326 RESID 156 (N): N 119.038 119.038 115.584 3.454 RESID 156 (N): HA 4.120 4.120 4.543 -0.423 RESID 156 (N): C 172.889 172.889 175.286 -2.397 RESID 156 (N): CA 55.596 55.596 54.272 1.325 RESID 156 (N): CB 38.621 38.621 38.348 0.273 RESID 156 (N): H 6.819 6.819 7.493 -0.674 RESID 157 (D): N 118.338 118.338 121.388 -3.050 RESID 157 (D): HA 4.581 4.581 4.560 0.021 RESID 157 (D): C 173.908 173.908 177.401 -3.493 RESID 157 (D): CA 57.382 57.382 57.111 0.271 RESID 157 (D): CB 41.627 41.627 41.281 0.346 RESID 157 (D): H 7.791 7.791 7.485 0.306 RESID 158 (W): N 114.610 114.610 119.032 -4.422 RESID 158 (W): HA 5.334 5.334 4.879 0.455 RESID 158 (W): C 175.711 175.711 176.586 -0.875 RESID 158 (W): CA 57.069 57.069 56.835 0.234 RESID 158 (W): CB 28.119 28.119 28.674 -0.555 RESID 158 (W): H 7.000 7.000 6.666 0.334 RESID 159 (G): N 108.647 108.647 108.264 0.383 RESID 159 (G): C 175.991 175.991 174.264 1.727 RESID 159 (G): CA 45.732 45.732 45.371 0.361 RESID 159 (G): H 7.588 7.588 7.885 -0.297 RESID 160 (G): N 107.348 107.348 106.154 1.194 RESID 160 (G): C 178.604 178.604 172.727 5.877 RESID 160 (G): CA 45.356 45.356 43.774 1.582 RESID 160 (G): H 7.326 7.326 7.676 -0.350 RESID 161 (V): N 118.047 118.047 115.533 2.514 RESID 161 (V): HA 4.252 4.252 4.239 0.013 RESID 161 (V): C 175.118 175.118 175.795 -0.677 RESID 161 (V): CA 63.303 63.303 62.855 0.449 RESID 161 (V): CB 32.835 32.835 34.078 -1.242 RESID 161 (V): H 8.697 8.697 8.343 0.354 RESID 162 (T): N 111.630 111.630 111.401 0.229 RESID 162 (T): HA 3.659 3.659 4.462 -0.803 RESID 162 (T): C 179.191 179.191 174.307 4.884 RESID 162 (T): CA 59.431 59.431 60.638 -1.207 RESID 162 (T): CB 71.935 71.935 71.651 0.284 RESID 162 (T): H 7.864 7.864 7.677 0.187 RESID 163 (S): N 112.275 112.275 112.568 -0.293 RESID 163 (S): HA 4.018 4.018 4.743 -0.725 RESID 163 (S): C 178.307 178.307 174.215 4.092 RESID 163 (S): CA 57.968 57.968 57.641 0.327 RESID 163 (S): CB 63.093 63.093 64.554 -1.461 RESID 163 (S): H 7.502 7.502 8.631 -1.129 RESID 164 (R): N 122.770 122.770 123.826 -1.056 RESID 164 (R): HA 4.425 4.425 4.444 -0.019 RESID 164 (R): C 175.003 175.003 174.818 0.185 RESID 164 (R): CA 57.137 57.137 55.884 1.253 RESID 164 (R): CB 30.453 30.453 28.246 2.207 RESID 164 (R): H 7.578 7.578 7.713 -0.135 RESID 165 (M): N 122.454 122.454 122.018 0.436 RESID 165 (M): HA 4.620 4.620 5.000 -0.380 RESID 165 (M): C 177.244 177.244 176.045 1.199 RESID 165 (M): CA 56.192 56.192 55.361 0.831 RESID 165 (M): CB 37.269 37.269 34.110 3.159 RESID 165 (M): H 8.480 8.480 8.323 0.157 RESID 166 (G): N 107.987 107.987 109.973 -1.986 RESID 166 (G): C 177.648 177.648 173.274 4.374 RESID 166 (G): CA 45.692 45.692 44.697 0.995 RESID 166 (G): H 9.046 9.046 8.686 0.360 RESID 167 (S): N 113.024 113.024 115.812 -2.788 RESID 167 (S): HA 4.562 4.562 5.668 -1.106 RESID 167 (S): C 179.104 179.104 172.802 6.302 RESID 167 (S): CA 58.729 58.729 56.072 2.657 RESID 167 (S): CB 64.816 64.816 65.557 -0.741 RESID 167 (S): H 8.257 8.257 7.970 0.287 RESID 168 (I): N 118.927 118.927 122.043 -3.116 RESID 168 (I): HA 5.508 5.508 5.040 0.468 RESID 168 (I): C 177.783 177.783 174.072 3.711 RESID 168 (I): CA 61.161 61.161 60.909 0.252 RESID 168 (I): CB 44.210 44.210 43.178 1.032 RESID 168 (I): H 8.922 8.922 8.965 -0.043 RESID 169 (R): N 124.820 124.820 125.136 -0.316 RESID 169 (R): HA 5.045 5.045 5.128 -0.083 RESID 169 (R): C 177.350 177.350 174.305 3.045 RESID 169 (R): CA 54.185 54.185 54.422 -0.237 RESID 169 (R): CB 34.991 34.991 34.657 0.334 RESID 169 (R): H 9.757 9.757 9.133 0.624 RESID 170 (R): N 122.951 122.951 127.578 -4.627 RESID 170 (R): HA 3.265 3.265 3.760 -0.495 RESID 170 (R): C 174.373 174.373 175.357 -0.984 RESID 170 (R): CA 55.170 55.170 54.409 0.761 RESID 170 (R): CB 30.150 30.150 29.305 0.845 RESID 170 (R): H 8.552 8.552 8.690 -0.138 RESID 171 (I): N 123.280 123.280 127.818 -4.538 RESID 171 (I): HA 3.802 3.802 3.754 0.048 RESID 171 (I): C 177.088 177.088 174.697 2.391 RESID 171 (I): CA 62.561 62.561 62.504 0.057 RESID 171 (I): CB 36.326 36.326 37.930 -1.604 RESID 171 (I): H 8.424 8.424 7.997 0.427 RESID 172 (T): N 117.270 117.270 120.545 -3.275 RESID 172 (T): HA 4.558 4.558 4.175 0.383 RESID 172 (T): C 177.651 177.651 172.833 4.818 RESID 172 (T): CA 60.095 60.095 61.207 -1.112 RESID 172 (T): CB 70.040 70.040 68.767 1.273 RESID 172 (T): H 7.299 7.299 7.896 -0.597 RESID 173 (D): N 121.598 121.598 121.914 -0.316 RESID 173 (D): HA 4.445 4.445 4.692 -0.247 RESID 173 (D): C 177.041 177.041 175.441 1.600 RESID 173 (D): CA 55.010 55.010 54.544 0.466 RESID 173 (D): CB 41.524 41.524 41.895 -0.371 RESID 173 (D): H 8.477 8.477 8.193 0.284 N HA C CA CB H RESID 3 (K): 2.097 0.724 5.482 1.197 0.792 -0.205 RESID 4 (I): 8.704 -0.361 7.520 -0.425 -0.549 0.596 RESID 5 (I): -2.769 -0.384 2.359 1.195 0.388 -0.088 RESID 6 (F): -0.512 -0.075 1.436 -0.480 0.114 -0.607 RESID 7 (Y): 2.388 0.183 -1.235 -0.281 -3.243 -0.339 RESID 8 (E): -1.019 -0.012 -1.815 2.078 1.314 0.147 RESID 9 (D): -5.314 0.546 ----- -0.975 1.491 -0.097 RESID 11 (N): ----- -1.500 ----- 3.945 -2.272 ----- RESID 13 (G): ----- ----- 4.523 -0.970 ----- ----- RESID 14 (G): -3.526 ----- 1.809 -0.334 ----- -0.030 RESID 15 (R): -5.069 -0.148 0.474 0.949 0.762 0.216 RESID 16 (Y): -6.562 0.728 1.659 -0.221 1.688 -0.259 RESID 17 (H): -2.153 -0.076 4.434 0.430 0.341 0.172 RESID 18 (E): -1.541 0.464 1.466 -1.019 1.805 -0.174 RESID 19 (C): -2.423 0.084 4.221 1.357 -0.663 0.075 RESID 20 (M): 3.988 0.695 2.402 -0.631 -0.243 0.224 RESID 21 (S): 63.085 -0.023 6.095 0.396 0.734 0.144 RESID 22 (D): -6.480 0.277 -2.512 0.091 1.036 -0.193 RESID 23 (C): -0.068 -0.009 3.253 2.560 -0.742 0.351 RESID 24 (A): 2.485 -0.395 -0.175 2.552 0.168 0.367 RESID 25 (D): -3.308 0.171 0.075 0.619 0.087 0.019 RESID 26 (L): 6.565 -0.258 -3.747 1.089 0.030 -0.344 RESID 27 (H): -0.836 0.228 -0.193 -1.043 -1.111 0.460 RESID 28 (S): -0.713 -0.416 1.474 -0.136 -0.217 -0.860 RESID 29 (Y): 0.093 0.221 0.916 -1.881 0.173 -0.072 RESID 30 (F): 3.051 0.019 4.088 -0.396 -0.223 -0.131 RESID 31 (N): -3.650 0.191 1.805 0.253 1.100 0.200 RESID 32 (R): 1.454 0.051 4.974 -0.286 0.722 0.009 RESID 33 (C): -1.657 0.391 2.818 -0.102 -1.908 -0.378 RESID 34 (H): 2.742 0.523 1.915 0.285 1.818 -0.137 RESID 35 (S): -0.682 -0.066 6.518 2.850 -0.164 0.409 RESID 36 (I): -1.544 0.852 2.363 0.196 3.074 -0.278 RESID 37 (R): 1.063 0.114 2.666 0.747 0.524 0.520 RESID 38 (V): -2.524 -0.120 -0.223 0.223 -0.969 0.063 RESID 39 (E): -0.249 -0.077 -0.596 0.992 0.738 -0.304 RESID 40 (S): -1.899 -0.182 4.996 -0.219 0.465 0.359 RESID 41 (G): -2.403 ----- 7.117 -0.149 ----- 0.248 RESID 42 (C): -6.242 -0.555 5.040 -1.529 -0.550 -0.795 RESID 43 (F): -2.604 0.363 5.066 -0.769 1.229 -0.520 RESID 44 (M): -7.307 0.497 0.391 -0.046 -0.984 0.874 RESID 45 (V): -5.879 0.550 4.151 0.047 0.521 0.553 RESID 46 (Y): -6.076 0.833 -2.354 -0.711 -0.893 -1.211 RESID 47 (D): -3.018 0.232 0.506 -1.320 -0.729 -0.054 RESID 48 (R): -0.745 0.059 0.278 -0.126 0.889 -0.310 RESID 49 (T): -3.904 -0.371 2.004 -0.558 1.219 -0.180 RESID 50 (N): -6.952 -0.297 4.486 0.830 -0.698 1.658 RESID 51 (F): 1.344 -0.159 2.455 -2.662 0.619 -0.168 RESID 52 (M): 0.441 -0.105 2.015 -0.880 -1.472 -1.284 RESID 53 (G): -3.115 ----- 1.295 -0.254 ----- -0.330 RESID 54 (R): 1.651 0.160 1.526 0.051 0.654 0.468 RESID 55 (Q): -3.251 0.192 1.147 -1.598 1.223 -0.542 RESID 56 (Y): -5.202 -0.269 2.902 0.082 -0.686 -0.225 RESID 57 (F): 2.866 0.244 2.295 2.196 1.604 -0.296 RESID 58 (L): 2.454 -0.138 1.354 -0.023 0.884 -0.138 RESID 59 (R): -5.779 -0.114 -0.461 -1.136 -0.330 -1.200 RESID 60 (R): -1.733 -0.000 0.187 0.153 1.162 0.121 RESID 61 (G): -1.194 ----- 9.278 0.066 ----- 0.805 RESID 62 (E): -1.692 0.056 1.172 1.306 1.332 -0.049 RESID 63 (Y): -6.241 0.253 ----- -0.732 -1.576 -0.022 RESID 64 (P): ----- -0.392 ----- 1.058 -0.217 ----- RESID 65 (D): 4.117 -0.118 -0.294 -0.120 -3.725 1.020 RESID 66 (Y): 0.439 -0.492 1.315 4.544 -0.672 -1.602 RESID 67 (M): 2.014 -0.923 -4.687 3.422 -2.224 0.798 RESID 68 (R): -0.579 -0.250 -5.983 1.506 0.971 -1.235 RESID 69 (T): -2.173 -0.121 -0.367 0.533 -0.149 -0.258 RESID 70 (M): -0.300 -0.089 -0.496 -0.032 -2.043 0.724 RESID 71 (G): -0.114 ----- 3.180 1.968 ----- -0.407 RESID 72 (M): 0.568 -0.390 0.485 1.616 0.395 0.412 RESID 73 (N): -4.552 -0.125 2.891 0.973 1.841 0.066 RESID 74 (D): 2.082 0.255 3.197 -0.931 2.994 0.109 RESID 75 (C): 0.107 -0.454 1.974 1.666 -1.427 0.076 RESID 76 (V): -2.559 -0.181 -0.076 0.090 0.184 -1.122 RESID 77 (R): -1.850 -0.120 -0.472 -1.128 2.193 0.145 RESID 78 (S): -3.644 -0.972 4.859 2.832 -0.972 0.027 RESID 79 (C): -2.486 0.890 7.003 -1.533 0.181 0.080 RESID 80 (R): 0.776 0.291 3.233 0.271 0.388 1.052 RESID 81 (M): 1.173 -1.062 1.708 0.180 -1.180 -0.178 RESID 82 (I): 5.621 -0.344 ----- 0.568 0.278 -0.598 RESID 83 (P): ----- -0.100 0.079 0.298 0.451 ----- RESID 84 (L): -3.732 -0.172 -1.025 0.445 1.333 -0.399 RESID 85 (H): 6.753 -0.108 ----- 1.860 0.709 1.079 RESID 86 (H): ----- 0.111 2.369 -0.617 -1.554 -0.126 RESID 87 (G): -4.524 ----- 4.702 0.229 ----- -1.830 RESID 88 (S): 0.582 -0.215 5.631 0.409 -1.841 0.048 RESID 89 (F): -0.848 -0.670 0.841 -0.673 -0.509 -0.200 RESID 90 (K): -4.818 0.306 3.746 1.149 -0.834 0.341 RESID 91 (M): 0.721 -0.072 5.287 0.767 0.679 0.287 RESID 92 (R): -4.660 0.344 2.540 -0.275 2.990 -0.331 RESID 93 (L): 0.087 -0.193 1.129 -0.075 0.504 0.016 RESID 94 (Y): -4.254 0.584 -0.214 -0.128 -0.854 -1.080 RESID 95 (E): -2.243 -0.187 -1.852 0.435 3.313 0.125 RESID 96 (H): -4.021 0.572 0.049 -0.840 1.372 0.459 RESID 97 (S): -0.162 -0.482 2.452 -1.476 0.106 0.089 RESID 98 (D): -3.465 -0.250 1.534 -0.023 -0.249 0.499 RESID 99 (M): -7.786 -1.219 1.377 1.913 -6.474 0.458 RESID 100 (G): -3.406 ----- 3.664 0.580 ----- -0.871 RESID 101 (G): -1.724 ----- 3.514 0.824 ----- 0.411 RESID 102 (R): 0.854 -0.144 1.355 2.133 0.780 0.695 RESID 103 (M): -1.892 0.104 -0.096 -0.863 1.875 -0.542 RESID 104 (M): 3.817 -0.225 3.647 -0.066 -0.018 0.537 RESID 105 (E): 1.195 -0.116 1.628 0.956 2.092 -0.024 RESID 106 (L): 0.229 0.000 0.625 -0.134 1.157 0.021 RESID 107 (M): -2.921 0.207 3.625 0.349 1.708 0.090 RESID 108 (D): 4.454 -0.355 4.251 -0.569 1.161 0.024 RESID 109 (D): -3.982 0.079 -0.414 1.090 -1.062 -0.333 RESID 110 (C): -4.564 0.095 ----- 0.839 1.263 1.139 RESID 111 (P): ----- 0.099 ----- -0.236 -0.368 ----- RESID 112 (N): 1.039 0.023 0.710 2.881 0.651 -0.298 RESID 113 (L): 6.691 0.023 -4.522 1.187 0.189 -0.351 RESID 114 (M): 2.484 0.122 -5.171 -0.939 -1.209 0.128 RESID 115 (D): 1.379 -0.301 -3.507 0.577 0.031 -0.060 RESID 116 (R): -1.954 0.009 -3.421 -0.593 1.333 -0.174 RESID 117 (F): -1.825 0.437 0.387 -0.094 2.611 0.779 RESID 118 (N): -0.001 0.263 3.361 1.031 0.447 0.437 RESID 119 (M): 0.139 -0.391 4.625 1.545 1.499 -0.002 RESID 120 (S): -4.806 -0.119 5.730 -1.061 0.816 0.182 RESID 121 (D): -0.798 -0.176 2.979 0.603 1.739 -0.386 RESID 122 (F): -1.547 -0.232 2.239 1.529 0.767 0.150 RESID 123 (H): -1.966 -0.117 1.453 0.819 1.139 -1.141 RESID 124 (S): -5.282 -0.596 5.758 1.635 0.153 -0.202 RESID 125 (C): -4.014 -0.104 7.160 -0.074 0.152 0.623 RESID 126 (H): 6.841 0.302 3.316 -2.468 1.287 0.818 RESID 127 (V): 3.851 -0.539 1.929 2.153 -1.847 1.533 RESID 128 (M): 2.662 -0.689 0.306 1.305 0.227 -0.974 RESID 129 (D): 2.445 0.146 0.029 -0.215 1.708 0.676 RESID 130 (G): 6.181 ----- 11.705 0.265 ----- 0.299 RESID 131 (H): -4.610 0.160 3.000 1.442 0.818 -1.973 RESID 132 (W): -0.056 0.176 2.990 0.970 1.863 0.036 RESID 133 (L): -1.645 0.152 0.594 -0.577 3.236 0.385 RESID 134 (V): 0.803 0.167 3.134 0.109 -0.404 -0.056 RESID 135 (Y): -2.720 0.813 -3.518 -0.757 -0.617 -0.388 RESID 136 (E): -3.358 -0.233 -0.645 0.940 2.368 0.983 RESID 137 (Q): -4.866 0.180 ----- 0.081 -2.674 -0.195 RESID 138 (P): ----- 0.067 -0.490 -0.823 0.763 ----- RESID 139 (N): -3.909 -0.694 3.849 -0.091 -1.200 1.636 RESID 140 (Y): 3.261 -0.288 1.745 -3.436 -0.917 0.234 RESID 141 (T): -5.247 -0.046 5.014 -0.799 1.081 -1.631 RESID 142 (G): -2.412 ----- 4.469 -0.364 ----- 0.055 RESID 143 (R): -0.506 0.002 1.632 1.543 1.346 0.177 RESID 144 (Q): -2.007 0.109 2.575 -0.648 2.778 -0.314 RESID 145 (F): -5.975 -0.160 2.533 -0.824 -0.574 -0.148 RESID 146 (Y): -2.036 0.395 2.278 -1.903 -0.417 -0.124 RESID 147 (L): -25.617 -0.357 2.375 0.859 1.695 0.332 RESID 148 (R): -2.483 -0.474 ----- 0.426 0.056 -2.555 RESID 149 (P): ----- -0.032 -2.261 1.662 -0.481 ----- RESID 150 (G): 3.577 ----- 8.151 0.406 ----- 1.448 RESID 151 (E): -0.687 -0.606 1.290 1.747 0.022 0.249 RESID 152 (Y): 0.524 -0.022 0.363 -0.926 -1.974 -0.292 RESID 153 (R): 2.818 -0.841 1.017 4.142 -3.012 -0.672 RESID 154 (S): 1.200 0.418 3.073 1.460 1.865 0.376 RESID 155 (Y): -0.318 -2.084 -1.598 -1.704 1.163 0.326 RESID 156 (N): 3.454 -0.423 -2.397 1.325 0.273 -0.674 RESID 157 (D): -3.050 0.021 -3.493 0.271 0.346 0.306 RESID 158 (W): -4.422 0.455 -0.875 0.234 -0.555 0.334 RESID 159 (G): 0.383 ----- 1.727 0.361 ----- -0.297 RESID 160 (G): 1.194 ----- 5.877 1.582 ----- -0.350 RESID 161 (V): 2.514 0.013 -0.677 0.449 -1.242 0.354 RESID 162 (T): 0.229 -0.803 4.884 -1.207 0.284 0.187 RESID 163 (S): -0.293 -0.725 4.092 0.327 -1.461 -1.129 RESID 164 (R): -1.056 -0.019 0.185 1.253 2.207 -0.135 RESID 165 (M): 0.436 -0.380 1.199 0.831 3.159 0.157 RESID 166 (G): -1.986 ----- 4.374 0.995 ----- 0.360 RESID 167 (S): -2.788 -1.106 6.302 2.657 -0.741 0.287 RESID 168 (I): -3.116 0.468 3.711 0.252 1.032 -0.043 RESID 169 (R): -0.316 -0.083 3.045 -0.237 0.334 0.624 RESID 170 (R): -4.627 -0.495 -0.984 0.761 0.845 -0.138 RESID 171 (I): -4.538 0.048 2.391 0.057 -1.604 0.427 RESID 172 (T): -3.275 0.383 4.818 -1.112 1.273 -0.597 RESID 173 (D): -0.316 -0.247 1.600 0.466 -0.371 0.284 DATA CS_STAT_INFO N RMS: 6.326 ppm Count: 161 Average Difference: 0.803 +/- 6.294 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 183 Average Difference: 0.040 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 3.489 ppm Count: 160 Average Difference: -1.960 +/- 2.896 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 170 Average Difference: -0.311 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 154 Average Difference: -0.242 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 162 Average Difference: 0.020 +/- 0.638 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.345 9.437 RESID 2 (G): CA 43.547 43.547 44.684 -1.137 RESID 3 (K): N 120.153 120.153 120.080 0.073 RESID 3 (K): HA 5.015 5.015 4.337 0.678 RESID 3 (K): C 179.140 179.140 174.439 4.701 RESID 3 (K): CA 57.310 57.310 55.651 1.659 RESID 3 (K): CB 35.698 35.698 36.548 -0.850 RESID 3 (K): H 8.398 8.398 7.982 0.416 RESID 4 (I): N 129.769 129.769 122.010 7.759 RESID 4 (I): HA 4.606 4.606 4.469 0.137 RESID 4 (I): C 180.618 180.618 174.295 6.323 RESID 4 (I): CA 58.400 58.400 59.076 -0.676 RESID 4 (I): CB 41.019 41.019 38.884 2.135 RESID 4 (I): H 8.871 8.871 8.421 0.450 RESID 5 (I): N 125.103 125.103 127.076 -1.973 RESID 5 (I): HA 4.508 4.508 4.878 -0.370 RESID 5 (I): C 177.516 177.516 175.038 2.478 RESID 5 (I): CA 60.829 60.829 59.816 1.013 RESID 5 (I): CB 40.417 40.417 40.268 0.149 RESID 5 (I): H 8.788 8.788 8.479 0.309 RESID 6 (F): N 125.558 125.558 126.538 -0.980 RESID 6 (F): HA 4.623 4.623 4.840 -0.217 RESID 6 (F): C 176.512 176.512 174.691 1.821 RESID 6 (F): CA 57.219 57.219 56.867 0.352 RESID 6 (F): CB 41.483 41.483 40.280 1.203 RESID 6 (F): H 8.540 8.540 9.196 -0.656 RESID 7 (Y): N 120.647 120.647 122.593 -1.946 RESID 7 (Y): HA 5.171 5.171 4.992 0.179 RESID 7 (Y): C 173.898 173.898 175.771 -1.873 RESID 7 (Y): CA 57.446 57.446 57.319 0.127 RESID 7 (Y): CB 39.310 39.310 41.188 -1.878 RESID 7 (Y): H 8.889 8.889 9.391 -0.502 RESID 8 (E): N 122.007 122.007 122.477 -0.470 RESID 8 (E): HA 4.181 4.181 4.305 -0.124 RESID 8 (E): C 174.881 174.881 177.029 -2.148 RESID 8 (E): CA 60.066 60.066 57.615 2.451 RESID 8 (E): CB 32.052 32.052 30.390 1.662 RESID 8 (E): H 8.756 8.756 8.632 0.124 RESID 9 (D): N 114.203 114.203 119.543 -5.340 RESID 9 (D): HA 5.222 5.222 4.669 0.553 RESID 9 (D): CA 52.366 52.366 53.094 -0.728 RESID 9 (D): CB 43.436 43.436 42.652 0.784 RESID 9 (D): H 7.977 7.977 8.032 -0.055 RESID 11 (N): HA 3.119 3.119 4.315 -1.196 RESID 11 (N): CA 56.660 56.660 55.815 0.845 RESID 11 (N): CB 35.050 35.050 39.328 -4.278 RESID 13 (G): C 178.281 178.281 173.624 4.657 RESID 13 (G): CA 44.446 44.446 44.381 0.065 RESID 14 (G): N 105.348 105.348 107.038 -1.690 RESID 14 (G): C 176.463 176.463 173.961 2.502 RESID 14 (G): CA 45.111 45.111 45.116 -0.005 RESID 14 (G): H 8.261 8.261 8.173 0.088 RESID 15 (R): N 119.637 119.637 124.135 -4.498 RESID 15 (R): HA 4.211 4.211 4.402 -0.191 RESID 15 (R): C 176.574 176.574 175.589 0.985 RESID 15 (R): CA 57.332 57.332 56.650 0.682 RESID 15 (R): CB 31.412 31.412 30.622 0.790 RESID 15 (R): H 8.579 8.579 8.378 0.201 RESID 16 (Y): N 114.846 114.846 123.747 -8.901 RESID 16 (Y): HA 5.858 5.858 5.374 0.484 RESID 16 (Y): C 176.510 176.510 174.727 1.783 RESID 16 (Y): CA 54.613 54.613 54.733 -0.120 RESID 16 (Y): CB 42.418 42.418 40.522 1.896 RESID 16 (Y): H 7.617 7.617 8.014 -0.397 RESID 17 (H): N 118.443 118.443 121.050 -2.607 RESID 17 (H): HA 4.810 4.810 4.855 -0.045 RESID 17 (H): C 177.970 177.970 173.429 4.541 RESID 17 (H): CA 55.562 55.562 55.278 0.284 RESID 17 (H): CB 33.604 33.604 33.361 0.242 RESID 17 (H): H 8.785 8.785 8.709 0.076 RESID 18 (E): N 126.223 126.223 125.853 0.370 RESID 18 (E): HA 4.838 4.838 4.594 0.244 RESID 18 (E): C 176.504 176.504 174.938 1.566 RESID 18 (E): CA 55.099 55.099 55.062 0.037 RESID 18 (E): CB 32.122 32.122 29.679 2.443 RESID 18 (E): H 8.529 8.529 8.390 0.139 RESID 19 (C): N 121.383 121.383 123.914 -2.531 RESID 19 (C): HA 4.657 4.657 4.549 0.108 RESID 19 (C): C 178.018 178.018 174.183 3.835 RESID 19 (C): CA 58.777 58.777 58.396 0.381 RESID 19 (C): CB 29.812 29.812 31.107 -1.295 RESID 19 (C): H 9.163 9.163 9.022 0.141 RESID 20 (M): N 126.877 126.877 120.562 6.315 RESID 20 (M): HA 5.295 5.295 4.588 0.707 RESID 20 (M): C 176.776 176.776 175.020 1.756 RESID 20 (M): CA 55.260 55.260 55.963 -0.703 RESID 20 (M): CB 33.370 33.370 33.119 0.251 RESID 20 (M): H 8.995 8.995 8.779 0.216 RESID 21 (S): N 179.042 179.042 115.609 63.433 RESID 21 (S): HA 4.658 4.658 4.889 -0.231 RESID 21 (S): C 179.042 179.042 174.089 4.953 RESID 21 (S): CA 57.586 57.586 56.988 0.598 RESID 21 (S): CB 65.782 65.782 66.290 -0.508 RESID 21 (S): H 7.990 7.990 7.643 0.347 RESID 22 (D): N 117.203 117.203 119.734 -2.531 RESID 22 (D): HA 4.951 4.951 4.654 0.297 RESID 22 (D): C 173.564 173.564 175.804 -2.240 RESID 22 (D): CA 55.471 55.471 54.341 1.130 RESID 22 (D): CB 41.819 41.819 40.883 0.936 RESID 22 (D): H 8.317 8.317 8.536 -0.219 RESID 23 (C): N 121.308 121.308 121.185 0.123 RESID 23 (C): HA 4.791 4.791 4.773 0.018 RESID 23 (C): C 177.265 177.265 174.494 2.771 RESID 23 (C): CA 59.963 59.963 57.668 2.295 RESID 23 (C): CB 29.412 29.412 30.256 -0.845 RESID 23 (C): H 9.410 9.410 8.904 0.506 RESID 24 (A): N 131.693 131.693 128.985 2.708 RESID 24 (A): HA 3.522 3.522 3.818 -0.296 RESID 24 (A): C 175.455 175.455 175.738 -0.283 RESID 24 (A): CA 54.614 54.614 52.679 1.935 RESID 24 (A): CB 19.175 19.175 19.181 -0.006 RESID 24 (A): H 9.210 9.210 8.861 0.349 RESID 25 (D): N 113.873 113.873 117.024 -3.151 RESID 25 (D): HA 4.895 4.895 4.774 0.121 RESID 25 (D): C 174.970 174.970 175.081 -0.111 RESID 25 (D): CA 53.920 53.920 53.049 0.871 RESID 25 (D): CB 40.564 40.564 40.881 -0.317 RESID 25 (D): H 7.524 7.524 7.534 -0.010 RESID 26 (L): N 127.166 127.166 122.063 5.103 RESID 26 (L): HA 3.999 3.999 4.280 -0.281 RESID 26 (L): C 173.727 173.727 177.209 -3.482 RESID 26 (L): CA 56.151 56.151 54.907 1.244 RESID 26 (L): CB 42.359 42.359 42.447 -0.088 RESID 26 (L): H 8.495 8.495 8.952 -0.457 RESID 27 (H): N 118.732 118.732 119.665 -0.933 RESID 27 (H): HA 4.537 4.537 4.286 0.251 RESID 27 (H): C 175.667 175.667 175.547 0.120 RESID 27 (H): CA 57.793 57.793 59.240 -1.447 RESID 27 (H): CB 28.038 28.038 29.363 -1.325 RESID 27 (H): H 8.446 8.446 7.972 0.474 RESID 28 (S): N 112.598 112.598 113.283 -0.685 RESID 28 (S): HA 3.792 3.792 4.140 -0.348 RESID 28 (S): C 177.551 177.551 175.880 1.671 RESID 28 (S): CA 60.406 60.406 60.932 -0.526 RESID 28 (S): CB 62.814 62.814 62.970 -0.156 RESID 28 (S): H 7.237 7.237 8.157 -0.920 RESID 29 (Y): N 118.301 118.301 118.472 -0.171 RESID 29 (Y): HA 4.302 4.302 3.994 0.308 RESID 29 (Y): C 176.283 176.283 175.618 0.665 RESID 29 (Y): CA 58.668 58.668 60.889 -2.221 RESID 29 (Y): CB 39.471 39.471 38.895 0.576 RESID 29 (Y): H 7.224 7.224 7.716 -0.492 RESID 30 (F): N 112.713 112.713 111.195 1.518 RESID 30 (F): HA 4.682 4.682 4.704 -0.022 RESID 30 (F): C 177.785 177.785 174.340 3.445 RESID 30 (F): CA 55.924 55.924 56.254 -0.330 RESID 30 (F): CB 39.744 39.744 40.215 -0.471 RESID 30 (F): H 7.173 7.173 7.626 -0.453 RESID 31 (N): N 115.959 115.959 119.323 -3.364 RESID 31 (N): HA 4.710 4.710 4.462 0.248 RESID 31 (N): C 176.537 176.537 174.769 1.768 RESID 31 (N): CA 53.551 53.551 53.119 0.432 RESID 31 (N): CB 40.056 40.056 39.165 0.891 RESID 31 (N): H 8.918 8.918 8.639 0.279 RESID 32 (R): N 117.693 117.693 116.844 0.849 RESID 32 (R): HA 4.627 4.627 4.521 0.106 RESID 32 (R): C 178.177 178.177 173.293 4.884 RESID 32 (R): CA 55.156 55.156 55.778 -0.622 RESID 32 (R): CB 33.091 33.091 32.926 0.165 RESID 32 (R): H 7.893 7.893 7.938 -0.045 RESID 33 (C): N 119.494 119.494 122.631 -3.137 RESID 33 (C): HA 4.952 4.952 4.630 0.322 RESID 33 (C): C 176.223 176.223 173.664 2.559 RESID 33 (C): CA 58.307 58.307 57.619 0.688 RESID 33 (C): CB 28.751 28.751 30.420 -1.669 RESID 33 (C): H 8.161 8.161 8.622 -0.461 RESID 34 (H): N 126.786 126.786 123.543 3.243 RESID 34 (H): HA 5.022 5.022 4.578 0.444 RESID 34 (H): C 176.224 176.224 174.290 1.934 RESID 34 (H): CA 56.698 56.698 56.825 -0.127 RESID 34 (H): CB 33.309 33.309 31.539 1.770 RESID 34 (H): H 8.325 8.325 8.648 -0.323 RESID 35 (S): N 113.132 113.132 114.260 -1.128 RESID 35 (S): HA 5.264 5.264 5.285 -0.021 RESID 35 (S): C 179.093 179.093 172.765 6.328 RESID 35 (S): CA 59.951 59.951 58.475 1.476 RESID 35 (S): CB 65.754 65.754 66.291 -0.537 RESID 35 (S): H 8.489 8.489 8.120 0.369 RESID 36 (I): N 119.607 119.607 122.652 -3.045 RESID 36 (I): HA 5.369 5.369 4.651 0.718 RESID 36 (I): C 176.313 176.313 173.866 2.447 RESID 36 (I): CA 60.494 60.494 60.350 0.144 RESID 36 (I): CB 45.770 45.770 42.651 3.119 RESID 36 (I): H 8.579 8.579 8.926 -0.347 RESID 37 (R): N 126.328 126.328 125.543 0.785 RESID 37 (R): HA 4.959 4.959 4.885 0.074 RESID 37 (R): C 176.785 176.785 174.545 2.240 RESID 37 (R): CA 56.114 56.114 55.123 0.990 RESID 37 (R): CB 34.334 34.334 33.332 1.002 RESID 37 (R): H 9.342 9.342 8.885 0.457 RESID 38 (V): N 125.466 125.466 127.967 -2.501 RESID 38 (V): HA 4.324 4.324 4.374 -0.050 RESID 38 (V): C 175.196 175.196 175.667 -0.471 RESID 38 (V): CA 62.436 62.436 62.652 -0.216 RESID 38 (V): CB 31.674 31.674 31.942 -0.268 RESID 38 (V): H 9.122 9.122 8.798 0.324 RESID 39 (E): N 128.582 128.582 129.308 -0.726 RESID 39 (E): HA 4.084 4.084 4.122 -0.038 RESID 39 (E): C 175.200 175.200 176.097 -0.897 RESID 39 (E): CA 58.498 58.498 58.430 0.068 RESID 39 (E): CB 31.830 31.830 30.815 1.015 RESID 39 (E): H 8.258 8.258 8.567 -0.309 RESID 40 (S): N 108.412 108.412 109.584 -1.172 RESID 40 (S): HA 4.343 4.343 4.466 -0.123 RESID 40 (S): C 178.000 178.000 172.933 5.067 RESID 40 (S): CA 57.623 57.623 58.689 -1.066 RESID 40 (S): CB 64.539 64.539 64.185 0.354 RESID 40 (S): H 7.753 7.753 7.416 0.337 RESID 41 (G): N 109.451 109.451 111.851 -2.400 RESID 41 (G): C 179.855 179.855 172.766 7.089 RESID 41 (G): CA 44.884 44.884 44.686 0.198 RESID 41 (G): H 8.714 8.714 8.362 0.352 RESID 42 (C): N 112.295 112.295 119.414 -7.119 RESID 42 (C): HA 4.934 4.934 4.938 -0.004 RESID 42 (C): C 178.663 178.663 173.211 5.452 RESID 42 (C): CA 56.877 56.877 57.785 -0.908 RESID 42 (C): CB 31.679 31.679 31.847 -0.168 RESID 42 (C): H 7.794 7.794 8.518 -0.725 RESID 43 (F): N 118.841 118.841 121.674 -2.833 RESID 43 (F): HA 5.124 5.124 4.622 0.502 RESID 43 (F): C 178.045 178.045 172.527 5.518 RESID 43 (F): CA 56.490 56.490 57.214 -0.723 RESID 43 (F): CB 44.957 44.957 43.911 1.046 RESID 43 (F): H 8.509 8.509 8.229 0.280 RESID 44 (M): N 119.494 119.494 125.145 -5.651 RESID 44 (M): HA 5.442 5.442 4.659 0.783 RESID 44 (M): C 174.336 174.336 173.806 0.530 RESID 44 (M): CA 52.992 52.992 52.995 -0.003 RESID 44 (M): CB 33.835 33.835 35.255 -1.419 RESID 44 (M): H 9.110 9.110 8.228 0.882 RESID 45 (V): N 117.666 117.666 123.289 -5.623 RESID 45 (V): HA 5.387 5.387 4.804 0.583 RESID 45 (V): C 177.844 177.844 173.751 4.093 RESID 45 (V): CA 59.633 59.633 59.317 0.316 RESID 45 (V): CB 34.280 34.280 33.613 0.667 RESID 45 (V): H 9.345 9.345 8.679 0.666 RESID 46 (Y): N 117.876 117.876 123.222 -5.346 RESID 46 (Y): HA 6.005 6.005 5.136 0.869 RESID 46 (Y): C 173.152 173.152 175.453 -2.301 RESID 46 (Y): CA 56.683 56.683 57.361 -0.678 RESID 46 (Y): CB 41.025 41.025 42.106 -1.081 RESID 46 (Y): H 8.145 8.145 9.417 -1.272 RESID 47 (D): N 119.783 119.783 122.457 -2.674 RESID 47 (D): HA 4.885 4.885 4.659 0.226 RESID 47 (D): C 176.040 176.040 175.713 0.327 RESID 47 (D): CA 53.826 53.826 55.038 -1.212 RESID 47 (D): CB 41.067 41.067 41.842 -0.775 RESID 47 (D): H 8.690 8.690 8.754 -0.064 RESID 48 (R): N 116.008 116.008 117.003 -0.995 RESID 48 (R): HA 4.738 4.738 4.681 0.057 RESID 48 (R): C 175.495 175.495 175.337 0.158 RESID 48 (R): CA 54.345 54.345 54.248 0.097 RESID 48 (R): CB 34.662 34.662 33.869 0.793 RESID 48 (R): H 7.627 7.627 8.025 -0.398 RESID 49 (T): N 110.526 110.526 114.555 -4.029 RESID 49 (T): HA 3.790 3.790 4.173 -0.383 RESID 49 (T): C 176.951 176.951 174.374 2.577 RESID 49 (T): CA 62.112 62.112 62.596 -0.484 RESID 49 (T): CB 70.189 70.189 69.037 1.152 RESID 49 (T): H 8.173 8.173 8.502 -0.329 RESID 50 (N): N 112.515 112.515 118.380 -5.865 RESID 50 (N): HA 3.249 3.249 3.432 -0.183 RESID 50 (N): C 178.172 178.172 173.245 4.927 RESID 50 (N): CA 54.377 54.377 53.711 0.666 RESID 50 (N): CB 36.907 36.907 36.995 -0.088 RESID 50 (N): H 9.654 9.654 8.075 1.579 RESID 51 (F): N 110.557 110.557 110.020 0.537 RESID 51 (F): HA 2.650 2.650 2.817 -0.167 RESID 51 (F): C 176.292 176.292 174.375 1.917 RESID 51 (F): CA 55.668 55.668 57.620 -1.952 RESID 51 (F): CB 35.932 35.932 35.148 0.784 RESID 51 (F): H 7.568 7.568 7.707 -0.139 RESID 52 (M): N 117.547 117.547 117.120 0.427 RESID 52 (M): HA 4.859 4.859 4.966 -0.107 RESID 52 (M): C 177.399 177.399 175.354 2.045 RESID 52 (M): CA 53.946 53.946 54.858 -0.912 RESID 52 (M): CB 35.335 35.335 36.942 -1.607 RESID 52 (M): H 6.355 6.355 7.637 -1.282 RESID 53 (G): N 103.445 103.445 106.753 -3.308 RESID 53 (G): C 175.327 175.327 174.427 0.900 RESID 53 (G): CA 44.583 44.583 44.725 -0.142 RESID 53 (G): H 8.256 8.256 8.639 -0.383 RESID 54 (R): N 124.195 124.195 123.251 0.944 RESID 54 (R): HA 4.162 4.162 4.083 0.079 RESID 54 (R): C 177.235 177.235 175.889 1.346 RESID 54 (R): CA 57.200 57.200 57.280 -0.080 RESID 54 (R): CB 31.215 31.215 30.266 0.949 RESID 54 (R): H 9.034 9.034 8.608 0.426 RESID 55 (Q): N 118.867 118.867 122.774 -3.907 RESID 55 (Q): HA 5.019 5.019 4.783 0.236 RESID 55 (Q): C 176.166 176.166 174.854 1.312 RESID 55 (Q): CA 53.114 53.114 54.379 -1.265 RESID 55 (Q): CB 31.471 31.471 30.418 1.054 RESID 55 (Q): H 7.657 7.657 8.385 -0.728 RESID 56 (Y): N 117.323 117.323 122.491 -5.168 RESID 56 (Y): HA 4.450 4.450 4.722 -0.272 RESID 56 (Y): C 177.276 177.276 174.052 3.224 RESID 56 (Y): CA 57.213 57.213 57.135 0.078 RESID 56 (Y): CB 41.560 41.560 42.185 -0.625 RESID 56 (Y): H 8.704 8.704 8.910 -0.206 RESID 57 (F): N 125.557 125.557 125.197 0.360 RESID 57 (F): HA 5.217 5.217 4.995 0.222 RESID 57 (F): C 176.412 176.412 174.281 2.131 RESID 57 (F): CA 58.371 58.371 57.136 1.235 RESID 57 (F): CB 40.989 40.989 40.032 0.957 RESID 57 (F): H 8.600 8.600 8.877 -0.277 RESID 58 (L): N 129.141 129.141 129.613 -0.472 RESID 58 (L): HA 4.355 4.355 4.649 -0.294 RESID 58 (L): C 177.356 177.356 175.072 2.284 RESID 58 (L): CA 53.850 53.850 53.468 0.382 RESID 58 (L): CB 44.886 44.886 43.580 1.306 RESID 58 (L): H 8.969 8.969 8.249 0.720 RESID 59 (R): N 118.569 118.569 121.910 -3.341 RESID 59 (R): HA 4.563 4.563 4.800 -0.237 RESID 59 (R): C 175.341 175.341 175.563 -0.222 RESID 59 (R): CA 53.734 53.734 53.565 0.169 RESID 59 (R): CB 32.396 32.396 32.658 -0.262 RESID 59 (R): H 7.107 7.107 8.132 -1.025 RESID 60 (R): N 121.635 121.635 122.462 -0.827 RESID 60 (R): HA 3.965 3.965 3.816 0.149 RESID 60 (R): C 175.525 175.525 175.680 -0.155 RESID 60 (R): CA 57.954 57.954 57.509 0.445 RESID 60 (R): CB 30.890 30.890 29.756 1.134 RESID 60 (R): H 8.258 8.258 8.011 0.247 RESID 61 (G): N 112.955 112.955 114.502 -1.547 RESID 61 (G): C 180.518 180.518 171.395 9.123 RESID 61 (G): CA 44.678 44.678 44.666 0.012 RESID 61 (G): H 8.706 8.706 8.071 0.635 RESID 62 (E): N 117.563 117.563 120.115 -2.552 RESID 62 (E): HA 4.549 4.549 4.529 0.020 RESID 62 (E): C 176.249 176.249 175.288 0.961 RESID 62 (E): CA 55.813 55.813 55.330 0.483 RESID 62 (E): CB 32.844 32.844 31.619 1.225 RESID 62 (E): H 8.161 8.161 8.328 -0.167 RESID 63 (Y): N 119.057 119.057 125.635 -6.578 RESID 63 (Y): HA 5.176 5.176 4.946 0.230 RESID 63 (Y): CA 55.273 55.273 56.029 -0.756 RESID 63 (Y): CB 38.048 38.048 39.021 -0.973 RESID 63 (Y): H 8.827 8.827 8.849 -0.022 RESID 64 (P): HA 3.684 3.684 4.035 -0.351 RESID 64 (P): CA 64.970 64.970 63.873 1.097 RESID 64 (P): CB 32.135 32.135 32.254 -0.119 RESID 65 (D): N 118.810 118.810 115.424 3.386 RESID 65 (D): HA 5.047 5.047 5.081 -0.034 RESID 65 (D): C 174.175 174.175 174.483 -0.308 RESID 65 (D): CA 53.574 53.574 53.402 0.172 RESID 65 (D): CB 39.805 39.805 43.233 -3.428 RESID 65 (D): H 8.600 8.600 7.461 1.139 RESID 66 (Y): N 119.662 119.662 118.717 0.945 RESID 66 (Y): HA 4.401 4.401 4.906 -0.505 RESID 66 (Y): C 175.431 175.431 174.136 1.295 RESID 66 (Y): CA 60.973 60.973 56.776 4.197 RESID 66 (Y): CB 38.024 38.024 38.904 -0.880 RESID 66 (Y): H 6.530 6.530 8.045 -1.515 RESID 67 (M): N 121.502 121.502 119.477 2.025 RESID 67 (M): HA 3.626 3.626 4.506 -0.880 RESID 67 (M): C 172.742 172.742 177.515 -4.773 RESID 67 (M): CA 59.998 59.998 55.938 4.060 RESID 67 (M): CB 32.064 32.064 34.029 -1.965 RESID 67 (M): H 8.299 8.299 7.800 0.499 RESID 68 (R): N 116.824 116.824 118.818 -1.994 RESID 68 (R): HA 4.155 4.155 4.429 -0.274 RESID 68 (R): C 171.982 171.982 176.746 -4.764 RESID 68 (R): CA 58.600 58.600 57.535 1.065 RESID 68 (R): CB 31.056 31.056 30.482 0.574 RESID 68 (R): H 6.919 6.919 8.314 -1.395 RESID 69 (T): N 111.292 111.292 114.254 -2.962 RESID 69 (T): HA 4.101 4.101 4.280 -0.179 RESID 69 (T): C 174.584 174.584 174.549 0.035 RESID 69 (T): CA 65.512 65.512 64.729 0.783 RESID 69 (T): CB 68.821 68.821 68.985 -0.164 RESID 69 (T): H 8.020 8.020 8.061 -0.041 RESID 70 (M): N 117.481 117.481 117.860 -0.379 RESID 70 (M): HA 4.496 4.496 4.661 -0.165 RESID 70 (M): C 175.015 175.015 176.755 -1.740 RESID 70 (M): CA 56.029 56.029 54.948 1.081 RESID 70 (M): CB 33.013 33.013 34.446 -1.433 RESID 70 (M): H 8.315 8.315 7.578 0.737 RESID 71 (G): N 108.537 108.537 108.889 -0.352 RESID 71 (G): C 176.534 176.534 173.253 3.281 RESID 71 (G): CA 47.209 47.209 45.383 1.827 RESID 71 (G): H 7.352 7.352 7.897 -0.545 RESID 72 (M): N 118.363 118.363 117.775 0.588 RESID 72 (M): HA 4.375 4.375 4.808 -0.433 RESID 72 (M): C 176.034 176.034 175.374 0.660 RESID 72 (M): CA 55.884 55.884 54.211 1.673 RESID 72 (M): CB 35.756 35.756 35.591 0.165 RESID 72 (M): H 7.888 7.888 7.494 0.394 RESID 73 (N): N 119.052 119.052 122.853 -3.801 RESID 73 (N): HA 4.721 4.721 4.902 -0.181 RESID 73 (N): C 177.307 177.307 174.319 2.988 RESID 73 (N): CA 53.866 53.866 52.574 1.292 RESID 73 (N): CB 39.872 39.872 37.407 2.466 RESID 73 (N): H 8.956 8.956 8.845 0.111 RESID 74 (D): N 118.536 118.536 116.488 2.048 RESID 74 (D): HA 4.876 4.876 4.611 0.265 RESID 74 (D): C 177.595 177.595 174.348 3.247 RESID 74 (D): CA 52.546 52.546 53.446 -0.900 RESID 74 (D): CB 44.043 44.043 41.041 3.002 RESID 74 (D): H 7.831 7.831 7.740 0.091 RESID 75 (C): N 116.378 116.378 116.766 -0.388 RESID 75 (C): HA 4.661 4.661 4.975 -0.314 RESID 75 (C): C 177.301 177.301 175.474 1.827 RESID 75 (C): CA 58.072 58.072 56.787 1.285 RESID 75 (C): CB 29.613 29.613 30.474 -0.861 RESID 75 (C): H 8.527 8.527 8.323 0.204 RESID 76 (V): N 116.516 116.516 119.222 -2.706 RESID 76 (V): HA 3.910 3.910 4.117 -0.207 RESID 76 (V): C 175.906 175.906 176.156 -0.250 RESID 76 (V): CA 63.823 63.823 63.871 -0.048 RESID 76 (V): CB 32.705 32.705 32.364 0.341 RESID 76 (V): H 7.296 7.296 8.504 -1.208 RESID 77 (R): N 120.435 120.435 122.848 -2.413 RESID 77 (R): HA 4.380 4.380 4.527 -0.147 RESID 77 (R): C 175.519 175.519 176.245 -0.726 RESID 77 (R): CA 55.408 55.408 55.431 -0.023 RESID 77 (R): CB 34.212 34.212 32.124 2.088 RESID 77 (R): H 8.923 8.923 8.732 0.191 RESID 78 (S): N 110.315 110.315 113.943 -3.628 RESID 78 (S): HA 4.533 4.533 5.402 -0.869 RESID 78 (S): C 177.603 177.603 172.480 5.123 RESID 78 (S): CA 59.512 59.512 57.257 2.255 RESID 78 (S): CB 65.883 65.883 65.911 -0.028 RESID 78 (S): H 8.100 8.100 8.170 -0.070 RESID 79 (C): N 112.901 112.901 116.993 -4.092 RESID 79 (C): HA 6.317 6.317 5.436 0.881 RESID 79 (C): C 179.601 179.601 172.428 7.173 RESID 79 (C): CA 56.479 56.479 57.834 -1.355 RESID 79 (C): CB 32.350 32.350 32.163 0.186 RESID 79 (C): H 9.438 9.438 9.266 0.172 RESID 80 (R): N 122.877 122.877 121.182 1.695 RESID 80 (R): HA 5.027 5.027 4.737 0.290 RESID 80 (R): C 176.888 176.888 173.813 3.075 RESID 80 (R): CA 54.686 54.686 54.481 0.205 RESID 80 (R): CB 34.686 34.686 34.163 0.523 RESID 80 (R): H 10.005 10.005 8.990 1.015 RESID 81 (M): N 125.699 125.699 121.170 4.529 RESID 81 (M): HA 3.494 3.494 4.575 -1.081 RESID 81 (M): C 176.369 176.369 174.853 1.516 RESID 81 (M): CA 55.587 55.587 55.433 0.154 RESID 81 (M): CB 34.241 34.241 34.611 -0.370 RESID 81 (M): H 9.198 9.198 8.427 0.771 RESID 82 (I): N 131.119 131.119 121.227 9.892 RESID 82 (I): HA 4.034 4.034 4.480 -0.446 RESID 82 (I): CA 58.850 58.850 58.378 0.472 RESID 82 (I): CB 38.193 38.193 38.350 -0.157 RESID 82 (I): H 7.744 7.744 8.288 -0.544 RESID 83 (P): HA 4.201 4.201 4.397 -0.197 RESID 83 (P): C 176.434 176.434 176.648 -0.214 RESID 83 (P): CA 62.426 62.426 61.942 0.484 RESID 83 (P): CB 32.394 32.394 32.033 0.361 RESID 84 (L): N 120.509 120.509 122.277 -1.768 RESID 84 (L): HA 4.240 4.240 4.339 -0.099 RESID 84 (L): C 174.899 174.899 176.202 -1.303 RESID 84 (L): CA 54.527 54.527 54.514 0.013 RESID 84 (L): CB 41.560 41.560 39.720 1.840 RESID 84 (L): H 7.873 7.873 8.439 -0.566 RESID 85 (H): N 125.245 125.245 120.322 4.923 RESID 85 (H): HA 4.584 4.584 4.788 -0.204 RESID 85 (H): CA 56.167 56.167 55.362 0.805 RESID 85 (H): CB 32.644 32.644 29.344 3.300 RESID 85 (H): H 8.600 8.600 8.419 0.181 RESID 86 (H): HA 4.761 4.761 4.753 0.008 RESID 86 (H): C 177.250 177.250 174.322 2.928 RESID 86 (H): CA 54.709 54.709 54.536 0.173 RESID 86 (H): CB 29.670 29.670 30.800 -1.130 RESID 86 (H): H 8.500 8.500 8.750 -0.250 RESID 87 (G): N 107.909 107.909 110.900 -2.991 RESID 87 (G): C 178.627 178.627 173.960 4.667 RESID 87 (G): CA 44.861 44.861 45.185 -0.325 RESID 87 (G): H 6.662 6.662 8.651 -1.989 RESID 88 (S): N 116.742 116.742 115.261 1.481 RESID 88 (S): HA 4.528 4.528 4.754 -0.226 RESID 88 (S): C 178.527 178.527 172.834 5.693 RESID 88 (S): CA 58.279 58.279 57.728 0.551 RESID 88 (S): CB 64.360 64.360 66.388 -2.028 RESID 88 (S): H 8.235 8.235 7.865 0.370 RESID 89 (F): N 119.985 119.985 121.316 -1.331 RESID 89 (F): HA 4.568 4.568 4.885 -0.317 RESID 89 (F): C 176.551 176.551 175.338 1.213 RESID 89 (F): CA 56.735 56.735 57.668 -0.933 RESID 89 (F): CB 41.321 41.321 41.095 0.226 RESID 89 (F): H 8.478 8.478 8.796 -0.318 RESID 90 (K): N 122.179 122.179 128.236 -6.057 RESID 90 (K): HA 5.156 5.156 4.617 0.539 RESID 90 (K): C 177.501 177.501 173.872 3.629 RESID 90 (K): CA 57.812 57.812 56.121 1.691 RESID 90 (K): CB 35.701 35.701 35.853 -0.152 RESID 90 (K): H 9.130 9.130 8.792 0.338 RESID 91 (M): N 127.037 127.037 126.461 0.576 RESID 91 (M): HA 4.835 4.835 4.696 0.139 RESID 91 (M): C 179.276 179.276 174.204 5.072 RESID 91 (M): CA 54.527 54.527 53.600 0.927 RESID 91 (M): CB 36.920 36.920 35.511 1.409 RESID 91 (M): H 9.202 9.202 9.100 0.102 RESID 92 (R): N 121.520 121.520 126.797 -5.277 RESID 92 (R): HA 4.868 4.868 4.557 0.311 RESID 92 (R): C 177.432 177.432 174.944 2.488 RESID 92 (R): CA 54.998 54.998 55.234 -0.236 RESID 92 (R): CB 34.485 34.485 31.094 3.391 RESID 92 (R): H 8.776 8.776 8.988 -0.212 RESID 93 (L): N 124.749 124.749 125.246 -0.497 RESID 93 (L): HA 4.275 4.275 4.461 -0.186 RESID 93 (L): C 176.662 176.662 175.046 1.616 RESID 93 (L): CA 53.696 53.696 53.882 -0.186 RESID 93 (L): CB 44.890 44.890 44.515 0.375 RESID 93 (L): H 8.841 8.841 8.579 0.262 RESID 94 (Y): N 116.673 116.673 120.256 -3.583 RESID 94 (Y): HA 5.424 5.424 5.029 0.395 RESID 94 (Y): C 175.232 175.232 175.589 -0.357 RESID 94 (Y): CA 57.061 57.061 56.996 0.065 RESID 94 (Y): CB 40.363 40.363 41.899 -1.536 RESID 94 (Y): H 8.161 8.161 8.976 -0.815 RESID 95 (E): N 121.556 121.556 123.395 -1.839 RESID 95 (E): HA 4.034 4.034 4.122 -0.088 RESID 95 (E): C 174.587 174.587 176.249 -1.662 RESID 95 (E): CA 58.960 58.960 58.315 0.645 RESID 95 (E): CB 33.524 33.524 30.157 3.367 RESID 95 (E): H 8.537 8.537 8.482 0.055 RESID 96 (H): N 113.214 113.214 116.570 -3.356 RESID 96 (H): HA 5.306 5.306 5.130 0.176 RESID 96 (H): C 175.830 175.830 175.438 0.392 RESID 96 (H): CA 53.146 53.146 53.836 -0.690 RESID 96 (H): CB 33.364 33.364 32.353 1.011 RESID 96 (H): H 8.154 8.154 7.762 0.392 RESID 97 (S): N 115.997 115.997 115.897 0.100 RESID 97 (S): HA 4.196 4.196 4.695 -0.499 RESID 97 (S): C 177.588 177.588 175.066 2.522 RESID 97 (S): CA 59.180 59.180 59.644 -0.464 RESID 97 (S): CB 63.740 63.740 64.006 -0.266 RESID 97 (S): H 8.728 8.728 8.724 0.004 RESID 98 (D): N 116.560 116.560 120.539 -3.979 RESID 98 (D): HA 3.965 3.965 4.162 -0.197 RESID 98 (D): C 176.991 176.991 176.106 0.885 RESID 98 (D): CA 56.873 56.873 56.779 0.094 RESID 98 (D): CB 39.514 39.514 39.662 -0.148 RESID 98 (D): H 9.714 9.714 8.762 0.952 RESID 99 (M): N 112.109 112.109 120.738 -8.629 RESID 99 (M): HA 2.689 2.689 4.076 -1.387 RESID 99 (M): C 176.133 176.133 174.182 1.951 RESID 99 (M): CA 56.596 56.596 54.803 1.794 RESID 99 (M): CB 27.203 27.203 33.727 -6.524 RESID 99 (M): H 8.425 8.425 8.046 0.379 RESID 100 (G): N 104.572 104.572 107.152 -2.580 RESID 100 (G): C 177.855 177.855 174.090 3.765 RESID 100 (G): CA 44.345 44.345 44.066 0.279 RESID 100 (G): H 6.670 6.670 7.518 -0.848 RESID 101 (G): N 105.792 105.792 107.948 -2.156 RESID 101 (G): C 177.525 177.525 173.764 3.761 RESID 101 (G): CA 45.106 45.106 44.511 0.595 RESID 101 (G): H 8.446 8.446 8.235 0.211 RESID 102 (R): N 121.688 121.688 122.772 -1.084 RESID 102 (R): HA 3.998 3.998 4.479 -0.481 RESID 102 (R): C 177.803 177.803 175.767 2.036 RESID 102 (R): CA 58.368 58.368 54.769 3.599 RESID 102 (R): CB 31.684 31.684 31.700 -0.016 RESID 102 (R): H 8.785 8.785 8.126 0.659 RESID 103 (M): N 122.371 122.371 122.153 0.218 RESID 103 (M): HA 4.754 4.754 4.756 -0.002 RESID 103 (M): C 175.490 175.490 175.253 0.237 RESID 103 (M): CA 53.993 53.993 53.997 -0.004 RESID 103 (M): CB 34.860 34.860 32.796 2.064 RESID 103 (M): H 7.905 7.905 8.370 -0.465 RESID 104 (M): N 127.629 127.629 122.419 5.210 RESID 104 (M): HA 4.318 4.318 4.596 -0.278 RESID 104 (M): C 177.870 177.870 175.324 2.546 RESID 104 (M): CA 54.080 54.080 53.163 0.916 RESID 104 (M): CB 35.315 35.315 32.816 2.499 RESID 104 (M): H 8.796 8.796 8.039 0.757 RESID 105 (E): N 123.753 123.753 122.677 1.076 RESID 105 (E): HA 4.846 4.846 4.669 0.177 RESID 105 (E): C 176.871 176.871 175.167 1.704 RESID 105 (E): CA 55.688 55.688 55.731 -0.043 RESID 105 (E): CB 33.515 33.515 30.642 2.873 RESID 105 (E): H 8.467 8.467 8.767 -0.300 RESID 106 (L): N 125.076 125.076 126.381 -1.305 RESID 106 (L): HA 4.888 4.888 4.923 -0.035 RESID 106 (L): C 175.666 175.666 175.171 0.495 RESID 106 (L): CA 54.900 54.900 54.185 0.715 RESID 106 (L): CB 46.797 46.797 45.248 1.549 RESID 106 (L): H 8.933 8.933 8.488 0.445 RESID 107 (M): N 120.889 120.889 120.978 -0.089 RESID 107 (M): HA 5.152 5.152 5.101 0.051 RESID 107 (M): C 177.873 177.873 174.969 2.904 RESID 107 (M): CA 55.430 55.430 55.527 -0.097 RESID 107 (M): CB 35.107 35.107 33.457 1.650 RESID 107 (M): H 9.099 9.099 8.865 0.234 RESID 108 (D): N 120.261 120.261 119.186 1.075 RESID 108 (D): HA 4.449 4.449 4.895 -0.446 RESID 108 (D): C 178.998 178.998 174.163 4.835 RESID 108 (D): CA 51.953 51.953 52.504 -0.551 RESID 108 (D): CB 43.335 43.335 42.456 0.879 RESID 108 (D): H 7.874 7.874 8.063 -0.189 RESID 109 (D): N 115.191 115.191 118.414 -3.223 RESID 109 (D): HA 4.838 4.838 4.684 0.154 RESID 109 (D): C 174.768 174.768 176.090 -1.322 RESID 109 (D): CA 55.106 55.106 53.652 1.454 RESID 109 (D): CB 41.058 41.058 41.331 -0.273 RESID 109 (D): H 8.065 8.065 8.417 -0.352 RESID 110 (C): N 120.716 120.716 121.895 -1.179 RESID 110 (C): HA 5.139 5.139 4.924 0.215 RESID 110 (C): CA 55.817 55.817 55.674 0.143 RESID 110 (C): CB 29.730 29.730 27.306 2.424 RESID 110 (C): H 9.583 9.583 8.488 1.095 RESID 111 (P): HA 3.971 3.971 3.961 0.010 RESID 111 (P): CA 64.144 64.144 63.905 0.239 RESID 111 (P): CB 31.909 31.909 32.170 -0.262 RESID 112 (N): N 116.300 116.300 115.681 0.619 RESID 112 (N): HA 4.775 4.775 4.914 -0.139 RESID 112 (N): C 175.948 175.948 175.157 0.791 RESID 112 (N): CA 54.121 54.121 52.601 1.520 RESID 112 (N): CB 38.709 38.709 39.979 -1.270 RESID 112 (N): H 7.385 7.385 7.765 -0.380 RESID 113 (L): N 129.895 129.895 124.118 5.777 RESID 113 (L): HA 4.157 4.157 4.089 0.068 RESID 113 (L): C 173.709 173.709 178.014 -4.305 RESID 113 (L): CA 58.889 58.889 58.417 0.472 RESID 113 (L): CB 42.451 42.451 42.338 0.113 RESID 113 (L): H 8.154 8.154 8.459 -0.305 RESID 114 (M): N 120.939 120.939 117.645 3.294 RESID 114 (M): HA 4.204 4.204 4.139 0.065 RESID 114 (M): C 171.942 171.942 177.941 -5.999 RESID 114 (M): CA 58.354 58.354 58.356 -0.002 RESID 114 (M): CB 31.118 31.118 31.568 -0.450 RESID 114 (M): H 8.421 8.421 8.237 0.184 RESID 115 (D): N 119.204 119.204 117.281 1.923 RESID 115 (D): HA 4.273 4.273 4.562 -0.289 RESID 115 (D): C 174.228 174.228 177.670 -3.442 RESID 115 (D): CA 56.737 56.737 56.074 0.663 RESID 115 (D): CB 40.621 40.621 40.470 0.151 RESID 115 (D): H 7.695 7.695 7.733 -0.038 RESID 116 (R): N 116.937 116.937 118.857 -1.920 RESID 116 (R): HA 4.058 4.058 4.083 -0.025 RESID 116 (R): C 174.084 174.084 177.496 -3.412 RESID 116 (R): CA 57.839 57.839 58.580 -0.741 RESID 116 (R): CB 32.099 32.099 30.945 1.154 RESID 116 (R): H 7.118 7.118 7.338 -0.220 RESID 117 (F): N 113.914 113.914 114.817 -0.903 RESID 117 (F): HA 5.125 5.125 4.656 0.469 RESID 117 (F): C 175.681 175.681 174.573 1.108 RESID 117 (F): CA 57.040 57.040 57.492 -0.452 RESID 117 (F): CB 41.881 41.881 40.084 1.797 RESID 117 (F): H 8.641 8.641 7.865 0.776 RESID 118 (N): N 117.137 117.137 115.091 2.046 RESID 118 (N): HA 4.846 4.846 4.667 0.179 RESID 118 (N): C 177.553 177.553 174.437 3.116 RESID 118 (N): CA 55.038 55.038 53.963 1.075 RESID 118 (N): CB 38.049 38.049 36.847 1.202 RESID 118 (N): H 8.478 8.478 7.964 0.514 RESID 119 (M): N 114.316 114.316 114.140 0.176 RESID 119 (M): HA 4.386 4.386 4.741 -0.355 RESID 119 (M): C 178.321 178.321 173.650 4.671 RESID 119 (M): CA 55.950 55.950 54.813 1.137 RESID 119 (M): CB 37.233 37.233 35.541 1.692 RESID 119 (M): H 7.286 7.286 7.482 -0.196 RESID 120 (S): N 111.310 111.310 115.351 -4.041 RESID 120 (S): HA 4.682 4.682 4.998 -0.316 RESID 120 (S): C 179.047 179.047 172.531 6.516 RESID 120 (S): CA 57.435 57.435 57.809 -0.374 RESID 120 (S): CB 65.594 65.594 64.894 0.700 RESID 120 (S): H 8.361 8.361 8.502 -0.141 RESID 121 (D): N 120.422 120.422 120.723 -0.301 RESID 121 (D): HA 5.082 5.082 5.369 -0.287 RESID 121 (D): C 177.532 177.532 174.865 2.667 RESID 121 (D): CA 53.630 53.630 52.680 0.950 RESID 121 (D): CB 43.513 43.513 41.065 2.448 RESID 121 (D): H 6.829 6.829 7.293 -0.464 RESID 122 (F): N 120.611 120.611 120.595 0.016 RESID 122 (F): HA 4.695 4.695 4.522 0.173 RESID 122 (F): C 177.316 177.316 175.076 2.240 RESID 122 (F): CA 57.660 57.660 55.709 1.951 RESID 122 (F): CB 40.871 40.871 40.367 0.504 RESID 122 (F): H 8.376 8.376 8.173 0.203 RESID 123 (H): N 116.193 116.193 118.589 -2.396 RESID 123 (H): HA 4.765 4.765 5.020 -0.255 RESID 123 (H): C 176.431 176.431 174.939 1.492 RESID 123 (H): CA 57.604 57.604 56.319 1.285 RESID 123 (H): CB 33.280 33.280 32.010 1.270 RESID 123 (H): H 7.577 7.577 8.349 -0.772 RESID 124 (S): N 107.332 107.332 113.363 -6.031 RESID 124 (S): HA 4.698 4.698 5.240 -0.542 RESID 124 (S): C 178.179 178.179 172.429 5.750 RESID 124 (S): CA 59.556 59.556 57.556 2.000 RESID 124 (S): CB 65.667 65.667 65.304 0.363 RESID 124 (S): H 8.256 8.256 8.361 -0.105 RESID 125 (C): N 113.874 113.874 122.549 -8.675 RESID 125 (C): HA 5.551 5.551 5.484 0.068 RESID 125 (C): C 179.655 179.655 172.434 7.221 RESID 125 (C): CA 57.871 57.871 57.864 0.007 RESID 125 (C): CB 30.586 30.586 30.593 -0.007 RESID 125 (C): H 9.561 9.561 8.876 0.685 RESID 126 (H): N 124.829 124.829 121.843 2.986 RESID 126 (H): HA 5.481 5.481 5.162 0.319 RESID 126 (H): C 176.575 176.575 173.076 3.499 RESID 126 (H): CA 53.307 53.307 55.315 -2.008 RESID 126 (H): CB 35.123 35.123 33.950 1.173 RESID 126 (H): H 9.858 9.858 8.983 0.875 RESID 127 (V): N 128.620 128.620 124.994 3.626 RESID 127 (V): HA 3.874 3.874 4.201 -0.327 RESID 127 (V): C 176.660 176.660 174.672 1.988 RESID 127 (V): CA 63.485 63.485 61.503 1.982 RESID 127 (V): CB 30.999 30.999 32.984 -1.985 RESID 127 (V): H 9.408 9.408 7.980 1.428 RESID 128 (M): N 129.466 129.466 126.727 2.739 RESID 128 (M): HA 3.930 3.930 4.607 -0.677 RESID 128 (M): C 176.093 176.093 175.716 0.377 RESID 128 (M): CA 58.109 58.109 57.644 0.465 RESID 128 (M): CB 34.019 34.019 33.801 0.218 RESID 128 (M): H 7.906 7.906 8.599 -0.693 RESID 129 (D): N 116.435 116.435 115.510 0.925 RESID 129 (D): HA 4.832 4.832 4.583 0.249 RESID 129 (D): C 174.959 174.959 174.683 0.276 RESID 129 (D): CA 54.180 54.180 54.095 0.085 RESID 129 (D): CB 45.131 45.131 42.587 2.544 RESID 129 (D): H 8.349 8.349 7.509 0.840 RESID 130 (G): N 113.062 113.062 108.145 4.917 RESID 130 (G): C 183.642 183.642 172.295 11.347 RESID 130 (G): CA 44.472 44.472 45.265 -0.793 RESID 130 (G): H 8.479 8.479 8.298 0.181 RESID 131 (H): N 114.389 114.389 119.039 -4.650 RESID 131 (H): HA 5.002 5.002 4.776 0.226 RESID 131 (H): C 176.470 176.470 173.389 3.081 RESID 131 (H): CA 56.318 56.318 55.350 0.968 RESID 131 (H): CB 34.035 34.035 32.759 1.276 RESID 131 (H): H 6.228 6.228 7.560 -1.332 RESID 132 (W): N 122.333 122.333 120.435 1.898 RESID 132 (W): HA 5.135 5.135 4.959 0.176 RESID 132 (W): C 177.557 177.557 174.454 3.103 RESID 132 (W): CA 56.896 56.896 56.121 0.775 RESID 132 (W): CB 33.795 33.795 32.769 1.026 RESID 132 (W): H 8.838 8.838 8.789 0.049 RESID 133 (L): N 121.883 121.883 121.883 0.000 RESID 133 (L): HA 5.122 5.122 5.309 -0.187 RESID 133 (L): C 176.457 176.457 175.980 0.477 RESID 133 (L): CA 53.536 53.536 54.057 -0.521 RESID 133 (L): CB 46.570 46.570 44.098 2.472 RESID 133 (L): H 9.403 9.403 9.188 0.215 RESID 134 (V): N 123.013 123.013 121.694 1.319 RESID 134 (V): HA 4.559 4.559 4.440 0.119 RESID 134 (V): C 177.780 177.780 174.454 3.326 RESID 134 (V): CA 60.949 60.949 61.333 -0.384 RESID 134 (V): CB 34.089 34.089 34.771 -0.682 RESID 134 (V): H 8.948 8.948 9.097 -0.149 RESID 135 (Y): N 122.405 122.405 125.133 -2.728 RESID 135 (Y): HA 5.540 5.540 4.713 0.827 RESID 135 (Y): C 172.456 172.456 175.730 -3.274 RESID 135 (Y): CA 55.997 55.997 56.910 -0.913 RESID 135 (Y): CB 39.745 39.745 40.613 -0.868 RESID 135 (Y): H 9.068 9.068 9.493 -0.425 RESID 136 (E): N 121.335 121.335 124.232 -2.897 RESID 136 (E): HA 4.103 4.103 4.355 -0.252 RESID 136 (E): C 176.022 176.022 176.805 -0.783 RESID 136 (E): CA 59.896 59.896 58.938 0.958 RESID 136 (E): CB 32.927 32.927 30.456 2.471 RESID 136 (E): H 9.360 9.360 8.308 1.052 RESID 137 (Q): N 111.530 111.530 116.073 -4.543 RESID 137 (Q): HA 4.967 4.967 4.845 0.122 RESID 137 (Q): CA 52.833 52.833 52.720 0.113 RESID 137 (Q): CB 29.142 29.142 30.631 -1.490 RESID 137 (Q): H 7.808 7.808 8.056 -0.248 RESID 138 (P): HA 4.142 4.142 4.183 -0.041 RESID 138 (P): C 176.607 176.607 176.997 -0.390 RESID 138 (P): CA 62.461 62.461 63.348 -0.887 RESID 138 (P): CB 33.193 33.193 32.603 0.590 RESID 139 (N): N 113.240 113.240 117.680 -4.440 RESID 139 (N): HA 3.356 3.356 3.877 -0.521 RESID 139 (N): C 177.996 177.996 173.943 4.053 RESID 139 (N): CA 54.247 54.247 54.044 0.203 RESID 139 (N): CB 36.635 36.635 37.767 -1.132 RESID 139 (N): H 9.683 9.683 7.985 1.698 RESID 140 (Y): N 113.289 113.289 109.737 3.552 RESID 140 (Y): HA 2.760 2.760 3.087 -0.327 RESID 140 (Y): C 176.488 176.488 174.124 2.364 RESID 140 (Y): CA 55.296 55.296 58.696 -3.400 RESID 140 (Y): CB 33.960 33.960 34.439 -0.479 RESID 140 (Y): H 8.000 8.000 7.750 0.250 RESID 141 (T): N 108.766 108.766 113.375 -4.609 RESID 141 (T): HA 4.697 4.697 4.668 0.029 RESID 141 (T): C 178.578 178.578 173.690 4.888 RESID 141 (T): CA 60.128 60.128 61.284 -1.156 RESID 141 (T): CB 72.848 72.848 72.151 0.697 RESID 141 (T): H 6.280 6.280 7.643 -1.363 RESID 142 (G): N 106.121 106.121 108.597 -2.476 RESID 142 (G): C 177.117 177.117 173.310 3.807 RESID 142 (G): CA 44.167 44.167 44.656 -0.489 RESID 142 (G): H 8.285 8.285 8.335 -0.050 RESID 143 (R): N 120.212 120.212 120.391 -0.179 RESID 143 (R): HA 3.936 3.936 3.968 -0.032 RESID 143 (R): C 177.580 177.580 176.250 1.330 RESID 143 (R): CA 58.120 58.120 55.794 2.326 RESID 143 (R): CB 31.156 31.156 28.992 2.164 RESID 143 (R): H 8.583 8.583 8.316 0.267 RESID 144 (Q): N 119.516 119.516 120.636 -1.120 RESID 144 (Q): HA 4.891 4.891 4.688 0.203 RESID 144 (Q): C 176.985 176.985 174.254 2.731 RESID 144 (Q): CA 53.322 53.322 54.248 -0.926 RESID 144 (Q): CB 32.645 32.645 30.171 2.474 RESID 144 (Q): H 7.552 7.552 7.719 -0.167 RESID 145 (F): N 114.745 114.745 118.126 -3.381 RESID 145 (F): HA 4.657 4.657 4.842 -0.185 RESID 145 (F): C 176.969 176.969 174.496 2.473 RESID 145 (F): CA 55.906 55.906 55.829 0.077 RESID 145 (F): CB 42.267 42.267 43.032 -0.765 RESID 145 (F): H 8.696 8.696 8.522 0.174 RESID 146 (Y): N 124.271 124.271 124.875 -0.604 RESID 146 (Y): HA 5.274 5.274 5.110 0.164 RESID 146 (Y): C 176.212 176.212 174.397 1.815 RESID 146 (Y): CA 55.740 55.740 57.126 -1.386 RESID 146 (Y): CB 38.234 38.234 39.328 -1.094 RESID 146 (Y): H 8.915 8.915 8.593 0.322 RESID 147 (L): N 103.207 103.207 129.211 -26.004 RESID 147 (L): HA 4.391 4.391 4.598 -0.207 RESID 147 (L): C 178.198 178.198 175.637 2.561 RESID 147 (L): CA 54.969 54.969 54.080 0.889 RESID 147 (L): CB 44.145 44.145 42.493 1.652 RESID 147 (L): H 9.229 9.229 8.897 0.332 RESID 148 (R): N 120.815 120.815 124.257 -3.442 RESID 148 (R): HA 4.579 4.579 4.967 -0.388 RESID 148 (R): CA 52.994 52.994 52.808 0.186 RESID 148 (R): CB 29.256 29.256 29.623 -0.367 RESID 148 (R): H 6.955 6.955 9.149 -2.194 RESID 149 (P): HA 4.186 4.186 4.115 0.071 RESID 149 (P): C 175.154 175.154 176.695 -1.541 RESID 149 (P): CA 64.855 64.855 63.386 1.469 RESID 149 (P): CB 31.637 31.637 32.013 -0.376 RESID 150 (G): N 111.695 111.695 106.196 5.499 RESID 150 (G): C 179.740 179.740 171.611 8.129 RESID 150 (G): CA 44.613 44.613 44.273 0.340 RESID 150 (G): H 8.965 8.965 7.471 1.494 RESID 151 (E): N 118.822 118.822 120.021 -1.199 RESID 151 (E): HA 4.323 4.323 4.762 -0.439 RESID 151 (E): C 176.078 176.078 174.790 1.288 RESID 151 (E): CA 56.553 56.553 55.321 1.232 RESID 151 (E): CB 31.878 31.878 32.104 -0.226 RESID 151 (E): H 8.403 8.403 8.185 0.218 RESID 152 (Y): N 123.055 123.055 121.395 1.660 RESID 152 (Y): HA 4.740 4.740 4.965 -0.225 RESID 152 (Y): C 176.413 176.413 176.556 -0.143 RESID 152 (Y): CA 56.970 56.970 57.267 -0.297 RESID 152 (Y): CB 38.774 38.774 41.345 -2.571 RESID 152 (Y): H 8.859 8.859 9.264 -0.405 RESID 153 (R): N 124.271 124.271 117.179 7.092 RESID 153 (R): HA 4.016 4.016 4.628 -0.612 RESID 153 (R): C 176.727 176.727 175.570 1.157 RESID 153 (R): CA 60.204 60.204 55.585 4.619 RESID 153 (R): CB 30.340 30.340 32.192 -1.852 RESID 153 (R): H 8.882 8.882 9.163 -0.281 RESID 154 (S): N 111.500 111.500 113.381 -1.881 RESID 154 (S): HA 5.194 5.194 4.612 0.582 RESID 154 (S): C 176.379 176.379 173.273 3.106 RESID 154 (S): CA 56.894 56.894 56.255 0.639 RESID 154 (S): CB 66.352 66.352 65.638 0.714 RESID 154 (S): H 8.070 8.070 7.950 0.120 RESID 155 (Y): N 119.386 119.386 120.495 -1.109 RESID 155 (Y): HA 1.163 1.163 3.192 -2.029 RESID 155 (Y): C 174.639 174.639 176.205 -1.566 RESID 155 (Y): CA 57.369 57.369 59.630 -2.261 RESID 155 (Y): CB 38.399 38.399 37.508 0.891 RESID 155 (Y): H 7.638 7.638 7.373 0.265 RESID 156 (N): N 119.038 119.038 115.429 3.609 RESID 156 (N): HA 4.120 4.120 4.395 -0.275 RESID 156 (N): C 172.889 172.889 175.276 -2.387 RESID 156 (N): CA 55.596 55.596 53.551 2.045 RESID 156 (N): CB 38.621 38.621 37.865 0.756 RESID 156 (N): H 6.819 6.819 7.718 -0.899 RESID 157 (D): N 118.338 118.338 121.653 -3.315 RESID 157 (D): HA 4.581 4.581 4.440 0.141 RESID 157 (D): C 173.908 173.908 176.921 -3.013 RESID 157 (D): CA 57.382 57.382 57.210 0.172 RESID 157 (D): CB 41.627 41.627 41.385 0.242 RESID 157 (D): H 7.791 7.791 7.765 0.026 RESID 158 (W): N 114.610 114.610 118.301 -3.691 RESID 158 (W): HA 5.334 5.334 4.904 0.430 RESID 158 (W): C 175.711 175.711 176.534 -0.823 RESID 158 (W): CA 57.069 57.069 56.604 0.465 RESID 158 (W): CB 28.119 28.119 28.956 -0.838 RESID 158 (W): H 7.000 7.000 6.785 0.215 RESID 159 (G): N 108.647 108.647 108.192 0.455 RESID 159 (G): C 175.991 175.991 174.363 1.628 RESID 159 (G): CA 45.732 45.732 45.331 0.401 RESID 159 (G): H 7.588 7.588 7.826 -0.238 RESID 160 (G): N 107.348 107.348 106.404 0.944 RESID 160 (G): C 178.604 178.604 172.937 5.667 RESID 160 (G): CA 45.356 45.356 43.879 1.478 RESID 160 (G): H 7.326 7.326 7.752 -0.426 RESID 161 (V): N 118.047 118.047 116.066 1.981 RESID 161 (V): HA 4.252 4.252 4.148 0.104 RESID 161 (V): C 175.118 175.118 175.837 -0.719 RESID 161 (V): CA 63.303 63.303 63.347 -0.044 RESID 161 (V): CB 32.835 32.835 33.962 -1.127 RESID 161 (V): H 8.697 8.697 8.544 0.153 RESID 162 (T): N 111.630 111.630 110.428 1.202 RESID 162 (T): HA 3.659 3.659 4.456 -0.797 RESID 162 (T): C 179.191 179.191 174.500 4.691 RESID 162 (T): CA 59.431 59.431 60.441 -1.010 RESID 162 (T): CB 71.935 71.935 71.266 0.669 RESID 162 (T): H 7.864 7.864 7.544 0.320 RESID 163 (S): N 112.275 112.275 113.284 -1.009 RESID 163 (S): HA 4.018 4.018 4.894 -0.876 RESID 163 (S): C 178.307 178.307 174.425 3.882 RESID 163 (S): CA 57.968 57.968 58.041 -0.073 RESID 163 (S): CB 63.093 63.093 64.870 -1.777 RESID 163 (S): H 7.502 7.502 8.690 -1.188 RESID 164 (R): N 122.770 122.770 124.256 -1.486 RESID 164 (R): HA 4.425 4.425 4.698 -0.273 RESID 164 (R): C 175.003 175.003 175.172 -0.169 RESID 164 (R): CA 57.137 57.137 56.694 0.443 RESID 164 (R): CB 30.453 30.453 28.795 1.658 RESID 164 (R): H 7.578 7.578 7.620 -0.042 RESID 165 (M): N 122.454 122.454 121.943 0.511 RESID 165 (M): HA 4.620 4.620 4.965 -0.345 RESID 165 (M): C 177.244 177.244 175.784 1.460 RESID 165 (M): CA 56.192 56.192 55.283 0.909 RESID 165 (M): CB 37.269 37.269 33.784 3.485 RESID 165 (M): H 8.480 8.480 8.698 -0.218 RESID 166 (G): N 107.987 107.987 109.858 -1.871 RESID 166 (G): C 177.648 177.648 173.339 4.309 RESID 166 (G): CA 45.692 45.692 44.633 1.060 RESID 166 (G): H 9.046 9.046 8.535 0.511 RESID 167 (S): N 113.024 113.024 116.007 -2.983 RESID 167 (S): HA 4.562 4.562 5.724 -1.162 RESID 167 (S): C 179.104 179.104 172.789 6.315 RESID 167 (S): CA 58.729 58.729 56.173 2.556 RESID 167 (S): CB 64.816 64.816 65.471 -0.655 RESID 167 (S): H 8.257 8.257 7.991 0.266 RESID 168 (I): N 118.927 118.927 122.446 -3.519 RESID 168 (I): HA 5.508 5.508 5.112 0.396 RESID 168 (I): C 177.783 177.783 173.979 3.804 RESID 168 (I): CA 61.161 61.161 60.963 0.198 RESID 168 (I): CB 44.210 44.210 43.177 1.033 RESID 168 (I): H 8.922 8.922 9.140 -0.218 RESID 169 (R): N 124.820 124.820 124.991 -0.171 RESID 169 (R): HA 5.045 5.045 4.906 0.139 RESID 169 (R): C 177.350 177.350 174.256 3.094 RESID 169 (R): CA 54.185 54.185 54.519 -0.334 RESID 169 (R): CB 34.991 34.991 34.631 0.360 RESID 169 (R): H 9.757 9.757 9.286 0.471 RESID 170 (R): N 122.951 122.951 127.382 -4.431 RESID 170 (R): HA 3.265 3.265 4.028 -0.763 RESID 170 (R): C 174.373 174.373 175.257 -0.884 RESID 170 (R): CA 55.170 55.170 54.732 0.438 RESID 170 (R): CB 30.150 30.150 28.086 2.064 RESID 170 (R): H 8.552 8.552 8.675 -0.123 RESID 171 (I): N 123.280 123.280 121.325 1.955 RESID 171 (I): HA 3.802 3.802 3.518 0.284 RESID 171 (I): C 177.088 177.088 175.283 1.805 RESID 171 (I): CA 62.561 62.561 62.253 0.308 RESID 171 (I): CB 36.326 36.326 36.710 -0.384 RESID 171 (I): H 8.424 8.424 7.858 0.566 RESID 172 (T): N 117.270 117.270 115.019 2.251 RESID 172 (T): HA 4.558 4.558 4.380 0.178 RESID 172 (T): C 177.651 177.651 173.883 3.768 RESID 172 (T): CA 60.095 60.095 61.339 -1.244 RESID 172 (T): CB 70.040 70.040 69.422 0.618 RESID 172 (T): H 7.299 7.299 8.229 -0.930 RESID 173 (D): N 121.598 121.598 121.850 -0.252 RESID 173 (D): HA 4.445 4.445 3.995 0.450 RESID 173 (D): C 177.041 177.041 175.181 1.860 RESID 173 (D): CA 55.010 55.010 55.280 -0.270 RESID 173 (D): CB 41.524 41.524 40.049 1.475 RESID 173 (D): H 8.477 8.477 7.772 0.705 N HA C CA CB H RESID 3 (K): 0.073 0.678 4.701 1.659 -0.850 0.416 RESID 4 (I): 7.759 0.137 6.323 -0.676 2.135 0.450 RESID 5 (I): -1.973 -0.370 2.478 1.013 0.149 0.309 RESID 6 (F): -0.980 -0.217 1.821 0.352 1.203 -0.656 RESID 7 (Y): -1.946 0.179 -1.873 0.127 -1.878 -0.502 RESID 8 (E): -0.470 -0.124 -2.148 2.451 1.662 0.124 RESID 9 (D): -5.340 0.553 ----- -0.728 0.784 -0.055 RESID 11 (N): ----- -1.196 ----- 0.845 -4.278 ----- RESID 13 (G): ----- ----- 4.657 0.065 ----- ----- RESID 14 (G): -1.690 ----- 2.502 -0.005 ----- 0.088 RESID 15 (R): -4.498 -0.191 0.985 0.682 0.790 0.201 RESID 16 (Y): -8.901 0.484 1.783 -0.120 1.896 -0.397 RESID 17 (H): -2.607 -0.045 4.541 0.284 0.242 0.076 RESID 18 (E): 0.370 0.244 1.566 0.037 2.443 0.139 RESID 19 (C): -2.531 0.108 3.835 0.381 -1.295 0.141 RESID 20 (M): 6.315 0.707 1.756 -0.703 0.251 0.216 RESID 21 (S): 63.433 -0.231 4.953 0.598 -0.508 0.347 RESID 22 (D): -2.531 0.297 -2.240 1.130 0.936 -0.219 RESID 23 (C): 0.123 0.018 2.771 2.295 -0.845 0.506 RESID 24 (A): 2.708 -0.296 -0.283 1.935 -0.006 0.349 RESID 25 (D): -3.151 0.121 -0.111 0.871 -0.317 -0.010 RESID 26 (L): 5.103 -0.281 -3.482 1.244 -0.088 -0.457 RESID 27 (H): -0.933 0.251 0.120 -1.447 -1.325 0.474 RESID 28 (S): -0.685 -0.348 1.671 -0.526 -0.156 -0.920 RESID 29 (Y): -0.171 0.308 0.665 -2.221 0.576 -0.492 RESID 30 (F): 1.518 -0.022 3.445 -0.330 -0.471 -0.453 RESID 31 (N): -3.364 0.248 1.768 0.432 0.891 0.279 RESID 32 (R): 0.849 0.106 4.884 -0.622 0.165 -0.045 RESID 33 (C): -3.137 0.322 2.559 0.688 -1.669 -0.461 RESID 34 (H): 3.243 0.444 1.934 -0.127 1.770 -0.323 RESID 35 (S): -1.128 -0.021 6.328 1.476 -0.537 0.369 RESID 36 (I): -3.045 0.718 2.447 0.144 3.119 -0.347 RESID 37 (R): 0.785 0.074 2.240 0.990 1.002 0.457 RESID 38 (V): -2.501 -0.050 -0.471 -0.216 -0.268 0.324 RESID 39 (E): -0.726 -0.038 -0.897 0.068 1.015 -0.309 RESID 40 (S): -1.172 -0.123 5.067 -1.066 0.354 0.337 RESID 41 (G): -2.400 ----- 7.089 0.198 ----- 0.352 RESID 42 (C): -7.119 -0.004 5.452 -0.908 -0.168 -0.725 RESID 43 (F): -2.833 0.502 5.518 -0.723 1.046 0.280 RESID 44 (M): -5.651 0.783 0.530 -0.003 -1.419 0.882 RESID 45 (V): -5.623 0.583 4.093 0.316 0.667 0.666 RESID 46 (Y): -5.346 0.869 -2.301 -0.678 -1.081 -1.272 RESID 47 (D): -2.674 0.226 0.327 -1.212 -0.775 -0.064 RESID 48 (R): -0.995 0.057 0.158 0.097 0.793 -0.398 RESID 49 (T): -4.029 -0.383 2.577 -0.484 1.152 -0.329 RESID 50 (N): -5.865 -0.183 4.927 0.666 -0.088 1.579 RESID 51 (F): 0.537 -0.167 1.917 -1.952 0.784 -0.139 RESID 52 (M): 0.427 -0.107 2.045 -0.912 -1.607 -1.282 RESID 53 (G): -3.308 ----- 0.900 -0.142 ----- -0.383 RESID 54 (R): 0.944 0.079 1.346 -0.080 0.949 0.426 RESID 55 (Q): -3.907 0.236 1.312 -1.265 1.054 -0.728 RESID 56 (Y): -5.168 -0.272 3.224 0.078 -0.625 -0.206 RESID 57 (F): 0.360 0.222 2.131 1.235 0.957 -0.277 RESID 58 (L): -0.472 -0.294 2.284 0.382 1.306 0.720 RESID 59 (R): -3.341 -0.237 -0.222 0.169 -0.262 -1.025 RESID 60 (R): -0.827 0.149 -0.155 0.445 1.134 0.247 RESID 61 (G): -1.547 ----- 9.123 0.012 ----- 0.635 RESID 62 (E): -2.552 0.020 0.961 0.483 1.225 -0.167 RESID 63 (Y): -6.578 0.230 ----- -0.756 -0.973 -0.022 RESID 64 (P): ----- -0.351 ----- 1.097 -0.119 ----- RESID 65 (D): 3.386 -0.034 -0.308 0.172 -3.428 1.139 RESID 66 (Y): 0.945 -0.505 1.295 4.197 -0.880 -1.515 RESID 67 (M): 2.025 -0.880 -4.773 4.060 -1.965 0.499 RESID 68 (R): -1.994 -0.274 -4.764 1.065 0.574 -1.395 RESID 69 (T): -2.962 -0.179 0.035 0.783 -0.164 -0.041 RESID 70 (M): -0.379 -0.165 -1.740 1.081 -1.433 0.737 RESID 71 (G): -0.352 ----- 3.281 1.827 ----- -0.545 RESID 72 (M): 0.588 -0.433 0.660 1.673 0.165 0.394 RESID 73 (N): -3.801 -0.181 2.988 1.292 2.466 0.111 RESID 74 (D): 2.048 0.265 3.247 -0.900 3.002 0.091 RESID 75 (C): -0.388 -0.314 1.827 1.285 -0.861 0.204 RESID 76 (V): -2.706 -0.207 -0.250 -0.048 0.341 -1.208 RESID 77 (R): -2.413 -0.147 -0.726 -0.023 2.088 0.191 RESID 78 (S): -3.628 -0.869 5.123 2.255 -0.028 -0.070 RESID 79 (C): -4.092 0.881 7.173 -1.355 0.186 0.172 RESID 80 (R): 1.695 0.290 3.075 0.205 0.523 1.015 RESID 81 (M): 4.529 -1.081 1.516 0.154 -0.370 0.771 RESID 82 (I): 9.892 -0.446 ----- 0.472 -0.157 -0.544 RESID 83 (P): ----- -0.197 -0.214 0.484 0.361 ----- RESID 84 (L): -1.768 -0.099 -1.303 0.013 1.840 -0.566 RESID 85 (H): 4.923 -0.204 ----- 0.805 3.300 0.181 RESID 86 (H): ----- 0.008 2.928 0.173 -1.130 -0.250 RESID 87 (G): -2.991 ----- 4.667 -0.325 ----- -1.989 RESID 88 (S): 1.481 -0.226 5.693 0.551 -2.028 0.370 RESID 89 (F): -1.331 -0.317 1.213 -0.933 0.226 -0.318 RESID 90 (K): -6.057 0.539 3.629 1.691 -0.152 0.338 RESID 91 (M): 0.576 0.139 5.072 0.927 1.409 0.102 RESID 92 (R): -5.277 0.311 2.488 -0.236 3.391 -0.212 RESID 93 (L): -0.497 -0.186 1.616 -0.186 0.375 0.262 RESID 94 (Y): -3.583 0.395 -0.357 0.065 -1.536 -0.815 RESID 95 (E): -1.839 -0.088 -1.662 0.645 3.367 0.055 RESID 96 (H): -3.356 0.176 0.392 -0.690 1.011 0.392 RESID 97 (S): 0.100 -0.499 2.522 -0.464 -0.266 0.004 RESID 98 (D): -3.979 -0.197 0.885 0.094 -0.148 0.952 RESID 99 (M): -8.629 -1.387 1.951 1.794 -6.524 0.379 RESID 100 (G): -2.580 ----- 3.765 0.279 ----- -0.848 RESID 101 (G): -2.156 ----- 3.761 0.595 ----- 0.211 RESID 102 (R): -1.084 -0.481 2.036 3.599 -0.016 0.659 RESID 103 (M): 0.218 -0.002 0.237 -0.004 2.064 -0.465 RESID 104 (M): 5.210 -0.278 2.546 0.916 2.499 0.757 RESID 105 (E): 1.076 0.177 1.704 -0.043 2.873 -0.300 RESID 106 (L): -1.305 -0.035 0.495 0.715 1.549 0.445 RESID 107 (M): -0.089 0.051 2.904 -0.097 1.650 0.234 RESID 108 (D): 1.075 -0.446 4.835 -0.551 0.879 -0.189 RESID 109 (D): -3.223 0.154 -1.322 1.454 -0.273 -0.352 RESID 110 (C): -1.179 0.215 ----- 0.143 2.424 1.095 RESID 111 (P): ----- 0.010 ----- 0.239 -0.262 ----- RESID 112 (N): 0.619 -0.139 0.791 1.520 -1.270 -0.380 RESID 113 (L): 5.777 0.068 -4.305 0.472 0.113 -0.305 RESID 114 (M): 3.294 0.065 -5.999 -0.002 -0.450 0.184 RESID 115 (D): 1.923 -0.289 -3.442 0.663 0.151 -0.038 RESID 116 (R): -1.920 -0.025 -3.412 -0.741 1.154 -0.220 RESID 117 (F): -0.903 0.469 1.108 -0.452 1.797 0.776 RESID 118 (N): 2.046 0.179 3.116 1.075 1.202 0.514 RESID 119 (M): 0.176 -0.355 4.671 1.137 1.692 -0.196 RESID 120 (S): -4.041 -0.316 6.516 -0.374 0.700 -0.141 RESID 121 (D): -0.301 -0.287 2.667 0.950 2.448 -0.464 RESID 122 (F): 0.016 0.173 2.240 1.951 0.504 0.203 RESID 123 (H): -2.396 -0.255 1.492 1.285 1.270 -0.772 RESID 124 (S): -6.031 -0.542 5.750 2.000 0.363 -0.105 RESID 125 (C): -8.675 0.068 7.221 0.007 -0.007 0.685 RESID 126 (H): 2.986 0.319 3.499 -2.008 1.173 0.875 RESID 127 (V): 3.626 -0.327 1.988 1.982 -1.985 1.428 RESID 128 (M): 2.739 -0.677 0.377 0.465 0.218 -0.693 RESID 129 (D): 0.925 0.249 0.276 0.085 2.544 0.840 RESID 130 (G): 4.917 ----- 11.347 -0.793 ----- 0.181 RESID 131 (H): -4.650 0.226 3.081 0.968 1.276 -1.332 RESID 132 (W): 1.898 0.176 3.103 0.775 1.026 0.049 RESID 133 (L): 0.000 -0.187 0.477 -0.521 2.472 0.215 RESID 134 (V): 1.319 0.119 3.326 -0.384 -0.682 -0.149 RESID 135 (Y): -2.728 0.827 -3.274 -0.913 -0.868 -0.425 RESID 136 (E): -2.897 -0.252 -0.783 0.958 2.471 1.052 RESID 137 (Q): -4.543 0.122 ----- 0.113 -1.490 -0.248 RESID 138 (P): ----- -0.041 -0.390 -0.887 0.590 ----- RESID 139 (N): -4.440 -0.521 4.053 0.203 -1.132 1.698 RESID 140 (Y): 3.552 -0.327 2.364 -3.400 -0.479 0.250 RESID 141 (T): -4.609 0.029 4.888 -1.156 0.697 -1.363 RESID 142 (G): -2.476 ----- 3.807 -0.489 ----- -0.050 RESID 143 (R): -0.179 -0.032 1.330 2.326 2.164 0.267 RESID 144 (Q): -1.120 0.203 2.731 -0.926 2.474 -0.167 RESID 145 (F): -3.381 -0.185 2.473 0.077 -0.765 0.174 RESID 146 (Y): -0.604 0.164 1.815 -1.386 -1.094 0.322 RESID 147 (L): -26.004 -0.207 2.561 0.889 1.652 0.332 RESID 148 (R): -3.442 -0.388 ----- 0.186 -0.367 -2.194 RESID 149 (P): ----- 0.071 -1.541 1.469 -0.376 ----- RESID 150 (G): 5.499 ----- 8.129 0.340 ----- 1.494 RESID 151 (E): -1.199 -0.439 1.288 1.232 -0.226 0.218 RESID 152 (Y): 1.660 -0.225 -0.143 -0.297 -2.571 -0.405 RESID 153 (R): 7.092 -0.612 1.157 4.619 -1.852 -0.281 RESID 154 (S): -1.881 0.582 3.106 0.639 0.714 0.120 RESID 155 (Y): -1.109 -2.029 -1.566 -2.261 0.891 0.265 RESID 156 (N): 3.609 -0.275 -2.387 2.045 0.756 -0.899 RESID 157 (D): -3.315 0.141 -3.013 0.172 0.242 0.026 RESID 158 (W): -3.691 0.430 -0.823 0.465 -0.838 0.215 RESID 159 (G): 0.455 ----- 1.628 0.401 ----- -0.238 RESID 160 (G): 0.944 ----- 5.667 1.478 ----- -0.426 RESID 161 (V): 1.981 0.104 -0.719 -0.044 -1.127 0.153 RESID 162 (T): 1.202 -0.797 4.691 -1.010 0.669 0.320 RESID 163 (S): -1.009 -0.876 3.882 -0.073 -1.777 -1.188 RESID 164 (R): -1.486 -0.273 -0.169 0.443 1.658 -0.042 RESID 165 (M): 0.511 -0.345 1.460 0.909 3.485 -0.218 RESID 166 (G): -1.871 ----- 4.309 1.060 ----- 0.511 RESID 167 (S): -2.983 -1.162 6.315 2.556 -0.655 0.266 RESID 168 (I): -3.519 0.396 3.804 0.198 1.033 -0.218 RESID 169 (R): -0.171 0.139 3.094 -0.334 0.360 0.471 RESID 170 (R): -4.431 -0.763 -0.884 0.438 2.064 -0.123 RESID 171 (I): 1.955 0.284 1.805 0.308 -0.384 0.566 RESID 172 (T): 2.251 0.178 3.768 -1.244 0.618 -0.930 RESID 173 (D): -0.252 0.450 1.860 -0.270 1.475 0.705 DATA CS_STAT_INFO N RMS: 6.338 ppm Count: 161 Average Difference: 0.698 +/- 6.319 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 183 Average Difference: 0.034 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 3.431 ppm Count: 160 Average Difference: -1.933 +/- 2.843 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 170 Average Difference: -0.321 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 154 Average Difference: -0.334 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 162 Average Difference: -0.000 +/- 0.631 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.587 9.195 RESID 2 (G): CA 43.547 43.547 44.963 -1.416 RESID 3 (K): N 120.153 120.153 120.790 -0.637 RESID 3 (K): HA 5.015 5.015 4.608 0.407 RESID 3 (K): C 179.140 179.140 173.852 5.288 RESID 3 (K): CA 57.310 57.310 55.440 1.870 RESID 3 (K): CB 35.698 35.698 37.074 -1.376 RESID 3 (K): H 8.398 8.398 7.785 0.613 RESID 4 (I): N 129.769 129.769 124.451 5.318 RESID 4 (I): HA 4.606 4.606 4.508 0.098 RESID 4 (I): C 180.618 180.618 173.262 7.356 RESID 4 (I): CA 58.400 58.400 58.932 -0.532 RESID 4 (I): CB 41.019 41.019 40.755 0.265 RESID 4 (I): H 8.871 8.871 8.311 0.560 RESID 5 (I): N 125.103 125.103 129.282 -4.179 RESID 5 (I): HA 4.508 4.508 4.960 -0.452 RESID 5 (I): C 177.516 177.516 174.702 2.814 RESID 5 (I): CA 60.829 60.829 59.631 1.198 RESID 5 (I): CB 40.417 40.417 40.284 0.133 RESID 5 (I): H 8.788 8.788 8.718 0.070 RESID 6 (F): N 125.558 125.558 125.339 0.219 RESID 6 (F): HA 4.623 4.623 4.789 -0.166 RESID 6 (F): C 176.512 176.512 175.175 1.337 RESID 6 (F): CA 57.219 57.219 56.863 0.356 RESID 6 (F): CB 41.483 41.483 41.194 0.289 RESID 6 (F): H 8.540 8.540 9.191 -0.651 RESID 7 (Y): N 120.647 120.647 118.313 2.334 RESID 7 (Y): HA 5.171 5.171 4.953 0.218 RESID 7 (Y): C 173.898 173.898 175.914 -2.016 RESID 7 (Y): CA 57.446 57.446 57.888 -0.442 RESID 7 (Y): CB 39.310 39.310 42.672 -3.362 RESID 7 (Y): H 8.889 8.889 9.137 -0.248 RESID 8 (E): N 122.007 122.007 123.569 -1.562 RESID 8 (E): HA 4.181 4.181 4.104 0.077 RESID 8 (E): C 174.881 174.881 176.838 -1.957 RESID 8 (E): CA 60.066 60.066 58.455 1.611 RESID 8 (E): CB 32.052 32.052 30.615 1.437 RESID 8 (E): H 8.756 8.756 8.780 -0.024 RESID 9 (D): N 114.203 114.203 120.013 -5.810 RESID 9 (D): HA 5.222 5.222 4.749 0.473 RESID 9 (D): CA 52.366 52.366 54.254 -1.888 RESID 9 (D): CB 43.436 43.436 41.564 1.872 RESID 9 (D): H 7.977 7.977 8.422 -0.445 RESID 11 (N): HA 3.119 3.119 4.478 -1.359 RESID 11 (N): CA 56.660 56.660 52.420 4.240 RESID 11 (N): CB 35.050 35.050 36.916 -1.866 RESID 13 (G): C 178.281 178.281 173.456 4.825 RESID 13 (G): CA 44.446 44.446 45.157 -0.711 RESID 14 (G): N 105.348 105.348 108.735 -3.387 RESID 14 (G): C 176.463 176.463 174.265 2.198 RESID 14 (G): CA 45.111 45.111 45.056 0.055 RESID 14 (G): H 8.261 8.261 7.982 0.279 RESID 15 (R): N 119.637 119.637 125.302 -5.665 RESID 15 (R): HA 4.211 4.211 4.579 -0.368 RESID 15 (R): C 176.574 176.574 176.039 0.535 RESID 15 (R): CA 57.332 57.332 55.976 1.356 RESID 15 (R): CB 31.412 31.412 30.802 0.610 RESID 15 (R): H 8.579 8.579 8.463 0.116 RESID 16 (Y): N 114.846 114.846 121.871 -7.025 RESID 16 (Y): HA 5.858 5.858 4.947 0.911 RESID 16 (Y): C 176.510 176.510 174.506 2.004 RESID 16 (Y): CA 54.613 54.613 54.899 -0.286 RESID 16 (Y): CB 42.418 42.418 40.781 1.637 RESID 16 (Y): H 7.617 7.617 8.345 -0.728 RESID 17 (H): N 118.443 118.443 120.742 -2.299 RESID 17 (H): HA 4.810 4.810 4.763 0.047 RESID 17 (H): C 177.970 177.970 173.670 4.300 RESID 17 (H): CA 55.562 55.562 55.245 0.317 RESID 17 (H): CB 33.604 33.604 33.262 0.342 RESID 17 (H): H 8.785 8.785 8.555 0.230 RESID 18 (E): N 126.223 126.223 128.034 -1.811 RESID 18 (E): HA 4.838 4.838 4.448 0.390 RESID 18 (E): C 176.504 176.504 174.871 1.633 RESID 18 (E): CA 55.099 55.099 55.895 -0.796 RESID 18 (E): CB 32.122 32.122 30.781 1.341 RESID 18 (E): H 8.529 8.529 8.525 0.004 RESID 19 (C): N 121.383 121.383 123.976 -2.593 RESID 19 (C): HA 4.657 4.657 4.624 0.033 RESID 19 (C): C 178.018 178.018 173.976 4.042 RESID 19 (C): CA 58.777 58.777 58.157 0.620 RESID 19 (C): CB 29.812 29.812 30.610 -0.798 RESID 19 (C): H 9.163 9.163 9.141 0.022 RESID 20 (M): N 126.877 126.877 123.178 3.699 RESID 20 (M): HA 5.295 5.295 4.716 0.579 RESID 20 (M): C 176.776 176.776 174.969 1.807 RESID 20 (M): CA 55.260 55.260 55.607 -0.347 RESID 20 (M): CB 33.370 33.370 33.683 -0.313 RESID 20 (M): H 8.995 8.995 8.818 0.177 RESID 21 (S): N 179.042 179.042 113.098 65.944 RESID 21 (S): HA 4.658 4.658 4.751 -0.093 RESID 21 (S): C 179.042 179.042 173.198 5.844 RESID 21 (S): CA 57.586 57.586 56.957 0.629 RESID 21 (S): CB 65.782 65.782 65.813 -0.031 RESID 21 (S): H 7.990 7.990 7.570 0.420 RESID 22 (D): N 117.203 117.203 121.060 -3.857 RESID 22 (D): HA 4.951 4.951 4.416 0.535 RESID 22 (D): C 173.564 173.564 175.221 -1.657 RESID 22 (D): CA 55.471 55.471 54.885 0.586 RESID 22 (D): CB 41.819 41.819 41.200 0.619 RESID 22 (D): H 8.317 8.317 8.505 -0.188 RESID 23 (C): N 121.308 121.308 121.043 0.265 RESID 23 (C): HA 4.791 4.791 4.699 0.092 RESID 23 (C): C 177.265 177.265 174.072 3.193 RESID 23 (C): CA 59.963 59.963 58.615 1.348 RESID 23 (C): CB 29.412 29.412 30.098 -0.686 RESID 23 (C): H 9.410 9.410 8.879 0.531 RESID 24 (A): N 131.693 131.693 129.157 2.536 RESID 24 (A): HA 3.522 3.522 3.942 -0.420 RESID 24 (A): C 175.455 175.455 175.706 -0.251 RESID 24 (A): CA 54.614 54.614 52.375 2.239 RESID 24 (A): CB 19.175 19.175 19.352 -0.177 RESID 24 (A): H 9.210 9.210 8.595 0.615 RESID 25 (D): N 113.873 113.873 118.860 -4.987 RESID 25 (D): HA 4.895 4.895 4.789 0.106 RESID 25 (D): C 174.970 174.970 175.343 -0.373 RESID 25 (D): CA 53.920 53.920 53.452 0.468 RESID 25 (D): CB 40.564 40.564 41.115 -0.551 RESID 25 (D): H 7.524 7.524 7.636 -0.112 RESID 26 (L): N 127.166 127.166 125.476 1.690 RESID 26 (L): HA 3.999 3.999 4.297 -0.298 RESID 26 (L): C 173.727 173.727 176.888 -3.161 RESID 26 (L): CA 56.151 56.151 54.476 1.675 RESID 26 (L): CB 42.359 42.359 43.220 -0.861 RESID 26 (L): H 8.495 8.495 8.616 -0.121 RESID 27 (H): N 118.732 118.732 120.761 -2.029 RESID 27 (H): HA 4.537 4.537 4.326 0.211 RESID 27 (H): C 175.667 175.667 176.136 -0.469 RESID 27 (H): CA 57.793 57.793 59.576 -1.783 RESID 27 (H): CB 28.038 28.038 29.863 -1.825 RESID 27 (H): H 8.446 8.446 8.157 0.289 RESID 28 (S): N 112.598 112.598 113.953 -1.355 RESID 28 (S): HA 3.792 3.792 4.161 -0.369 RESID 28 (S): C 177.551 177.551 175.807 1.744 RESID 28 (S): CA 60.406 60.406 60.619 -0.213 RESID 28 (S): CB 62.814 62.814 62.774 0.040 RESID 28 (S): H 7.237 7.237 8.065 -0.828 RESID 29 (Y): N 118.301 118.301 120.014 -1.713 RESID 29 (Y): HA 4.302 4.302 4.024 0.278 RESID 29 (Y): C 176.283 176.283 175.439 0.844 RESID 29 (Y): CA 58.668 58.668 61.126 -2.458 RESID 29 (Y): CB 39.471 39.471 38.445 1.026 RESID 29 (Y): H 7.224 7.224 7.787 -0.563 RESID 30 (F): N 112.713 112.713 111.598 1.115 RESID 30 (F): HA 4.682 4.682 4.705 -0.023 RESID 30 (F): C 177.785 177.785 173.989 3.796 RESID 30 (F): CA 55.924 55.924 56.301 -0.377 RESID 30 (F): CB 39.744 39.744 40.136 -0.393 RESID 30 (F): H 7.173 7.173 7.331 -0.158 RESID 31 (N): N 115.959 115.959 118.164 -2.205 RESID 31 (N): HA 4.710 4.710 4.292 0.418 RESID 31 (N): C 176.537 176.537 174.343 2.194 RESID 31 (N): CA 53.551 53.551 52.892 0.659 RESID 31 (N): CB 40.056 40.056 39.574 0.482 RESID 31 (N): H 8.918 8.918 8.576 0.342 RESID 32 (R): N 117.693 117.693 117.698 -0.005 RESID 32 (R): HA 4.627 4.627 4.683 -0.056 RESID 32 (R): C 178.177 178.177 173.817 4.360 RESID 32 (R): CA 55.156 55.156 55.524 -0.368 RESID 32 (R): CB 33.091 33.091 33.946 -0.855 RESID 32 (R): H 7.893 7.893 7.781 0.112 RESID 33 (C): N 119.494 119.494 121.494 -2.000 RESID 33 (C): HA 4.952 4.952 4.474 0.478 RESID 33 (C): C 176.223 176.223 174.045 2.178 RESID 33 (C): CA 58.307 58.307 57.473 0.834 RESID 33 (C): CB 28.751 28.751 29.589 -0.838 RESID 33 (C): H 8.161 8.161 8.709 -0.548 RESID 34 (H): N 126.786 126.786 125.300 1.486 RESID 34 (H): HA 5.022 5.022 4.587 0.435 RESID 34 (H): C 176.224 176.224 174.303 1.921 RESID 34 (H): CA 56.698 56.698 56.330 0.369 RESID 34 (H): CB 33.309 33.309 31.895 1.414 RESID 34 (H): H 8.325 8.325 8.419 -0.094 RESID 35 (S): N 113.132 113.132 114.528 -1.396 RESID 35 (S): HA 5.264 5.264 5.271 -0.007 RESID 35 (S): C 179.093 179.093 172.811 6.282 RESID 35 (S): CA 59.951 59.951 57.282 2.669 RESID 35 (S): CB 65.754 65.754 65.439 0.314 RESID 35 (S): H 8.489 8.489 8.083 0.406 RESID 36 (I): N 119.607 119.607 122.047 -2.440 RESID 36 (I): HA 5.369 5.369 4.437 0.932 RESID 36 (I): C 176.313 176.313 173.980 2.333 RESID 36 (I): CA 60.494 60.494 60.622 -0.128 RESID 36 (I): CB 45.770 45.770 42.480 3.290 RESID 36 (I): H 8.579 8.579 8.842 -0.263 RESID 37 (R): N 126.328 126.328 125.491 0.837 RESID 37 (R): HA 4.959 4.959 4.846 0.113 RESID 37 (R): C 176.785 176.785 174.134 2.651 RESID 37 (R): CA 56.114 56.114 55.201 0.913 RESID 37 (R): CB 34.334 34.334 33.884 0.450 RESID 37 (R): H 9.342 9.342 8.838 0.504 RESID 38 (V): N 125.466 125.466 127.862 -2.396 RESID 38 (V): HA 4.324 4.324 4.535 -0.211 RESID 38 (V): C 175.196 175.196 176.306 -1.110 RESID 38 (V): CA 62.436 62.436 60.890 1.546 RESID 38 (V): CB 31.674 31.674 31.549 0.125 RESID 38 (V): H 9.122 9.122 9.072 0.050 RESID 39 (E): N 128.582 128.582 128.431 0.151 RESID 39 (E): HA 4.084 4.084 4.215 -0.131 RESID 39 (E): C 175.200 175.200 176.280 -1.080 RESID 39 (E): CA 58.498 58.498 58.005 0.492 RESID 39 (E): CB 31.830 31.830 30.476 1.354 RESID 39 (E): H 8.258 8.258 8.677 -0.419 RESID 40 (S): N 108.412 108.412 110.802 -2.390 RESID 40 (S): HA 4.343 4.343 4.439 -0.096 RESID 40 (S): C 178.000 178.000 172.891 5.109 RESID 40 (S): CA 57.623 57.623 58.327 -0.704 RESID 40 (S): CB 64.539 64.539 64.479 0.060 RESID 40 (S): H 7.753 7.753 7.367 0.386 RESID 41 (G): N 109.451 109.451 110.461 -1.010 RESID 41 (G): C 179.855 179.855 172.950 6.905 RESID 41 (G): CA 44.884 44.884 44.646 0.238 RESID 41 (G): H 8.714 8.714 8.500 0.214 RESID 42 (C): N 112.295 112.295 119.832 -7.537 RESID 42 (C): HA 4.934 4.934 4.536 0.398 RESID 42 (C): C 178.663 178.663 173.241 5.422 RESID 42 (C): CA 56.877 56.877 59.969 -3.092 RESID 42 (C): CB 31.679 31.679 29.875 1.804 RESID 42 (C): H 7.794 7.794 8.697 -0.903 RESID 43 (F): N 118.841 118.841 122.488 -3.647 RESID 43 (F): HA 5.124 5.124 4.732 0.392 RESID 43 (F): C 178.045 178.045 172.941 5.104 RESID 43 (F): CA 56.490 56.490 57.001 -0.511 RESID 43 (F): CB 44.957 44.957 43.565 1.392 RESID 43 (F): H 8.509 8.509 8.489 0.020 RESID 44 (M): N 119.494 119.494 124.060 -4.566 RESID 44 (M): HA 5.442 5.442 4.915 0.527 RESID 44 (M): C 174.336 174.336 174.254 0.082 RESID 44 (M): CA 52.992 52.992 54.160 -1.168 RESID 44 (M): CB 33.835 33.835 34.803 -0.968 RESID 44 (M): H 9.110 9.110 8.095 1.015 RESID 45 (V): N 117.666 117.666 118.553 -0.887 RESID 45 (V): HA 5.387 5.387 4.877 0.510 RESID 45 (V): C 177.844 177.844 173.795 4.049 RESID 45 (V): CA 59.633 59.633 59.377 0.257 RESID 45 (V): CB 34.280 34.280 34.245 0.035 RESID 45 (V): H 9.345 9.345 8.706 0.639 RESID 46 (Y): N 117.876 117.876 122.847 -4.971 RESID 46 (Y): HA 6.005 6.005 5.216 0.789 RESID 46 (Y): C 173.152 173.152 175.505 -2.353 RESID 46 (Y): CA 56.683 56.683 56.998 -0.315 RESID 46 (Y): CB 41.025 41.025 41.910 -0.885 RESID 46 (Y): H 8.145 8.145 9.267 -1.122 RESID 47 (D): N 119.783 119.783 123.112 -3.329 RESID 47 (D): HA 4.885 4.885 4.725 0.160 RESID 47 (D): C 176.040 176.040 176.355 -0.315 RESID 47 (D): CA 53.826 53.826 54.774 -0.948 RESID 47 (D): CB 41.067 41.067 41.778 -0.710 RESID 47 (D): H 8.690 8.690 8.730 -0.040 RESID 48 (R): N 116.008 116.008 118.055 -2.047 RESID 48 (R): HA 4.738 4.738 4.695 0.043 RESID 48 (R): C 175.495 175.495 174.875 0.620 RESID 48 (R): CA 54.345 54.345 53.832 0.513 RESID 48 (R): CB 34.662 34.662 34.272 0.390 RESID 48 (R): H 7.627 7.627 8.136 -0.509 RESID 49 (T): N 110.526 110.526 114.124 -3.598 RESID 49 (T): HA 3.790 3.790 4.148 -0.358 RESID 49 (T): C 176.951 176.951 174.811 2.140 RESID 49 (T): CA 62.112 62.112 63.130 -1.018 RESID 49 (T): CB 70.189 70.189 69.481 0.708 RESID 49 (T): H 8.173 8.173 8.222 -0.049 RESID 50 (N): N 112.515 112.515 119.333 -6.818 RESID 50 (N): HA 3.249 3.249 3.546 -0.297 RESID 50 (N): C 178.172 178.172 172.797 5.375 RESID 50 (N): CA 54.377 54.377 53.702 0.675 RESID 50 (N): CB 36.907 36.907 37.587 -0.680 RESID 50 (N): H 9.654 9.654 8.017 1.637 RESID 51 (F): N 110.557 110.557 110.170 0.387 RESID 51 (F): HA 2.650 2.650 2.584 0.066 RESID 51 (F): C 176.292 176.292 174.321 1.971 RESID 51 (F): CA 55.668 55.668 57.625 -1.957 RESID 51 (F): CB 35.932 35.932 35.262 0.670 RESID 51 (F): H 7.568 7.568 6.718 0.850 RESID 52 (M): N 117.547 117.547 116.854 0.693 RESID 52 (M): HA 4.859 4.859 4.891 -0.032 RESID 52 (M): C 177.399 177.399 175.008 2.391 RESID 52 (M): CA 53.946 53.946 55.182 -1.236 RESID 52 (M): CB 35.335 35.335 37.668 -2.333 RESID 52 (M): H 6.355 6.355 7.685 -1.330 RESID 53 (G): N 103.445 103.445 106.958 -3.513 RESID 53 (G): C 175.327 175.327 173.381 1.946 RESID 53 (G): CA 44.583 44.583 44.714 -0.131 RESID 53 (G): H 8.256 8.256 8.485 -0.229 RESID 54 (R): N 124.195 124.195 122.285 1.910 RESID 54 (R): HA 4.162 4.162 4.073 0.089 RESID 54 (R): C 177.235 177.235 176.175 1.060 RESID 54 (R): CA 57.200 57.200 57.337 -0.136 RESID 54 (R): CB 31.215 31.215 30.224 0.991 RESID 54 (R): H 9.034 9.034 8.641 0.393 RESID 55 (Q): N 118.867 118.867 122.968 -4.101 RESID 55 (Q): HA 5.019 5.019 4.893 0.126 RESID 55 (Q): C 176.166 176.166 175.065 1.101 RESID 55 (Q): CA 53.114 53.114 54.717 -1.603 RESID 55 (Q): CB 31.471 31.471 30.754 0.717 RESID 55 (Q): H 7.657 7.657 8.299 -0.642 RESID 56 (Y): N 117.323 117.323 122.566 -5.243 RESID 56 (Y): HA 4.450 4.450 4.766 -0.316 RESID 56 (Y): C 177.276 177.276 174.212 3.064 RESID 56 (Y): CA 57.213 57.213 56.907 0.306 RESID 56 (Y): CB 41.560 41.560 42.243 -0.683 RESID 56 (Y): H 8.704 8.704 8.832 -0.129 RESID 57 (F): N 125.557 125.557 126.079 -0.522 RESID 57 (F): HA 5.217 5.217 4.645 0.572 RESID 57 (F): C 176.412 176.412 174.063 2.349 RESID 57 (F): CA 58.371 58.371 58.297 0.074 RESID 57 (F): CB 40.989 40.989 39.963 1.026 RESID 57 (F): H 8.600 8.600 8.926 -0.326 RESID 58 (L): N 129.141 129.141 130.206 -1.065 RESID 58 (L): HA 4.355 4.355 4.616 -0.261 RESID 58 (L): C 177.356 177.356 174.303 3.053 RESID 58 (L): CA 53.850 53.850 53.605 0.245 RESID 58 (L): CB 44.886 44.886 45.359 -0.473 RESID 58 (L): H 8.969 8.969 8.747 0.222 RESID 59 (R): N 118.569 118.569 123.744 -5.175 RESID 59 (R): HA 4.563 4.563 4.851 -0.288 RESID 59 (R): C 175.341 175.341 175.929 -0.588 RESID 59 (R): CA 53.734 53.734 53.467 0.267 RESID 59 (R): CB 32.396 32.396 32.320 0.076 RESID 59 (R): H 7.107 7.107 8.467 -1.360 RESID 60 (R): N 121.635 121.635 122.106 -0.471 RESID 60 (R): HA 3.965 3.965 3.825 0.140 RESID 60 (R): C 175.525 175.525 175.830 -0.305 RESID 60 (R): CA 57.954 57.954 57.681 0.273 RESID 60 (R): CB 30.890 30.890 29.630 1.260 RESID 60 (R): H 8.258 8.258 8.134 0.124 RESID 61 (G): N 112.955 112.955 114.202 -1.247 RESID 61 (G): C 180.518 180.518 171.680 8.838 RESID 61 (G): CA 44.678 44.678 44.853 -0.175 RESID 61 (G): H 8.706 8.706 8.110 0.596 RESID 62 (E): N 117.563 117.563 120.867 -3.304 RESID 62 (E): HA 4.549 4.549 4.598 -0.049 RESID 62 (E): C 176.249 176.249 175.244 1.005 RESID 62 (E): CA 55.813 55.813 55.369 0.444 RESID 62 (E): CB 32.844 32.844 31.786 1.058 RESID 62 (E): H 8.161 8.161 8.387 -0.226 RESID 63 (Y): N 119.057 119.057 125.306 -6.249 RESID 63 (Y): HA 5.176 5.176 4.974 0.202 RESID 63 (Y): CA 55.273 55.273 55.848 -0.575 RESID 63 (Y): CB 38.048 38.048 39.579 -1.531 RESID 63 (Y): H 8.827 8.827 8.867 -0.040 RESID 64 (P): HA 3.684 3.684 3.916 -0.232 RESID 64 (P): CA 64.970 64.970 63.291 1.679 RESID 64 (P): CB 32.135 32.135 32.357 -0.222 RESID 65 (D): N 118.810 118.810 116.314 2.496 RESID 65 (D): HA 5.047 5.047 5.308 -0.261 RESID 65 (D): C 174.175 174.175 174.792 -0.617 RESID 65 (D): CA 53.574 53.574 53.911 -0.337 RESID 65 (D): CB 39.805 39.805 44.111 -4.306 RESID 65 (D): H 8.600 8.600 7.762 0.838 RESID 66 (Y): N 119.662 119.662 118.732 0.930 RESID 66 (Y): HA 4.401 4.401 4.885 -0.484 RESID 66 (Y): C 175.431 175.431 174.213 1.218 RESID 66 (Y): CA 60.973 60.973 57.350 3.623 RESID 66 (Y): CB 38.024 38.024 39.392 -1.368 RESID 66 (Y): H 6.530 6.530 8.078 -1.548 RESID 67 (M): N 121.502 121.502 119.732 1.770 RESID 67 (M): HA 3.626 3.626 4.363 -0.737 RESID 67 (M): C 172.742 172.742 177.632 -4.890 RESID 67 (M): CA 59.998 59.998 56.401 3.597 RESID 67 (M): CB 32.064 32.064 33.142 -1.078 RESID 67 (M): H 8.299 8.299 8.108 0.191 RESID 68 (R): N 116.824 116.824 118.594 -1.770 RESID 68 (R): HA 4.155 4.155 4.414 -0.259 RESID 68 (R): C 171.982 171.982 176.796 -4.814 RESID 68 (R): CA 58.600 58.600 57.553 1.047 RESID 68 (R): CB 31.056 31.056 30.391 0.665 RESID 68 (R): H 6.919 6.919 8.335 -1.416 RESID 69 (T): N 111.292 111.292 114.398 -3.106 RESID 69 (T): HA 4.101 4.101 4.262 -0.161 RESID 69 (T): C 174.584 174.584 174.745 -0.161 RESID 69 (T): CA 65.512 65.512 64.799 0.714 RESID 69 (T): CB 68.821 68.821 68.825 -0.004 RESID 69 (T): H 8.020 8.020 8.027 -0.007 RESID 70 (M): N 117.481 117.481 119.579 -2.098 RESID 70 (M): HA 4.496 4.496 4.592 -0.096 RESID 70 (M): C 175.015 175.015 175.927 -0.912 RESID 70 (M): CA 56.029 56.029 55.728 0.301 RESID 70 (M): CB 33.013 33.013 34.267 -1.254 RESID 70 (M): H 8.315 8.315 7.593 0.722 RESID 71 (G): N 108.537 108.537 108.284 0.253 RESID 71 (G): C 176.534 176.534 174.192 2.342 RESID 71 (G): CA 47.209 47.209 45.177 2.032 RESID 71 (G): H 7.352 7.352 7.761 -0.409 RESID 72 (M): N 118.363 118.363 118.615 -0.252 RESID 72 (M): HA 4.375 4.375 4.720 -0.345 RESID 72 (M): C 176.034 176.034 175.330 0.704 RESID 72 (M): CA 55.884 55.884 54.444 1.440 RESID 72 (M): CB 35.756 35.756 35.709 0.047 RESID 72 (M): H 7.888 7.888 7.569 0.319 RESID 73 (N): N 119.052 119.052 123.753 -4.701 RESID 73 (N): HA 4.721 4.721 4.894 -0.173 RESID 73 (N): C 177.307 177.307 174.448 2.859 RESID 73 (N): CA 53.866 53.866 52.793 1.073 RESID 73 (N): CB 39.872 39.872 38.120 1.752 RESID 73 (N): H 8.956 8.956 8.872 0.084 RESID 74 (D): N 118.536 118.536 116.390 2.146 RESID 74 (D): HA 4.876 4.876 4.691 0.185 RESID 74 (D): C 177.595 177.595 174.362 3.233 RESID 74 (D): CA 52.546 52.546 53.514 -0.968 RESID 74 (D): CB 44.043 44.043 41.016 3.027 RESID 74 (D): H 7.831 7.831 7.707 0.124 RESID 75 (C): N 116.378 116.378 116.575 -0.197 RESID 75 (C): HA 4.661 4.661 5.228 -0.567 RESID 75 (C): C 177.301 177.301 175.758 1.543 RESID 75 (C): CA 58.072 58.072 56.771 1.301 RESID 75 (C): CB 29.613 29.613 31.015 -1.402 RESID 75 (C): H 8.527 8.527 8.339 0.188 RESID 76 (V): N 116.516 116.516 118.961 -2.445 RESID 76 (V): HA 3.910 3.910 4.147 -0.237 RESID 76 (V): C 175.906 175.906 175.969 -0.063 RESID 76 (V): CA 63.823 63.823 63.705 0.118 RESID 76 (V): CB 32.705 32.705 32.378 0.327 RESID 76 (V): H 7.296 7.296 8.529 -1.233 RESID 77 (R): N 120.435 120.435 122.466 -2.031 RESID 77 (R): HA 4.380 4.380 4.479 -0.099 RESID 77 (R): C 175.519 175.519 175.990 -0.471 RESID 77 (R): CA 55.408 55.408 56.351 -0.943 RESID 77 (R): CB 34.212 34.212 32.243 1.969 RESID 77 (R): H 8.923 8.923 8.771 0.152 RESID 78 (S): N 110.315 110.315 113.647 -3.332 RESID 78 (S): HA 4.533 4.533 5.117 -0.584 RESID 78 (S): C 177.603 177.603 172.710 4.893 RESID 78 (S): CA 59.512 59.512 57.087 2.425 RESID 78 (S): CB 65.883 65.883 65.838 0.045 RESID 78 (S): H 8.100 8.100 8.041 0.059 RESID 79 (C): N 112.901 112.901 120.443 -7.542 RESID 79 (C): HA 6.317 6.317 5.357 0.960 RESID 79 (C): C 179.601 179.601 172.596 7.005 RESID 79 (C): CA 56.479 56.479 58.546 -2.067 RESID 79 (C): CB 32.350 32.350 32.675 -0.325 RESID 79 (C): H 9.438 9.438 9.298 0.140 RESID 80 (R): N 122.877 122.877 122.143 0.734 RESID 80 (R): HA 5.027 5.027 4.761 0.266 RESID 80 (R): C 176.888 176.888 173.598 3.290 RESID 80 (R): CA 54.686 54.686 54.556 0.130 RESID 80 (R): CB 34.686 34.686 34.126 0.560 RESID 80 (R): H 10.005 10.005 8.710 1.295 RESID 81 (M): N 125.699 125.699 123.192 2.507 RESID 81 (M): HA 3.494 3.494 4.468 -0.974 RESID 81 (M): C 176.369 176.369 174.909 1.460 RESID 81 (M): CA 55.587 55.587 55.144 0.443 RESID 81 (M): CB 34.241 34.241 35.729 -1.488 RESID 81 (M): H 9.198 9.198 8.638 0.560 RESID 82 (I): N 131.119 131.119 123.466 7.653 RESID 82 (I): HA 4.034 4.034 4.525 -0.491 RESID 82 (I): CA 58.850 58.850 58.539 0.311 RESID 82 (I): CB 38.193 38.193 37.500 0.693 RESID 82 (I): H 7.744 7.744 8.209 -0.465 RESID 83 (P): HA 4.201 4.201 4.320 -0.119 RESID 83 (P): C 176.434 176.434 177.193 -0.759 RESID 83 (P): CA 62.426 62.426 62.528 -0.102 RESID 83 (P): CB 32.394 32.394 32.109 0.284 RESID 84 (L): N 120.509 120.509 121.293 -0.784 RESID 84 (L): HA 4.240 4.240 4.614 -0.374 RESID 84 (L): C 174.899 174.899 176.650 -1.751 RESID 84 (L): CA 54.527 54.527 53.701 0.826 RESID 84 (L): CB 41.560 41.560 39.924 1.636 RESID 84 (L): H 7.873 7.873 8.311 -0.438 RESID 85 (H): N 125.245 125.245 119.682 5.563 RESID 85 (H): HA 4.584 4.584 4.467 0.117 RESID 85 (H): CA 56.167 56.167 56.434 -0.267 RESID 85 (H): CB 32.644 32.644 30.350 2.294 RESID 85 (H): H 8.600 8.600 7.623 0.977 RESID 86 (H): HA 4.761 4.761 4.442 0.319 RESID 86 (H): C 177.250 177.250 176.439 0.811 RESID 86 (H): CA 54.709 54.709 56.063 -1.354 RESID 86 (H): CB 29.670 29.670 30.211 -0.541 RESID 86 (H): H 8.500 8.500 8.350 0.150 RESID 87 (G): N 107.909 107.909 110.411 -2.502 RESID 87 (G): C 178.627 178.627 173.977 4.650 RESID 87 (G): CA 44.861 44.861 45.256 -0.395 RESID 87 (G): H 6.662 6.662 8.799 -2.137 RESID 88 (S): N 116.742 116.742 116.513 0.229 RESID 88 (S): HA 4.528 4.528 4.221 0.307 RESID 88 (S): C 178.527 178.527 173.287 5.240 RESID 88 (S): CA 58.279 58.279 59.854 -1.575 RESID 88 (S): CB 64.360 64.360 62.940 1.420 RESID 88 (S): H 8.235 8.235 8.256 -0.021 RESID 89 (F): N 119.985 119.985 122.894 -2.909 RESID 89 (F): HA 4.568 4.568 5.347 -0.779 RESID 89 (F): C 176.551 176.551 174.955 1.596 RESID 89 (F): CA 56.735 56.735 56.995 -0.259 RESID 89 (F): CB 41.321 41.321 43.083 -1.762 RESID 89 (F): H 8.478 8.478 8.395 0.083 RESID 90 (K): N 122.179 122.179 124.242 -2.063 RESID 90 (K): HA 5.156 5.156 4.932 0.224 RESID 90 (K): C 177.501 177.501 173.957 3.544 RESID 90 (K): CA 57.812 57.812 56.855 0.957 RESID 90 (K): CB 35.701 35.701 36.199 -0.498 RESID 90 (K): H 9.130 9.130 8.746 0.384 RESID 91 (M): N 127.037 127.037 126.311 0.726 RESID 91 (M): HA 4.835 4.835 5.084 -0.249 RESID 91 (M): C 179.276 179.276 173.871 5.405 RESID 91 (M): CA 54.527 54.527 53.727 0.799 RESID 91 (M): CB 36.920 36.920 36.872 0.048 RESID 91 (M): H 9.202 9.202 9.071 0.131 RESID 92 (R): N 121.520 121.520 125.101 -3.581 RESID 92 (R): HA 4.868 4.868 4.551 0.317 RESID 92 (R): C 177.432 177.432 174.680 2.752 RESID 92 (R): CA 54.998 54.998 55.101 -0.103 RESID 92 (R): CB 34.485 34.485 31.990 2.495 RESID 92 (R): H 8.776 8.776 9.035 -0.259 RESID 93 (L): N 124.749 124.749 124.184 0.565 RESID 93 (L): HA 4.275 4.275 4.479 -0.204 RESID 93 (L): C 176.662 176.662 175.392 1.270 RESID 93 (L): CA 53.696 53.696 53.620 0.076 RESID 93 (L): CB 44.890 44.890 44.750 0.140 RESID 93 (L): H 8.841 8.841 8.765 0.076 RESID 94 (Y): N 116.673 116.673 120.750 -4.077 RESID 94 (Y): HA 5.424 5.424 4.882 0.542 RESID 94 (Y): C 175.232 175.232 175.534 -0.302 RESID 94 (Y): CA 57.061 57.061 57.185 -0.124 RESID 94 (Y): CB 40.363 40.363 41.384 -1.021 RESID 94 (Y): H 8.161 8.161 9.020 -0.859 RESID 95 (E): N 121.556 121.556 124.459 -2.903 RESID 95 (E): HA 4.034 4.034 4.164 -0.130 RESID 95 (E): C 174.587 174.587 176.147 -1.560 RESID 95 (E): CA 58.960 58.960 58.490 0.470 RESID 95 (E): CB 33.524 33.524 30.025 3.499 RESID 95 (E): H 8.537 8.537 8.412 0.125 RESID 96 (H): N 113.214 113.214 116.953 -3.739 RESID 96 (H): HA 5.306 5.306 4.772 0.534 RESID 96 (H): C 175.830 175.830 175.140 0.690 RESID 96 (H): CA 53.146 53.146 53.359 -0.213 RESID 96 (H): CB 33.364 33.364 32.961 0.403 RESID 96 (H): H 8.154 8.154 7.641 0.513 RESID 97 (S): N 115.997 115.997 115.496 0.501 RESID 97 (S): HA 4.196 4.196 4.545 -0.349 RESID 97 (S): C 177.588 177.588 174.858 2.730 RESID 97 (S): CA 59.180 59.180 59.004 0.176 RESID 97 (S): CB 63.740 63.740 63.973 -0.233 RESID 97 (S): H 8.728 8.728 8.795 -0.067 RESID 98 (D): N 116.560 116.560 122.199 -5.639 RESID 98 (D): HA 3.965 3.965 4.207 -0.242 RESID 98 (D): C 176.991 176.991 175.041 1.950 RESID 98 (D): CA 56.873 56.873 57.149 -0.276 RESID 98 (D): CB 39.514 39.514 40.395 -0.881 RESID 98 (D): H 9.714 9.714 8.543 1.171 RESID 99 (M): N 112.109 112.109 118.400 -6.291 RESID 99 (M): HA 2.689 2.689 3.940 -1.251 RESID 99 (M): C 176.133 176.133 174.282 1.851 RESID 99 (M): CA 56.596 56.596 54.670 1.925 RESID 99 (M): CB 27.203 27.203 33.510 -6.306 RESID 99 (M): H 8.425 8.425 7.816 0.609 RESID 100 (G): N 104.572 104.572 106.637 -2.065 RESID 100 (G): C 177.855 177.855 174.503 3.352 RESID 100 (G): CA 44.345 44.345 43.851 0.494 RESID 100 (G): H 6.670 6.670 7.450 -0.780 RESID 101 (G): N 105.792 105.792 107.990 -2.198 RESID 101 (G): C 177.525 177.525 174.013 3.512 RESID 101 (G): CA 45.106 45.106 44.662 0.444 RESID 101 (G): H 8.446 8.446 8.076 0.370 RESID 102 (R): N 121.688 121.688 121.903 -0.215 RESID 102 (R): HA 3.998 3.998 4.250 -0.252 RESID 102 (R): C 177.803 177.803 175.874 1.929 RESID 102 (R): CA 58.368 58.368 55.743 2.625 RESID 102 (R): CB 31.684 31.684 30.827 0.857 RESID 102 (R): H 8.785 8.785 8.086 0.699 RESID 103 (M): N 122.371 122.371 125.581 -3.210 RESID 103 (M): HA 4.754 4.754 4.617 0.137 RESID 103 (M): C 175.490 175.490 174.704 0.786 RESID 103 (M): CA 53.993 53.993 53.904 0.089 RESID 103 (M): CB 34.860 34.860 33.048 1.812 RESID 103 (M): H 7.905 7.905 8.588 -0.683 RESID 104 (M): N 127.629 127.629 125.930 1.699 RESID 104 (M): HA 4.318 4.318 4.460 -0.142 RESID 104 (M): C 177.870 177.870 173.943 3.927 RESID 104 (M): CA 54.080 54.080 54.189 -0.109 RESID 104 (M): CB 35.315 35.315 35.324 -0.009 RESID 104 (M): H 8.796 8.796 8.315 0.481 RESID 105 (E): N 123.753 123.753 122.893 0.860 RESID 105 (E): HA 4.846 4.846 4.937 -0.091 RESID 105 (E): C 176.871 176.871 175.095 1.776 RESID 105 (E): CA 55.688 55.688 54.732 0.956 RESID 105 (E): CB 33.515 33.515 31.612 1.903 RESID 105 (E): H 8.467 8.467 8.386 0.081 RESID 106 (L): N 125.076 125.076 124.356 0.720 RESID 106 (L): HA 4.888 4.888 4.893 -0.005 RESID 106 (L): C 175.666 175.666 174.923 0.743 RESID 106 (L): CA 54.900 54.900 55.126 -0.226 RESID 106 (L): CB 46.797 46.797 45.629 1.168 RESID 106 (L): H 8.933 8.933 9.003 -0.070 RESID 107 (M): N 120.889 120.889 124.724 -3.835 RESID 107 (M): HA 5.152 5.152 4.942 0.210 RESID 107 (M): C 177.873 177.873 174.040 3.833 RESID 107 (M): CA 55.430 55.430 55.078 0.352 RESID 107 (M): CB 35.107 35.107 33.108 1.999 RESID 107 (M): H 9.099 9.099 8.975 0.124 RESID 108 (D): N 120.261 120.261 117.850 2.411 RESID 108 (D): HA 4.449 4.449 4.865 -0.416 RESID 108 (D): C 178.998 178.998 174.750 4.248 RESID 108 (D): CA 51.953 51.953 53.828 -1.875 RESID 108 (D): CB 43.335 43.335 43.091 0.244 RESID 108 (D): H 7.874 7.874 7.779 0.095 RESID 109 (D): N 115.191 115.191 118.871 -3.680 RESID 109 (D): HA 4.838 4.838 4.737 0.101 RESID 109 (D): C 174.768 174.768 175.274 -0.506 RESID 109 (D): CA 55.106 55.106 53.535 1.571 RESID 109 (D): CB 41.058 41.058 41.147 -0.089 RESID 109 (D): H 8.065 8.065 8.516 -0.451 RESID 110 (C): N 120.716 120.716 120.783 -0.067 RESID 110 (C): HA 5.139 5.139 4.960 0.179 RESID 110 (C): CA 55.817 55.817 55.611 0.206 RESID 110 (C): CB 29.730 29.730 28.884 0.846 RESID 110 (C): H 9.583 9.583 8.692 0.891 RESID 111 (P): HA 3.971 3.971 4.030 -0.059 RESID 111 (P): CA 64.144 64.144 64.808 -0.664 RESID 111 (P): CB 31.909 31.909 32.036 -0.127 RESID 112 (N): N 116.300 116.300 115.255 1.045 RESID 112 (N): HA 4.775 4.775 4.754 0.021 RESID 112 (N): C 175.948 175.948 175.644 0.304 RESID 112 (N): CA 54.121 54.121 51.852 2.269 RESID 112 (N): CB 38.709 38.709 38.467 0.242 RESID 112 (N): H 7.385 7.385 7.695 -0.310 RESID 113 (L): N 129.895 129.895 123.939 5.956 RESID 113 (L): HA 4.157 4.157 3.888 0.269 RESID 113 (L): C 173.709 173.709 177.785 -4.076 RESID 113 (L): CA 58.889 58.889 57.183 1.706 RESID 113 (L): CB 42.451 42.451 42.039 0.412 RESID 113 (L): H 8.154 8.154 8.446 -0.292 RESID 114 (M): N 120.939 120.939 117.590 3.349 RESID 114 (M): HA 4.204 4.204 4.108 0.096 RESID 114 (M): C 171.942 171.942 178.213 -6.271 RESID 114 (M): CA 58.354 58.354 58.726 -0.372 RESID 114 (M): CB 31.118 31.118 31.550 -0.432 RESID 114 (M): H 8.421 8.421 8.033 0.388 RESID 115 (D): N 119.204 119.204 117.551 1.653 RESID 115 (D): HA 4.273 4.273 4.765 -0.492 RESID 115 (D): C 174.228 174.228 177.885 -3.657 RESID 115 (D): CA 56.737 56.737 55.905 0.832 RESID 115 (D): CB 40.621 40.621 40.700 -0.080 RESID 115 (D): H 7.695 7.695 7.727 -0.032 RESID 116 (R): N 116.937 116.937 118.791 -1.854 RESID 116 (R): HA 4.058 4.058 4.135 -0.077 RESID 116 (R): C 174.084 174.084 177.703 -3.619 RESID 116 (R): CA 57.839 57.839 58.670 -0.831 RESID 116 (R): CB 32.099 32.099 30.698 1.401 RESID 116 (R): H 7.118 7.118 7.252 -0.134 RESID 117 (F): N 113.914 113.914 114.754 -0.840 RESID 117 (F): HA 5.125 5.125 4.734 0.391 RESID 117 (F): C 175.681 175.681 174.468 1.213 RESID 117 (F): CA 57.040 57.040 56.134 0.906 RESID 117 (F): CB 41.881 41.881 39.023 2.858 RESID 117 (F): H 8.641 8.641 7.555 1.086 RESID 118 (N): N 117.137 117.137 115.610 1.527 RESID 118 (N): HA 4.846 4.846 4.585 0.261 RESID 118 (N): C 177.553 177.553 174.498 3.055 RESID 118 (N): CA 55.038 55.038 54.372 0.666 RESID 118 (N): CB 38.049 38.049 37.072 0.977 RESID 118 (N): H 8.478 8.478 7.823 0.655 RESID 119 (M): N 114.316 114.316 118.293 -3.977 RESID 119 (M): HA 4.386 4.386 4.639 -0.253 RESID 119 (M): C 178.321 178.321 174.151 4.170 RESID 119 (M): CA 55.950 55.950 54.538 1.412 RESID 119 (M): CB 37.233 37.233 34.651 2.582 RESID 119 (M): H 7.286 7.286 7.337 -0.051 RESID 120 (S): N 111.310 111.310 118.686 -7.376 RESID 120 (S): HA 4.682 4.682 4.861 -0.179 RESID 120 (S): C 179.047 179.047 173.381 5.666 RESID 120 (S): CA 57.435 57.435 56.926 0.509 RESID 120 (S): CB 65.594 65.594 64.768 0.826 RESID 120 (S): H 8.361 8.361 8.427 -0.066 RESID 121 (D): N 120.422 120.422 123.126 -2.704 RESID 121 (D): HA 5.082 5.082 5.638 -0.556 RESID 121 (D): C 177.532 177.532 174.693 2.839 RESID 121 (D): CA 53.630 53.630 53.662 -0.032 RESID 121 (D): CB 43.513 43.513 43.300 0.213 RESID 121 (D): H 6.829 6.829 7.233 -0.404 RESID 122 (F): N 120.611 120.611 120.077 0.534 RESID 122 (F): HA 4.695 4.695 4.805 -0.110 RESID 122 (F): C 177.316 177.316 175.495 1.821 RESID 122 (F): CA 57.660 57.660 56.136 1.524 RESID 122 (F): CB 40.871 40.871 39.995 0.876 RESID 122 (F): H 8.376 8.376 8.359 0.017 RESID 123 (H): N 116.193 116.193 118.156 -1.963 RESID 123 (H): HA 4.765 4.765 5.144 -0.379 RESID 123 (H): C 176.431 176.431 175.117 1.314 RESID 123 (H): CA 57.604 57.604 56.322 1.282 RESID 123 (H): CB 33.280 33.280 31.359 1.921 RESID 123 (H): H 7.577 7.577 8.783 -1.206 RESID 124 (S): N 107.332 107.332 113.628 -6.296 RESID 124 (S): HA 4.698 4.698 5.285 -0.587 RESID 124 (S): C 178.179 178.179 172.353 5.826 RESID 124 (S): CA 59.556 59.556 57.776 1.780 RESID 124 (S): CB 65.667 65.667 65.207 0.460 RESID 124 (S): H 8.256 8.256 8.475 -0.219 RESID 125 (C): N 113.874 113.874 120.087 -6.213 RESID 125 (C): HA 5.551 5.551 5.664 -0.113 RESID 125 (C): C 179.655 179.655 172.482 7.173 RESID 125 (C): CA 57.871 57.871 57.536 0.335 RESID 125 (C): CB 30.586 30.586 30.780 -0.194 RESID 125 (C): H 9.561 9.561 8.886 0.675 RESID 126 (H): N 124.829 124.829 119.091 5.738 RESID 126 (H): HA 5.481 5.481 5.374 0.107 RESID 126 (H): C 176.575 176.575 173.339 3.236 RESID 126 (H): CA 53.307 53.307 55.482 -2.175 RESID 126 (H): CB 35.123 35.123 33.839 1.284 RESID 126 (H): H 9.858 9.858 8.959 0.899 RESID 127 (V): N 128.620 128.620 125.627 2.993 RESID 127 (V): HA 3.874 3.874 4.464 -0.590 RESID 127 (V): C 176.660 176.660 175.111 1.549 RESID 127 (V): CA 63.485 63.485 61.023 2.462 RESID 127 (V): CB 30.999 30.999 33.692 -2.693 RESID 127 (V): H 9.408 9.408 8.045 1.363 RESID 128 (M): N 129.466 129.466 123.965 5.501 RESID 128 (M): HA 3.930 3.930 4.846 -0.916 RESID 128 (M): C 176.093 176.093 176.186 -0.093 RESID 128 (M): CA 58.109 58.109 54.712 3.397 RESID 128 (M): CB 34.019 34.019 32.910 1.109 RESID 128 (M): H 7.906 7.906 8.807 -0.901 RESID 129 (D): N 116.435 116.435 111.354 5.081 RESID 129 (D): HA 4.832 4.832 4.669 0.163 RESID 129 (D): C 174.959 174.959 175.174 -0.215 RESID 129 (D): CA 54.180 54.180 53.751 0.429 RESID 129 (D): CB 45.131 45.131 42.010 3.121 RESID 129 (D): H 8.349 8.349 7.680 0.669 RESID 130 (G): N 113.062 113.062 106.991 6.071 RESID 130 (G): C 183.642 183.642 171.848 11.794 RESID 130 (G): CA 44.472 44.472 44.147 0.325 RESID 130 (G): H 8.479 8.479 7.790 0.689 RESID 131 (H): N 114.389 114.389 119.557 -5.168 RESID 131 (H): HA 5.002 5.002 4.723 0.279 RESID 131 (H): C 176.470 176.470 173.530 2.940 RESID 131 (H): CA 56.318 56.318 54.851 1.467 RESID 131 (H): CB 34.035 34.035 31.741 2.295 RESID 131 (H): H 6.228 6.228 7.484 -1.256 RESID 132 (W): N 122.333 122.333 123.668 -1.335 RESID 132 (W): HA 5.135 5.135 4.936 0.199 RESID 132 (W): C 177.557 177.557 174.529 3.028 RESID 132 (W): CA 56.896 56.896 55.907 0.989 RESID 132 (W): CB 33.795 33.795 31.555 2.240 RESID 132 (W): H 8.838 8.838 8.668 0.170 RESID 133 (L): N 121.883 121.883 125.437 -3.554 RESID 133 (L): HA 5.122 5.122 5.053 0.069 RESID 133 (L): C 176.457 176.457 174.848 1.609 RESID 133 (L): CA 53.536 53.536 53.478 0.058 RESID 133 (L): CB 46.570 46.570 43.858 2.712 RESID 133 (L): H 9.403 9.403 9.082 0.321 RESID 134 (V): N 123.013 123.013 126.771 -3.758 RESID 134 (V): HA 4.559 4.559 4.465 0.094 RESID 134 (V): C 177.780 177.780 174.588 3.192 RESID 134 (V): CA 60.949 60.949 60.981 -0.032 RESID 134 (V): CB 34.089 34.089 34.425 -0.336 RESID 134 (V): H 8.948 8.948 9.144 -0.196 RESID 135 (Y): N 122.405 122.405 124.889 -2.484 RESID 135 (Y): HA 5.540 5.540 4.626 0.914 RESID 135 (Y): C 172.456 172.456 175.497 -3.041 RESID 135 (Y): CA 55.997 55.997 56.879 -0.882 RESID 135 (Y): CB 39.745 39.745 40.975 -1.230 RESID 135 (Y): H 9.068 9.068 9.453 -0.385 RESID 136 (E): N 121.335 121.335 124.042 -2.707 RESID 136 (E): HA 4.103 4.103 4.411 -0.308 RESID 136 (E): C 176.022 176.022 176.550 -0.528 RESID 136 (E): CA 59.896 59.896 58.532 1.364 RESID 136 (E): CB 32.927 32.927 30.508 2.419 RESID 136 (E): H 9.360 9.360 8.204 1.156 RESID 137 (Q): N 111.530 111.530 116.991 -5.461 RESID 137 (Q): HA 4.967 4.967 4.860 0.107 RESID 137 (Q): CA 52.833 52.833 52.410 0.423 RESID 137 (Q): CB 29.142 29.142 29.885 -0.743 RESID 137 (Q): H 7.808 7.808 8.063 -0.255 RESID 138 (P): HA 4.142 4.142 4.193 -0.051 RESID 138 (P): C 176.607 176.607 177.301 -0.694 RESID 138 (P): CA 62.461 62.461 64.322 -1.861 RESID 138 (P): CB 33.193 33.193 32.243 0.950 RESID 139 (N): N 113.240 113.240 113.921 -0.681 RESID 139 (N): HA 3.356 3.356 3.844 -0.488 RESID 139 (N): C 177.996 177.996 174.380 3.616 RESID 139 (N): CA 54.247 54.247 54.016 0.231 RESID 139 (N): CB 36.635 36.635 37.011 -0.376 RESID 139 (N): H 9.683 9.683 8.210 1.473 RESID 140 (Y): N 113.289 113.289 111.104 2.185 RESID 140 (Y): HA 2.760 2.760 3.100 -0.340 RESID 140 (Y): C 176.488 176.488 173.715 2.773 RESID 140 (Y): CA 55.296 55.296 58.485 -3.189 RESID 140 (Y): CB 33.960 33.960 34.570 -0.610 RESID 140 (Y): H 8.000 8.000 8.093 -0.093 RESID 141 (T): N 108.766 108.766 113.320 -4.554 RESID 141 (T): HA 4.697 4.697 4.743 -0.046 RESID 141 (T): C 178.578 178.578 173.443 5.135 RESID 141 (T): CA 60.128 60.128 61.305 -1.177 RESID 141 (T): CB 72.848 72.848 72.428 0.420 RESID 141 (T): H 6.280 6.280 8.075 -1.795 RESID 142 (G): N 106.121 106.121 108.333 -2.212 RESID 142 (G): C 177.117 177.117 173.132 3.985 RESID 142 (G): CA 44.167 44.167 44.692 -0.525 RESID 142 (G): H 8.285 8.285 8.309 -0.024 RESID 143 (R): N 120.212 120.212 122.609 -2.397 RESID 143 (R): HA 3.936 3.936 3.874 0.062 RESID 143 (R): C 177.580 177.580 175.708 1.872 RESID 143 (R): CA 58.120 58.120 56.569 1.552 RESID 143 (R): CB 31.156 31.156 29.562 1.594 RESID 143 (R): H 8.583 8.583 8.279 0.304 RESID 144 (Q): N 119.516 119.516 121.217 -1.701 RESID 144 (Q): HA 4.891 4.891 4.576 0.315 RESID 144 (Q): C 176.985 176.985 174.482 2.503 RESID 144 (Q): CA 53.322 53.322 53.522 -0.200 RESID 144 (Q): CB 32.645 32.645 29.659 2.986 RESID 144 (Q): H 7.552 7.552 7.798 -0.246 RESID 145 (F): N 114.745 114.745 119.318 -4.573 RESID 145 (F): HA 4.657 4.657 4.892 -0.235 RESID 145 (F): C 176.969 176.969 174.847 2.122 RESID 145 (F): CA 55.906 55.906 56.029 -0.123 RESID 145 (F): CB 42.267 42.267 42.758 -0.491 RESID 145 (F): H 8.696 8.696 8.607 0.089 RESID 146 (Y): N 124.271 124.271 125.233 -0.962 RESID 146 (Y): HA 5.274 5.274 5.126 0.148 RESID 146 (Y): C 176.212 176.212 174.403 1.809 RESID 146 (Y): CA 55.740 55.740 57.386 -1.646 RESID 146 (Y): CB 38.234 38.234 38.885 -0.651 RESID 146 (Y): H 8.915 8.915 9.207 -0.292 RESID 147 (L): N 103.207 103.207 129.326 -26.119 RESID 147 (L): HA 4.391 4.391 4.636 -0.245 RESID 147 (L): C 178.198 178.198 175.614 2.584 RESID 147 (L): CA 54.969 54.969 54.181 0.788 RESID 147 (L): CB 44.145 44.145 42.384 1.761 RESID 147 (L): H 9.229 9.229 8.809 0.420 RESID 148 (R): N 120.815 120.815 122.247 -1.432 RESID 148 (R): HA 4.579 4.579 4.949 -0.370 RESID 148 (R): CA 52.994 52.994 52.494 0.500 RESID 148 (R): CB 29.256 29.256 29.820 -0.564 RESID 148 (R): H 6.955 6.955 9.117 -2.162 RESID 149 (P): HA 4.186 4.186 4.124 0.062 RESID 149 (P): C 175.154 175.154 177.403 -2.249 RESID 149 (P): CA 64.855 64.855 63.575 1.280 RESID 149 (P): CB 31.637 31.637 31.826 -0.189 RESID 150 (G): N 111.695 111.695 107.317 4.378 RESID 150 (G): C 179.740 179.740 171.338 8.402 RESID 150 (G): CA 44.613 44.613 44.270 0.343 RESID 150 (G): H 8.965 8.965 7.472 1.493 RESID 151 (E): N 118.822 118.822 119.356 -0.534 RESID 151 (E): HA 4.323 4.323 4.968 -0.645 RESID 151 (E): C 176.078 176.078 174.885 1.193 RESID 151 (E): CA 56.553 56.553 55.097 1.456 RESID 151 (E): CB 31.878 31.878 32.194 -0.316 RESID 151 (E): H 8.403 8.403 8.190 0.213 RESID 152 (Y): N 123.055 123.055 122.019 1.036 RESID 152 (Y): HA 4.740 4.740 5.011 -0.271 RESID 152 (Y): C 176.413 176.413 175.864 0.549 RESID 152 (Y): CA 56.970 56.970 57.428 -0.458 RESID 152 (Y): CB 38.774 38.774 41.924 -3.150 RESID 152 (Y): H 8.859 8.859 9.394 -0.535 RESID 153 (R): N 124.271 124.271 116.479 7.792 RESID 153 (R): HA 4.016 4.016 4.686 -0.670 RESID 153 (R): C 176.727 176.727 175.355 1.372 RESID 153 (R): CA 60.204 60.204 55.588 4.616 RESID 153 (R): CB 30.340 30.340 32.207 -1.867 RESID 153 (R): H 8.882 8.882 9.199 -0.317 RESID 154 (S): N 111.500 111.500 113.504 -2.004 RESID 154 (S): HA 5.194 5.194 4.598 0.596 RESID 154 (S): C 176.379 176.379 173.612 2.767 RESID 154 (S): CA 56.894 56.894 56.953 -0.059 RESID 154 (S): CB 66.352 66.352 65.173 1.179 RESID 154 (S): H 8.070 8.070 8.002 0.068 RESID 155 (Y): N 119.386 119.386 121.041 -1.655 RESID 155 (Y): HA 1.163 1.163 3.242 -2.079 RESID 155 (Y): C 174.639 174.639 176.658 -2.019 RESID 155 (Y): CA 57.369 57.369 59.927 -2.558 RESID 155 (Y): CB 38.399 38.399 37.358 1.042 RESID 155 (Y): H 7.638 7.638 7.232 0.406 RESID 156 (N): N 119.038 119.038 113.937 5.101 RESID 156 (N): HA 4.120 4.120 4.429 -0.309 RESID 156 (N): C 172.889 172.889 174.941 -2.052 RESID 156 (N): CA 55.596 55.596 54.230 1.367 RESID 156 (N): CB 38.621 38.621 37.589 1.032 RESID 156 (N): H 6.819 6.819 7.839 -1.020 RESID 157 (D): N 118.338 118.338 120.826 -2.488 RESID 157 (D): HA 4.581 4.581 4.532 0.049 RESID 157 (D): C 173.908 173.908 177.222 -3.314 RESID 157 (D): CA 57.382 57.382 57.022 0.360 RESID 157 (D): CB 41.627 41.627 41.719 -0.092 RESID 157 (D): H 7.791 7.791 7.630 0.161 RESID 158 (W): N 114.610 114.610 119.245 -4.635 RESID 158 (W): HA 5.334 5.334 4.960 0.374 RESID 158 (W): C 175.711 175.711 176.490 -0.779 RESID 158 (W): CA 57.069 57.069 56.675 0.394 RESID 158 (W): CB 28.119 28.119 28.757 -0.638 RESID 158 (W): H 7.000 7.000 6.883 0.117 RESID 159 (G): N 108.647 108.647 107.768 0.879 RESID 159 (G): C 175.991 175.991 174.810 1.181 RESID 159 (G): CA 45.732 45.732 45.025 0.707 RESID 159 (G): H 7.588 7.588 7.739 -0.151 RESID 160 (G): N 107.348 107.348 106.856 0.492 RESID 160 (G): C 178.604 178.604 173.123 5.481 RESID 160 (G): CA 45.356 45.356 43.832 1.524 RESID 160 (G): H 7.326 7.326 7.937 -0.611 RESID 161 (V): N 118.047 118.047 115.624 2.423 RESID 161 (V): HA 4.252 4.252 4.300 -0.048 RESID 161 (V): C 175.118 175.118 175.637 -0.519 RESID 161 (V): CA 63.303 63.303 63.279 0.024 RESID 161 (V): CB 32.835 32.835 33.764 -0.929 RESID 161 (V): H 8.697 8.697 8.366 0.331 RESID 162 (T): N 111.630 111.630 111.440 0.190 RESID 162 (T): HA 3.659 3.659 4.084 -0.425 RESID 162 (T): C 179.191 179.191 173.767 5.424 RESID 162 (T): CA 59.431 59.431 60.317 -0.886 RESID 162 (T): CB 71.935 71.935 71.154 0.781 RESID 162 (T): H 7.864 7.864 7.264 0.600 RESID 163 (S): N 112.275 112.275 114.678 -2.403 RESID 163 (S): HA 4.018 4.018 4.799 -0.781 RESID 163 (S): C 178.307 178.307 174.323 3.984 RESID 163 (S): CA 57.968 57.968 57.324 0.644 RESID 163 (S): CB 63.093 63.093 63.782 -0.689 RESID 163 (S): H 7.502 7.502 8.577 -1.075 RESID 164 (R): N 122.770 122.770 124.248 -1.478 RESID 164 (R): HA 4.425 4.425 4.492 -0.067 RESID 164 (R): C 175.003 175.003 174.988 0.015 RESID 164 (R): CA 57.137 57.137 56.535 0.602 RESID 164 (R): CB 30.453 30.453 28.653 1.800 RESID 164 (R): H 7.578 7.578 7.693 -0.115 RESID 165 (M): N 122.454 122.454 121.308 1.146 RESID 165 (M): HA 4.620 4.620 4.927 -0.307 RESID 165 (M): C 177.244 177.244 175.797 1.447 RESID 165 (M): CA 56.192 56.192 55.333 0.859 RESID 165 (M): CB 37.269 37.269 33.920 3.349 RESID 165 (M): H 8.480 8.480 8.638 -0.158 RESID 166 (G): N 107.987 107.987 110.164 -2.177 RESID 166 (G): C 177.648 177.648 173.513 4.135 RESID 166 (G): CA 45.692 45.692 44.826 0.866 RESID 166 (G): H 9.046 9.046 8.637 0.409 RESID 167 (S): N 113.024 113.024 116.316 -3.292 RESID 167 (S): HA 4.562 4.562 5.703 -1.141 RESID 167 (S): C 179.104 179.104 173.049 6.055 RESID 167 (S): CA 58.729 58.729 56.479 2.250 RESID 167 (S): CB 64.816 64.816 66.072 -1.256 RESID 167 (S): H 8.257 8.257 8.038 0.219 RESID 168 (I): N 118.927 118.927 121.101 -2.174 RESID 168 (I): HA 5.508 5.508 5.080 0.428 RESID 168 (I): C 177.783 177.783 174.369 3.414 RESID 168 (I): CA 61.161 61.161 60.946 0.215 RESID 168 (I): CB 44.210 44.210 43.004 1.206 RESID 168 (I): H 8.922 8.922 9.225 -0.303 RESID 169 (R): N 124.820 124.820 125.036 -0.216 RESID 169 (R): HA 5.045 5.045 4.869 0.176 RESID 169 (R): C 177.350 177.350 174.065 3.285 RESID 169 (R): CA 54.185 54.185 54.393 -0.208 RESID 169 (R): CB 34.991 34.991 34.710 0.281 RESID 169 (R): H 9.757 9.757 9.407 0.350 RESID 170 (R): N 122.951 122.951 124.977 -2.026 RESID 170 (R): HA 3.265 3.265 4.031 -0.766 RESID 170 (R): C 174.373 174.373 175.625 -1.252 RESID 170 (R): CA 55.170 55.170 53.494 1.676 RESID 170 (R): CB 30.150 30.150 27.959 2.191 RESID 170 (R): H 8.552 8.552 8.501 0.051 RESID 171 (I): N 123.280 123.280 119.913 3.367 RESID 171 (I): HA 3.802 3.802 3.806 -0.004 RESID 171 (I): C 177.088 177.088 175.452 1.636 RESID 171 (I): CA 62.561 62.561 61.911 0.650 RESID 171 (I): CB 36.326 36.326 36.298 0.028 RESID 171 (I): H 8.424 8.424 7.799 0.625 RESID 172 (T): N 117.270 117.270 122.909 -5.639 RESID 172 (T): HA 4.558 4.558 4.470 0.088 RESID 172 (T): C 177.651 177.651 174.046 3.605 RESID 172 (T): CA 60.095 60.095 60.187 -0.092 RESID 172 (T): CB 70.040 70.040 67.775 2.265 RESID 172 (T): H 7.299 7.299 8.021 -0.722 RESID 173 (D): N 121.598 121.598 122.508 -0.910 RESID 173 (D): HA 4.445 4.445 4.290 0.155 RESID 173 (D): C 177.041 177.041 176.215 0.826 RESID 173 (D): CA 55.010 55.010 55.263 -0.253 RESID 173 (D): CB 41.524 41.524 39.813 1.711 RESID 173 (D): H 8.477 8.477 8.317 0.160 N HA C CA CB H RESID 3 (K): -0.637 0.407 5.288 1.870 -1.376 0.613 RESID 4 (I): 5.318 0.098 7.356 -0.532 0.265 0.560 RESID 5 (I): -4.179 -0.452 2.814 1.198 0.133 0.070 RESID 6 (F): 0.219 -0.166 1.337 0.356 0.289 -0.651 RESID 7 (Y): 2.334 0.218 -2.016 -0.442 -3.362 -0.248 RESID 8 (E): -1.562 0.077 -1.957 1.611 1.437 -0.024 RESID 9 (D): -5.810 0.473 ----- -1.888 1.872 -0.445 RESID 11 (N): ----- -1.359 ----- 4.240 -1.866 ----- RESID 13 (G): ----- ----- 4.825 -0.711 ----- ----- RESID 14 (G): -3.387 ----- 2.198 0.055 ----- 0.279 RESID 15 (R): -5.665 -0.368 0.535 1.356 0.610 0.116 RESID 16 (Y): -7.025 0.911 2.004 -0.286 1.637 -0.728 RESID 17 (H): -2.299 0.047 4.300 0.317 0.342 0.230 RESID 18 (E): -1.811 0.390 1.633 -0.796 1.341 0.004 RESID 19 (C): -2.593 0.033 4.042 0.620 -0.798 0.022 RESID 20 (M): 3.699 0.579 1.807 -0.347 -0.313 0.177 RESID 21 (S): 65.944 -0.093 5.844 0.629 -0.031 0.420 RESID 22 (D): -3.857 0.535 -1.657 0.586 0.619 -0.188 RESID 23 (C): 0.265 0.092 3.193 1.348 -0.686 0.531 RESID 24 (A): 2.536 -0.420 -0.251 2.239 -0.177 0.615 RESID 25 (D): -4.987 0.106 -0.373 0.468 -0.551 -0.112 RESID 26 (L): 1.690 -0.298 -3.161 1.675 -0.861 -0.121 RESID 27 (H): -2.029 0.211 -0.469 -1.783 -1.825 0.289 RESID 28 (S): -1.355 -0.369 1.744 -0.213 0.040 -0.828 RESID 29 (Y): -1.713 0.278 0.844 -2.458 1.026 -0.563 RESID 30 (F): 1.115 -0.023 3.796 -0.377 -0.393 -0.158 RESID 31 (N): -2.205 0.418 2.194 0.659 0.482 0.342 RESID 32 (R): -0.005 -0.056 4.360 -0.368 -0.855 0.112 RESID 33 (C): -2.000 0.478 2.178 0.834 -0.838 -0.548 RESID 34 (H): 1.486 0.435 1.921 0.369 1.414 -0.094 RESID 35 (S): -1.396 -0.007 6.282 2.669 0.314 0.406 RESID 36 (I): -2.440 0.932 2.333 -0.128 3.290 -0.263 RESID 37 (R): 0.837 0.113 2.651 0.913 0.450 0.504 RESID 38 (V): -2.396 -0.211 -1.110 1.546 0.125 0.050 RESID 39 (E): 0.151 -0.131 -1.080 0.492 1.354 -0.419 RESID 40 (S): -2.390 -0.096 5.109 -0.704 0.060 0.386 RESID 41 (G): -1.010 ----- 6.905 0.238 ----- 0.214 RESID 42 (C): -7.537 0.398 5.422 -3.092 1.804 -0.903 RESID 43 (F): -3.647 0.392 5.104 -0.511 1.392 0.020 RESID 44 (M): -4.566 0.527 0.082 -1.168 -0.968 1.015 RESID 45 (V): -0.887 0.510 4.049 0.257 0.035 0.639 RESID 46 (Y): -4.971 0.789 -2.353 -0.315 -0.885 -1.122 RESID 47 (D): -3.329 0.160 -0.315 -0.948 -0.710 -0.040 RESID 48 (R): -2.047 0.043 0.620 0.513 0.390 -0.509 RESID 49 (T): -3.598 -0.358 2.140 -1.018 0.708 -0.049 RESID 50 (N): -6.818 -0.297 5.375 0.675 -0.680 1.637 RESID 51 (F): 0.387 0.066 1.971 -1.957 0.670 0.850 RESID 52 (M): 0.693 -0.032 2.391 -1.236 -2.333 -1.330 RESID 53 (G): -3.513 ----- 1.946 -0.131 ----- -0.229 RESID 54 (R): 1.910 0.089 1.060 -0.136 0.991 0.393 RESID 55 (Q): -4.101 0.126 1.101 -1.603 0.717 -0.642 RESID 56 (Y): -5.243 -0.316 3.064 0.306 -0.683 -0.129 RESID 57 (F): -0.522 0.572 2.349 0.074 1.026 -0.326 RESID 58 (L): -1.065 -0.261 3.053 0.245 -0.473 0.222 RESID 59 (R): -5.175 -0.288 -0.588 0.267 0.076 -1.360 RESID 60 (R): -0.471 0.140 -0.305 0.273 1.260 0.124 RESID 61 (G): -1.247 ----- 8.838 -0.175 ----- 0.596 RESID 62 (E): -3.304 -0.049 1.005 0.444 1.058 -0.226 RESID 63 (Y): -6.249 0.202 ----- -0.575 -1.531 -0.040 RESID 64 (P): ----- -0.232 ----- 1.679 -0.222 ----- RESID 65 (D): 2.496 -0.261 -0.617 -0.337 -4.306 0.838 RESID 66 (Y): 0.930 -0.484 1.218 3.623 -1.368 -1.548 RESID 67 (M): 1.770 -0.737 -4.890 3.597 -1.078 0.191 RESID 68 (R): -1.770 -0.259 -4.814 1.047 0.665 -1.416 RESID 69 (T): -3.106 -0.161 -0.161 0.714 -0.004 -0.007 RESID 70 (M): -2.098 -0.096 -0.912 0.301 -1.254 0.722 RESID 71 (G): 0.253 ----- 2.342 2.032 ----- -0.409 RESID 72 (M): -0.252 -0.345 0.704 1.440 0.047 0.319 RESID 73 (N): -4.701 -0.173 2.859 1.073 1.752 0.084 RESID 74 (D): 2.146 0.185 3.233 -0.968 3.027 0.124 RESID 75 (C): -0.197 -0.567 1.543 1.301 -1.402 0.188 RESID 76 (V): -2.445 -0.237 -0.063 0.118 0.327 -1.233 RESID 77 (R): -2.031 -0.099 -0.471 -0.943 1.969 0.152 RESID 78 (S): -3.332 -0.584 4.893 2.425 0.045 0.059 RESID 79 (C): -7.542 0.960 7.005 -2.067 -0.325 0.140 RESID 80 (R): 0.734 0.266 3.290 0.130 0.560 1.295 RESID 81 (M): 2.507 -0.974 1.460 0.443 -1.488 0.560 RESID 82 (I): 7.653 -0.491 ----- 0.311 0.693 -0.465 RESID 83 (P): ----- -0.119 -0.759 -0.102 0.284 ----- RESID 84 (L): -0.784 -0.374 -1.751 0.826 1.636 -0.438 RESID 85 (H): 5.563 0.117 ----- -0.267 2.294 0.977 RESID 86 (H): ----- 0.319 0.811 -1.354 -0.541 0.150 RESID 87 (G): -2.502 ----- 4.650 -0.395 ----- -2.137 RESID 88 (S): 0.229 0.307 5.240 -1.575 1.420 -0.021 RESID 89 (F): -2.909 -0.779 1.596 -0.259 -1.762 0.083 RESID 90 (K): -2.063 0.224 3.544 0.957 -0.498 0.384 RESID 91 (M): 0.726 -0.249 5.405 0.799 0.048 0.131 RESID 92 (R): -3.581 0.317 2.752 -0.103 2.495 -0.259 RESID 93 (L): 0.565 -0.204 1.270 0.076 0.140 0.076 RESID 94 (Y): -4.077 0.542 -0.302 -0.124 -1.021 -0.859 RESID 95 (E): -2.903 -0.130 -1.560 0.470 3.499 0.125 RESID 96 (H): -3.739 0.534 0.690 -0.213 0.403 0.513 RESID 97 (S): 0.501 -0.349 2.730 0.176 -0.233 -0.067 RESID 98 (D): -5.639 -0.242 1.950 -0.276 -0.881 1.171 RESID 99 (M): -6.291 -1.251 1.851 1.925 -6.306 0.609 RESID 100 (G): -2.065 ----- 3.352 0.494 ----- -0.780 RESID 101 (G): -2.198 ----- 3.512 0.444 ----- 0.370 RESID 102 (R): -0.215 -0.252 1.929 2.625 0.857 0.699 RESID 103 (M): -3.210 0.137 0.786 0.089 1.812 -0.683 RESID 104 (M): 1.699 -0.142 3.927 -0.109 -0.009 0.481 RESID 105 (E): 0.860 -0.091 1.776 0.956 1.903 0.081 RESID 106 (L): 0.720 -0.005 0.743 -0.226 1.168 -0.070 RESID 107 (M): -3.835 0.210 3.833 0.352 1.999 0.124 RESID 108 (D): 2.411 -0.416 4.248 -1.875 0.244 0.095 RESID 109 (D): -3.680 0.101 -0.506 1.571 -0.089 -0.451 RESID 110 (C): -0.067 0.179 ----- 0.206 0.846 0.891 RESID 111 (P): ----- -0.059 ----- -0.664 -0.127 ----- RESID 112 (N): 1.045 0.021 0.304 2.269 0.242 -0.310 RESID 113 (L): 5.956 0.269 -4.076 1.706 0.412 -0.292 RESID 114 (M): 3.349 0.096 -6.271 -0.372 -0.432 0.388 RESID 115 (D): 1.653 -0.492 -3.657 0.832 -0.080 -0.032 RESID 116 (R): -1.854 -0.077 -3.619 -0.831 1.401 -0.134 RESID 117 (F): -0.840 0.391 1.213 0.906 2.858 1.086 RESID 118 (N): 1.527 0.261 3.055 0.666 0.977 0.655 RESID 119 (M): -3.977 -0.253 4.170 1.412 2.582 -0.051 RESID 120 (S): -7.376 -0.179 5.666 0.509 0.826 -0.066 RESID 121 (D): -2.704 -0.556 2.839 -0.032 0.213 -0.404 RESID 122 (F): 0.534 -0.110 1.821 1.524 0.876 0.017 RESID 123 (H): -1.963 -0.379 1.314 1.282 1.921 -1.206 RESID 124 (S): -6.296 -0.587 5.826 1.780 0.460 -0.219 RESID 125 (C): -6.213 -0.113 7.173 0.335 -0.194 0.675 RESID 126 (H): 5.738 0.107 3.236 -2.175 1.284 0.899 RESID 127 (V): 2.993 -0.590 1.549 2.462 -2.693 1.363 RESID 128 (M): 5.501 -0.916 -0.093 3.397 1.109 -0.901 RESID 129 (D): 5.081 0.163 -0.215 0.429 3.121 0.669 RESID 130 (G): 6.071 ----- 11.794 0.325 ----- 0.689 RESID 131 (H): -5.168 0.279 2.940 1.467 2.295 -1.256 RESID 132 (W): -1.335 0.199 3.028 0.989 2.240 0.170 RESID 133 (L): -3.554 0.069 1.609 0.058 2.712 0.321 RESID 134 (V): -3.758 0.094 3.192 -0.032 -0.336 -0.196 RESID 135 (Y): -2.484 0.914 -3.041 -0.882 -1.230 -0.385 RESID 136 (E): -2.707 -0.308 -0.528 1.364 2.419 1.156 RESID 137 (Q): -5.461 0.107 ----- 0.423 -0.743 -0.255 RESID 138 (P): ----- -0.051 -0.694 -1.861 0.950 ----- RESID 139 (N): -0.681 -0.488 3.616 0.231 -0.376 1.473 RESID 140 (Y): 2.185 -0.340 2.773 -3.189 -0.610 -0.093 RESID 141 (T): -4.554 -0.046 5.135 -1.177 0.420 -1.795 RESID 142 (G): -2.212 ----- 3.985 -0.525 ----- -0.024 RESID 143 (R): -2.397 0.062 1.872 1.552 1.594 0.304 RESID 144 (Q): -1.701 0.315 2.503 -0.200 2.986 -0.246 RESID 145 (F): -4.573 -0.235 2.122 -0.123 -0.491 0.089 RESID 146 (Y): -0.962 0.148 1.809 -1.646 -0.651 -0.292 RESID 147 (L): -26.119 -0.245 2.584 0.788 1.761 0.420 RESID 148 (R): -1.432 -0.370 ----- 0.500 -0.564 -2.162 RESID 149 (P): ----- 0.062 -2.249 1.280 -0.189 ----- RESID 150 (G): 4.378 ----- 8.402 0.343 ----- 1.493 RESID 151 (E): -0.534 -0.645 1.193 1.456 -0.316 0.213 RESID 152 (Y): 1.036 -0.271 0.549 -0.458 -3.150 -0.535 RESID 153 (R): 7.792 -0.670 1.372 4.616 -1.867 -0.317 RESID 154 (S): -2.004 0.596 2.767 -0.059 1.179 0.068 RESID 155 (Y): -1.655 -2.079 -2.019 -2.558 1.042 0.406 RESID 156 (N): 5.101 -0.309 -2.052 1.367 1.032 -1.020 RESID 157 (D): -2.488 0.049 -3.314 0.360 -0.092 0.161 RESID 158 (W): -4.635 0.374 -0.779 0.394 -0.638 0.117 RESID 159 (G): 0.879 ----- 1.181 0.707 ----- -0.151 RESID 160 (G): 0.492 ----- 5.481 1.524 ----- -0.611 RESID 161 (V): 2.423 -0.048 -0.519 0.024 -0.929 0.331 RESID 162 (T): 0.190 -0.425 5.424 -0.886 0.781 0.600 RESID 163 (S): -2.403 -0.781 3.984 0.644 -0.689 -1.075 RESID 164 (R): -1.478 -0.067 0.015 0.602 1.800 -0.115 RESID 165 (M): 1.146 -0.307 1.447 0.859 3.349 -0.158 RESID 166 (G): -2.177 ----- 4.135 0.866 ----- 0.409 RESID 167 (S): -3.292 -1.141 6.055 2.250 -1.256 0.219 RESID 168 (I): -2.174 0.428 3.414 0.215 1.206 -0.303 RESID 169 (R): -0.216 0.176 3.285 -0.208 0.281 0.350 RESID 170 (R): -2.026 -0.766 -1.252 1.676 2.191 0.051 RESID 171 (I): 3.367 -0.004 1.636 0.650 0.028 0.625 RESID 172 (T): -5.639 0.088 3.605 -0.092 2.265 -0.722 RESID 173 (D): -0.910 0.155 0.826 -0.253 1.711 0.160 DATA CS_STAT_INFO N RMS: 6.515 ppm Count: 161 Average Difference: 0.941 +/- 6.467 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 183 Average Difference: 0.027 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 3.440 ppm Count: 160 Average Difference: -1.916 +/- 2.866 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 170 Average Difference: -0.317 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 154 Average Difference: -0.307 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 162 Average Difference: -0.001 +/- 0.652 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.528 9.254 RESID 2 (G): CA 43.547 43.547 45.388 -1.841 RESID 3 (K): N 120.153 120.153 122.591 -2.438 RESID 3 (K): HA 5.015 5.015 4.502 0.513 RESID 3 (K): C 179.140 179.140 173.638 5.502 RESID 3 (K): CA 57.310 57.310 54.853 2.457 RESID 3 (K): CB 35.698 35.698 36.573 -0.875 RESID 3 (K): H 8.398 8.398 7.662 0.736 RESID 4 (I): N 129.769 129.769 120.931 8.838 RESID 4 (I): HA 4.606 4.606 5.014 -0.408 RESID 4 (I): C 180.618 180.618 173.321 7.297 RESID 4 (I): CA 58.400 58.400 58.936 -0.536 RESID 4 (I): CB 41.019 41.019 41.562 -0.543 RESID 4 (I): H 8.871 8.871 8.390 0.481 RESID 5 (I): N 125.103 125.103 127.752 -2.649 RESID 5 (I): HA 4.508 4.508 5.067 -0.559 RESID 5 (I): C 177.516 177.516 175.117 2.399 RESID 5 (I): CA 60.829 60.829 59.683 1.146 RESID 5 (I): CB 40.417 40.417 40.580 -0.163 RESID 5 (I): H 8.788 8.788 8.917 -0.129 RESID 6 (F): N 125.558 125.558 125.856 -0.298 RESID 6 (F): HA 4.623 4.623 4.897 -0.274 RESID 6 (F): C 176.512 176.512 174.976 1.536 RESID 6 (F): CA 57.219 57.219 57.339 -0.120 RESID 6 (F): CB 41.483 41.483 41.279 0.204 RESID 6 (F): H 8.540 8.540 9.346 -0.806 RESID 7 (Y): N 120.647 120.647 119.345 1.302 RESID 7 (Y): HA 5.171 5.171 5.080 0.091 RESID 7 (Y): C 173.898 173.898 175.826 -1.928 RESID 7 (Y): CA 57.446 57.446 57.526 -0.080 RESID 7 (Y): CB 39.310 39.310 42.967 -3.657 RESID 7 (Y): H 8.889 8.889 9.388 -0.499 RESID 8 (E): N 122.007 122.007 123.524 -1.517 RESID 8 (E): HA 4.181 4.181 4.284 -0.103 RESID 8 (E): C 174.881 174.881 176.993 -2.112 RESID 8 (E): CA 60.066 60.066 58.160 1.907 RESID 8 (E): CB 32.052 32.052 30.785 1.267 RESID 8 (E): H 8.756 8.756 8.822 -0.066 RESID 9 (D): N 114.203 114.203 121.256 -7.053 RESID 9 (D): HA 5.222 5.222 4.671 0.551 RESID 9 (D): CA 52.366 52.366 53.595 -1.229 RESID 9 (D): CB 43.436 43.436 42.151 1.285 RESID 9 (D): H 7.977 7.977 8.285 -0.308 RESID 11 (N): HA 3.119 3.119 4.315 -1.196 RESID 11 (N): CA 56.660 56.660 55.105 1.555 RESID 11 (N): CB 35.050 35.050 39.240 -4.190 RESID 13 (G): C 178.281 178.281 172.941 5.340 RESID 13 (G): CA 44.446 44.446 44.677 -0.231 RESID 14 (G): N 105.348 105.348 106.256 -0.908 RESID 14 (G): C 176.463 176.463 173.807 2.656 RESID 14 (G): CA 45.111 45.111 44.962 0.149 RESID 14 (G): H 8.261 8.261 8.378 -0.117 RESID 15 (R): N 119.637 119.637 123.192 -3.555 RESID 15 (R): HA 4.211 4.211 4.425 -0.214 RESID 15 (R): C 176.574 176.574 175.543 1.031 RESID 15 (R): CA 57.332 57.332 55.700 1.632 RESID 15 (R): CB 31.412 31.412 30.417 0.995 RESID 15 (R): H 8.579 8.579 8.494 0.085 RESID 16 (Y): N 114.846 114.846 121.212 -6.366 RESID 16 (Y): HA 5.858 5.858 4.960 0.898 RESID 16 (Y): C 176.510 176.510 174.638 1.872 RESID 16 (Y): CA 54.613 54.613 54.745 -0.132 RESID 16 (Y): CB 42.418 42.418 40.962 1.456 RESID 16 (Y): H 7.617 7.617 7.886 -0.269 RESID 17 (H): N 118.443 118.443 118.324 0.119 RESID 17 (H): HA 4.810 4.810 4.736 0.074 RESID 17 (H): C 177.970 177.970 173.486 4.484 RESID 17 (H): CA 55.562 55.562 55.604 -0.042 RESID 17 (H): CB 33.604 33.604 33.259 0.345 RESID 17 (H): H 8.785 8.785 8.650 0.135 RESID 18 (E): N 126.223 126.223 125.753 0.470 RESID 18 (E): HA 4.838 4.838 4.719 0.119 RESID 18 (E): C 176.504 176.504 175.432 1.072 RESID 18 (E): CA 55.099 55.099 55.953 -0.855 RESID 18 (E): CB 32.122 32.122 30.437 1.685 RESID 18 (E): H 8.529 8.529 8.776 -0.247 RESID 19 (C): N 121.383 121.383 124.872 -3.489 RESID 19 (C): HA 4.657 4.657 4.744 -0.087 RESID 19 (C): C 178.018 178.018 173.712 4.306 RESID 19 (C): CA 58.777 58.777 58.461 0.316 RESID 19 (C): CB 29.812 29.812 31.605 -1.793 RESID 19 (C): H 9.163 9.163 9.188 -0.025 RESID 20 (M): N 126.877 126.877 118.906 7.971 RESID 20 (M): HA 5.295 5.295 4.781 0.514 RESID 20 (M): C 176.776 176.776 174.804 1.972 RESID 20 (M): CA 55.260 55.260 55.446 -0.186 RESID 20 (M): CB 33.370 33.370 32.660 0.710 RESID 20 (M): H 8.995 8.995 8.850 0.145 RESID 21 (S): N 179.042 179.042 113.525 65.517 RESID 21 (S): HA 4.658 4.658 4.810 -0.152 RESID 21 (S): C 179.042 179.042 173.233 5.809 RESID 21 (S): CA 57.586 57.586 57.081 0.505 RESID 21 (S): CB 65.782 65.782 65.685 0.097 RESID 21 (S): H 7.990 7.990 7.658 0.332 RESID 22 (D): N 117.203 117.203 122.578 -5.375 RESID 22 (D): HA 4.951 4.951 4.712 0.239 RESID 22 (D): C 173.564 173.564 175.462 -1.898 RESID 22 (D): CA 55.471 55.471 55.312 0.159 RESID 22 (D): CB 41.819 41.819 41.076 0.743 RESID 22 (D): H 8.317 8.317 8.581 -0.264 RESID 23 (C): N 121.308 121.308 121.120 0.188 RESID 23 (C): HA 4.791 4.791 4.746 0.045 RESID 23 (C): C 177.265 177.265 173.826 3.439 RESID 23 (C): CA 59.963 59.963 57.612 2.351 RESID 23 (C): CB 29.412 29.412 30.085 -0.673 RESID 23 (C): H 9.410 9.410 9.109 0.301 RESID 24 (A): N 131.693 131.693 129.419 2.274 RESID 24 (A): HA 3.522 3.522 3.914 -0.392 RESID 24 (A): C 175.455 175.455 175.617 -0.162 RESID 24 (A): CA 54.614 54.614 51.940 2.675 RESID 24 (A): CB 19.175 19.175 18.768 0.406 RESID 24 (A): H 9.210 9.210 8.762 0.448 RESID 25 (D): N 113.873 113.873 117.259 -3.386 RESID 25 (D): HA 4.895 4.895 4.718 0.177 RESID 25 (D): C 174.970 174.970 174.202 0.768 RESID 25 (D): CA 53.920 53.920 53.624 0.296 RESID 25 (D): CB 40.564 40.564 40.254 0.310 RESID 25 (D): H 7.524 7.524 7.439 0.085 RESID 26 (L): N 127.166 127.166 119.999 7.167 RESID 26 (L): HA 3.999 3.999 4.330 -0.331 RESID 26 (L): C 173.727 173.727 177.382 -3.655 RESID 26 (L): CA 56.151 56.151 54.580 1.571 RESID 26 (L): CB 42.359 42.359 43.581 -1.222 RESID 26 (L): H 8.495 8.495 8.718 -0.223 RESID 27 (H): N 118.732 118.732 118.469 0.263 RESID 27 (H): HA 4.537 4.537 4.167 0.370 RESID 27 (H): C 175.667 175.667 175.925 -0.258 RESID 27 (H): CA 57.793 57.793 58.511 -0.718 RESID 27 (H): CB 28.038 28.038 28.951 -0.913 RESID 27 (H): H 8.446 8.446 7.471 0.975 RESID 28 (S): N 112.598 112.598 114.336 -1.738 RESID 28 (S): HA 3.792 3.792 3.856 -0.064 RESID 28 (S): C 177.551 177.551 174.422 3.129 RESID 28 (S): CA 60.406 60.406 60.385 0.021 RESID 28 (S): CB 62.814 62.814 62.204 0.610 RESID 28 (S): H 7.237 7.237 7.089 0.148 RESID 29 (Y): N 118.301 118.301 117.811 0.490 RESID 29 (Y): HA 4.302 4.302 4.226 0.076 RESID 29 (Y): C 176.283 176.283 175.123 1.160 RESID 29 (Y): CA 58.668 58.668 60.144 -1.476 RESID 29 (Y): CB 39.471 39.471 39.346 0.124 RESID 29 (Y): H 7.224 7.224 7.011 0.213 RESID 30 (F): N 112.713 112.713 112.182 0.531 RESID 30 (F): HA 4.682 4.682 4.792 -0.110 RESID 30 (F): C 177.785 177.785 174.188 3.597 RESID 30 (F): CA 55.924 55.924 56.309 -0.385 RESID 30 (F): CB 39.744 39.744 39.855 -0.111 RESID 30 (F): H 7.173 7.173 6.812 0.361 RESID 31 (N): N 115.959 115.959 119.428 -3.469 RESID 31 (N): HA 4.710 4.710 4.661 0.049 RESID 31 (N): C 176.537 176.537 174.786 1.751 RESID 31 (N): CA 53.551 53.551 53.585 -0.034 RESID 31 (N): CB 40.056 40.056 39.276 0.780 RESID 31 (N): H 8.918 8.918 9.004 -0.086 RESID 32 (R): N 117.693 117.693 117.411 0.282 RESID 32 (R): HA 4.627 4.627 4.626 0.001 RESID 32 (R): C 178.177 178.177 173.815 4.362 RESID 32 (R): CA 55.156 55.156 55.638 -0.482 RESID 32 (R): CB 33.091 33.091 34.231 -1.140 RESID 32 (R): H 7.893 7.893 7.940 -0.047 RESID 33 (C): N 119.494 119.494 120.030 -0.536 RESID 33 (C): HA 4.952 4.952 4.713 0.239 RESID 33 (C): C 176.223 176.223 174.427 1.796 RESID 33 (C): CA 58.307 58.307 57.865 0.442 RESID 33 (C): CB 28.751 28.751 29.281 -0.530 RESID 33 (C): H 8.161 8.161 8.813 -0.652 RESID 34 (H): N 126.786 126.786 126.315 0.471 RESID 34 (H): HA 5.022 5.022 4.529 0.493 RESID 34 (H): C 176.224 176.224 173.769 2.455 RESID 34 (H): CA 56.698 56.698 56.789 -0.091 RESID 34 (H): CB 33.309 33.309 32.025 1.284 RESID 34 (H): H 8.325 8.325 8.839 -0.514 RESID 35 (S): N 113.132 113.132 114.782 -1.650 RESID 35 (S): HA 5.264 5.264 5.147 0.117 RESID 35 (S): C 179.093 179.093 172.505 6.588 RESID 35 (S): CA 59.951 59.951 56.997 2.954 RESID 35 (S): CB 65.754 65.754 64.847 0.907 RESID 35 (S): H 8.489 8.489 8.057 0.432 RESID 36 (I): N 119.607 119.607 124.483 -4.876 RESID 36 (I): HA 5.369 5.369 4.505 0.864 RESID 36 (I): C 176.313 176.313 173.753 2.560 RESID 36 (I): CA 60.494 60.494 60.404 0.090 RESID 36 (I): CB 45.770 45.770 42.732 3.038 RESID 36 (I): H 8.579 8.579 8.868 -0.289 RESID 37 (R): N 126.328 126.328 124.899 1.429 RESID 37 (R): HA 4.959 4.959 4.793 0.166 RESID 37 (R): C 176.785 176.785 174.047 2.738 RESID 37 (R): CA 56.114 56.114 55.321 0.793 RESID 37 (R): CB 34.334 34.334 33.965 0.369 RESID 37 (R): H 9.342 9.342 8.823 0.519 RESID 38 (V): N 125.466 125.466 127.698 -2.232 RESID 38 (V): HA 4.324 4.324 4.512 -0.188 RESID 38 (V): C 175.196 175.196 176.083 -0.887 RESID 38 (V): CA 62.436 62.436 61.349 1.087 RESID 38 (V): CB 31.674 31.674 32.043 -0.369 RESID 38 (V): H 9.122 9.122 8.974 0.148 RESID 39 (E): N 128.582 128.582 127.712 0.870 RESID 39 (E): HA 4.084 4.084 4.279 -0.195 RESID 39 (E): C 175.200 175.200 176.095 -0.895 RESID 39 (E): CA 58.498 58.498 58.091 0.407 RESID 39 (E): CB 31.830 31.830 31.108 0.722 RESID 39 (E): H 8.258 8.258 8.606 -0.348 RESID 40 (S): N 108.412 108.412 110.148 -1.736 RESID 40 (S): HA 4.343 4.343 4.491 -0.148 RESID 40 (S): C 178.000 178.000 173.339 4.661 RESID 40 (S): CA 57.623 57.623 57.794 -0.171 RESID 40 (S): CB 64.539 64.539 64.552 -0.013 RESID 40 (S): H 7.753 7.753 7.388 0.365 RESID 41 (G): N 109.451 109.451 111.837 -2.386 RESID 41 (G): C 179.855 179.855 172.550 7.305 RESID 41 (G): CA 44.884 44.884 44.775 0.109 RESID 41 (G): H 8.714 8.714 8.536 0.178 RESID 42 (C): N 112.295 112.295 119.307 -7.012 RESID 42 (C): HA 4.934 4.934 5.387 -0.453 RESID 42 (C): C 178.663 178.663 173.289 5.374 RESID 42 (C): CA 56.877 56.877 56.997 -0.120 RESID 42 (C): CB 31.679 31.679 30.185 1.494 RESID 42 (C): H 7.794 7.794 8.515 -0.721 RESID 43 (F): N 118.841 118.841 125.351 -6.510 RESID 43 (F): HA 5.124 5.124 4.845 0.279 RESID 43 (F): C 178.045 178.045 172.961 5.084 RESID 43 (F): CA 56.490 56.490 57.046 -0.556 RESID 43 (F): CB 44.957 44.957 43.921 1.036 RESID 43 (F): H 8.509 8.509 9.253 -0.744 RESID 44 (M): N 119.494 119.494 126.885 -7.391 RESID 44 (M): HA 5.442 5.442 5.109 0.333 RESID 44 (M): C 174.336 174.336 173.941 0.395 RESID 44 (M): CA 52.992 52.992 53.930 -0.938 RESID 44 (M): CB 33.835 33.835 35.206 -1.371 RESID 44 (M): H 9.110 9.110 8.330 0.780 RESID 45 (V): N 117.666 117.666 121.880 -4.214 RESID 45 (V): HA 5.387 5.387 4.837 0.550 RESID 45 (V): C 177.844 177.844 173.888 3.956 RESID 45 (V): CA 59.633 59.633 60.029 -0.396 RESID 45 (V): CB 34.280 34.280 34.154 0.126 RESID 45 (V): H 9.345 9.345 8.853 0.492 RESID 46 (Y): N 117.876 117.876 123.903 -6.027 RESID 46 (Y): HA 6.005 6.005 5.244 0.761 RESID 46 (Y): C 173.152 173.152 175.362 -2.210 RESID 46 (Y): CA 56.683 56.683 57.387 -0.704 RESID 46 (Y): CB 41.025 41.025 41.991 -0.966 RESID 46 (Y): H 8.145 8.145 9.388 -1.243 RESID 47 (D): N 119.783 119.783 123.418 -3.635 RESID 47 (D): HA 4.885 4.885 4.711 0.174 RESID 47 (D): C 176.040 176.040 176.314 -0.274 RESID 47 (D): CA 53.826 53.826 54.902 -1.076 RESID 47 (D): CB 41.067 41.067 41.767 -0.700 RESID 47 (D): H 8.690 8.690 8.794 -0.104 RESID 48 (R): N 116.008 116.008 118.007 -1.999 RESID 48 (R): HA 4.738 4.738 4.686 0.052 RESID 48 (R): C 175.495 175.495 174.935 0.560 RESID 48 (R): CA 54.345 54.345 53.897 0.448 RESID 48 (R): CB 34.662 34.662 34.163 0.498 RESID 48 (R): H 7.627 7.627 8.156 -0.529 RESID 49 (T): N 110.526 110.526 113.491 -2.965 RESID 49 (T): HA 3.790 3.790 4.134 -0.344 RESID 49 (T): C 176.951 176.951 174.282 2.669 RESID 49 (T): CA 62.112 62.112 62.813 -0.701 RESID 49 (T): CB 70.189 70.189 69.114 1.075 RESID 49 (T): H 8.173 8.173 8.319 -0.146 RESID 50 (N): N 112.515 112.515 117.425 -4.910 RESID 50 (N): HA 3.249 3.249 3.615 -0.366 RESID 50 (N): C 178.172 178.172 173.426 4.746 RESID 50 (N): CA 54.377 54.377 53.586 0.791 RESID 50 (N): CB 36.907 36.907 36.510 0.397 RESID 50 (N): H 9.654 9.654 8.142 1.512 RESID 51 (F): N 110.557 110.557 109.005 1.552 RESID 51 (F): HA 2.650 2.650 2.804 -0.154 RESID 51 (F): C 176.292 176.292 174.334 1.958 RESID 51 (F): CA 55.668 55.668 57.867 -2.199 RESID 51 (F): CB 35.932 35.932 34.976 0.956 RESID 51 (F): H 7.568 7.568 7.370 0.198 RESID 52 (M): N 117.547 117.547 116.698 0.849 RESID 52 (M): HA 4.859 4.859 4.978 -0.119 RESID 52 (M): C 177.399 177.399 175.318 2.081 RESID 52 (M): CA 53.946 53.946 54.811 -0.865 RESID 52 (M): CB 35.335 35.335 37.346 -2.011 RESID 52 (M): H 6.355 6.355 7.549 -1.194 RESID 53 (G): N 103.445 103.445 106.735 -3.290 RESID 53 (G): C 175.327 175.327 173.739 1.588 RESID 53 (G): CA 44.583 44.583 44.690 -0.107 RESID 53 (G): H 8.256 8.256 8.556 -0.300 RESID 54 (R): N 124.195 124.195 121.918 2.277 RESID 54 (R): HA 4.162 4.162 4.053 0.110 RESID 54 (R): C 177.235 177.235 175.863 1.372 RESID 54 (R): CA 57.200 57.200 57.293 -0.093 RESID 54 (R): CB 31.215 31.215 30.396 0.819 RESID 54 (R): H 9.034 9.034 8.672 0.362 RESID 55 (Q): N 118.867 118.867 122.364 -3.497 RESID 55 (Q): HA 5.019 5.019 4.754 0.265 RESID 55 (Q): C 176.166 176.166 174.967 1.199 RESID 55 (Q): CA 53.114 53.114 54.559 -1.445 RESID 55 (Q): CB 31.471 31.471 30.578 0.893 RESID 55 (Q): H 7.657 7.657 8.181 -0.524 RESID 56 (Y): N 117.323 117.323 122.465 -5.142 RESID 56 (Y): HA 4.450 4.450 4.755 -0.305 RESID 56 (Y): C 177.276 177.276 174.280 2.996 RESID 56 (Y): CA 57.213 57.213 56.944 0.269 RESID 56 (Y): CB 41.560 41.560 41.922 -0.362 RESID 56 (Y): H 8.704 8.704 8.861 -0.157 RESID 57 (F): N 125.557 125.557 123.230 2.327 RESID 57 (F): HA 5.217 5.217 4.959 0.258 RESID 57 (F): C 176.412 176.412 174.214 2.198 RESID 57 (F): CA 58.371 58.371 56.166 2.205 RESID 57 (F): CB 40.989 40.989 39.430 1.559 RESID 57 (F): H 8.600 8.600 8.580 0.020 RESID 58 (L): N 129.141 129.141 126.232 2.909 RESID 58 (L): HA 4.355 4.355 4.352 0.003 RESID 58 (L): C 177.356 177.356 175.828 1.528 RESID 58 (L): CA 53.850 53.850 53.596 0.253 RESID 58 (L): CB 44.886 44.886 44.705 0.181 RESID 58 (L): H 8.969 8.969 9.053 -0.084 RESID 59 (R): N 118.569 118.569 121.318 -2.749 RESID 59 (R): HA 4.563 4.563 5.018 -0.455 RESID 59 (R): C 175.341 175.341 175.348 -0.007 RESID 59 (R): CA 53.734 53.734 53.629 0.105 RESID 59 (R): CB 32.396 32.396 33.243 -0.847 RESID 59 (R): H 7.107 7.107 7.896 -0.789 RESID 60 (R): N 121.635 121.635 123.268 -1.633 RESID 60 (R): HA 3.965 3.965 3.906 0.059 RESID 60 (R): C 175.525 175.525 175.414 0.111 RESID 60 (R): CA 57.954 57.954 57.608 0.346 RESID 60 (R): CB 30.890 30.890 30.066 0.824 RESID 60 (R): H 8.258 8.258 8.152 0.106 RESID 61 (G): N 112.955 112.955 114.216 -1.261 RESID 61 (G): C 180.518 180.518 171.716 8.802 RESID 61 (G): CA 44.678 44.678 44.737 -0.059 RESID 61 (G): H 8.706 8.706 8.047 0.659 RESID 62 (E): N 117.563 117.563 120.063 -2.500 RESID 62 (E): HA 4.549 4.549 4.560 -0.011 RESID 62 (E): C 176.249 176.249 175.242 1.007 RESID 62 (E): CA 55.813 55.813 54.279 1.534 RESID 62 (E): CB 32.844 32.844 30.864 1.980 RESID 62 (E): H 8.161 8.161 8.253 -0.092 RESID 63 (Y): N 119.057 119.057 125.065 -6.008 RESID 63 (Y): HA 5.176 5.176 4.914 0.262 RESID 63 (Y): CA 55.273 55.273 55.908 -0.635 RESID 63 (Y): CB 38.048 38.048 39.587 -1.539 RESID 63 (Y): H 8.827 8.827 8.709 0.118 RESID 64 (P): HA 3.684 3.684 3.924 -0.240 RESID 64 (P): CA 64.970 64.970 63.707 1.263 RESID 64 (P): CB 32.135 32.135 32.208 -0.073 RESID 65 (D): N 118.810 118.810 114.442 4.368 RESID 65 (D): HA 5.047 5.047 5.138 -0.091 RESID 65 (D): C 174.175 174.175 175.130 -0.955 RESID 65 (D): CA 53.574 53.574 52.484 1.090 RESID 65 (D): CB 39.805 39.805 42.679 -2.874 RESID 65 (D): H 8.600 8.600 7.678 0.922 RESID 66 (Y): N 119.662 119.662 118.353 1.309 RESID 66 (Y): HA 4.401 4.401 4.810 -0.409 RESID 66 (Y): C 175.431 175.431 174.175 1.256 RESID 66 (Y): CA 60.973 60.973 57.702 3.272 RESID 66 (Y): CB 38.024 38.024 39.272 -1.248 RESID 66 (Y): H 6.530 6.530 7.903 -1.373 RESID 67 (M): N 121.502 121.502 119.941 1.561 RESID 67 (M): HA 3.626 3.626 4.165 -0.539 RESID 67 (M): C 172.742 172.742 177.143 -4.401 RESID 67 (M): CA 59.998 59.998 56.636 3.362 RESID 67 (M): CB 32.064 32.064 33.285 -1.221 RESID 67 (M): H 8.299 8.299 7.976 0.323 RESID 68 (R): N 116.824 116.824 115.202 1.622 RESID 68 (R): HA 4.155 4.155 4.357 -0.202 RESID 68 (R): C 171.982 171.982 176.686 -4.704 RESID 68 (R): CA 58.600 58.600 57.941 0.659 RESID 68 (R): CB 31.056 31.056 29.184 1.872 RESID 68 (R): H 6.919 6.919 8.309 -1.390 RESID 69 (T): N 111.292 111.292 113.910 -2.618 RESID 69 (T): HA 4.101 4.101 4.179 -0.078 RESID 69 (T): C 174.584 174.584 175.424 -0.840 RESID 69 (T): CA 65.512 65.512 64.269 1.243 RESID 69 (T): CB 68.821 68.821 68.851 -0.030 RESID 69 (T): H 8.020 8.020 7.973 0.047 RESID 70 (M): N 117.481 117.481 118.227 -0.746 RESID 70 (M): HA 4.496 4.496 4.454 0.042 RESID 70 (M): C 175.015 175.015 176.362 -1.347 RESID 70 (M): CA 56.029 56.029 56.095 -0.066 RESID 70 (M): CB 33.013 33.013 33.786 -0.773 RESID 70 (M): H 8.315 8.315 7.605 0.710 RESID 71 (G): N 108.537 108.537 108.087 0.450 RESID 71 (G): C 176.534 176.534 173.375 3.159 RESID 71 (G): CA 47.209 47.209 44.886 2.323 RESID 71 (G): H 7.352 7.352 7.751 -0.399 RESID 72 (M): N 118.363 118.363 117.898 0.465 RESID 72 (M): HA 4.375 4.375 4.782 -0.407 RESID 72 (M): C 176.034 176.034 175.851 0.183 RESID 72 (M): CA 55.884 55.884 54.151 1.733 RESID 72 (M): CB 35.756 35.756 34.722 1.034 RESID 72 (M): H 7.888 7.888 7.554 0.334 RESID 73 (N): N 119.052 119.052 121.371 -2.319 RESID 73 (N): HA 4.721 4.721 4.904 -0.183 RESID 73 (N): C 177.307 177.307 174.039 3.268 RESID 73 (N): CA 53.866 53.866 52.961 0.905 RESID 73 (N): CB 39.872 39.872 38.573 1.299 RESID 73 (N): H 8.956 8.956 8.692 0.264 RESID 74 (D): N 118.536 118.536 116.400 2.136 RESID 74 (D): HA 4.876 4.876 4.705 0.171 RESID 74 (D): C 177.595 177.595 174.380 3.215 RESID 74 (D): CA 52.546 52.546 53.761 -1.215 RESID 74 (D): CB 44.043 44.043 41.956 2.087 RESID 74 (D): H 7.831 7.831 7.476 0.355 RESID 75 (C): N 116.378 116.378 116.654 -0.276 RESID 75 (C): HA 4.661 4.661 5.155 -0.494 RESID 75 (C): C 177.301 177.301 175.078 2.223 RESID 75 (C): CA 58.072 58.072 56.789 1.283 RESID 75 (C): CB 29.613 29.613 30.386 -0.773 RESID 75 (C): H 8.527 8.527 8.604 -0.077 RESID 76 (V): N 116.516 116.516 118.928 -2.412 RESID 76 (V): HA 3.910 3.910 4.157 -0.247 RESID 76 (V): C 175.906 175.906 176.099 -0.193 RESID 76 (V): CA 63.823 63.823 62.939 0.884 RESID 76 (V): CB 32.705 32.705 32.187 0.519 RESID 76 (V): H 7.296 7.296 8.339 -1.043 RESID 77 (R): N 120.435 120.435 122.092 -1.657 RESID 77 (R): HA 4.380 4.380 4.557 -0.177 RESID 77 (R): C 175.519 175.519 176.253 -0.734 RESID 77 (R): CA 55.408 55.408 56.343 -0.934 RESID 77 (R): CB 34.212 34.212 32.276 1.936 RESID 77 (R): H 8.923 8.923 8.729 0.194 RESID 78 (S): N 110.315 110.315 114.206 -3.891 RESID 78 (S): HA 4.533 4.533 5.456 -0.923 RESID 78 (S): C 177.603 177.603 172.580 5.023 RESID 78 (S): CA 59.512 59.512 56.898 2.614 RESID 78 (S): CB 65.883 65.883 66.174 -0.291 RESID 78 (S): H 8.100 8.100 8.075 0.025 RESID 79 (C): N 112.901 112.901 117.578 -4.677 RESID 79 (C): HA 6.317 6.317 5.499 0.818 RESID 79 (C): C 179.601 179.601 172.383 7.218 RESID 79 (C): CA 56.479 56.479 57.209 -0.730 RESID 79 (C): CB 32.350 32.350 31.753 0.597 RESID 79 (C): H 9.438 9.438 9.203 0.235 RESID 80 (R): N 122.877 122.877 123.557 -0.680 RESID 80 (R): HA 5.027 5.027 4.892 0.135 RESID 80 (R): C 176.888 176.888 173.770 3.118 RESID 80 (R): CA 54.686 54.686 54.561 0.125 RESID 80 (R): CB 34.686 34.686 34.870 -0.184 RESID 80 (R): H 10.005 10.005 9.168 0.837 RESID 81 (M): N 125.699 125.699 124.972 0.727 RESID 81 (M): HA 3.494 3.494 4.614 -1.120 RESID 81 (M): C 176.369 176.369 174.782 1.587 RESID 81 (M): CA 55.587 55.587 54.868 0.719 RESID 81 (M): CB 34.241 34.241 35.585 -1.344 RESID 81 (M): H 9.198 9.198 9.634 -0.436 RESID 82 (I): N 131.119 131.119 127.620 3.499 RESID 82 (I): HA 4.034 4.034 4.287 -0.253 RESID 82 (I): CA 58.850 58.850 58.215 0.635 RESID 82 (I): CB 38.193 38.193 37.589 0.604 RESID 82 (I): H 7.744 7.744 8.464 -0.720 RESID 83 (P): HA 4.201 4.201 4.243 -0.042 RESID 83 (P): C 176.434 176.434 176.521 -0.087 RESID 83 (P): CA 62.426 62.426 63.092 -0.666 RESID 83 (P): CB 32.394 32.394 32.340 0.054 RESID 84 (L): N 120.509 120.509 124.467 -3.958 RESID 84 (L): HA 4.240 4.240 4.268 -0.028 RESID 84 (L): C 174.899 174.899 175.634 -0.735 RESID 84 (L): CA 54.527 54.527 53.929 0.598 RESID 84 (L): CB 41.560 41.560 40.424 1.136 RESID 84 (L): H 7.873 7.873 8.218 -0.345 RESID 85 (H): N 125.245 125.245 119.077 6.168 RESID 85 (H): HA 4.584 4.584 4.693 -0.109 RESID 85 (H): CA 56.167 56.167 54.912 1.255 RESID 85 (H): CB 32.644 32.644 31.384 1.260 RESID 85 (H): H 8.600 8.600 7.602 0.998 RESID 86 (H): HA 4.761 4.761 4.595 0.166 RESID 86 (H): C 177.250 177.250 174.682 2.568 RESID 86 (H): CA 54.709 54.709 55.470 -0.761 RESID 86 (H): CB 29.670 29.670 30.093 -0.423 RESID 86 (H): H 8.500 8.500 8.817 -0.317 RESID 87 (G): N 107.909 107.909 110.367 -2.458 RESID 87 (G): C 178.627 178.627 174.001 4.626 RESID 87 (G): CA 44.861 44.861 44.785 0.076 RESID 87 (G): H 6.662 6.662 8.443 -1.781 RESID 88 (S): N 116.742 116.742 116.362 0.380 RESID 88 (S): HA 4.528 4.528 4.730 -0.202 RESID 88 (S): C 178.527 178.527 173.068 5.459 RESID 88 (S): CA 58.279 58.279 57.634 0.645 RESID 88 (S): CB 64.360 64.360 65.690 -1.330 RESID 88 (S): H 8.235 8.235 8.001 0.234 RESID 89 (F): N 119.985 119.985 122.933 -2.948 RESID 89 (F): HA 4.568 4.568 5.133 -0.565 RESID 89 (F): C 176.551 176.551 175.484 1.067 RESID 89 (F): CA 56.735 56.735 57.431 -0.696 RESID 89 (F): CB 41.321 41.321 41.798 -0.477 RESID 89 (F): H 8.478 8.478 8.735 -0.257 RESID 90 (K): N 122.179 122.179 127.500 -5.321 RESID 90 (K): HA 5.156 5.156 4.833 0.323 RESID 90 (K): C 177.501 177.501 173.768 3.733 RESID 90 (K): CA 57.812 57.812 56.688 1.124 RESID 90 (K): CB 35.701 35.701 36.408 -0.707 RESID 90 (K): H 9.130 9.130 8.825 0.305 RESID 91 (M): N 127.037 127.037 126.545 0.492 RESID 91 (M): HA 4.835 4.835 4.800 0.035 RESID 91 (M): C 179.276 179.276 174.060 5.216 RESID 91 (M): CA 54.527 54.527 53.883 0.644 RESID 91 (M): CB 36.920 36.920 36.003 0.917 RESID 91 (M): H 9.202 9.202 8.870 0.332 RESID 92 (R): N 121.520 121.520 126.323 -4.803 RESID 92 (R): HA 4.868 4.868 4.540 0.328 RESID 92 (R): C 177.432 177.432 174.828 2.604 RESID 92 (R): CA 54.998 54.998 55.420 -0.422 RESID 92 (R): CB 34.485 34.485 31.742 2.743 RESID 92 (R): H 8.776 8.776 9.070 -0.294 RESID 93 (L): N 124.749 124.749 124.916 -0.167 RESID 93 (L): HA 4.275 4.275 4.532 -0.257 RESID 93 (L): C 176.662 176.662 175.500 1.162 RESID 93 (L): CA 53.696 53.696 53.750 -0.054 RESID 93 (L): CB 44.890 44.890 44.595 0.295 RESID 93 (L): H 8.841 8.841 8.690 0.151 RESID 94 (Y): N 116.673 116.673 121.173 -4.500 RESID 94 (Y): HA 5.424 5.424 4.933 0.491 RESID 94 (Y): C 175.232 175.232 175.570 -0.338 RESID 94 (Y): CA 57.061 57.061 57.177 -0.116 RESID 94 (Y): CB 40.363 40.363 41.824 -1.461 RESID 94 (Y): H 8.161 8.161 9.026 -0.865 RESID 95 (E): N 121.556 121.556 123.600 -2.044 RESID 95 (E): HA 4.034 4.034 4.306 -0.272 RESID 95 (E): C 174.587 174.587 176.601 -2.014 RESID 95 (E): CA 58.960 58.960 58.557 0.403 RESID 95 (E): CB 33.524 33.524 30.284 3.240 RESID 95 (E): H 8.537 8.537 8.473 0.064 RESID 96 (H): N 113.214 113.214 117.024 -3.810 RESID 96 (H): HA 5.306 5.306 4.780 0.526 RESID 96 (H): C 175.830 175.830 175.776 0.054 RESID 96 (H): CA 53.146 53.146 53.934 -0.788 RESID 96 (H): CB 33.364 33.364 31.859 1.505 RESID 96 (H): H 8.154 8.154 7.676 0.478 RESID 97 (S): N 115.997 115.997 116.529 -0.532 RESID 97 (S): HA 4.196 4.196 4.629 -0.433 RESID 97 (S): C 177.588 177.588 174.729 2.859 RESID 97 (S): CA 59.180 59.180 60.559 -1.379 RESID 97 (S): CB 63.740 63.740 63.777 -0.037 RESID 97 (S): H 8.728 8.728 8.623 0.105 RESID 98 (D): N 116.560 116.560 120.925 -4.365 RESID 98 (D): HA 3.965 3.965 4.260 -0.295 RESID 98 (D): C 176.991 176.991 175.710 1.281 RESID 98 (D): CA 56.873 56.873 56.959 -0.086 RESID 98 (D): CB 39.514 39.514 39.585 -0.071 RESID 98 (D): H 9.714 9.714 8.654 1.060 RESID 99 (M): N 112.109 112.109 119.778 -7.669 RESID 99 (M): HA 2.689 2.689 3.954 -1.265 RESID 99 (M): C 176.133 176.133 174.780 1.353 RESID 99 (M): CA 56.596 56.596 55.022 1.574 RESID 99 (M): CB 27.203 27.203 34.101 -6.898 RESID 99 (M): H 8.425 8.425 7.874 0.551 RESID 100 (G): N 104.572 104.572 107.572 -3.000 RESID 100 (G): C 177.855 177.855 174.233 3.622 RESID 100 (G): CA 44.345 44.345 43.769 0.577 RESID 100 (G): H 6.670 6.670 7.559 -0.889 RESID 101 (G): N 105.792 105.792 107.938 -2.146 RESID 101 (G): C 177.525 177.525 173.913 3.612 RESID 101 (G): CA 45.106 45.106 44.336 0.770 RESID 101 (G): H 8.446 8.446 8.102 0.344 RESID 102 (R): N 121.688 121.688 122.052 -0.364 RESID 102 (R): HA 3.998 3.998 4.379 -0.381 RESID 102 (R): C 177.803 177.803 176.123 1.680 RESID 102 (R): CA 58.368 58.368 55.352 3.016 RESID 102 (R): CB 31.684 31.684 31.234 0.450 RESID 102 (R): H 8.785 8.785 8.094 0.691 RESID 103 (M): N 122.371 122.371 121.504 0.867 RESID 103 (M): HA 4.754 4.754 4.871 -0.117 RESID 103 (M): C 175.490 175.490 175.197 0.293 RESID 103 (M): CA 53.993 53.993 54.336 -0.343 RESID 103 (M): CB 34.860 34.860 33.190 1.670 RESID 103 (M): H 7.905 7.905 8.362 -0.457 RESID 104 (M): N 127.629 127.629 123.416 4.213 RESID 104 (M): HA 4.318 4.318 4.474 -0.156 RESID 104 (M): C 177.870 177.870 174.611 3.259 RESID 104 (M): CA 54.080 54.080 54.485 -0.405 RESID 104 (M): CB 35.315 35.315 35.358 -0.043 RESID 104 (M): H 8.796 8.796 8.217 0.579 RESID 105 (E): N 123.753 123.753 122.519 1.234 RESID 105 (E): HA 4.846 4.846 4.870 -0.024 RESID 105 (E): C 176.871 176.871 175.522 1.349 RESID 105 (E): CA 55.688 55.688 55.418 0.270 RESID 105 (E): CB 33.515 33.515 31.478 2.037 RESID 105 (E): H 8.467 8.467 8.386 0.081 RESID 106 (L): N 125.076 125.076 125.934 -0.858 RESID 106 (L): HA 4.888 4.888 4.891 -0.003 RESID 106 (L): C 175.666 175.666 175.286 0.380 RESID 106 (L): CA 54.900 54.900 54.801 0.099 RESID 106 (L): CB 46.797 46.797 44.858 1.939 RESID 106 (L): H 8.933 8.933 8.820 0.113 RESID 107 (M): N 120.889 120.889 124.206 -3.317 RESID 107 (M): HA 5.152 5.152 4.747 0.405 RESID 107 (M): C 177.873 177.873 174.958 2.915 RESID 107 (M): CA 55.430 55.430 56.352 -0.922 RESID 107 (M): CB 35.107 35.107 33.961 1.146 RESID 107 (M): H 9.099 9.099 8.793 0.306 RESID 108 (D): N 120.261 120.261 118.604 1.657 RESID 108 (D): HA 4.449 4.449 4.762 -0.313 RESID 108 (D): C 178.998 178.998 175.115 3.883 RESID 108 (D): CA 51.953 51.953 51.964 -0.011 RESID 108 (D): CB 43.335 43.335 41.962 1.373 RESID 108 (D): H 7.874 7.874 7.846 0.028 RESID 109 (D): N 115.191 115.191 119.065 -3.874 RESID 109 (D): HA 4.838 4.838 4.816 0.022 RESID 109 (D): C 174.768 174.768 175.835 -1.067 RESID 109 (D): CA 55.106 55.106 53.989 1.117 RESID 109 (D): CB 41.058 41.058 41.690 -0.632 RESID 109 (D): H 8.065 8.065 8.427 -0.362 RESID 110 (C): N 120.716 120.716 123.174 -2.458 RESID 110 (C): HA 5.139 5.139 4.848 0.291 RESID 110 (C): CA 55.817 55.817 55.505 0.312 RESID 110 (C): CB 29.730 29.730 29.532 0.198 RESID 110 (C): H 9.583 9.583 8.660 0.923 RESID 111 (P): HA 3.971 3.971 4.054 -0.083 RESID 111 (P): CA 64.144 64.144 64.164 -0.020 RESID 111 (P): CB 31.909 31.909 32.192 -0.283 RESID 112 (N): N 116.300 116.300 115.894 0.406 RESID 112 (N): HA 4.775 4.775 4.823 -0.048 RESID 112 (N): C 175.948 175.948 175.274 0.674 RESID 112 (N): CA 54.121 54.121 52.281 1.840 RESID 112 (N): CB 38.709 38.709 39.218 -0.509 RESID 112 (N): H 7.385 7.385 7.819 -0.434 RESID 113 (L): N 129.895 129.895 123.157 6.738 RESID 113 (L): HA 4.157 4.157 3.800 0.357 RESID 113 (L): C 173.709 173.709 178.182 -4.473 RESID 113 (L): CA 58.889 58.889 57.862 1.027 RESID 113 (L): CB 42.451 42.451 42.289 0.162 RESID 113 (L): H 8.154 8.154 8.378 -0.224 RESID 114 (M): N 120.939 120.939 118.014 2.925 RESID 114 (M): HA 4.204 4.204 4.040 0.164 RESID 114 (M): C 171.942 171.942 177.555 -5.613 RESID 114 (M): CA 58.354 58.354 58.416 -0.062 RESID 114 (M): CB 31.118 31.118 32.167 -1.049 RESID 114 (M): H 8.421 8.421 8.024 0.397 RESID 115 (D): N 119.204 119.204 117.399 1.805 RESID 115 (D): HA 4.273 4.273 4.501 -0.228 RESID 115 (D): C 174.228 174.228 177.556 -3.328 RESID 115 (D): CA 56.737 56.737 56.015 0.722 RESID 115 (D): CB 40.621 40.621 41.090 -0.469 RESID 115 (D): H 7.695 7.695 7.617 0.078 RESID 116 (R): N 116.937 116.937 118.976 -2.039 RESID 116 (R): HA 4.058 4.058 4.153 -0.095 RESID 116 (R): C 174.084 174.084 177.904 -3.820 RESID 116 (R): CA 57.839 57.839 58.191 -0.352 RESID 116 (R): CB 32.099 32.099 30.303 1.796 RESID 116 (R): H 7.118 7.118 7.321 -0.203 RESID 117 (F): N 113.914 113.914 116.886 -2.972 RESID 117 (F): HA 5.125 5.125 4.758 0.367 RESID 117 (F): C 175.681 175.681 175.206 0.475 RESID 117 (F): CA 57.040 57.040 56.447 0.593 RESID 117 (F): CB 41.881 41.881 38.527 3.354 RESID 117 (F): H 8.641 8.641 7.493 1.148 RESID 118 (N): N 117.137 117.137 114.494 2.643 RESID 118 (N): HA 4.846 4.846 4.544 0.302 RESID 118 (N): C 177.553 177.553 174.796 2.757 RESID 118 (N): CA 55.038 55.038 54.515 0.523 RESID 118 (N): CB 38.049 38.049 36.229 1.820 RESID 118 (N): H 8.478 8.478 8.030 0.448 RESID 119 (M): N 114.316 114.316 118.037 -3.721 RESID 119 (M): HA 4.386 4.386 4.690 -0.304 RESID 119 (M): C 178.321 178.321 173.713 4.608 RESID 119 (M): CA 55.950 55.950 54.794 1.156 RESID 119 (M): CB 37.233 37.233 34.670 2.563 RESID 119 (M): H 7.286 7.286 7.291 -0.005 RESID 120 (S): N 111.310 111.310 118.314 -7.004 RESID 120 (S): HA 4.682 4.682 4.932 -0.250 RESID 120 (S): C 179.047 179.047 172.805 6.242 RESID 120 (S): CA 57.435 57.435 58.023 -0.588 RESID 120 (S): CB 65.594 65.594 64.578 1.016 RESID 120 (S): H 8.361 8.361 8.351 0.010 RESID 121 (D): N 120.422 120.422 121.698 -1.276 RESID 121 (D): HA 5.082 5.082 5.791 -0.709 RESID 121 (D): C 177.532 177.532 175.053 2.479 RESID 121 (D): CA 53.630 53.630 53.448 0.182 RESID 121 (D): CB 43.513 43.513 43.175 0.338 RESID 121 (D): H 6.829 6.829 7.414 -0.585 RESID 122 (F): N 120.611 120.611 121.207 -0.596 RESID 122 (F): HA 4.695 4.695 5.148 -0.453 RESID 122 (F): C 177.316 177.316 176.015 1.301 RESID 122 (F): CA 57.660 57.660 55.997 1.663 RESID 122 (F): CB 40.871 40.871 41.072 -0.201 RESID 122 (F): H 8.376 8.376 8.699 -0.323 RESID 123 (H): N 116.193 116.193 120.737 -4.544 RESID 123 (H): HA 4.765 4.765 4.939 -0.174 RESID 123 (H): C 176.431 176.431 174.857 1.574 RESID 123 (H): CA 57.604 57.604 56.765 0.839 RESID 123 (H): CB 33.280 33.280 30.966 2.314 RESID 123 (H): H 7.577 7.577 9.330 -1.753 RESID 124 (S): N 107.332 107.332 112.747 -5.415 RESID 124 (S): HA 4.698 4.698 5.106 -0.408 RESID 124 (S): C 178.179 178.179 172.565 5.614 RESID 124 (S): CA 59.556 59.556 57.812 1.744 RESID 124 (S): CB 65.667 65.667 64.806 0.861 RESID 124 (S): H 8.256 8.256 8.402 -0.146 RESID 125 (C): N 113.874 113.874 122.701 -8.827 RESID 125 (C): HA 5.551 5.551 5.465 0.086 RESID 125 (C): C 179.655 179.655 172.637 7.018 RESID 125 (C): CA 57.871 57.871 57.961 -0.090 RESID 125 (C): CB 30.586 30.586 31.073 -0.487 RESID 125 (C): H 9.561 9.561 8.772 0.789 RESID 126 (H): N 124.829 124.829 122.703 2.126 RESID 126 (H): HA 5.481 5.481 5.397 0.084 RESID 126 (H): C 176.575 176.575 172.463 4.112 RESID 126 (H): CA 53.307 53.307 55.305 -1.998 RESID 126 (H): CB 35.123 35.123 33.947 1.176 RESID 126 (H): H 9.858 9.858 9.098 0.760 RESID 127 (V): N 128.620 128.620 125.669 2.951 RESID 127 (V): HA 3.874 3.874 4.082 -0.208 RESID 127 (V): C 176.660 176.660 174.392 2.268 RESID 127 (V): CA 63.485 63.485 61.293 2.192 RESID 127 (V): CB 30.999 30.999 33.219 -2.220 RESID 127 (V): H 9.408 9.408 8.129 1.279 RESID 128 (M): N 129.466 129.466 127.262 2.204 RESID 128 (M): HA 3.930 3.930 4.367 -0.437 RESID 128 (M): C 176.093 176.093 175.697 0.396 RESID 128 (M): CA 58.109 58.109 57.014 1.095 RESID 128 (M): CB 34.019 34.019 33.444 0.575 RESID 128 (M): H 7.906 7.906 8.448 -0.542 RESID 129 (D): N 116.435 116.435 115.753 0.682 RESID 129 (D): HA 4.832 4.832 4.597 0.235 RESID 129 (D): C 174.959 174.959 174.532 0.427 RESID 129 (D): CA 54.180 54.180 54.163 0.017 RESID 129 (D): CB 45.131 45.131 42.710 2.421 RESID 129 (D): H 8.349 8.349 7.605 0.744 RESID 130 (G): N 113.062 113.062 107.439 5.623 RESID 130 (G): C 183.642 183.642 172.325 11.317 RESID 130 (G): CA 44.472 44.472 44.461 0.011 RESID 130 (G): H 8.479 8.479 8.357 0.122 RESID 131 (H): N 114.389 114.389 118.405 -4.016 RESID 131 (H): HA 5.002 5.002 5.190 -0.188 RESID 131 (H): C 176.470 176.470 173.911 2.559 RESID 131 (H): CA 56.318 56.318 55.361 0.957 RESID 131 (H): CB 34.035 34.035 32.822 1.213 RESID 131 (H): H 6.228 6.228 8.540 -2.312 RESID 132 (W): N 122.333 122.333 123.290 -0.957 RESID 132 (W): HA 5.135 5.135 5.014 0.121 RESID 132 (W): C 177.557 177.557 174.604 2.953 RESID 132 (W): CA 56.896 56.896 56.096 0.800 RESID 132 (W): CB 33.795 33.795 31.999 1.796 RESID 132 (W): H 8.838 8.838 9.169 -0.331 RESID 133 (L): N 121.883 121.883 124.832 -2.949 RESID 133 (L): HA 5.122 5.122 4.968 0.154 RESID 133 (L): C 176.457 176.457 175.028 1.429 RESID 133 (L): CA 53.536 53.536 53.445 0.091 RESID 133 (L): CB 46.570 46.570 43.626 2.944 RESID 133 (L): H 9.403 9.403 9.069 0.334 RESID 134 (V): N 123.013 123.013 126.483 -3.470 RESID 134 (V): HA 4.559 4.559 4.361 0.198 RESID 134 (V): C 177.780 177.780 174.400 3.380 RESID 134 (V): CA 60.949 60.949 61.390 -0.441 RESID 134 (V): CB 34.089 34.089 34.805 -0.716 RESID 134 (V): H 8.948 8.948 8.981 -0.033 RESID 135 (Y): N 122.405 122.405 124.706 -2.301 RESID 135 (Y): HA 5.540 5.540 4.774 0.766 RESID 135 (Y): C 172.456 172.456 175.666 -3.210 RESID 135 (Y): CA 55.997 55.997 56.909 -0.912 RESID 135 (Y): CB 39.745 39.745 40.487 -0.742 RESID 135 (Y): H 9.068 9.068 9.401 -0.333 RESID 136 (E): N 121.335 121.335 124.674 -3.339 RESID 136 (E): HA 4.103 4.103 4.311 -0.208 RESID 136 (E): C 176.022 176.022 176.700 -0.678 RESID 136 (E): CA 59.896 59.896 59.173 0.723 RESID 136 (E): CB 32.927 32.927 30.561 2.366 RESID 136 (E): H 9.360 9.360 8.378 0.982 RESID 137 (Q): N 111.530 111.530 116.879 -5.349 RESID 137 (Q): HA 4.967 4.967 4.675 0.292 RESID 137 (Q): CA 52.833 52.833 53.144 -0.311 RESID 137 (Q): CB 29.142 29.142 31.352 -2.210 RESID 137 (Q): H 7.808 7.808 8.039 -0.231 RESID 138 (P): HA 4.142 4.142 4.305 -0.163 RESID 138 (P): C 176.607 176.607 177.010 -0.403 RESID 138 (P): CA 62.461 62.461 63.156 -0.695 RESID 138 (P): CB 33.193 33.193 32.521 0.672 RESID 139 (N): N 113.240 113.240 116.262 -3.022 RESID 139 (N): HA 3.356 3.356 3.846 -0.490 RESID 139 (N): C 177.996 177.996 173.805 4.191 RESID 139 (N): CA 54.247 54.247 54.093 0.154 RESID 139 (N): CB 36.635 36.635 36.927 -0.292 RESID 139 (N): H 9.683 9.683 8.200 1.483 RESID 140 (Y): N 113.289 113.289 109.635 3.654 RESID 140 (Y): HA 2.760 2.760 3.347 -0.587 RESID 140 (Y): C 176.488 176.488 174.662 1.826 RESID 140 (Y): CA 55.296 55.296 58.069 -2.773 RESID 140 (Y): CB 33.960 33.960 34.820 -0.860 RESID 140 (Y): H 8.000 8.000 7.749 0.251 RESID 141 (T): N 108.766 108.766 109.508 -0.742 RESID 141 (T): HA 4.697 4.697 4.687 0.010 RESID 141 (T): C 178.578 178.578 173.983 4.595 RESID 141 (T): CA 60.128 60.128 60.919 -0.791 RESID 141 (T): CB 72.848 72.848 72.362 0.485 RESID 141 (T): H 6.280 6.280 8.159 -1.879 RESID 142 (G): N 106.121 106.121 107.674 -1.553 RESID 142 (G): C 177.117 177.117 173.329 3.788 RESID 142 (G): CA 44.167 44.167 44.651 -0.484 RESID 142 (G): H 8.285 8.285 8.347 -0.062 RESID 143 (R): N 120.212 120.212 121.669 -1.457 RESID 143 (R): HA 3.936 3.936 3.843 0.093 RESID 143 (R): C 177.580 177.580 176.016 1.564 RESID 143 (R): CA 58.120 58.120 56.777 1.343 RESID 143 (R): CB 31.156 31.156 29.643 1.513 RESID 143 (R): H 8.583 8.583 8.334 0.249 RESID 144 (Q): N 119.516 119.516 121.209 -1.693 RESID 144 (Q): HA 4.891 4.891 4.792 0.099 RESID 144 (Q): C 176.985 176.985 174.857 2.128 RESID 144 (Q): CA 53.322 53.322 54.255 -0.933 RESID 144 (Q): CB 32.645 32.645 29.833 2.812 RESID 144 (Q): H 7.552 7.552 7.871 -0.319 RESID 145 (F): N 114.745 114.745 120.265 -5.520 RESID 145 (F): HA 4.657 4.657 4.823 -0.166 RESID 145 (F): C 176.969 176.969 174.619 2.350 RESID 145 (F): CA 55.906 55.906 56.458 -0.552 RESID 145 (F): CB 42.267 42.267 42.705 -0.438 RESID 145 (F): H 8.696 8.696 8.665 0.031 RESID 146 (Y): N 124.271 124.271 126.531 -2.260 RESID 146 (Y): HA 5.274 5.274 5.088 0.186 RESID 146 (Y): C 176.212 176.212 174.255 1.957 RESID 146 (Y): CA 55.740 55.740 56.191 -0.451 RESID 146 (Y): CB 38.234 38.234 38.346 -0.112 RESID 146 (Y): H 8.915 8.915 9.172 -0.257 RESID 147 (L): N 103.207 103.207 130.100 -26.893 RESID 147 (L): HA 4.391 4.391 4.437 -0.046 RESID 147 (L): C 178.198 178.198 175.603 2.595 RESID 147 (L): CA 54.969 54.969 54.048 0.921 RESID 147 (L): CB 44.145 44.145 42.622 1.523 RESID 147 (L): H 9.229 9.229 9.106 0.123 RESID 148 (R): N 120.815 120.815 123.401 -2.586 RESID 148 (R): HA 4.579 4.579 5.156 -0.577 RESID 148 (R): CA 52.994 52.994 52.888 0.106 RESID 148 (R): CB 29.256 29.256 29.965 -0.709 RESID 148 (R): H 6.955 6.955 8.807 -1.852 RESID 149 (P): HA 4.186 4.186 4.264 -0.078 RESID 149 (P): C 175.154 175.154 177.031 -1.877 RESID 149 (P): CA 64.855 64.855 63.355 1.500 RESID 149 (P): CB 31.637 31.637 31.899 -0.262 RESID 150 (G): N 111.695 111.695 107.485 4.210 RESID 150 (G): C 179.740 179.740 171.936 7.804 RESID 150 (G): CA 44.613 44.613 44.426 0.187 RESID 150 (G): H 8.965 8.965 7.686 1.279 RESID 151 (E): N 118.822 118.822 120.162 -1.340 RESID 151 (E): HA 4.323 4.323 4.851 -0.528 RESID 151 (E): C 176.078 176.078 175.211 0.867 RESID 151 (E): CA 56.553 56.553 55.694 0.859 RESID 151 (E): CB 31.878 31.878 31.972 -0.094 RESID 151 (E): H 8.403 8.403 8.323 0.080 RESID 152 (Y): N 123.055 123.055 122.239 0.816 RESID 152 (Y): HA 4.740 4.740 4.966 -0.226 RESID 152 (Y): C 176.413 176.413 175.976 0.437 RESID 152 (Y): CA 56.970 56.970 57.408 -0.438 RESID 152 (Y): CB 38.774 38.774 41.407 -2.632 RESID 152 (Y): H 8.859 8.859 9.473 -0.614 RESID 153 (R): N 124.271 124.271 117.284 6.987 RESID 153 (R): HA 4.016 4.016 4.651 -0.635 RESID 153 (R): C 176.727 176.727 175.618 1.109 RESID 153 (R): CA 60.204 60.204 55.595 4.609 RESID 153 (R): CB 30.340 30.340 32.383 -2.043 RESID 153 (R): H 8.882 8.882 9.168 -0.286 RESID 154 (S): N 111.500 111.500 113.196 -1.696 RESID 154 (S): HA 5.194 5.194 4.593 0.601 RESID 154 (S): C 176.379 176.379 173.191 3.188 RESID 154 (S): CA 56.894 56.894 56.440 0.455 RESID 154 (S): CB 66.352 66.352 64.486 1.866 RESID 154 (S): H 8.070 8.070 7.836 0.234 RESID 155 (Y): N 119.386 119.386 121.719 -2.333 RESID 155 (Y): HA 1.163 1.163 3.213 -2.050 RESID 155 (Y): C 174.639 174.639 176.420 -1.781 RESID 155 (Y): CA 57.369 57.369 59.681 -2.312 RESID 155 (Y): CB 38.399 38.399 37.289 1.110 RESID 155 (Y): H 7.638 7.638 7.415 0.223 RESID 156 (N): N 119.038 119.038 114.298 4.740 RESID 156 (N): HA 4.120 4.120 4.502 -0.382 RESID 156 (N): C 172.889 172.889 175.212 -2.323 RESID 156 (N): CA 55.596 55.596 53.555 2.041 RESID 156 (N): CB 38.621 38.621 37.473 1.148 RESID 156 (N): H 6.819 6.819 7.900 -1.081 RESID 157 (D): N 118.338 118.338 121.019 -2.681 RESID 157 (D): HA 4.581 4.581 4.485 0.096 RESID 157 (D): C 173.908 173.908 176.822 -2.914 RESID 157 (D): CA 57.382 57.382 57.188 0.194 RESID 157 (D): CB 41.627 41.627 41.740 -0.113 RESID 157 (D): H 7.791 7.791 7.790 0.001 RESID 158 (W): N 114.610 114.610 119.548 -4.938 RESID 158 (W): HA 5.334 5.334 4.898 0.436 RESID 158 (W): C 175.711 175.711 176.420 -0.709 RESID 158 (W): CA 57.069 57.069 56.226 0.843 RESID 158 (W): CB 28.119 28.119 29.061 -0.942 RESID 158 (W): H 7.000 7.000 6.761 0.239 RESID 159 (G): N 108.647 108.647 108.313 0.334 RESID 159 (G): C 175.991 175.991 174.401 1.590 RESID 159 (G): CA 45.732 45.732 45.455 0.277 RESID 159 (G): H 7.588 7.588 7.923 -0.335 RESID 160 (G): N 107.348 107.348 106.351 0.997 RESID 160 (G): C 178.604 178.604 173.042 5.562 RESID 160 (G): CA 45.356 45.356 43.565 1.791 RESID 160 (G): H 7.326 7.326 7.910 -0.584 RESID 161 (V): N 118.047 118.047 115.090 2.957 RESID 161 (V): HA 4.252 4.252 4.265 -0.013 RESID 161 (V): C 175.118 175.118 176.072 -0.954 RESID 161 (V): CA 63.303 63.303 62.718 0.585 RESID 161 (V): CB 32.835 32.835 33.870 -1.036 RESID 161 (V): H 8.697 8.697 8.443 0.254 RESID 162 (T): N 111.630 111.630 110.008 1.622 RESID 162 (T): HA 3.659 3.659 4.331 -0.672 RESID 162 (T): C 179.191 179.191 173.956 5.235 RESID 162 (T): CA 59.431 59.431 60.797 -1.367 RESID 162 (T): CB 71.935 71.935 70.931 1.004 RESID 162 (T): H 7.864 7.864 7.452 0.412 RESID 163 (S): N 112.275 112.275 113.997 -1.722 RESID 163 (S): HA 4.018 4.018 4.788 -0.770 RESID 163 (S): C 178.307 178.307 174.269 4.038 RESID 163 (S): CA 57.968 57.968 56.897 1.071 RESID 163 (S): CB 63.093 63.093 63.530 -0.437 RESID 163 (S): H 7.502 7.502 8.680 -1.178 RESID 164 (R): N 122.770 122.770 124.056 -1.286 RESID 164 (R): HA 4.425 4.425 4.582 -0.157 RESID 164 (R): C 175.003 175.003 175.209 -0.206 RESID 164 (R): CA 57.137 57.137 56.178 0.959 RESID 164 (R): CB 30.453 30.453 28.576 1.877 RESID 164 (R): H 7.578 7.578 7.620 -0.042 RESID 165 (M): N 122.454 122.454 121.291 1.163 RESID 165 (M): HA 4.620 4.620 4.855 -0.235 RESID 165 (M): C 177.244 177.244 175.915 1.329 RESID 165 (M): CA 56.192 56.192 55.499 0.693 RESID 165 (M): CB 37.269 37.269 33.955 3.314 RESID 165 (M): H 8.480 8.480 8.468 0.012 RESID 166 (G): N 107.987 107.987 109.696 -1.709 RESID 166 (G): C 177.648 177.648 173.333 4.315 RESID 166 (G): CA 45.692 45.692 44.655 1.037 RESID 166 (G): H 9.046 9.046 8.728 0.318 RESID 167 (S): N 113.024 113.024 115.951 -2.927 RESID 167 (S): HA 4.562 4.562 5.803 -1.241 RESID 167 (S): C 179.104 179.104 173.118 5.986 RESID 167 (S): CA 58.729 58.729 56.527 2.202 RESID 167 (S): CB 64.816 64.816 66.675 -1.859 RESID 167 (S): H 8.257 8.257 8.048 0.209 RESID 168 (I): N 118.927 118.927 120.464 -1.537 RESID 168 (I): HA 5.508 5.508 5.120 0.388 RESID 168 (I): C 177.783 177.783 174.327 3.456 RESID 168 (I): CA 61.161 61.161 60.866 0.295 RESID 168 (I): CB 44.210 44.210 43.053 1.157 RESID 168 (I): H 8.922 8.922 9.299 -0.377 RESID 169 (R): N 124.820 124.820 124.607 0.213 RESID 169 (R): HA 5.045 5.045 4.753 0.292 RESID 169 (R): C 177.350 177.350 174.091 3.259 RESID 169 (R): CA 54.185 54.185 54.573 -0.388 RESID 169 (R): CB 34.991 34.991 34.703 0.288 RESID 169 (R): H 9.757 9.757 9.353 0.404 RESID 170 (R): N 122.951 122.951 127.534 -4.583 RESID 170 (R): HA 3.265 3.265 3.928 -0.663 RESID 170 (R): C 174.373 174.373 175.467 -1.094 RESID 170 (R): CA 55.170 55.170 53.907 1.263 RESID 170 (R): CB 30.150 30.150 29.509 0.641 RESID 170 (R): H 8.552 8.552 8.440 0.112 RESID 171 (I): N 123.280 123.280 126.777 -3.497 RESID 171 (I): HA 3.802 3.802 3.671 0.131 RESID 171 (I): C 177.088 177.088 174.436 2.652 RESID 171 (I): CA 62.561 62.561 62.580 -0.019 RESID 171 (I): CB 36.326 36.326 35.678 0.648 RESID 171 (I): H 8.424 8.424 7.956 0.468 RESID 172 (T): N 117.270 117.270 119.492 -2.222 RESID 172 (T): HA 4.558 4.558 4.204 0.354 RESID 172 (T): C 177.651 177.651 172.508 5.143 RESID 172 (T): CA 60.095 60.095 62.068 -1.973 RESID 172 (T): CB 70.040 70.040 69.308 0.732 RESID 172 (T): H 7.299 7.299 8.193 -0.894 RESID 173 (D): N 121.598 121.598 123.242 -1.644 RESID 173 (D): HA 4.445 4.445 4.648 -0.203 RESID 173 (D): C 177.041 177.041 175.989 1.052 RESID 173 (D): CA 55.010 55.010 53.515 1.495 RESID 173 (D): CB 41.524 41.524 42.051 -0.527 RESID 173 (D): H 8.477 8.477 8.161 0.316 N HA C CA CB H RESID 3 (K): -2.438 0.513 5.502 2.457 -0.875 0.736 RESID 4 (I): 8.838 -0.408 7.297 -0.536 -0.543 0.481 RESID 5 (I): -2.649 -0.559 2.399 1.146 -0.163 -0.129 RESID 6 (F): -0.298 -0.274 1.536 -0.120 0.204 -0.806 RESID 7 (Y): 1.302 0.091 -1.928 -0.080 -3.657 -0.499 RESID 8 (E): -1.517 -0.103 -2.112 1.907 1.267 -0.066 RESID 9 (D): -7.053 0.551 ----- -1.229 1.285 -0.308 RESID 11 (N): ----- -1.196 ----- 1.555 -4.190 ----- RESID 13 (G): ----- ----- 5.340 -0.231 ----- ----- RESID 14 (G): -0.908 ----- 2.656 0.149 ----- -0.117 RESID 15 (R): -3.555 -0.214 1.031 1.632 0.995 0.085 RESID 16 (Y): -6.366 0.898 1.872 -0.132 1.456 -0.269 RESID 17 (H): 0.119 0.074 4.484 -0.042 0.345 0.135 RESID 18 (E): 0.470 0.119 1.072 -0.855 1.685 -0.247 RESID 19 (C): -3.489 -0.087 4.306 0.316 -1.793 -0.025 RESID 20 (M): 7.971 0.514 1.972 -0.186 0.710 0.145 RESID 21 (S): 65.517 -0.152 5.809 0.505 0.097 0.332 RESID 22 (D): -5.375 0.239 -1.898 0.159 0.743 -0.264 RESID 23 (C): 0.188 0.045 3.439 2.351 -0.673 0.301 RESID 24 (A): 2.274 -0.392 -0.162 2.675 0.406 0.448 RESID 25 (D): -3.386 0.177 0.768 0.296 0.310 0.085 RESID 26 (L): 7.167 -0.331 -3.655 1.571 -1.222 -0.223 RESID 27 (H): 0.263 0.370 -0.258 -0.718 -0.913 0.975 RESID 28 (S): -1.738 -0.064 3.129 0.021 0.610 0.148 RESID 29 (Y): 0.490 0.076 1.160 -1.476 0.124 0.213 RESID 30 (F): 0.531 -0.110 3.597 -0.385 -0.111 0.361 RESID 31 (N): -3.469 0.049 1.751 -0.034 0.780 -0.086 RESID 32 (R): 0.282 0.001 4.362 -0.482 -1.140 -0.047 RESID 33 (C): -0.536 0.239 1.796 0.442 -0.530 -0.652 RESID 34 (H): 0.471 0.493 2.455 -0.091 1.284 -0.514 RESID 35 (S): -1.650 0.117 6.588 2.954 0.907 0.432 RESID 36 (I): -4.876 0.864 2.560 0.090 3.038 -0.289 RESID 37 (R): 1.429 0.166 2.738 0.793 0.369 0.519 RESID 38 (V): -2.232 -0.188 -0.887 1.087 -0.369 0.148 RESID 39 (E): 0.870 -0.195 -0.895 0.407 0.722 -0.348 RESID 40 (S): -1.736 -0.148 4.661 -0.171 -0.013 0.365 RESID 41 (G): -2.386 ----- 7.305 0.109 ----- 0.178 RESID 42 (C): -7.012 -0.453 5.374 -0.120 1.494 -0.721 RESID 43 (F): -6.510 0.279 5.084 -0.556 1.036 -0.744 RESID 44 (M): -7.391 0.333 0.395 -0.938 -1.371 0.780 RESID 45 (V): -4.214 0.550 3.956 -0.396 0.126 0.492 RESID 46 (Y): -6.027 0.761 -2.210 -0.704 -0.966 -1.243 RESID 47 (D): -3.635 0.174 -0.274 -1.076 -0.700 -0.104 RESID 48 (R): -1.999 0.052 0.560 0.448 0.498 -0.529 RESID 49 (T): -2.965 -0.344 2.669 -0.701 1.075 -0.146 RESID 50 (N): -4.910 -0.366 4.746 0.791 0.397 1.512 RESID 51 (F): 1.552 -0.154 1.958 -2.199 0.956 0.198 RESID 52 (M): 0.849 -0.119 2.081 -0.865 -2.011 -1.194 RESID 53 (G): -3.290 ----- 1.588 -0.107 ----- -0.300 RESID 54 (R): 2.277 0.110 1.372 -0.093 0.819 0.362 RESID 55 (Q): -3.497 0.265 1.199 -1.445 0.893 -0.524 RESID 56 (Y): -5.142 -0.305 2.996 0.269 -0.362 -0.157 RESID 57 (F): 2.327 0.258 2.198 2.205 1.559 0.020 RESID 58 (L): 2.909 0.003 1.528 0.253 0.181 -0.084 RESID 59 (R): -2.749 -0.455 -0.007 0.105 -0.847 -0.789 RESID 60 (R): -1.633 0.059 0.111 0.346 0.824 0.106 RESID 61 (G): -1.261 ----- 8.802 -0.059 ----- 0.659 RESID 62 (E): -2.500 -0.011 1.007 1.534 1.980 -0.092 RESID 63 (Y): -6.008 0.262 ----- -0.635 -1.539 0.118 RESID 64 (P): ----- -0.240 ----- 1.263 -0.073 ----- RESID 65 (D): 4.368 -0.091 -0.955 1.090 -2.874 0.922 RESID 66 (Y): 1.309 -0.409 1.256 3.272 -1.248 -1.373 RESID 67 (M): 1.561 -0.539 -4.401 3.362 -1.221 0.323 RESID 68 (R): 1.622 -0.202 -4.704 0.659 1.872 -1.390 RESID 69 (T): -2.618 -0.078 -0.840 1.243 -0.030 0.047 RESID 70 (M): -0.746 0.042 -1.347 -0.066 -0.773 0.710 RESID 71 (G): 0.450 ----- 3.159 2.323 ----- -0.399 RESID 72 (M): 0.465 -0.407 0.183 1.733 1.034 0.334 RESID 73 (N): -2.319 -0.183 3.268 0.905 1.299 0.264 RESID 74 (D): 2.136 0.171 3.215 -1.215 2.087 0.355 RESID 75 (C): -0.276 -0.494 2.223 1.283 -0.773 -0.077 RESID 76 (V): -2.412 -0.247 -0.193 0.884 0.519 -1.043 RESID 77 (R): -1.657 -0.177 -0.734 -0.934 1.936 0.194 RESID 78 (S): -3.891 -0.923 5.023 2.614 -0.291 0.025 RESID 79 (C): -4.677 0.818 7.218 -0.730 0.597 0.235 RESID 80 (R): -0.680 0.135 3.118 0.125 -0.184 0.837 RESID 81 (M): 0.727 -1.120 1.587 0.719 -1.344 -0.436 RESID 82 (I): 3.499 -0.253 ----- 0.635 0.604 -0.720 RESID 83 (P): ----- -0.042 -0.087 -0.666 0.054 ----- RESID 84 (L): -3.958 -0.028 -0.735 0.598 1.136 -0.345 RESID 85 (H): 6.168 -0.109 ----- 1.255 1.260 0.998 RESID 86 (H): ----- 0.166 2.568 -0.761 -0.423 -0.317 RESID 87 (G): -2.458 ----- 4.626 0.076 ----- -1.781 RESID 88 (S): 0.380 -0.202 5.459 0.645 -1.330 0.234 RESID 89 (F): -2.948 -0.565 1.067 -0.696 -0.477 -0.257 RESID 90 (K): -5.321 0.323 3.733 1.124 -0.707 0.305 RESID 91 (M): 0.492 0.035 5.216 0.644 0.917 0.332 RESID 92 (R): -4.803 0.328 2.604 -0.422 2.743 -0.294 RESID 93 (L): -0.167 -0.257 1.162 -0.054 0.295 0.151 RESID 94 (Y): -4.500 0.491 -0.338 -0.116 -1.461 -0.865 RESID 95 (E): -2.044 -0.272 -2.014 0.403 3.240 0.064 RESID 96 (H): -3.810 0.526 0.054 -0.788 1.505 0.478 RESID 97 (S): -0.532 -0.433 2.859 -1.379 -0.037 0.105 RESID 98 (D): -4.365 -0.295 1.281 -0.086 -0.071 1.060 RESID 99 (M): -7.669 -1.265 1.353 1.574 -6.898 0.551 RESID 100 (G): -3.000 ----- 3.622 0.577 ----- -0.889 RESID 101 (G): -2.146 ----- 3.612 0.770 ----- 0.344 RESID 102 (R): -0.364 -0.381 1.680 3.016 0.450 0.691 RESID 103 (M): 0.867 -0.117 0.293 -0.343 1.670 -0.457 RESID 104 (M): 4.213 -0.156 3.259 -0.405 -0.043 0.579 RESID 105 (E): 1.234 -0.024 1.349 0.270 2.037 0.081 RESID 106 (L): -0.858 -0.003 0.380 0.099 1.939 0.113 RESID 107 (M): -3.317 0.405 2.915 -0.922 1.146 0.306 RESID 108 (D): 1.657 -0.313 3.883 -0.011 1.373 0.028 RESID 109 (D): -3.874 0.022 -1.067 1.117 -0.632 -0.362 RESID 110 (C): -2.458 0.291 ----- 0.312 0.198 0.923 RESID 111 (P): ----- -0.083 ----- -0.020 -0.283 ----- RESID 112 (N): 0.406 -0.048 0.674 1.840 -0.509 -0.434 RESID 113 (L): 6.738 0.357 -4.473 1.027 0.162 -0.224 RESID 114 (M): 2.925 0.164 -5.613 -0.062 -1.049 0.397 RESID 115 (D): 1.805 -0.228 -3.328 0.722 -0.469 0.078 RESID 116 (R): -2.039 -0.095 -3.820 -0.352 1.796 -0.203 RESID 117 (F): -2.972 0.367 0.475 0.593 3.354 1.148 RESID 118 (N): 2.643 0.302 2.757 0.523 1.820 0.448 RESID 119 (M): -3.721 -0.304 4.608 1.156 2.563 -0.005 RESID 120 (S): -7.004 -0.250 6.242 -0.588 1.016 0.010 RESID 121 (D): -1.276 -0.709 2.479 0.182 0.338 -0.585 RESID 122 (F): -0.596 -0.453 1.301 1.663 -0.201 -0.323 RESID 123 (H): -4.544 -0.174 1.574 0.839 2.314 -1.753 RESID 124 (S): -5.415 -0.408 5.614 1.744 0.861 -0.146 RESID 125 (C): -8.827 0.086 7.018 -0.090 -0.487 0.789 RESID 126 (H): 2.126 0.084 4.112 -1.998 1.176 0.760 RESID 127 (V): 2.951 -0.208 2.268 2.192 -2.220 1.279 RESID 128 (M): 2.204 -0.437 0.396 1.095 0.575 -0.542 RESID 129 (D): 0.682 0.235 0.427 0.017 2.421 0.744 RESID 130 (G): 5.623 ----- 11.317 0.011 ----- 0.122 RESID 131 (H): -4.016 -0.188 2.559 0.957 1.213 -2.312 RESID 132 (W): -0.957 0.121 2.953 0.800 1.796 -0.331 RESID 133 (L): -2.949 0.154 1.429 0.091 2.944 0.334 RESID 134 (V): -3.470 0.198 3.380 -0.441 -0.716 -0.033 RESID 135 (Y): -2.301 0.766 -3.210 -0.912 -0.742 -0.333 RESID 136 (E): -3.339 -0.208 -0.678 0.723 2.366 0.982 RESID 137 (Q): -5.349 0.292 ----- -0.311 -2.210 -0.231 RESID 138 (P): ----- -0.163 -0.403 -0.695 0.672 ----- RESID 139 (N): -3.022 -0.490 4.191 0.154 -0.292 1.483 RESID 140 (Y): 3.654 -0.587 1.826 -2.773 -0.860 0.251 RESID 141 (T): -0.742 0.010 4.595 -0.791 0.485 -1.879 RESID 142 (G): -1.553 ----- 3.788 -0.484 ----- -0.062 RESID 143 (R): -1.457 0.093 1.564 1.343 1.513 0.249 RESID 144 (Q): -1.693 0.099 2.128 -0.933 2.812 -0.319 RESID 145 (F): -5.520 -0.166 2.350 -0.552 -0.438 0.031 RESID 146 (Y): -2.260 0.186 1.957 -0.451 -0.112 -0.257 RESID 147 (L): -26.893 -0.046 2.595 0.921 1.523 0.123 RESID 148 (R): -2.586 -0.577 ----- 0.106 -0.709 -1.852 RESID 149 (P): ----- -0.078 -1.877 1.500 -0.262 ----- RESID 150 (G): 4.210 ----- 7.804 0.187 ----- 1.279 RESID 151 (E): -1.340 -0.528 0.867 0.859 -0.094 0.080 RESID 152 (Y): 0.816 -0.226 0.437 -0.438 -2.632 -0.614 RESID 153 (R): 6.987 -0.635 1.109 4.609 -2.043 -0.286 RESID 154 (S): -1.696 0.601 3.188 0.455 1.866 0.234 RESID 155 (Y): -2.333 -2.050 -1.781 -2.312 1.110 0.223 RESID 156 (N): 4.740 -0.382 -2.323 2.041 1.148 -1.081 RESID 157 (D): -2.681 0.096 -2.914 0.194 -0.113 0.001 RESID 158 (W): -4.938 0.436 -0.709 0.843 -0.942 0.239 RESID 159 (G): 0.334 ----- 1.590 0.277 ----- -0.335 RESID 160 (G): 0.997 ----- 5.562 1.791 ----- -0.584 RESID 161 (V): 2.957 -0.013 -0.954 0.585 -1.036 0.254 RESID 162 (T): 1.622 -0.672 5.235 -1.367 1.004 0.412 RESID 163 (S): -1.722 -0.770 4.038 1.071 -0.437 -1.178 RESID 164 (R): -1.286 -0.157 -0.206 0.959 1.877 -0.042 RESID 165 (M): 1.163 -0.235 1.329 0.693 3.314 0.012 RESID 166 (G): -1.709 ----- 4.315 1.037 ----- 0.318 RESID 167 (S): -2.927 -1.241 5.986 2.202 -1.859 0.209 RESID 168 (I): -1.537 0.388 3.456 0.295 1.157 -0.377 RESID 169 (R): 0.213 0.292 3.259 -0.388 0.288 0.404 RESID 170 (R): -4.583 -0.663 -1.094 1.263 0.641 0.112 RESID 171 (I): -3.497 0.131 2.652 -0.019 0.648 0.468 RESID 172 (T): -2.222 0.354 5.143 -1.973 0.732 -0.894 RESID 173 (D): -1.644 -0.203 1.052 1.495 -0.527 0.316 DATA CS_STAT_INFO N RMS: 6.552 ppm Count: 161 Average Difference: 0.918 +/- 6.508 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 183 Average Difference: 0.049 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 3.440 ppm Count: 160 Average Difference: -1.939 +/- 2.850 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 170 Average Difference: -0.342 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 154 Average Difference: -0.263 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 162 Average Difference: 0.025 +/- 0.637 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 172.719 10.063 RESID 2 (G): CA 43.547 43.547 44.494 -0.947 RESID 3 (K): N 120.153 120.153 119.361 0.792 RESID 3 (K): HA 5.015 5.015 4.541 0.474 RESID 3 (K): C 179.140 179.140 173.840 5.300 RESID 3 (K): CA 57.310 57.310 55.666 1.644 RESID 3 (K): CB 35.698 35.698 36.986 -1.288 RESID 3 (K): H 8.398 8.398 8.018 0.380 RESID 4 (I): N 129.769 129.769 125.144 4.625 RESID 4 (I): HA 4.606 4.606 4.426 0.180 RESID 4 (I): C 180.618 180.618 173.038 7.580 RESID 4 (I): CA 58.400 58.400 58.871 -0.471 RESID 4 (I): CB 41.019 41.019 40.507 0.512 RESID 4 (I): H 8.871 8.871 8.356 0.515 RESID 5 (I): N 125.103 125.103 129.940 -4.837 RESID 5 (I): HA 4.508 4.508 4.948 -0.440 RESID 5 (I): C 177.516 177.516 174.966 2.550 RESID 5 (I): CA 60.829 60.829 58.232 2.597 RESID 5 (I): CB 40.417 40.417 38.460 1.957 RESID 5 (I): H 8.788 8.788 8.731 0.057 RESID 6 (F): N 125.558 125.558 126.430 -0.872 RESID 6 (F): HA 4.623 4.623 4.766 -0.143 RESID 6 (F): C 176.512 176.512 175.192 1.320 RESID 6 (F): CA 57.219 57.219 57.258 -0.039 RESID 6 (F): CB 41.483 41.483 41.340 0.143 RESID 6 (F): H 8.540 8.540 9.122 -0.582 RESID 7 (Y): N 120.647 120.647 118.998 1.649 RESID 7 (Y): HA 5.171 5.171 4.983 0.188 RESID 7 (Y): C 173.898 173.898 175.430 -1.532 RESID 7 (Y): CA 57.446 57.446 57.877 -0.431 RESID 7 (Y): CB 39.310 39.310 42.703 -3.393 RESID 7 (Y): H 8.889 8.889 9.130 -0.241 RESID 8 (E): N 122.007 122.007 123.308 -1.301 RESID 8 (E): HA 4.181 4.181 4.242 -0.061 RESID 8 (E): C 174.881 174.881 176.830 -1.949 RESID 8 (E): CA 60.066 60.066 58.229 1.837 RESID 8 (E): CB 32.052 32.052 30.794 1.258 RESID 8 (E): H 8.756 8.756 8.710 0.046 RESID 9 (D): N 114.203 114.203 119.032 -4.829 RESID 9 (D): HA 5.222 5.222 4.620 0.602 RESID 9 (D): CA 52.366 52.366 53.732 -1.366 RESID 9 (D): CB 43.436 43.436 42.205 1.231 RESID 9 (D): H 7.977 7.977 8.021 -0.044 RESID 11 (N): HA 3.119 3.119 4.657 -1.538 RESID 11 (N): CA 56.660 56.660 52.808 3.852 RESID 11 (N): CB 35.050 35.050 37.144 -2.094 RESID 13 (G): C 178.281 178.281 174.035 4.246 RESID 13 (G): CA 44.446 44.446 44.770 -0.324 RESID 14 (G): N 105.348 105.348 108.158 -2.810 RESID 14 (G): C 176.463 176.463 174.244 2.219 RESID 14 (G): CA 45.111 45.111 45.223 -0.112 RESID 14 (G): H 8.261 8.261 8.283 -0.022 RESID 15 (R): N 119.637 119.637 125.042 -5.405 RESID 15 (R): HA 4.211 4.211 4.490 -0.279 RESID 15 (R): C 176.574 176.574 176.095 0.479 RESID 15 (R): CA 57.332 57.332 56.286 1.046 RESID 15 (R): CB 31.412 31.412 30.718 0.695 RESID 15 (R): H 8.579 8.579 8.355 0.224 RESID 16 (Y): N 114.846 114.846 122.101 -7.255 RESID 16 (Y): HA 5.858 5.858 5.011 0.847 RESID 16 (Y): C 176.510 176.510 174.630 1.880 RESID 16 (Y): CA 54.613 54.613 54.813 -0.200 RESID 16 (Y): CB 42.418 42.418 40.483 1.935 RESID 16 (Y): H 7.617 7.617 8.263 -0.646 RESID 17 (H): N 118.443 118.443 121.285 -2.842 RESID 17 (H): HA 4.810 4.810 4.809 0.000 RESID 17 (H): C 177.970 177.970 173.558 4.412 RESID 17 (H): CA 55.562 55.562 55.211 0.351 RESID 17 (H): CB 33.604 33.604 33.312 0.292 RESID 17 (H): H 8.785 8.785 8.567 0.218 RESID 18 (E): N 126.223 126.223 125.642 0.581 RESID 18 (E): HA 4.838 4.838 4.440 0.398 RESID 18 (E): C 176.504 176.504 174.742 1.762 RESID 18 (E): CA 55.099 55.099 55.202 -0.103 RESID 18 (E): CB 32.122 32.122 30.068 2.054 RESID 18 (E): H 8.529 8.529 8.366 0.163 RESID 19 (C): N 121.383 121.383 124.673 -3.290 RESID 19 (C): HA 4.657 4.657 4.632 0.025 RESID 19 (C): C 178.018 178.018 173.852 4.166 RESID 19 (C): CA 58.777 58.777 57.702 1.075 RESID 19 (C): CB 29.812 29.812 31.215 -1.403 RESID 19 (C): H 9.163 9.163 9.006 0.157 RESID 20 (M): N 126.877 126.877 124.552 2.325 RESID 20 (M): HA 5.295 5.295 4.625 0.670 RESID 20 (M): C 176.776 176.776 174.525 2.251 RESID 20 (M): CA 55.260 55.260 55.560 -0.300 RESID 20 (M): CB 33.370 33.370 33.111 0.259 RESID 20 (M): H 8.995 8.995 8.729 0.266 RESID 21 (S): N 179.042 179.042 115.101 63.941 RESID 21 (S): HA 4.658 4.658 4.596 0.062 RESID 21 (S): C 179.042 179.042 172.990 6.052 RESID 21 (S): CA 57.586 57.586 57.310 0.276 RESID 21 (S): CB 65.782 65.782 64.495 1.287 RESID 21 (S): H 7.990 7.990 7.855 0.135 RESID 22 (D): N 117.203 117.203 119.403 -2.200 RESID 22 (D): HA 4.951 4.951 4.720 0.231 RESID 22 (D): C 173.564 173.564 175.197 -1.633 RESID 22 (D): CA 55.471 55.471 54.160 1.312 RESID 22 (D): CB 41.819 41.819 40.731 1.088 RESID 22 (D): H 8.317 8.317 8.368 -0.051 RESID 23 (C): N 121.308 121.308 121.403 -0.095 RESID 23 (C): HA 4.791 4.791 4.770 0.021 RESID 23 (C): C 177.265 177.265 174.400 2.865 RESID 23 (C): CA 59.963 59.963 57.943 2.020 RESID 23 (C): CB 29.412 29.412 29.517 -0.105 RESID 23 (C): H 9.410 9.410 8.871 0.539 RESID 24 (A): N 131.693 131.693 128.854 2.839 RESID 24 (A): HA 3.522 3.522 3.834 -0.312 RESID 24 (A): C 175.455 175.455 175.701 -0.246 RESID 24 (A): CA 54.614 54.614 52.693 1.921 RESID 24 (A): CB 19.175 19.175 19.263 -0.088 RESID 24 (A): H 9.210 9.210 8.755 0.455 RESID 25 (D): N 113.873 113.873 117.212 -3.339 RESID 25 (D): HA 4.895 4.895 4.738 0.157 RESID 25 (D): C 174.970 174.970 175.029 -0.059 RESID 25 (D): CA 53.920 53.920 53.169 0.751 RESID 25 (D): CB 40.564 40.564 41.340 -0.776 RESID 25 (D): H 7.524 7.524 7.563 -0.039 RESID 26 (L): N 127.166 127.166 122.273 4.893 RESID 26 (L): HA 3.999 3.999 4.379 -0.380 RESID 26 (L): C 173.727 173.727 176.907 -3.180 RESID 26 (L): CA 56.151 56.151 54.561 1.590 RESID 26 (L): CB 42.359 42.359 43.088 -0.729 RESID 26 (L): H 8.495 8.495 8.861 -0.366 RESID 27 (H): N 118.732 118.732 119.949 -1.217 RESID 27 (H): HA 4.537 4.537 4.220 0.317 RESID 27 (H): C 175.667 175.667 175.851 -0.184 RESID 27 (H): CA 57.793 57.793 58.947 -1.154 RESID 27 (H): CB 28.038 28.038 29.147 -1.109 RESID 27 (H): H 8.446 8.446 7.734 0.712 RESID 28 (S): N 112.598 112.598 113.002 -0.404 RESID 28 (S): HA 3.792 3.792 4.170 -0.378 RESID 28 (S): C 177.551 177.551 176.061 1.490 RESID 28 (S): CA 60.406 60.406 60.651 -0.245 RESID 28 (S): CB 62.814 62.814 62.992 -0.178 RESID 28 (S): H 7.237 7.237 8.172 -0.935 RESID 29 (Y): N 118.301 118.301 118.389 -0.088 RESID 29 (Y): HA 4.302 4.302 4.170 0.132 RESID 29 (Y): C 176.283 176.283 176.297 -0.014 RESID 29 (Y): CA 58.668 58.668 60.482 -1.814 RESID 29 (Y): CB 39.471 39.471 38.956 0.515 RESID 29 (Y): H 7.224 7.224 7.630 -0.406 RESID 30 (F): N 112.713 112.713 110.756 1.957 RESID 30 (F): HA 4.682 4.682 4.810 -0.128 RESID 30 (F): C 177.785 177.785 173.809 3.976 RESID 30 (F): CA 55.924 55.924 55.619 0.305 RESID 30 (F): CB 39.744 39.744 40.202 -0.458 RESID 30 (F): H 7.173 7.173 7.696 -0.523 RESID 31 (N): N 115.959 115.959 119.670 -3.711 RESID 31 (N): HA 4.710 4.710 4.278 0.432 RESID 31 (N): C 176.537 176.537 174.190 2.347 RESID 31 (N): CA 53.551 53.551 53.113 0.438 RESID 31 (N): CB 40.056 40.056 39.453 0.603 RESID 31 (N): H 8.918 8.918 8.600 0.318 RESID 32 (R): N 117.693 117.693 116.977 0.716 RESID 32 (R): HA 4.627 4.627 4.499 0.128 RESID 32 (R): C 178.177 178.177 173.519 4.658 RESID 32 (R): CA 55.156 55.156 56.171 -1.015 RESID 32 (R): CB 33.091 33.091 33.087 0.004 RESID 32 (R): H 7.893 7.893 7.832 0.061 RESID 33 (C): N 119.494 119.494 122.198 -2.704 RESID 33 (C): HA 4.952 4.952 4.733 0.219 RESID 33 (C): C 176.223 176.223 173.771 2.452 RESID 33 (C): CA 58.307 58.307 58.292 0.015 RESID 33 (C): CB 28.751 28.751 29.587 -0.836 RESID 33 (C): H 8.161 8.161 8.699 -0.538 RESID 34 (H): N 126.786 126.786 125.254 1.532 RESID 34 (H): HA 5.022 5.022 4.325 0.697 RESID 34 (H): C 176.224 176.224 174.276 1.948 RESID 34 (H): CA 56.698 56.698 56.716 -0.018 RESID 34 (H): CB 33.309 33.309 31.134 2.175 RESID 34 (H): H 8.325 8.325 8.456 -0.131 RESID 35 (S): N 113.132 113.132 113.641 -0.509 RESID 35 (S): HA 5.264 5.264 5.140 0.124 RESID 35 (S): C 179.093 179.093 172.699 6.394 RESID 35 (S): CA 59.951 59.951 57.113 2.838 RESID 35 (S): CB 65.754 65.754 65.831 -0.077 RESID 35 (S): H 8.489 8.489 8.093 0.396 RESID 36 (I): N 119.607 119.607 120.250 -0.643 RESID 36 (I): HA 5.369 5.369 4.802 0.567 RESID 36 (I): C 176.313 176.313 173.955 2.358 RESID 36 (I): CA 60.494 60.494 60.861 -0.367 RESID 36 (I): CB 45.770 45.770 43.033 2.737 RESID 36 (I): H 8.579 8.579 8.929 -0.350 RESID 37 (R): N 126.328 126.328 125.681 0.647 RESID 37 (R): HA 4.959 4.959 4.929 0.030 RESID 37 (R): C 176.785 176.785 174.298 2.487 RESID 37 (R): CA 56.114 56.114 55.197 0.917 RESID 37 (R): CB 34.334 34.334 33.492 0.842 RESID 37 (R): H 9.342 9.342 9.160 0.182 RESID 38 (V): N 125.466 125.466 128.464 -2.998 RESID 38 (V): HA 4.324 4.324 4.572 -0.248 RESID 38 (V): C 175.196 175.196 176.037 -0.841 RESID 38 (V): CA 62.436 62.436 61.794 0.642 RESID 38 (V): CB 31.674 31.674 32.167 -0.493 RESID 38 (V): H 9.122 9.122 9.026 0.096 RESID 39 (E): N 128.582 128.582 128.225 0.357 RESID 39 (E): HA 4.084 4.084 4.267 -0.183 RESID 39 (E): C 175.200 175.200 176.424 -1.224 RESID 39 (E): CA 58.498 58.498 57.919 0.579 RESID 39 (E): CB 31.830 31.830 30.593 1.237 RESID 39 (E): H 8.258 8.258 8.505 -0.247 RESID 40 (S): N 108.412 108.412 111.628 -3.216 RESID 40 (S): HA 4.343 4.343 4.510 -0.167 RESID 40 (S): C 178.000 178.000 172.923 5.077 RESID 40 (S): CA 57.623 57.623 58.059 -0.436 RESID 40 (S): CB 64.539 64.539 64.334 0.205 RESID 40 (S): H 7.753 7.753 7.476 0.277 RESID 41 (G): N 109.451 109.451 113.594 -4.143 RESID 41 (G): C 179.855 179.855 172.426 7.429 RESID 41 (G): CA 44.884 44.884 44.834 0.050 RESID 41 (G): H 8.714 8.714 8.670 0.044 RESID 42 (C): N 112.295 112.295 119.398 -7.103 RESID 42 (C): HA 4.934 4.934 5.561 -0.627 RESID 42 (C): C 178.663 178.663 173.229 5.434 RESID 42 (C): CA 56.877 56.877 58.135 -1.258 RESID 42 (C): CB 31.679 31.679 31.675 0.004 RESID 42 (C): H 7.794 7.794 8.473 -0.679 RESID 43 (F): N 118.841 118.841 116.668 2.173 RESID 43 (F): HA 5.124 5.124 4.769 0.355 RESID 43 (F): C 178.045 178.045 172.199 5.846 RESID 43 (F): CA 56.490 56.490 57.247 -0.757 RESID 43 (F): CB 44.957 44.957 40.231 4.726 RESID 43 (F): H 8.509 8.509 8.877 -0.368 RESID 44 (M): N 119.494 119.494 120.304 -0.810 RESID 44 (M): HA 5.442 5.442 5.242 0.200 RESID 44 (M): C 174.336 174.336 174.075 0.261 RESID 44 (M): CA 52.992 52.992 53.395 -0.403 RESID 44 (M): CB 33.835 33.835 36.770 -2.935 RESID 44 (M): H 9.110 9.110 9.111 -0.001 RESID 45 (V): N 117.666 117.666 120.085 -2.419 RESID 45 (V): HA 5.387 5.387 5.010 0.377 RESID 45 (V): C 177.844 177.844 173.493 4.351 RESID 45 (V): CA 59.633 59.633 59.230 0.403 RESID 45 (V): CB 34.280 34.280 33.992 0.288 RESID 45 (V): H 9.345 9.345 8.735 0.610 RESID 46 (Y): N 117.876 117.876 122.455 -4.579 RESID 46 (Y): HA 6.005 6.005 5.163 0.842 RESID 46 (Y): C 173.152 173.152 175.907 -2.755 RESID 46 (Y): CA 56.683 56.683 57.187 -0.504 RESID 46 (Y): CB 41.025 41.025 42.127 -1.103 RESID 46 (Y): H 8.145 8.145 9.252 -1.107 RESID 47 (D): N 119.783 119.783 121.777 -1.994 RESID 47 (D): HA 4.885 4.885 4.643 0.242 RESID 47 (D): C 176.040 176.040 176.125 -0.085 RESID 47 (D): CA 53.826 53.826 55.328 -1.502 RESID 47 (D): CB 41.067 41.067 41.941 -0.873 RESID 47 (D): H 8.690 8.690 8.809 -0.119 RESID 48 (R): N 116.008 116.008 116.158 -0.150 RESID 48 (R): HA 4.738 4.738 4.728 0.011 RESID 48 (R): C 175.495 175.495 175.107 0.388 RESID 48 (R): CA 54.345 54.345 54.085 0.260 RESID 48 (R): CB 34.662 34.662 34.418 0.244 RESID 48 (R): H 7.627 7.627 7.908 -0.281 RESID 49 (T): N 110.526 110.526 113.328 -2.802 RESID 49 (T): HA 3.790 3.790 4.206 -0.416 RESID 49 (T): C 176.951 176.951 174.566 2.385 RESID 49 (T): CA 62.112 62.112 62.362 -0.250 RESID 49 (T): CB 70.189 70.189 69.608 0.581 RESID 49 (T): H 8.173 8.173 8.191 -0.018 RESID 50 (N): N 112.515 112.515 118.681 -6.166 RESID 50 (N): HA 3.249 3.249 3.634 -0.385 RESID 50 (N): C 178.172 178.172 173.530 4.642 RESID 50 (N): CA 54.377 54.377 53.342 1.036 RESID 50 (N): CB 36.907 36.907 36.832 0.075 RESID 50 (N): H 9.654 9.654 8.195 1.459 RESID 51 (F): N 110.557 110.557 109.118 1.439 RESID 51 (F): HA 2.650 2.650 2.591 0.059 RESID 51 (F): C 176.292 176.292 174.282 2.010 RESID 51 (F): CA 55.668 55.668 58.244 -2.576 RESID 51 (F): CB 35.932 35.932 35.472 0.460 RESID 51 (F): H 7.568 7.568 6.939 0.629 RESID 52 (M): N 117.547 117.547 117.431 0.116 RESID 52 (M): HA 4.859 4.859 4.833 0.026 RESID 52 (M): C 177.399 177.399 174.612 2.787 RESID 52 (M): CA 53.946 53.946 54.541 -0.595 RESID 52 (M): CB 35.335 35.335 36.624 -1.290 RESID 52 (M): H 6.355 6.355 7.342 -0.987 RESID 53 (G): N 103.445 103.445 106.780 -3.335 RESID 53 (G): C 175.327 175.327 174.505 0.822 RESID 53 (G): CA 44.583 44.583 44.721 -0.138 RESID 53 (G): H 8.256 8.256 8.615 -0.359 RESID 54 (R): N 124.195 124.195 121.737 2.458 RESID 54 (R): HA 4.162 4.162 4.024 0.138 RESID 54 (R): C 177.235 177.235 175.902 1.333 RESID 54 (R): CA 57.200 57.200 57.213 -0.013 RESID 54 (R): CB 31.215 31.215 30.089 1.126 RESID 54 (R): H 9.034 9.034 8.606 0.428 RESID 55 (Q): N 118.867 118.867 121.584 -2.717 RESID 55 (Q): HA 5.019 5.019 5.068 -0.049 RESID 55 (Q): C 176.166 176.166 174.387 1.779 RESID 55 (Q): CA 53.114 53.114 53.859 -0.745 RESID 55 (Q): CB 31.471 31.471 31.422 0.049 RESID 55 (Q): H 7.657 7.657 8.169 -0.512 RESID 56 (Y): N 117.323 117.323 121.319 -3.996 RESID 56 (Y): HA 4.450 4.450 4.730 -0.280 RESID 56 (Y): C 177.276 177.276 174.153 3.123 RESID 56 (Y): CA 57.213 57.213 57.059 0.154 RESID 56 (Y): CB 41.560 41.560 42.834 -1.274 RESID 56 (Y): H 8.704 8.704 8.739 -0.035 RESID 57 (F): N 125.557 125.557 122.151 3.406 RESID 57 (F): HA 5.217 5.217 5.125 0.092 RESID 57 (F): C 176.412 176.412 173.986 2.426 RESID 57 (F): CA 58.371 58.371 55.707 2.664 RESID 57 (F): CB 40.989 40.989 39.866 1.123 RESID 57 (F): H 8.600 8.600 8.659 -0.059 RESID 58 (L): N 129.141 129.141 125.588 3.553 RESID 58 (L): HA 4.355 4.355 4.379 -0.024 RESID 58 (L): C 177.356 177.356 175.618 1.738 RESID 58 (L): CA 53.850 53.850 53.359 0.491 RESID 58 (L): CB 44.886 44.886 44.250 0.636 RESID 58 (L): H 8.969 8.969 8.385 0.584 RESID 59 (R): N 118.569 118.569 121.871 -3.302 RESID 59 (R): HA 4.563 4.563 4.794 -0.231 RESID 59 (R): C 175.341 175.341 175.673 -0.332 RESID 59 (R): CA 53.734 53.734 53.930 -0.196 RESID 59 (R): CB 32.396 32.396 32.654 -0.258 RESID 59 (R): H 7.107 7.107 8.494 -1.387 RESID 60 (R): N 121.635 121.635 121.973 -0.338 RESID 60 (R): HA 3.965 3.965 4.006 -0.041 RESID 60 (R): C 175.525 175.525 175.714 -0.189 RESID 60 (R): CA 57.954 57.954 57.862 0.092 RESID 60 (R): CB 30.890 30.890 29.903 0.987 RESID 60 (R): H 8.258 8.258 8.125 0.133 RESID 61 (G): N 112.955 112.955 114.245 -1.290 RESID 61 (G): C 180.518 180.518 171.710 8.808 RESID 61 (G): CA 44.678 44.678 44.751 -0.073 RESID 61 (G): H 8.706 8.706 8.131 0.575 RESID 62 (E): N 117.563 117.563 120.426 -2.863 RESID 62 (E): HA 4.549 4.549 4.587 -0.038 RESID 62 (E): C 176.249 176.249 175.368 0.881 RESID 62 (E): CA 55.813 55.813 55.473 0.340 RESID 62 (E): CB 32.844 32.844 31.448 1.396 RESID 62 (E): H 8.161 8.161 8.426 -0.265 RESID 63 (Y): N 119.057 119.057 126.246 -7.189 RESID 63 (Y): HA 5.176 5.176 4.970 0.206 RESID 63 (Y): CA 55.273 55.273 56.270 -0.997 RESID 63 (Y): CB 38.048 38.048 39.193 -1.145 RESID 63 (Y): H 8.827 8.827 8.860 -0.033 RESID 64 (P): HA 3.684 3.684 4.090 -0.406 RESID 64 (P): CA 64.970 64.970 64.034 0.936 RESID 64 (P): CB 32.135 32.135 32.398 -0.263 RESID 65 (D): N 118.810 118.810 112.930 5.880 RESID 65 (D): HA 5.047 5.047 5.114 -0.067 RESID 65 (D): C 174.175 174.175 174.295 -0.120 RESID 65 (D): CA 53.574 53.574 52.327 1.247 RESID 65 (D): CB 39.805 39.805 42.461 -2.656 RESID 65 (D): H 8.600 8.600 7.568 1.032 RESID 66 (Y): N 119.662 119.662 113.268 6.394 RESID 66 (Y): HA 4.401 4.401 4.881 -0.480 RESID 66 (Y): C 175.431 175.431 175.985 -0.554 RESID 66 (Y): CA 60.973 60.973 57.590 3.383 RESID 66 (Y): CB 38.024 38.024 40.112 -2.088 RESID 66 (Y): H 6.530 6.530 7.821 -1.291 RESID 67 (M): N 121.502 121.502 119.478 2.024 RESID 67 (M): HA 3.626 3.626 3.853 -0.227 RESID 67 (M): C 172.742 172.742 178.013 -5.271 RESID 67 (M): CA 59.998 59.998 59.671 0.327 RESID 67 (M): CB 32.064 32.064 32.185 -0.121 RESID 67 (M): H 8.299 8.299 7.638 0.661 RESID 68 (R): N 116.824 116.824 115.215 1.609 RESID 68 (R): HA 4.155 4.155 4.280 -0.125 RESID 68 (R): C 171.982 171.982 177.030 -5.048 RESID 68 (R): CA 58.600 58.600 58.239 0.361 RESID 68 (R): CB 31.056 31.056 29.940 1.116 RESID 68 (R): H 6.919 6.919 8.272 -1.353 RESID 69 (T): N 111.292 111.292 110.876 0.416 RESID 69 (T): HA 4.101 4.101 4.289 -0.188 RESID 69 (T): C 174.584 174.584 175.317 -0.733 RESID 69 (T): CA 65.512 65.512 63.802 1.710 RESID 69 (T): CB 68.821 68.821 69.092 -0.271 RESID 69 (T): H 8.020 8.020 7.686 0.334 RESID 70 (M): N 117.481 117.481 118.487 -1.006 RESID 70 (M): HA 4.496 4.496 4.433 0.063 RESID 70 (M): C 175.015 175.015 175.881 -0.866 RESID 70 (M): CA 56.029 56.029 54.926 1.103 RESID 70 (M): CB 33.013 33.013 34.564 -1.551 RESID 70 (M): H 8.315 8.315 8.046 0.269 RESID 71 (G): N 108.537 108.537 108.526 0.011 RESID 71 (G): C 176.534 176.534 173.318 3.216 RESID 71 (G): CA 47.209 47.209 45.432 1.777 RESID 71 (G): H 7.352 7.352 7.787 -0.435 RESID 72 (M): N 118.363 118.363 117.723 0.640 RESID 72 (M): HA 4.375 4.375 4.750 -0.375 RESID 72 (M): C 176.034 176.034 175.653 0.381 RESID 72 (M): CA 55.884 55.884 54.530 1.354 RESID 72 (M): CB 35.756 35.756 35.469 0.287 RESID 72 (M): H 7.888 7.888 7.530 0.358 RESID 73 (N): N 119.052 119.052 122.228 -3.176 RESID 73 (N): HA 4.721 4.721 4.863 -0.142 RESID 73 (N): C 177.307 177.307 174.376 2.931 RESID 73 (N): CA 53.866 53.866 52.852 1.014 RESID 73 (N): CB 39.872 39.872 37.893 1.979 RESID 73 (N): H 8.956 8.956 8.744 0.212 RESID 74 (D): N 118.536 118.536 117.162 1.374 RESID 74 (D): HA 4.876 4.876 4.656 0.220 RESID 74 (D): C 177.595 177.595 174.228 3.367 RESID 74 (D): CA 52.546 52.546 54.044 -1.498 RESID 74 (D): CB 44.043 44.043 41.712 2.332 RESID 74 (D): H 7.831 7.831 7.689 0.142 RESID 75 (C): N 116.378 116.378 116.299 0.079 RESID 75 (C): HA 4.661 4.661 5.273 -0.612 RESID 75 (C): C 177.301 177.301 175.062 2.239 RESID 75 (C): CA 58.072 58.072 56.604 1.468 RESID 75 (C): CB 29.613 29.613 31.012 -1.399 RESID 75 (C): H 8.527 8.527 8.473 0.054 RESID 76 (V): N 116.516 116.516 115.552 0.964 RESID 76 (V): HA 3.910 3.910 4.294 -0.384 RESID 76 (V): C 175.906 175.906 175.421 0.485 RESID 76 (V): CA 63.823 63.823 61.901 1.922 RESID 76 (V): CB 32.705 32.705 33.075 -0.370 RESID 76 (V): H 7.296 7.296 8.407 -1.111 RESID 77 (R): N 120.435 120.435 119.723 0.712 RESID 77 (R): HA 4.380 4.380 4.415 -0.035 RESID 77 (R): C 175.519 175.519 176.012 -0.493 RESID 77 (R): CA 55.408 55.408 56.276 -0.868 RESID 77 (R): CB 34.212 34.212 31.821 2.391 RESID 77 (R): H 8.923 8.923 8.572 0.351 RESID 78 (S): N 110.315 110.315 114.617 -4.302 RESID 78 (S): HA 4.533 4.533 5.375 -0.842 RESID 78 (S): C 177.603 177.603 172.712 4.891 RESID 78 (S): CA 59.512 59.512 56.727 2.785 RESID 78 (S): CB 65.883 65.883 66.220 -0.337 RESID 78 (S): H 8.100 8.100 8.066 0.034 RESID 79 (C): N 112.901 112.901 116.982 -4.081 RESID 79 (C): HA 6.317 6.317 5.768 0.549 RESID 79 (C): C 179.601 179.601 172.855 6.746 RESID 79 (C): CA 56.479 56.479 57.761 -1.282 RESID 79 (C): CB 32.350 32.350 32.029 0.321 RESID 79 (C): H 9.438 9.438 9.332 0.106 RESID 80 (R): N 122.877 122.877 121.859 1.018 RESID 80 (R): HA 5.027 5.027 5.016 0.011 RESID 80 (R): C 176.888 176.888 174.065 2.823 RESID 80 (R): CA 54.686 54.686 55.178 -0.492 RESID 80 (R): CB 34.686 34.686 34.896 -0.210 RESID 80 (R): H 10.005 10.005 9.467 0.538 RESID 81 (M): N 125.699 125.699 122.890 2.809 RESID 81 (M): HA 3.494 3.494 4.646 -1.152 RESID 81 (M): C 176.369 176.369 174.868 1.501 RESID 81 (M): CA 55.587 55.587 55.217 0.370 RESID 81 (M): CB 34.241 34.241 35.399 -1.158 RESID 81 (M): H 9.198 9.198 8.705 0.493 RESID 82 (I): N 131.119 131.119 124.052 7.067 RESID 82 (I): HA 4.034 4.034 4.370 -0.336 RESID 82 (I): CA 58.850 58.850 58.147 0.703 RESID 82 (I): CB 38.193 38.193 37.568 0.625 RESID 82 (I): H 7.744 7.744 8.197 -0.453 RESID 83 (P): HA 4.201 4.201 4.594 -0.393 RESID 83 (P): C 176.434 176.434 176.909 -0.475 RESID 83 (P): CA 62.426 62.426 62.345 0.081 RESID 83 (P): CB 32.394 32.394 32.425 -0.031 RESID 84 (L): N 120.509 120.509 122.571 -2.062 RESID 84 (L): HA 4.240 4.240 4.521 -0.281 RESID 84 (L): C 174.899 174.899 176.210 -1.311 RESID 84 (L): CA 54.527 54.527 54.552 -0.025 RESID 84 (L): CB 41.560 41.560 39.558 2.002 RESID 84 (L): H 7.873 7.873 8.498 -0.625 RESID 85 (H): N 125.245 125.245 121.754 3.491 RESID 85 (H): HA 4.584 4.584 4.803 -0.219 RESID 85 (H): CA 56.167 56.167 55.377 0.790 RESID 85 (H): CB 32.644 32.644 31.250 1.394 RESID 85 (H): H 8.600 8.600 7.958 0.642 RESID 86 (H): HA 4.761 4.761 4.462 0.299 RESID 86 (H): C 177.250 177.250 173.646 3.604 RESID 86 (H): CA 54.709 54.709 54.169 0.540 RESID 86 (H): CB 29.670 29.670 30.951 -1.281 RESID 86 (H): H 8.500 8.500 8.500 0.000 RESID 87 (G): N 107.909 107.909 112.416 -4.507 RESID 87 (G): C 178.627 178.627 173.832 4.795 RESID 87 (G): CA 44.861 44.861 44.777 0.084 RESID 87 (G): H 6.662 6.662 8.224 -1.562 RESID 88 (S): N 116.742 116.742 115.620 1.122 RESID 88 (S): HA 4.528 4.528 4.537 -0.009 RESID 88 (S): C 178.527 178.527 172.729 5.798 RESID 88 (S): CA 58.279 58.279 57.811 0.468 RESID 88 (S): CB 64.360 64.360 66.222 -1.862 RESID 88 (S): H 8.235 8.235 7.849 0.386 RESID 89 (F): N 119.985 119.985 121.307 -1.322 RESID 89 (F): HA 4.568 4.568 5.063 -0.495 RESID 89 (F): C 176.551 176.551 175.275 1.276 RESID 89 (F): CA 56.735 56.735 57.506 -0.771 RESID 89 (F): CB 41.321 41.321 40.754 0.567 RESID 89 (F): H 8.478 8.478 8.692 -0.214 RESID 90 (K): N 122.179 122.179 128.608 -6.429 RESID 90 (K): HA 5.156 5.156 4.748 0.408 RESID 90 (K): C 177.501 177.501 173.827 3.674 RESID 90 (K): CA 57.812 57.812 56.361 1.451 RESID 90 (K): CB 35.701 35.701 35.773 -0.071 RESID 90 (K): H 9.130 9.130 8.890 0.240 RESID 91 (M): N 127.037 127.037 125.708 1.329 RESID 91 (M): HA 4.835 4.835 4.854 -0.019 RESID 91 (M): C 179.276 179.276 173.922 5.354 RESID 91 (M): CA 54.527 54.527 53.755 0.772 RESID 91 (M): CB 36.920 36.920 36.586 0.334 RESID 91 (M): H 9.202 9.202 8.975 0.228 RESID 92 (R): N 121.520 121.520 125.557 -4.037 RESID 92 (R): HA 4.868 4.868 4.654 0.214 RESID 92 (R): C 177.432 177.432 174.927 2.505 RESID 92 (R): CA 54.998 54.998 55.214 -0.216 RESID 92 (R): CB 34.485 34.485 31.954 2.531 RESID 92 (R): H 8.776 8.776 9.107 -0.331 RESID 93 (L): N 124.749 124.749 124.949 -0.200 RESID 93 (L): HA 4.275 4.275 4.508 -0.233 RESID 93 (L): C 176.662 176.662 175.095 1.567 RESID 93 (L): CA 53.696 53.696 53.843 -0.147 RESID 93 (L): CB 44.890 44.890 44.580 0.310 RESID 93 (L): H 8.841 8.841 8.853 -0.012 RESID 94 (Y): N 116.673 116.673 120.343 -3.670 RESID 94 (Y): HA 5.424 5.424 4.993 0.431 RESID 94 (Y): C 175.232 175.232 175.621 -0.389 RESID 94 (Y): CA 57.061 57.061 57.055 0.006 RESID 94 (Y): CB 40.363 40.363 41.869 -1.506 RESID 94 (Y): H 8.161 8.161 9.023 -0.862 RESID 95 (E): N 121.556 121.556 123.611 -2.055 RESID 95 (E): HA 4.034 4.034 4.186 -0.152 RESID 95 (E): C 174.587 174.587 176.024 -1.437 RESID 95 (E): CA 58.960 58.960 58.309 0.651 RESID 95 (E): CB 33.524 33.524 30.045 3.479 RESID 95 (E): H 8.537 8.537 8.469 0.068 RESID 96 (H): N 113.214 113.214 117.213 -3.999 RESID 96 (H): HA 5.306 5.306 4.797 0.509 RESID 96 (H): C 175.830 175.830 175.532 0.298 RESID 96 (H): CA 53.146 53.146 53.658 -0.512 RESID 96 (H): CB 33.364 33.364 32.502 0.862 RESID 96 (H): H 8.154 8.154 7.727 0.427 RESID 97 (S): N 115.997 115.997 116.169 -0.172 RESID 97 (S): HA 4.196 4.196 4.523 -0.327 RESID 97 (S): C 177.588 177.588 175.362 2.226 RESID 97 (S): CA 59.180 59.180 60.773 -1.593 RESID 97 (S): CB 63.740 63.740 63.802 -0.062 RESID 97 (S): H 8.728 8.728 8.790 -0.062 RESID 98 (D): N 116.560 116.560 121.328 -4.768 RESID 98 (D): HA 3.965 3.965 4.261 -0.296 RESID 98 (D): C 176.991 176.991 174.696 2.295 RESID 98 (D): CA 56.873 56.873 57.212 -0.338 RESID 98 (D): CB 39.514 39.514 40.339 -0.825 RESID 98 (D): H 9.714 9.714 8.880 0.834 RESID 99 (M): N 112.109 112.109 120.033 -7.924 RESID 99 (M): HA 2.689 2.689 4.048 -1.359 RESID 99 (M): C 176.133 176.133 174.427 1.706 RESID 99 (M): CA 56.596 56.596 55.065 1.531 RESID 99 (M): CB 27.203 27.203 33.240 -6.037 RESID 99 (M): H 8.425 8.425 7.767 0.658 RESID 100 (G): N 104.572 104.572 107.422 -2.850 RESID 100 (G): C 177.855 177.855 173.900 3.955 RESID 100 (G): CA 44.345 44.345 43.710 0.635 RESID 100 (G): H 6.670 6.670 7.548 -0.878 RESID 101 (G): N 105.792 105.792 107.380 -1.588 RESID 101 (G): C 177.525 177.525 174.169 3.356 RESID 101 (G): CA 45.106 45.106 44.517 0.590 RESID 101 (G): H 8.446 8.446 8.259 0.187 RESID 102 (R): N 121.688 121.688 121.982 -0.294 RESID 102 (R): HA 3.998 3.998 4.284 -0.286 RESID 102 (R): C 177.803 177.803 176.326 1.477 RESID 102 (R): CA 58.368 58.368 55.379 2.989 RESID 102 (R): CB 31.684 31.684 30.731 0.953 RESID 102 (R): H 8.785 8.785 8.166 0.619 RESID 103 (M): N 122.371 122.371 123.232 -0.861 RESID 103 (M): HA 4.754 4.754 4.895 -0.141 RESID 103 (M): C 175.490 175.490 174.984 0.506 RESID 103 (M): CA 53.993 53.993 52.738 1.255 RESID 103 (M): CB 34.860 34.860 32.285 2.575 RESID 103 (M): H 7.905 7.905 8.235 -0.330 RESID 104 (M): N 127.629 127.629 122.329 5.300 RESID 104 (M): HA 4.318 4.318 4.594 -0.276 RESID 104 (M): C 177.870 177.870 174.901 2.969 RESID 104 (M): CA 54.080 54.080 53.412 0.668 RESID 104 (M): CB 35.315 35.315 33.664 1.651 RESID 104 (M): H 8.796 8.796 8.204 0.592 RESID 105 (E): N 123.753 123.753 122.283 1.470 RESID 105 (E): HA 4.846 4.846 4.827 0.019 RESID 105 (E): C 176.871 176.871 175.519 1.352 RESID 105 (E): CA 55.688 55.688 55.441 0.248 RESID 105 (E): CB 33.515 33.515 30.792 2.723 RESID 105 (E): H 8.467 8.467 8.410 0.057 RESID 106 (L): N 125.076 125.076 126.502 -1.426 RESID 106 (L): HA 4.888 4.888 4.858 0.030 RESID 106 (L): C 175.666 175.666 175.015 0.651 RESID 106 (L): CA 54.900 54.900 54.220 0.680 RESID 106 (L): CB 46.797 46.797 44.378 2.419 RESID 106 (L): H 8.933 8.933 9.008 -0.075 RESID 107 (M): N 120.889 120.889 124.249 -3.360 RESID 107 (M): HA 5.152 5.152 4.880 0.272 RESID 107 (M): C 177.873 177.873 174.873 3.000 RESID 107 (M): CA 55.430 55.430 55.816 -0.386 RESID 107 (M): CB 35.107 35.107 33.908 1.199 RESID 107 (M): H 9.099 9.099 8.914 0.185 RESID 108 (D): N 120.261 120.261 118.617 1.644 RESID 108 (D): HA 4.449 4.449 4.853 -0.404 RESID 108 (D): C 178.998 178.998 174.085 4.913 RESID 108 (D): CA 51.953 51.953 53.436 -1.483 RESID 108 (D): CB 43.335 43.335 43.587 -0.252 RESID 108 (D): H 7.874 7.874 7.896 -0.022 RESID 109 (D): N 115.191 115.191 120.111 -4.920 RESID 109 (D): HA 4.838 4.838 4.692 0.146 RESID 109 (D): C 174.768 174.768 175.208 -0.440 RESID 109 (D): CA 55.106 55.106 54.041 1.065 RESID 109 (D): CB 41.058 41.058 41.484 -0.426 RESID 109 (D): H 8.065 8.065 8.389 -0.324 RESID 110 (C): N 120.716 120.716 123.931 -3.215 RESID 110 (C): HA 5.139 5.139 4.948 0.191 RESID 110 (C): CA 55.817 55.817 55.500 0.317 RESID 110 (C): CB 29.730 29.730 29.027 0.703 RESID 110 (C): H 9.583 9.583 8.506 1.077 RESID 111 (P): HA 3.971 3.971 3.746 0.225 RESID 111 (P): CA 64.144 64.144 63.965 0.179 RESID 111 (P): CB 31.909 31.909 32.182 -0.273 RESID 112 (N): N 116.300 116.300 116.049 0.251 RESID 112 (N): HA 4.775 4.775 4.808 -0.033 RESID 112 (N): C 175.948 175.948 175.112 0.836 RESID 112 (N): CA 54.121 54.121 52.373 1.748 RESID 112 (N): CB 38.709 38.709 39.247 -0.538 RESID 112 (N): H 7.385 7.385 7.800 -0.415 RESID 113 (L): N 129.895 129.895 123.452 6.443 RESID 113 (L): HA 4.157 4.157 3.789 0.368 RESID 113 (L): C 173.709 173.709 177.835 -4.126 RESID 113 (L): CA 58.889 58.889 57.565 1.325 RESID 113 (L): CB 42.451 42.451 42.080 0.371 RESID 113 (L): H 8.154 8.154 8.356 -0.202 RESID 114 (M): N 120.939 120.939 117.090 3.849 RESID 114 (M): HA 4.204 4.204 4.073 0.131 RESID 114 (M): C 171.942 171.942 178.396 -6.454 RESID 114 (M): CA 58.354 58.354 58.297 0.057 RESID 114 (M): CB 31.118 31.118 31.272 -0.154 RESID 114 (M): H 8.421 8.421 8.027 0.394 RESID 115 (D): N 119.204 119.204 118.164 1.040 RESID 115 (D): HA 4.273 4.273 4.481 -0.208 RESID 115 (D): C 174.228 174.228 177.998 -3.770 RESID 115 (D): CA 56.737 56.737 56.055 0.682 RESID 115 (D): CB 40.621 40.621 40.758 -0.137 RESID 115 (D): H 7.695 7.695 7.767 -0.072 RESID 116 (R): N 116.937 116.937 119.188 -2.251 RESID 116 (R): HA 4.058 4.058 4.133 -0.075 RESID 116 (R): C 174.084 174.084 177.714 -3.630 RESID 116 (R): CA 57.839 57.839 57.525 0.314 RESID 116 (R): CB 32.099 32.099 29.991 2.108 RESID 116 (R): H 7.118 7.118 7.307 -0.189 RESID 117 (F): N 113.914 113.914 114.445 -0.531 RESID 117 (F): HA 5.125 5.125 4.780 0.345 RESID 117 (F): C 175.681 175.681 175.886 -0.205 RESID 117 (F): CA 57.040 57.040 55.358 1.682 RESID 117 (F): CB 41.881 41.881 38.925 2.956 RESID 117 (F): H 8.641 8.641 7.437 1.204 RESID 118 (N): N 117.137 117.137 118.404 -1.267 RESID 118 (N): HA 4.846 4.846 4.324 0.522 RESID 118 (N): C 177.553 177.553 174.219 3.334 RESID 118 (N): CA 55.038 55.038 54.415 0.623 RESID 118 (N): CB 38.049 38.049 37.594 0.454 RESID 118 (N): H 8.478 8.478 7.999 0.479 RESID 119 (M): N 114.316 114.316 117.942 -3.626 RESID 119 (M): HA 4.386 4.386 4.655 -0.269 RESID 119 (M): C 178.321 178.321 173.570 4.751 RESID 119 (M): CA 55.950 55.950 54.997 0.953 RESID 119 (M): CB 37.233 37.233 34.578 2.655 RESID 119 (M): H 7.286 7.286 7.225 0.061 RESID 120 (S): N 111.310 111.310 119.250 -7.940 RESID 120 (S): HA 4.682 4.682 4.887 -0.205 RESID 120 (S): C 179.047 179.047 172.547 6.500 RESID 120 (S): CA 57.435 57.435 57.222 0.213 RESID 120 (S): CB 65.594 65.594 64.253 1.341 RESID 120 (S): H 8.361 8.361 8.336 0.025 RESID 121 (D): N 120.422 120.422 121.749 -1.327 RESID 121 (D): HA 5.082 5.082 5.425 -0.343 RESID 121 (D): C 177.532 177.532 175.083 2.449 RESID 121 (D): CA 53.630 53.630 52.855 0.775 RESID 121 (D): CB 43.513 43.513 40.769 2.744 RESID 121 (D): H 6.829 6.829 7.444 -0.615 RESID 122 (F): N 120.611 120.611 119.619 0.992 RESID 122 (F): HA 4.695 4.695 4.810 -0.115 RESID 122 (F): C 177.316 177.316 176.632 0.684 RESID 122 (F): CA 57.660 57.660 55.656 2.004 RESID 122 (F): CB 40.871 40.871 40.524 0.347 RESID 122 (F): H 8.376 8.376 8.365 0.011 RESID 123 (H): N 116.193 116.193 120.565 -4.372 RESID 123 (H): HA 4.765 4.765 5.324 -0.559 RESID 123 (H): C 176.431 176.431 175.628 0.803 RESID 123 (H): CA 57.604 57.604 55.500 2.104 RESID 123 (H): CB 33.280 33.280 30.687 2.593 RESID 123 (H): H 7.577 7.577 8.788 -1.211 RESID 124 (S): N 107.332 107.332 114.328 -6.996 RESID 124 (S): HA 4.698 4.698 5.268 -0.570 RESID 124 (S): C 178.179 178.179 172.401 5.778 RESID 124 (S): CA 59.556 59.556 57.755 1.802 RESID 124 (S): CB 65.667 65.667 65.380 0.287 RESID 124 (S): H 8.256 8.256 8.502 -0.246 RESID 125 (C): N 113.874 113.874 122.411 -8.537 RESID 125 (C): HA 5.551 5.551 5.522 0.029 RESID 125 (C): C 179.655 179.655 172.594 7.061 RESID 125 (C): CA 57.871 57.871 58.062 -0.191 RESID 125 (C): CB 30.586 30.586 30.981 -0.395 RESID 125 (C): H 9.561 9.561 8.821 0.740 RESID 126 (H): N 124.829 124.829 123.071 1.758 RESID 126 (H): HA 5.481 5.481 5.367 0.114 RESID 126 (H): C 176.575 176.575 172.637 3.938 RESID 126 (H): CA 53.307 53.307 55.309 -2.002 RESID 126 (H): CB 35.123 35.123 33.910 1.214 RESID 126 (H): H 9.858 9.858 9.059 0.799 RESID 127 (V): N 128.620 128.620 125.973 2.647 RESID 127 (V): HA 3.874 3.874 3.892 -0.018 RESID 127 (V): C 176.660 176.660 174.483 2.177 RESID 127 (V): CA 63.485 63.485 60.790 2.695 RESID 127 (V): CB 30.999 30.999 33.745 -2.746 RESID 127 (V): H 9.408 9.408 8.226 1.182 RESID 128 (M): N 129.466 129.466 127.079 2.387 RESID 128 (M): HA 3.930 3.930 4.312 -0.382 RESID 128 (M): C 176.093 176.093 175.429 0.664 RESID 128 (M): CA 58.109 58.109 57.945 0.164 RESID 128 (M): CB 34.019 34.019 33.422 0.597 RESID 128 (M): H 7.906 7.906 8.547 -0.641 RESID 129 (D): N 116.435 116.435 114.243 2.192 RESID 129 (D): HA 4.832 4.832 4.625 0.207 RESID 129 (D): C 174.959 174.959 174.746 0.213 RESID 129 (D): CA 54.180 54.180 54.403 -0.223 RESID 129 (D): CB 45.131 45.131 42.918 2.213 RESID 129 (D): H 8.349 8.349 7.474 0.875 RESID 130 (G): N 113.062 113.062 107.956 5.106 RESID 130 (G): C 183.642 183.642 172.143 11.499 RESID 130 (G): CA 44.472 44.472 44.681 -0.209 RESID 130 (G): H 8.479 8.479 8.236 0.243 RESID 131 (H): N 114.389 114.389 119.396 -5.007 RESID 131 (H): HA 5.002 5.002 4.927 0.075 RESID 131 (H): C 176.470 176.470 173.338 3.132 RESID 131 (H): CA 56.318 56.318 55.424 0.894 RESID 131 (H): CB 34.035 34.035 32.655 1.380 RESID 131 (H): H 6.228 6.228 8.232 -2.004 RESID 132 (W): N 122.333 122.333 121.139 1.194 RESID 132 (W): HA 5.135 5.135 5.024 0.111 RESID 132 (W): C 177.557 177.557 174.554 3.003 RESID 132 (W): CA 56.896 56.896 55.780 1.116 RESID 132 (W): CB 33.795 33.795 32.279 1.516 RESID 132 (W): H 8.838 8.838 8.811 0.027 RESID 133 (L): N 121.883 121.883 122.940 -1.057 RESID 133 (L): HA 5.122 5.122 4.985 0.137 RESID 133 (L): C 176.457 176.457 175.927 0.530 RESID 133 (L): CA 53.536 53.536 54.181 -0.645 RESID 133 (L): CB 46.570 46.570 43.530 3.040 RESID 133 (L): H 9.403 9.403 9.168 0.235 RESID 134 (V): N 123.013 123.013 123.007 0.006 RESID 134 (V): HA 4.559 4.559 4.520 0.039 RESID 134 (V): C 177.780 177.780 174.829 2.951 RESID 134 (V): CA 60.949 60.949 61.189 -0.240 RESID 134 (V): CB 34.089 34.089 34.774 -0.685 RESID 134 (V): H 8.948 8.948 9.145 -0.197 RESID 135 (Y): N 122.405 122.405 125.581 -3.176 RESID 135 (Y): HA 5.540 5.540 4.801 0.739 RESID 135 (Y): C 172.456 172.456 176.012 -3.556 RESID 135 (Y): CA 55.997 55.997 56.794 -0.797 RESID 135 (Y): CB 39.745 39.745 40.316 -0.571 RESID 135 (Y): H 9.068 9.068 9.558 -0.490 RESID 136 (E): N 121.335 121.335 124.539 -3.204 RESID 136 (E): HA 4.103 4.103 4.370 -0.267 RESID 136 (E): C 176.022 176.022 176.765 -0.743 RESID 136 (E): CA 59.896 59.896 58.963 0.933 RESID 136 (E): CB 32.927 32.927 30.536 2.391 RESID 136 (E): H 9.360 9.360 8.328 1.032 RESID 137 (Q): N 111.530 111.530 116.099 -4.569 RESID 137 (Q): HA 4.967 4.967 4.755 0.212 RESID 137 (Q): CA 52.833 52.833 52.537 0.296 RESID 137 (Q): CB 29.142 29.142 31.680 -2.538 RESID 137 (Q): H 7.808 7.808 8.089 -0.281 RESID 138 (P): HA 4.142 4.142 4.083 0.059 RESID 138 (P): C 176.607 176.607 177.117 -0.510 RESID 138 (P): CA 62.461 62.461 63.280 -0.819 RESID 138 (P): CB 33.193 33.193 32.633 0.561 RESID 139 (N): N 113.240 113.240 117.588 -4.348 RESID 139 (N): HA 3.356 3.356 4.033 -0.677 RESID 139 (N): C 177.996 177.996 174.102 3.894 RESID 139 (N): CA 54.247 54.247 54.278 -0.031 RESID 139 (N): CB 36.635 36.635 37.885 -1.250 RESID 139 (N): H 9.683 9.683 8.033 1.650 RESID 140 (Y): N 113.289 113.289 110.401 2.888 RESID 140 (Y): HA 2.760 2.760 3.064 -0.304 RESID 140 (Y): C 176.488 176.488 175.147 1.341 RESID 140 (Y): CA 55.296 55.296 58.562 -3.265 RESID 140 (Y): CB 33.960 33.960 34.986 -1.026 RESID 140 (Y): H 8.000 8.000 7.678 0.322 RESID 141 (T): N 108.766 108.766 108.538 0.228 RESID 141 (T): HA 4.697 4.697 4.968 -0.271 RESID 141 (T): C 178.578 178.578 173.774 4.804 RESID 141 (T): CA 60.128 60.128 60.438 -0.310 RESID 141 (T): CB 72.848 72.848 72.117 0.731 RESID 141 (T): H 6.280 6.280 8.157 -1.877 RESID 142 (G): N 106.121 106.121 108.151 -2.030 RESID 142 (G): C 177.117 177.117 173.386 3.731 RESID 142 (G): CA 44.167 44.167 44.601 -0.434 RESID 142 (G): H 8.285 8.285 8.426 -0.141 RESID 143 (R): N 120.212 120.212 121.357 -1.145 RESID 143 (R): HA 3.936 3.936 3.874 0.062 RESID 143 (R): C 177.580 177.580 176.133 1.447 RESID 143 (R): CA 58.120 58.120 56.862 1.258 RESID 143 (R): CB 31.156 31.156 29.811 1.345 RESID 143 (R): H 8.583 8.583 8.314 0.269 RESID 144 (Q): N 119.516 119.516 121.649 -2.133 RESID 144 (Q): HA 4.891 4.891 4.793 0.098 RESID 144 (Q): C 176.985 176.985 175.088 1.897 RESID 144 (Q): CA 53.322 53.322 54.711 -1.389 RESID 144 (Q): CB 32.645 32.645 29.849 2.796 RESID 144 (Q): H 7.552 7.552 7.972 -0.420 RESID 145 (F): N 114.745 114.745 121.222 -6.477 RESID 145 (F): HA 4.657 4.657 4.997 -0.340 RESID 145 (F): C 176.969 176.969 174.376 2.593 RESID 145 (F): CA 55.906 55.906 56.793 -0.887 RESID 145 (F): CB 42.267 42.267 42.988 -0.721 RESID 145 (F): H 8.696 8.696 8.949 -0.253 RESID 146 (Y): N 124.271 124.271 125.540 -1.269 RESID 146 (Y): HA 5.274 5.274 5.027 0.246 RESID 146 (Y): C 176.212 176.212 174.607 1.605 RESID 146 (Y): CA 55.740 55.740 57.605 -1.865 RESID 146 (Y): CB 38.234 38.234 39.114 -0.880 RESID 146 (Y): H 8.915 8.915 8.709 0.206 RESID 147 (L): N 103.207 103.207 129.483 -26.276 RESID 147 (L): HA 4.391 4.391 4.791 -0.400 RESID 147 (L): C 178.198 178.198 175.661 2.537 RESID 147 (L): CA 54.969 54.969 54.223 0.746 RESID 147 (L): CB 44.145 44.145 42.808 1.337 RESID 147 (L): H 9.229 9.229 8.971 0.258 RESID 148 (R): N 120.815 120.815 124.142 -3.327 RESID 148 (R): HA 4.579 4.579 5.249 -0.670 RESID 148 (R): CA 52.994 52.994 53.300 -0.306 RESID 148 (R): CB 29.256 29.256 30.255 -0.999 RESID 148 (R): H 6.955 6.955 9.600 -2.645 RESID 149 (P): HA 4.186 4.186 4.251 -0.065 RESID 149 (P): C 175.154 175.154 177.221 -2.067 RESID 149 (P): CA 64.855 64.855 63.513 1.342 RESID 149 (P): CB 31.637 31.637 31.956 -0.319 RESID 150 (G): N 111.695 111.695 108.741 2.954 RESID 150 (G): C 179.740 179.740 172.202 7.538 RESID 150 (G): CA 44.613 44.613 44.486 0.127 RESID 150 (G): H 8.965 8.965 7.843 1.122 RESID 151 (E): N 118.822 118.822 120.297 -1.475 RESID 151 (E): HA 4.323 4.323 4.838 -0.515 RESID 151 (E): C 176.078 176.078 175.211 0.867 RESID 151 (E): CA 56.553 56.553 55.658 0.895 RESID 151 (E): CB 31.878 31.878 31.803 0.075 RESID 151 (E): H 8.403 8.403 8.339 0.064 RESID 152 (Y): N 123.055 123.055 122.512 0.543 RESID 152 (Y): HA 4.740 4.740 4.939 -0.199 RESID 152 (Y): C 176.413 176.413 176.010 0.403 RESID 152 (Y): CA 56.970 56.970 57.396 -0.426 RESID 152 (Y): CB 38.774 38.774 41.247 -2.473 RESID 152 (Y): H 8.859 8.859 9.495 -0.636 RESID 153 (R): N 124.271 124.271 116.999 7.272 RESID 153 (R): HA 4.016 4.016 4.631 -0.615 RESID 153 (R): C 176.727 176.727 175.454 1.273 RESID 153 (R): CA 60.204 60.204 55.886 4.318 RESID 153 (R): CB 30.340 30.340 32.136 -1.796 RESID 153 (R): H 8.882 8.882 8.478 0.404 RESID 154 (S): N 111.500 111.500 113.314 -1.814 RESID 154 (S): HA 5.194 5.194 4.545 0.649 RESID 154 (S): C 176.379 176.379 173.580 2.799 RESID 154 (S): CA 56.894 56.894 56.895 -0.001 RESID 154 (S): CB 66.352 66.352 65.763 0.589 RESID 154 (S): H 8.070 8.070 7.727 0.343 RESID 155 (Y): N 119.386 119.386 121.216 -1.830 RESID 155 (Y): HA 1.163 1.163 3.282 -2.119 RESID 155 (Y): C 174.639 174.639 176.684 -2.045 RESID 155 (Y): CA 57.369 57.369 60.551 -3.182 RESID 155 (Y): CB 38.399 38.399 37.496 0.902 RESID 155 (Y): H 7.638 7.638 7.588 0.050 RESID 156 (N): N 119.038 119.038 114.443 4.595 RESID 156 (N): HA 4.120 4.120 4.393 -0.273 RESID 156 (N): C 172.889 172.889 175.382 -2.493 RESID 156 (N): CA 55.596 55.596 53.722 1.874 RESID 156 (N): CB 38.621 38.621 38.065 0.556 RESID 156 (N): H 6.819 6.819 7.857 -1.038 RESID 157 (D): N 118.338 118.338 121.167 -2.829 RESID 157 (D): HA 4.581 4.581 4.522 0.059 RESID 157 (D): C 173.908 173.908 177.430 -3.522 RESID 157 (D): CA 57.382 57.382 57.234 0.148 RESID 157 (D): CB 41.627 41.627 41.259 0.368 RESID 157 (D): H 7.791 7.791 7.715 0.076 RESID 158 (W): N 114.610 114.610 118.754 -4.144 RESID 158 (W): HA 5.334 5.334 5.000 0.334 RESID 158 (W): C 175.711 175.711 176.807 -1.096 RESID 158 (W): CA 57.069 57.069 56.854 0.215 RESID 158 (W): CB 28.119 28.119 28.728 -0.609 RESID 158 (W): H 7.000 7.000 7.026 -0.026 RESID 159 (G): N 108.647 108.647 108.411 0.236 RESID 159 (G): C 175.991 175.991 174.214 1.777 RESID 159 (G): CA 45.732 45.732 45.425 0.307 RESID 159 (G): H 7.588 7.588 7.791 -0.203 RESID 160 (G): N 107.348 107.348 106.770 0.578 RESID 160 (G): C 178.604 178.604 172.909 5.695 RESID 160 (G): CA 45.356 45.356 43.621 1.735 RESID 160 (G): H 7.326 7.326 7.754 -0.428 RESID 161 (V): N 118.047 118.047 116.293 1.754 RESID 161 (V): HA 4.252 4.252 4.112 0.140 RESID 161 (V): C 175.118 175.118 175.221 -0.103 RESID 161 (V): CA 63.303 63.303 63.199 0.104 RESID 161 (V): CB 32.835 32.835 33.422 -0.587 RESID 161 (V): H 8.697 8.697 8.366 0.331 RESID 162 (T): N 111.630 111.630 110.078 1.552 RESID 162 (T): HA 3.659 3.659 4.076 -0.417 RESID 162 (T): C 179.191 179.191 174.056 5.135 RESID 162 (T): CA 59.431 59.431 60.148 -0.717 RESID 162 (T): CB 71.935 71.935 71.596 0.339 RESID 162 (T): H 7.864 7.864 7.514 0.350 RESID 163 (S): N 112.275 112.275 113.991 -1.716 RESID 163 (S): HA 4.018 4.018 4.731 -0.713 RESID 163 (S): C 178.307 178.307 173.652 4.655 RESID 163 (S): CA 57.968 57.968 58.157 -0.189 RESID 163 (S): CB 63.093 63.093 64.685 -1.592 RESID 163 (S): H 7.502 7.502 8.497 -0.995 RESID 164 (R): N 122.770 122.770 125.513 -2.743 RESID 164 (R): HA 4.425 4.425 4.644 -0.219 RESID 164 (R): C 175.003 175.003 175.057 -0.054 RESID 164 (R): CA 57.137 57.137 56.786 0.351 RESID 164 (R): CB 30.453 30.453 29.291 1.162 RESID 164 (R): H 7.578 7.578 7.580 -0.002 RESID 165 (M): N 122.454 122.454 124.056 -1.602 RESID 165 (M): HA 4.620 4.620 4.998 -0.378 RESID 165 (M): C 177.244 177.244 175.315 1.929 RESID 165 (M): CA 56.192 56.192 55.231 0.961 RESID 165 (M): CB 37.269 37.269 34.168 3.101 RESID 165 (M): H 8.480 8.480 8.956 -0.476 RESID 166 (G): N 107.987 107.987 109.701 -1.714 RESID 166 (G): C 177.648 177.648 173.241 4.407 RESID 166 (G): CA 45.692 45.692 44.600 1.092 RESID 166 (G): H 9.046 9.046 8.672 0.374 RESID 167 (S): N 113.024 113.024 115.827 -2.803 RESID 167 (S): HA 4.562 4.562 5.660 -1.098 RESID 167 (S): C 179.104 179.104 172.716 6.388 RESID 167 (S): CA 58.729 58.729 55.992 2.737 RESID 167 (S): CB 64.816 64.816 65.432 -0.616 RESID 167 (S): H 8.257 8.257 7.915 0.342 RESID 168 (I): N 118.927 118.927 122.295 -3.368 RESID 168 (I): HA 5.508 5.508 5.091 0.417 RESID 168 (I): C 177.783 177.783 173.963 3.820 RESID 168 (I): CA 61.161 61.161 60.788 0.373 RESID 168 (I): CB 44.210 44.210 43.120 1.090 RESID 168 (I): H 8.922 8.922 8.997 -0.075 RESID 169 (R): N 124.820 124.820 124.926 -0.106 RESID 169 (R): HA 5.045 5.045 5.160 -0.115 RESID 169 (R): C 177.350 177.350 174.260 3.090 RESID 169 (R): CA 54.185 54.185 53.782 0.403 RESID 169 (R): CB 34.991 34.991 34.573 0.418 RESID 169 (R): H 9.757 9.757 9.225 0.532 RESID 170 (R): N 122.951 122.951 125.497 -2.546 RESID 170 (R): HA 3.265 3.265 3.789 -0.524 RESID 170 (R): C 174.373 174.373 175.226 -0.853 RESID 170 (R): CA 55.170 55.170 53.765 1.405 RESID 170 (R): CB 30.150 30.150 28.318 1.832 RESID 170 (R): H 8.552 8.552 8.472 0.080 RESID 171 (I): N 123.280 123.280 125.182 -1.902 RESID 171 (I): HA 3.802 3.802 3.722 0.080 RESID 171 (I): C 177.088 177.088 175.295 1.793 RESID 171 (I): CA 62.561 62.561 62.408 0.153 RESID 171 (I): CB 36.326 36.326 37.348 -1.022 RESID 171 (I): H 8.424 8.424 7.989 0.435 RESID 172 (T): N 117.270 117.270 121.980 -4.710 RESID 172 (T): HA 4.558 4.558 4.432 0.126 RESID 172 (T): C 177.651 177.651 172.835 4.816 RESID 172 (T): CA 60.095 60.095 61.167 -1.072 RESID 172 (T): CB 70.040 70.040 68.544 1.496 RESID 172 (T): H 7.299 7.299 7.802 -0.503 RESID 173 (D): N 121.598 121.598 121.517 0.081 RESID 173 (D): HA 4.445 4.445 4.584 -0.139 RESID 173 (D): C 177.041 177.041 175.996 1.045 RESID 173 (D): CA 55.010 55.010 54.232 0.778 RESID 173 (D): CB 41.524 41.524 40.290 1.234 RESID 173 (D): H 8.477 8.477 8.009 0.468 N HA C CA CB H RESID 3 (K): 0.792 0.474 5.300 1.644 -1.288 0.380 RESID 4 (I): 4.625 0.180 7.580 -0.471 0.512 0.515 RESID 5 (I): -4.837 -0.440 2.550 2.597 1.957 0.057 RESID 6 (F): -0.872 -0.143 1.320 -0.039 0.143 -0.582 RESID 7 (Y): 1.649 0.188 -1.532 -0.431 -3.393 -0.241 RESID 8 (E): -1.301 -0.061 -1.949 1.837 1.258 0.046 RESID 9 (D): -4.829 0.602 ----- -1.366 1.231 -0.044 RESID 11 (N): ----- -1.538 ----- 3.852 -2.094 ----- RESID 13 (G): ----- ----- 4.246 -0.324 ----- ----- RESID 14 (G): -2.810 ----- 2.219 -0.112 ----- -0.022 RESID 15 (R): -5.405 -0.279 0.479 1.046 0.695 0.224 RESID 16 (Y): -7.255 0.847 1.880 -0.200 1.935 -0.646 RESID 17 (H): -2.842 0.000 4.412 0.351 0.292 0.218 RESID 18 (E): 0.581 0.398 1.762 -0.103 2.054 0.163 RESID 19 (C): -3.290 0.025 4.166 1.075 -1.403 0.157 RESID 20 (M): 2.325 0.670 2.251 -0.300 0.259 0.266 RESID 21 (S): 63.941 0.062 6.052 0.276 1.287 0.135 RESID 22 (D): -2.200 0.231 -1.633 1.312 1.088 -0.051 RESID 23 (C): -0.095 0.021 2.865 2.020 -0.105 0.539 RESID 24 (A): 2.839 -0.312 -0.246 1.921 -0.088 0.455 RESID 25 (D): -3.339 0.157 -0.059 0.751 -0.776 -0.039 RESID 26 (L): 4.893 -0.380 -3.180 1.590 -0.729 -0.366 RESID 27 (H): -1.217 0.317 -0.184 -1.154 -1.109 0.712 RESID 28 (S): -0.404 -0.378 1.490 -0.245 -0.178 -0.935 RESID 29 (Y): -0.088 0.132 -0.014 -1.814 0.515 -0.406 RESID 30 (F): 1.957 -0.128 3.976 0.305 -0.458 -0.523 RESID 31 (N): -3.711 0.432 2.347 0.438 0.603 0.318 RESID 32 (R): 0.716 0.128 4.658 -1.015 0.004 0.061 RESID 33 (C): -2.704 0.219 2.452 0.015 -0.836 -0.538 RESID 34 (H): 1.532 0.697 1.948 -0.018 2.175 -0.131 RESID 35 (S): -0.509 0.124 6.394 2.838 -0.077 0.396 RESID 36 (I): -0.643 0.567 2.358 -0.367 2.737 -0.350 RESID 37 (R): 0.647 0.030 2.487 0.917 0.842 0.182 RESID 38 (V): -2.998 -0.248 -0.841 0.642 -0.493 0.096 RESID 39 (E): 0.357 -0.183 -1.224 0.579 1.237 -0.247 RESID 40 (S): -3.216 -0.167 5.077 -0.436 0.205 0.277 RESID 41 (G): -4.143 ----- 7.429 0.050 ----- 0.044 RESID 42 (C): -7.103 -0.627 5.434 -1.258 0.004 -0.679 RESID 43 (F): 2.173 0.355 5.846 -0.757 4.726 -0.368 RESID 44 (M): -0.810 0.200 0.261 -0.403 -2.935 -0.001 RESID 45 (V): -2.419 0.377 4.351 0.403 0.288 0.610 RESID 46 (Y): -4.579 0.842 -2.755 -0.504 -1.103 -1.107 RESID 47 (D): -1.994 0.242 -0.085 -1.502 -0.873 -0.119 RESID 48 (R): -0.150 0.011 0.388 0.260 0.244 -0.281 RESID 49 (T): -2.802 -0.416 2.385 -0.250 0.581 -0.018 RESID 50 (N): -6.166 -0.385 4.642 1.036 0.075 1.459 RESID 51 (F): 1.439 0.059 2.010 -2.576 0.460 0.629 RESID 52 (M): 0.116 0.026 2.787 -0.595 -1.290 -0.987 RESID 53 (G): -3.335 ----- 0.822 -0.138 ----- -0.359 RESID 54 (R): 2.458 0.138 1.333 -0.013 1.126 0.428 RESID 55 (Q): -2.717 -0.049 1.779 -0.745 0.049 -0.512 RESID 56 (Y): -3.996 -0.280 3.123 0.154 -1.274 -0.035 RESID 57 (F): 3.406 0.092 2.426 2.664 1.123 -0.059 RESID 58 (L): 3.553 -0.024 1.738 0.491 0.636 0.584 RESID 59 (R): -3.302 -0.231 -0.332 -0.196 -0.258 -1.387 RESID 60 (R): -0.338 -0.041 -0.189 0.092 0.987 0.133 RESID 61 (G): -1.290 ----- 8.808 -0.073 ----- 0.575 RESID 62 (E): -2.863 -0.038 0.881 0.340 1.396 -0.265 RESID 63 (Y): -7.189 0.206 ----- -0.997 -1.145 -0.033 RESID 64 (P): ----- -0.406 ----- 0.936 -0.263 ----- RESID 65 (D): 5.880 -0.067 -0.120 1.247 -2.656 1.032 RESID 66 (Y): 6.394 -0.480 -0.554 3.383 -2.088 -1.291 RESID 67 (M): 2.024 -0.227 -5.271 0.327 -0.121 0.661 RESID 68 (R): 1.609 -0.125 -5.048 0.361 1.116 -1.353 RESID 69 (T): 0.416 -0.188 -0.733 1.710 -0.271 0.334 RESID 70 (M): -1.006 0.063 -0.866 1.103 -1.551 0.269 RESID 71 (G): 0.011 ----- 3.216 1.777 ----- -0.435 RESID 72 (M): 0.640 -0.375 0.381 1.354 0.287 0.358 RESID 73 (N): -3.176 -0.142 2.931 1.014 1.979 0.212 RESID 74 (D): 1.374 0.220 3.367 -1.498 2.332 0.142 RESID 75 (C): 0.079 -0.612 2.239 1.468 -1.399 0.054 RESID 76 (V): 0.964 -0.384 0.485 1.922 -0.370 -1.111 RESID 77 (R): 0.712 -0.035 -0.493 -0.868 2.391 0.351 RESID 78 (S): -4.302 -0.842 4.891 2.785 -0.337 0.034 RESID 79 (C): -4.081 0.549 6.746 -1.282 0.321 0.106 RESID 80 (R): 1.018 0.011 2.823 -0.492 -0.210 0.538 RESID 81 (M): 2.809 -1.152 1.501 0.370 -1.158 0.493 RESID 82 (I): 7.067 -0.336 ----- 0.703 0.625 -0.453 RESID 83 (P): ----- -0.393 -0.475 0.081 -0.031 ----- RESID 84 (L): -2.062 -0.281 -1.311 -0.025 2.002 -0.625 RESID 85 (H): 3.491 -0.219 ----- 0.790 1.394 0.642 RESID 86 (H): ----- 0.299 3.604 0.540 -1.281 0.000 RESID 87 (G): -4.507 ----- 4.795 0.084 ----- -1.562 RESID 88 (S): 1.122 -0.009 5.798 0.468 -1.862 0.386 RESID 89 (F): -1.322 -0.495 1.276 -0.771 0.567 -0.214 RESID 90 (K): -6.429 0.408 3.674 1.451 -0.071 0.240 RESID 91 (M): 1.329 -0.019 5.354 0.772 0.334 0.228 RESID 92 (R): -4.037 0.214 2.505 -0.216 2.531 -0.331 RESID 93 (L): -0.200 -0.233 1.567 -0.147 0.310 -0.012 RESID 94 (Y): -3.670 0.431 -0.389 0.006 -1.506 -0.862 RESID 95 (E): -2.055 -0.152 -1.437 0.651 3.479 0.068 RESID 96 (H): -3.999 0.509 0.298 -0.512 0.862 0.427 RESID 97 (S): -0.172 -0.327 2.226 -1.593 -0.062 -0.062 RESID 98 (D): -4.768 -0.296 2.295 -0.338 -0.825 0.834 RESID 99 (M): -7.924 -1.359 1.706 1.531 -6.037 0.658 RESID 100 (G): -2.850 ----- 3.955 0.635 ----- -0.878 RESID 101 (G): -1.588 ----- 3.356 0.590 ----- 0.187 RESID 102 (R): -0.294 -0.286 1.477 2.989 0.953 0.619 RESID 103 (M): -0.861 -0.141 0.506 1.255 2.575 -0.330 RESID 104 (M): 5.300 -0.276 2.969 0.668 1.651 0.592 RESID 105 (E): 1.470 0.019 1.352 0.248 2.723 0.057 RESID 106 (L): -1.426 0.030 0.651 0.680 2.419 -0.075 RESID 107 (M): -3.360 0.272 3.000 -0.386 1.199 0.185 RESID 108 (D): 1.644 -0.404 4.913 -1.483 -0.252 -0.022 RESID 109 (D): -4.920 0.146 -0.440 1.065 -0.426 -0.324 RESID 110 (C): -3.215 0.191 ----- 0.317 0.703 1.077 RESID 111 (P): ----- 0.225 ----- 0.179 -0.273 ----- RESID 112 (N): 0.251 -0.033 0.836 1.748 -0.538 -0.415 RESID 113 (L): 6.443 0.368 -4.126 1.325 0.371 -0.202 RESID 114 (M): 3.849 0.131 -6.454 0.057 -0.154 0.394 RESID 115 (D): 1.040 -0.208 -3.770 0.682 -0.137 -0.072 RESID 116 (R): -2.251 -0.075 -3.630 0.314 2.108 -0.189 RESID 117 (F): -0.531 0.345 -0.205 1.682 2.956 1.204 RESID 118 (N): -1.267 0.522 3.334 0.623 0.454 0.479 RESID 119 (M): -3.626 -0.269 4.751 0.953 2.655 0.061 RESID 120 (S): -7.940 -0.205 6.500 0.213 1.341 0.025 RESID 121 (D): -1.327 -0.343 2.449 0.775 2.744 -0.615 RESID 122 (F): 0.992 -0.115 0.684 2.004 0.347 0.011 RESID 123 (H): -4.372 -0.559 0.803 2.104 2.593 -1.211 RESID 124 (S): -6.996 -0.570 5.778 1.802 0.287 -0.246 RESID 125 (C): -8.537 0.029 7.061 -0.191 -0.395 0.740 RESID 126 (H): 1.758 0.114 3.938 -2.002 1.214 0.799 RESID 127 (V): 2.647 -0.018 2.177 2.695 -2.746 1.182 RESID 128 (M): 2.387 -0.382 0.664 0.164 0.597 -0.641 RESID 129 (D): 2.192 0.207 0.213 -0.223 2.213 0.875 RESID 130 (G): 5.106 ----- 11.499 -0.209 ----- 0.243 RESID 131 (H): -5.007 0.075 3.132 0.894 1.380 -2.004 RESID 132 (W): 1.194 0.111 3.003 1.116 1.516 0.027 RESID 133 (L): -1.057 0.137 0.530 -0.645 3.040 0.235 RESID 134 (V): 0.006 0.039 2.951 -0.240 -0.685 -0.197 RESID 135 (Y): -3.176 0.739 -3.556 -0.797 -0.571 -0.490 RESID 136 (E): -3.204 -0.267 -0.743 0.933 2.391 1.032 RESID 137 (Q): -4.569 0.212 ----- 0.296 -2.538 -0.281 RESID 138 (P): ----- 0.059 -0.510 -0.819 0.561 ----- RESID 139 (N): -4.348 -0.677 3.894 -0.031 -1.250 1.650 RESID 140 (Y): 2.888 -0.304 1.341 -3.265 -1.026 0.322 RESID 141 (T): 0.228 -0.271 4.804 -0.310 0.731 -1.877 RESID 142 (G): -2.030 ----- 3.731 -0.434 ----- -0.141 RESID 143 (R): -1.145 0.062 1.447 1.258 1.345 0.269 RESID 144 (Q): -2.133 0.098 1.897 -1.389 2.796 -0.420 RESID 145 (F): -6.477 -0.340 2.593 -0.887 -0.721 -0.253 RESID 146 (Y): -1.269 0.246 1.605 -1.865 -0.880 0.206 RESID 147 (L): -26.276 -0.400 2.537 0.746 1.337 0.258 RESID 148 (R): -3.327 -0.670 ----- -0.306 -0.999 -2.645 RESID 149 (P): ----- -0.065 -2.067 1.342 -0.319 ----- RESID 150 (G): 2.954 ----- 7.538 0.127 ----- 1.122 RESID 151 (E): -1.475 -0.515 0.867 0.895 0.075 0.064 RESID 152 (Y): 0.543 -0.199 0.403 -0.426 -2.473 -0.636 RESID 153 (R): 7.272 -0.615 1.273 4.318 -1.796 0.404 RESID 154 (S): -1.814 0.649 2.799 -0.001 0.589 0.343 RESID 155 (Y): -1.830 -2.119 -2.045 -3.182 0.902 0.050 RESID 156 (N): 4.595 -0.273 -2.493 1.874 0.556 -1.038 RESID 157 (D): -2.829 0.059 -3.522 0.148 0.368 0.076 RESID 158 (W): -4.144 0.334 -1.096 0.215 -0.609 -0.026 RESID 159 (G): 0.236 ----- 1.777 0.307 ----- -0.203 RESID 160 (G): 0.578 ----- 5.695 1.735 ----- -0.428 RESID 161 (V): 1.754 0.140 -0.103 0.104 -0.587 0.331 RESID 162 (T): 1.552 -0.417 5.135 -0.717 0.339 0.350 RESID 163 (S): -1.716 -0.713 4.655 -0.189 -1.592 -0.995 RESID 164 (R): -2.743 -0.219 -0.054 0.351 1.162 -0.002 RESID 165 (M): -1.602 -0.378 1.929 0.961 3.101 -0.476 RESID 166 (G): -1.714 ----- 4.407 1.092 ----- 0.374 RESID 167 (S): -2.803 -1.098 6.388 2.737 -0.616 0.342 RESID 168 (I): -3.368 0.417 3.820 0.373 1.090 -0.075 RESID 169 (R): -0.106 -0.115 3.090 0.403 0.418 0.532 RESID 170 (R): -2.546 -0.524 -0.853 1.405 1.832 0.080 RESID 171 (I): -1.902 0.080 1.793 0.153 -1.022 0.435 RESID 172 (T): -4.710 0.126 4.816 -1.072 1.496 -0.503 RESID 173 (D): 0.081 -0.139 1.045 0.778 1.234 0.468 DATA CS_STAT_INFO N RMS: 6.373 ppm Count: 161 Average Difference: 0.759 +/- 6.347 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 183 Average Difference: 0.048 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 3.496 ppm Count: 160 Average Difference: -1.923 +/- 2.929 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 170 Average Difference: -0.356 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 154 Average Difference: -0.305 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 162 Average Difference: 0.013 +/- 0.626 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 172.642 10.140 RESID 2 (G): CA 43.547 43.547 45.375 -1.828 RESID 3 (K): N 120.153 120.153 121.294 -1.141 RESID 3 (K): HA 5.015 5.015 4.428 0.587 RESID 3 (K): C 179.140 179.140 174.193 4.947 RESID 3 (K): CA 57.310 57.310 56.310 1.000 RESID 3 (K): CB 35.698 35.698 35.873 -0.175 RESID 3 (K): H 8.398 8.398 8.172 0.226 RESID 4 (I): N 129.769 129.769 124.049 5.720 RESID 4 (I): HA 4.606 4.606 5.092 -0.486 RESID 4 (I): C 180.618 180.618 174.461 6.157 RESID 4 (I): CA 58.400 58.400 59.697 -1.297 RESID 4 (I): CB 41.019 41.019 41.610 -0.591 RESID 4 (I): H 8.871 8.871 8.476 0.395 RESID 5 (I): N 125.103 125.103 125.481 -0.378 RESID 5 (I): HA 4.508 4.508 4.902 -0.394 RESID 5 (I): C 177.516 177.516 175.364 2.152 RESID 5 (I): CA 60.829 60.829 59.871 0.958 RESID 5 (I): CB 40.417 40.417 39.997 0.420 RESID 5 (I): H 8.788 8.788 8.927 -0.139 RESID 6 (F): N 125.558 125.558 126.566 -1.008 RESID 6 (F): HA 4.623 4.623 4.883 -0.260 RESID 6 (F): C 176.512 176.512 174.709 1.803 RESID 6 (F): CA 57.219 57.219 56.638 0.582 RESID 6 (F): CB 41.483 41.483 40.589 0.894 RESID 6 (F): H 8.540 8.540 9.379 -0.839 RESID 7 (Y): N 120.647 120.647 121.833 -1.186 RESID 7 (Y): HA 5.171 5.171 5.067 0.104 RESID 7 (Y): C 173.898 173.898 175.842 -1.944 RESID 7 (Y): CA 57.446 57.446 57.152 0.294 RESID 7 (Y): CB 39.310 39.310 41.685 -2.375 RESID 7 (Y): H 8.889 8.889 9.358 -0.469 RESID 8 (E): N 122.007 122.007 123.058 -1.051 RESID 8 (E): HA 4.181 4.181 4.122 0.059 RESID 8 (E): C 174.881 174.881 176.480 -1.599 RESID 8 (E): CA 60.066 60.066 58.337 1.729 RESID 8 (E): CB 32.052 32.052 30.492 1.560 RESID 8 (E): H 8.756 8.756 8.454 0.302 RESID 9 (D): N 114.203 114.203 118.552 -4.349 RESID 9 (D): HA 5.222 5.222 4.608 0.614 RESID 9 (D): CA 52.366 52.366 53.367 -1.001 RESID 9 (D): CB 43.436 43.436 42.209 1.227 RESID 9 (D): H 7.977 7.977 8.151 -0.174 RESID 11 (N): HA 3.119 3.119 4.328 -1.209 RESID 11 (N): CA 56.660 56.660 54.963 1.697 RESID 11 (N): CB 35.050 35.050 38.886 -3.836 RESID 13 (G): C 178.281 178.281 173.519 4.762 RESID 13 (G): CA 44.446 44.446 43.525 0.921 RESID 14 (G): N 105.348 105.348 106.422 -1.074 RESID 14 (G): C 176.463 176.463 173.722 2.741 RESID 14 (G): CA 45.111 45.111 44.811 0.300 RESID 14 (G): H 8.261 8.261 8.234 0.027 RESID 15 (R): N 119.637 119.637 124.870 -5.233 RESID 15 (R): HA 4.211 4.211 4.325 -0.114 RESID 15 (R): C 176.574 176.574 176.225 0.349 RESID 15 (R): CA 57.332 57.332 56.487 0.845 RESID 15 (R): CB 31.412 31.412 30.549 0.863 RESID 15 (R): H 8.579 8.579 8.423 0.156 RESID 16 (Y): N 114.846 114.846 124.702 -9.856 RESID 16 (Y): HA 5.858 5.858 5.236 0.622 RESID 16 (Y): C 176.510 176.510 174.686 1.824 RESID 16 (Y): CA 54.613 54.613 54.953 -0.340 RESID 16 (Y): CB 42.418 42.418 39.917 2.501 RESID 16 (Y): H 7.617 7.617 8.128 -0.511 RESID 17 (H): N 118.443 118.443 122.491 -4.048 RESID 17 (H): HA 4.810 4.810 4.797 0.013 RESID 17 (H): C 177.970 177.970 173.518 4.452 RESID 17 (H): CA 55.562 55.562 54.952 0.610 RESID 17 (H): CB 33.604 33.604 33.308 0.296 RESID 17 (H): H 8.785 8.785 8.961 -0.176 RESID 18 (E): N 126.223 126.223 126.018 0.205 RESID 18 (E): HA 4.838 4.838 4.850 -0.012 RESID 18 (E): C 176.504 176.504 175.131 1.373 RESID 18 (E): CA 55.099 55.099 55.105 -0.006 RESID 18 (E): CB 32.122 32.122 29.784 2.338 RESID 18 (E): H 8.529 8.529 8.395 0.134 RESID 19 (C): N 121.383 121.383 124.883 -3.500 RESID 19 (C): HA 4.657 4.657 4.621 0.036 RESID 19 (C): C 178.018 178.018 174.371 3.647 RESID 19 (C): CA 58.777 58.777 57.648 1.129 RESID 19 (C): CB 29.812 29.812 30.490 -0.678 RESID 19 (C): H 9.163 9.163 9.014 0.149 RESID 20 (M): N 126.877 126.877 118.741 8.136 RESID 20 (M): HA 5.295 5.295 4.703 0.592 RESID 20 (M): C 176.776 176.776 174.875 1.901 RESID 20 (M): CA 55.260 55.260 55.424 -0.164 RESID 20 (M): CB 33.370 33.370 33.410 -0.040 RESID 20 (M): H 8.995 8.995 8.650 0.345 RESID 21 (S): N 179.042 179.042 116.504 62.538 RESID 21 (S): HA 4.658 4.658 4.781 -0.123 RESID 21 (S): C 179.042 179.042 173.185 5.857 RESID 21 (S): CA 57.586 57.586 56.587 0.999 RESID 21 (S): CB 65.782 65.782 65.560 0.222 RESID 21 (S): H 7.990 7.990 7.659 0.331 RESID 22 (D): N 117.203 117.203 122.061 -4.858 RESID 22 (D): HA 4.951 4.951 4.712 0.239 RESID 22 (D): C 173.564 173.564 175.574 -2.010 RESID 22 (D): CA 55.471 55.471 54.569 0.902 RESID 22 (D): CB 41.819 41.819 40.929 0.890 RESID 22 (D): H 8.317 8.317 8.500 -0.183 RESID 23 (C): N 121.308 121.308 121.362 -0.054 RESID 23 (C): HA 4.791 4.791 4.780 0.011 RESID 23 (C): C 177.265 177.265 174.431 2.834 RESID 23 (C): CA 59.963 59.963 57.479 2.484 RESID 23 (C): CB 29.412 29.412 30.522 -1.110 RESID 23 (C): H 9.410 9.410 8.629 0.781 RESID 24 (A): N 131.693 131.693 128.731 2.962 RESID 24 (A): HA 3.522 3.522 4.038 -0.516 RESID 24 (A): C 175.455 175.455 175.837 -0.382 RESID 24 (A): CA 54.614 54.614 52.821 1.793 RESID 24 (A): CB 19.175 19.175 19.211 -0.036 RESID 24 (A): H 9.210 9.210 8.859 0.351 RESID 25 (D): N 113.873 113.873 117.177 -3.304 RESID 25 (D): HA 4.895 4.895 4.890 0.005 RESID 25 (D): C 174.970 174.970 175.466 -0.496 RESID 25 (D): CA 53.920 53.920 52.746 1.174 RESID 25 (D): CB 40.564 40.564 40.800 -0.236 RESID 25 (D): H 7.524 7.524 7.537 -0.013 RESID 26 (L): N 127.166 127.166 122.572 4.594 RESID 26 (L): HA 3.999 3.999 4.264 -0.265 RESID 26 (L): C 173.727 173.727 177.078 -3.351 RESID 26 (L): CA 56.151 56.151 55.201 0.950 RESID 26 (L): CB 42.359 42.359 42.314 0.045 RESID 26 (L): H 8.495 8.495 8.859 -0.364 RESID 27 (H): N 118.732 118.732 119.306 -0.574 RESID 27 (H): HA 4.537 4.537 4.263 0.274 RESID 27 (H): C 175.667 175.667 175.686 -0.019 RESID 27 (H): CA 57.793 57.793 59.204 -1.411 RESID 27 (H): CB 28.038 28.038 29.321 -1.283 RESID 27 (H): H 8.446 8.446 8.113 0.333 RESID 28 (S): N 112.598 112.598 113.786 -1.188 RESID 28 (S): HA 3.792 3.792 4.158 -0.366 RESID 28 (S): C 177.551 177.551 176.190 1.361 RESID 28 (S): CA 60.406 60.406 60.391 0.015 RESID 28 (S): CB 62.814 62.814 62.777 0.037 RESID 28 (S): H 7.237 7.237 7.893 -0.656 RESID 29 (Y): N 118.301 118.301 120.815 -2.514 RESID 29 (Y): HA 4.302 4.302 4.048 0.254 RESID 29 (Y): C 176.283 176.283 176.305 -0.022 RESID 29 (Y): CA 58.668 58.668 60.620 -1.952 RESID 29 (Y): CB 39.471 39.471 38.717 0.754 RESID 29 (Y): H 7.224 7.224 7.560 -0.336 RESID 30 (F): N 112.713 112.713 110.731 1.982 RESID 30 (F): HA 4.682 4.682 4.700 -0.018 RESID 30 (F): C 177.785 177.785 174.401 3.384 RESID 30 (F): CA 55.924 55.924 55.717 0.207 RESID 30 (F): CB 39.744 39.744 40.005 -0.261 RESID 30 (F): H 7.173 7.173 7.741 -0.568 RESID 31 (N): N 115.959 115.959 120.039 -4.080 RESID 31 (N): HA 4.710 4.710 4.359 0.351 RESID 31 (N): C 176.537 176.537 174.258 2.279 RESID 31 (N): CA 53.551 53.551 53.427 0.124 RESID 31 (N): CB 40.056 40.056 39.309 0.747 RESID 31 (N): H 8.918 8.918 8.685 0.233 RESID 32 (R): N 117.693 117.693 116.564 1.129 RESID 32 (R): HA 4.627 4.627 4.540 0.087 RESID 32 (R): C 178.177 178.177 173.473 4.704 RESID 32 (R): CA 55.156 55.156 55.889 -0.733 RESID 32 (R): CB 33.091 33.091 32.874 0.217 RESID 32 (R): H 7.893 7.893 7.919 -0.026 RESID 33 (C): N 119.494 119.494 122.188 -2.694 RESID 33 (C): HA 4.952 4.952 4.715 0.237 RESID 33 (C): C 176.223 176.223 172.922 3.301 RESID 33 (C): CA 58.307 58.307 58.181 0.126 RESID 33 (C): CB 28.751 28.751 30.422 -1.671 RESID 33 (C): H 8.161 8.161 8.647 -0.486 RESID 34 (H): N 126.786 126.786 123.446 3.340 RESID 34 (H): HA 5.022 5.022 4.471 0.551 RESID 34 (H): C 176.224 176.224 174.246 1.978 RESID 34 (H): CA 56.698 56.698 56.860 -0.162 RESID 34 (H): CB 33.309 33.309 32.380 0.929 RESID 34 (H): H 8.325 8.325 8.570 -0.245 RESID 35 (S): N 113.132 113.132 114.394 -1.262 RESID 35 (S): HA 5.264 5.264 5.281 -0.017 RESID 35 (S): C 179.093 179.093 172.573 6.520 RESID 35 (S): CA 59.951 59.951 56.644 3.307 RESID 35 (S): CB 65.754 65.754 64.675 1.079 RESID 35 (S): H 8.489 8.489 8.073 0.416 RESID 36 (I): N 119.607 119.607 124.905 -5.298 RESID 36 (I): HA 5.369 5.369 4.204 1.165 RESID 36 (I): C 176.313 176.313 173.820 2.493 RESID 36 (I): CA 60.494 60.494 60.130 0.363 RESID 36 (I): CB 45.770 45.770 42.299 3.471 RESID 36 (I): H 8.579 8.579 8.826 -0.247 RESID 37 (R): N 126.328 126.328 125.524 0.804 RESID 37 (R): HA 4.959 4.959 4.812 0.147 RESID 37 (R): C 176.785 176.785 174.111 2.674 RESID 37 (R): CA 56.114 56.114 55.221 0.893 RESID 37 (R): CB 34.334 34.334 33.621 0.713 RESID 37 (R): H 9.342 9.342 8.455 0.887 RESID 38 (V): N 125.466 125.466 127.641 -2.175 RESID 38 (V): HA 4.324 4.324 4.437 -0.113 RESID 38 (V): C 175.196 175.196 175.281 -0.085 RESID 38 (V): CA 62.436 62.436 62.095 0.341 RESID 38 (V): CB 31.674 31.674 32.890 -1.216 RESID 38 (V): H 9.122 9.122 9.106 0.016 RESID 39 (E): N 128.582 128.582 128.875 -0.293 RESID 39 (E): HA 4.084 4.084 4.217 -0.133 RESID 39 (E): C 175.200 175.200 175.934 -0.734 RESID 39 (E): CA 58.498 58.498 57.268 1.230 RESID 39 (E): CB 31.830 31.830 30.725 1.105 RESID 39 (E): H 8.258 8.258 9.048 -0.790 RESID 40 (S): N 108.412 108.412 112.061 -3.649 RESID 40 (S): HA 4.343 4.343 4.575 -0.232 RESID 40 (S): C 178.000 178.000 172.954 5.046 RESID 40 (S): CA 57.623 57.623 58.233 -0.610 RESID 40 (S): CB 64.539 64.539 65.527 -0.988 RESID 40 (S): H 7.753 7.753 7.520 0.233 RESID 41 (G): N 109.451 109.451 111.868 -2.417 RESID 41 (G): C 179.855 179.855 172.261 7.594 RESID 41 (G): CA 44.884 44.884 44.922 -0.038 RESID 41 (G): H 8.714 8.714 8.565 0.149 RESID 42 (C): N 112.295 112.295 120.018 -7.723 RESID 42 (C): HA 4.934 4.934 4.904 0.030 RESID 42 (C): C 178.663 178.663 173.015 5.648 RESID 42 (C): CA 56.877 56.877 57.892 -1.014 RESID 42 (C): CB 31.679 31.679 31.889 -0.210 RESID 42 (C): H 7.794 7.794 8.421 -0.627 RESID 43 (F): N 118.841 118.841 122.700 -3.859 RESID 43 (F): HA 5.124 5.124 4.763 0.361 RESID 43 (F): C 178.045 178.045 172.691 5.354 RESID 43 (F): CA 56.490 56.490 57.129 -0.639 RESID 43 (F): CB 44.957 44.957 43.976 0.981 RESID 43 (F): H 8.509 8.509 8.480 0.029 RESID 44 (M): N 119.494 119.494 125.674 -6.180 RESID 44 (M): HA 5.442 5.442 4.934 0.508 RESID 44 (M): C 174.336 174.336 173.762 0.574 RESID 44 (M): CA 52.992 52.992 52.912 0.080 RESID 44 (M): CB 33.835 33.835 35.195 -1.360 RESID 44 (M): H 9.110 9.110 8.111 0.999 RESID 45 (V): N 117.666 117.666 121.034 -3.368 RESID 45 (V): HA 5.387 5.387 4.794 0.593 RESID 45 (V): C 177.844 177.844 173.927 3.917 RESID 45 (V): CA 59.633 59.633 59.725 -0.092 RESID 45 (V): CB 34.280 34.280 34.182 0.098 RESID 45 (V): H 9.345 9.345 8.677 0.668 RESID 46 (Y): N 117.876 117.876 123.081 -5.205 RESID 46 (Y): HA 6.005 6.005 5.088 0.917 RESID 46 (Y): C 173.152 173.152 175.179 -2.027 RESID 46 (Y): CA 56.683 56.683 57.526 -0.844 RESID 46 (Y): CB 41.025 41.025 42.206 -1.181 RESID 46 (Y): H 8.145 8.145 9.382 -1.237 RESID 47 (D): N 119.783 119.783 122.767 -2.984 RESID 47 (D): HA 4.885 4.885 4.746 0.139 RESID 47 (D): C 176.040 176.040 176.351 -0.311 RESID 47 (D): CA 53.826 53.826 54.618 -0.792 RESID 47 (D): CB 41.067 41.067 41.612 -0.545 RESID 47 (D): H 8.690 8.690 9.030 -0.340 RESID 48 (R): N 116.008 116.008 117.348 -1.340 RESID 48 (R): HA 4.738 4.738 4.751 -0.013 RESID 48 (R): C 175.495 175.495 174.951 0.544 RESID 48 (R): CA 54.345 54.345 53.632 0.713 RESID 48 (R): CB 34.662 34.662 34.598 0.064 RESID 48 (R): H 7.627 7.627 7.993 -0.366 RESID 49 (T): N 110.526 110.526 114.311 -3.785 RESID 49 (T): HA 3.790 3.790 4.277 -0.487 RESID 49 (T): C 176.951 176.951 174.767 2.184 RESID 49 (T): CA 62.112 62.112 62.633 -0.521 RESID 49 (T): CB 70.189 70.189 69.292 0.897 RESID 49 (T): H 8.173 8.173 8.173 0.000 RESID 50 (N): N 112.515 112.515 118.414 -5.899 RESID 50 (N): HA 3.249 3.249 3.513 -0.264 RESID 50 (N): C 178.172 178.172 173.426 4.746 RESID 50 (N): CA 54.377 54.377 53.570 0.807 RESID 50 (N): CB 36.907 36.907 37.065 -0.158 RESID 50 (N): H 9.654 9.654 8.154 1.500 RESID 51 (F): N 110.557 110.557 109.732 0.825 RESID 51 (F): HA 2.650 2.650 2.848 -0.198 RESID 51 (F): C 176.292 176.292 174.253 2.039 RESID 51 (F): CA 55.668 55.668 57.951 -2.283 RESID 51 (F): CB 35.932 35.932 35.179 0.753 RESID 51 (F): H 7.568 7.568 7.777 -0.209 RESID 52 (M): N 117.547 117.547 117.022 0.525 RESID 52 (M): HA 4.859 4.859 4.938 -0.079 RESID 52 (M): C 177.399 177.399 175.550 1.849 RESID 52 (M): CA 53.946 53.946 54.775 -0.829 RESID 52 (M): CB 35.335 35.335 37.038 -1.704 RESID 52 (M): H 6.355 6.355 7.487 -1.132 RESID 53 (G): N 103.445 103.445 107.303 -3.858 RESID 53 (G): C 175.327 175.327 174.163 1.164 RESID 53 (G): CA 44.583 44.583 44.833 -0.250 RESID 53 (G): H 8.256 8.256 8.689 -0.433 RESID 54 (R): N 124.195 124.195 122.811 1.384 RESID 54 (R): HA 4.162 4.162 4.042 0.120 RESID 54 (R): C 177.235 177.235 175.467 1.768 RESID 54 (R): CA 57.200 57.200 57.295 -0.095 RESID 54 (R): CB 31.215 31.215 30.398 0.817 RESID 54 (R): H 9.034 9.034 8.602 0.432 RESID 55 (Q): N 118.867 118.867 121.146 -2.279 RESID 55 (Q): HA 5.019 5.019 4.936 0.083 RESID 55 (Q): C 176.166 176.166 173.776 2.390 RESID 55 (Q): CA 53.114 53.114 53.125 -0.011 RESID 55 (Q): CB 31.471 31.471 31.655 -0.184 RESID 55 (Q): H 7.657 7.657 8.117 -0.460 RESID 56 (Y): N 117.323 117.323 118.179 -0.856 RESID 56 (Y): HA 4.450 4.450 4.642 -0.192 RESID 56 (Y): C 177.276 177.276 174.023 3.253 RESID 56 (Y): CA 57.213 57.213 56.941 0.272 RESID 56 (Y): CB 41.560 41.560 42.272 -0.712 RESID 56 (Y): H 8.704 8.704 8.581 0.123 RESID 57 (F): N 125.557 125.557 124.157 1.400 RESID 57 (F): HA 5.217 5.217 4.860 0.357 RESID 57 (F): C 176.412 176.412 174.357 2.055 RESID 57 (F): CA 58.371 58.371 57.451 0.920 RESID 57 (F): CB 40.989 40.989 39.987 1.002 RESID 57 (F): H 8.600 8.600 9.006 -0.406 RESID 58 (L): N 129.141 129.141 129.688 -0.547 RESID 58 (L): HA 4.355 4.355 4.687 -0.332 RESID 58 (L): C 177.356 177.356 175.314 2.042 RESID 58 (L): CA 53.850 53.850 53.405 0.445 RESID 58 (L): CB 44.886 44.886 42.930 1.956 RESID 58 (L): H 8.969 8.969 8.721 0.248 RESID 59 (R): N 118.569 118.569 122.356 -3.787 RESID 59 (R): HA 4.563 4.563 4.614 -0.051 RESID 59 (R): C 175.341 175.341 175.617 -0.276 RESID 59 (R): CA 53.734 53.734 53.713 0.021 RESID 59 (R): CB 32.396 32.396 32.497 -0.101 RESID 59 (R): H 7.107 7.107 8.085 -0.978 RESID 60 (R): N 121.635 121.635 122.446 -0.811 RESID 60 (R): HA 3.965 3.965 3.883 0.082 RESID 60 (R): C 175.525 175.525 175.361 0.164 RESID 60 (R): CA 57.954 57.954 57.721 0.232 RESID 60 (R): CB 30.890 30.890 29.511 1.379 RESID 60 (R): H 8.258 8.258 7.979 0.279 RESID 61 (G): N 112.955 112.955 114.489 -1.534 RESID 61 (G): C 180.518 180.518 171.319 9.199 RESID 61 (G): CA 44.678 44.678 44.726 -0.048 RESID 61 (G): H 8.706 8.706 7.986 0.720 RESID 62 (E): N 117.563 117.563 119.703 -2.140 RESID 62 (E): HA 4.549 4.549 4.576 -0.027 RESID 62 (E): C 176.249 176.249 175.237 1.012 RESID 62 (E): CA 55.813 55.813 55.124 0.689 RESID 62 (E): CB 32.844 32.844 32.001 0.843 RESID 62 (E): H 8.161 8.161 8.298 -0.137 RESID 63 (Y): N 119.057 119.057 125.459 -6.402 RESID 63 (Y): HA 5.176 5.176 4.939 0.237 RESID 63 (Y): CA 55.273 55.273 56.197 -0.924 RESID 63 (Y): CB 38.048 38.048 39.121 -1.073 RESID 63 (Y): H 8.827 8.827 9.011 -0.184 RESID 64 (P): HA 3.684 3.684 4.054 -0.370 RESID 64 (P): CA 64.970 64.970 63.577 1.393 RESID 64 (P): CB 32.135 32.135 32.360 -0.225 RESID 65 (D): N 118.810 118.810 116.035 2.775 RESID 65 (D): HA 5.047 5.047 5.313 -0.266 RESID 65 (D): C 174.175 174.175 174.901 -0.726 RESID 65 (D): CA 53.574 53.574 53.687 -0.112 RESID 65 (D): CB 39.805 39.805 44.397 -4.592 RESID 65 (D): H 8.600 8.600 7.682 0.918 RESID 66 (Y): N 119.662 119.662 118.474 1.188 RESID 66 (Y): HA 4.401 4.401 4.855 -0.454 RESID 66 (Y): C 175.431 175.431 174.221 1.210 RESID 66 (Y): CA 60.973 60.973 57.243 3.730 RESID 66 (Y): CB 38.024 38.024 39.226 -1.202 RESID 66 (Y): H 6.530 6.530 8.052 -1.522 RESID 67 (M): N 121.502 121.502 119.431 2.071 RESID 67 (M): HA 3.626 3.626 4.377 -0.751 RESID 67 (M): C 172.742 172.742 177.612 -4.870 RESID 67 (M): CA 59.998 59.998 55.969 4.029 RESID 67 (M): CB 32.064 32.064 33.195 -1.131 RESID 67 (M): H 8.299 8.299 8.109 0.190 RESID 68 (R): N 116.824 116.824 117.611 -0.787 RESID 68 (R): HA 4.155 4.155 4.394 -0.239 RESID 68 (R): C 171.982 171.982 177.297 -5.315 RESID 68 (R): CA 58.600 58.600 57.523 1.077 RESID 68 (R): CB 31.056 31.056 30.234 0.822 RESID 68 (R): H 6.919 6.919 8.384 -1.465 RESID 69 (T): N 111.292 111.292 114.163 -2.871 RESID 69 (T): HA 4.101 4.101 4.218 -0.117 RESID 69 (T): C 174.584 174.584 174.688 -0.104 RESID 69 (T): CA 65.512 65.512 65.224 0.288 RESID 69 (T): CB 68.821 68.821 68.899 -0.078 RESID 69 (T): H 8.020 8.020 8.112 -0.092 RESID 70 (M): N 117.481 117.481 117.811 -0.330 RESID 70 (M): HA 4.496 4.496 4.676 -0.180 RESID 70 (M): C 175.015 175.015 175.739 -0.724 RESID 70 (M): CA 56.029 56.029 55.844 0.185 RESID 70 (M): CB 33.013 33.013 34.730 -1.717 RESID 70 (M): H 8.315 8.315 7.467 0.848 RESID 71 (G): N 108.537 108.537 108.553 -0.016 RESID 71 (G): C 176.534 176.534 174.168 2.366 RESID 71 (G): CA 47.209 47.209 45.264 1.945 RESID 71 (G): H 7.352 7.352 7.802 -0.450 RESID 72 (M): N 118.363 118.363 118.828 -0.465 RESID 72 (M): HA 4.375 4.375 4.721 -0.346 RESID 72 (M): C 176.034 176.034 175.694 0.340 RESID 72 (M): CA 55.884 55.884 54.402 1.482 RESID 72 (M): CB 35.756 35.756 35.066 0.691 RESID 72 (M): H 7.888 7.888 7.594 0.294 RESID 73 (N): N 119.052 119.052 123.155 -4.103 RESID 73 (N): HA 4.721 4.721 4.920 -0.199 RESID 73 (N): C 177.307 177.307 174.225 3.082 RESID 73 (N): CA 53.866 53.866 52.484 1.382 RESID 73 (N): CB 39.872 39.872 37.362 2.510 RESID 73 (N): H 8.956 8.956 8.797 0.159 RESID 74 (D): N 118.536 118.536 116.886 1.650 RESID 74 (D): HA 4.876 4.876 4.679 0.197 RESID 74 (D): C 177.595 177.595 174.460 3.135 RESID 74 (D): CA 52.546 52.546 53.807 -1.262 RESID 74 (D): CB 44.043 44.043 42.261 1.782 RESID 74 (D): H 7.831 7.831 7.617 0.214 RESID 75 (C): N 116.378 116.378 117.043 -0.665 RESID 75 (C): HA 4.661 4.661 5.166 -0.505 RESID 75 (C): C 177.301 177.301 175.126 2.175 RESID 75 (C): CA 58.072 58.072 56.643 1.429 RESID 75 (C): CB 29.613 29.613 30.232 -0.619 RESID 75 (C): H 8.527 8.527 8.608 -0.081 RESID 76 (V): N 116.516 116.516 119.182 -2.666 RESID 76 (V): HA 3.910 3.910 4.183 -0.273 RESID 76 (V): C 175.906 175.906 176.269 -0.363 RESID 76 (V): CA 63.823 63.823 63.163 0.660 RESID 76 (V): CB 32.705 32.705 31.926 0.779 RESID 76 (V): H 7.296 7.296 8.538 -1.242 RESID 77 (R): N 120.435 120.435 122.516 -2.081 RESID 77 (R): HA 4.380 4.380 4.454 -0.074 RESID 77 (R): C 175.519 175.519 176.316 -0.797 RESID 77 (R): CA 55.408 55.408 56.636 -1.228 RESID 77 (R): CB 34.212 34.212 32.239 1.973 RESID 77 (R): H 8.923 8.923 8.789 0.134 RESID 78 (S): N 110.315 110.315 114.366 -4.051 RESID 78 (S): HA 4.533 4.533 5.503 -0.970 RESID 78 (S): C 177.603 177.603 172.630 4.973 RESID 78 (S): CA 59.512 59.512 56.841 2.671 RESID 78 (S): CB 65.883 65.883 66.257 -0.374 RESID 78 (S): H 8.100 8.100 8.078 0.022 RESID 79 (C): N 112.901 112.901 116.749 -3.848 RESID 79 (C): HA 6.317 6.317 5.400 0.917 RESID 79 (C): C 179.601 179.601 172.568 7.033 RESID 79 (C): CA 56.479 56.479 57.817 -1.338 RESID 79 (C): CB 32.350 32.350 31.905 0.445 RESID 79 (C): H 9.438 9.438 9.270 0.168 RESID 80 (R): N 122.877 122.877 120.400 2.477 RESID 80 (R): HA 5.027 5.027 4.680 0.347 RESID 80 (R): C 176.888 176.888 173.708 3.180 RESID 80 (R): CA 54.686 54.686 54.629 0.057 RESID 80 (R): CB 34.686 34.686 34.468 0.219 RESID 80 (R): H 10.005 10.005 8.704 1.301 RESID 81 (M): N 125.699 125.699 123.531 2.168 RESID 81 (M): HA 3.494 3.494 4.596 -1.102 RESID 81 (M): C 176.369 176.369 175.058 1.311 RESID 81 (M): CA 55.587 55.587 54.730 0.858 RESID 81 (M): CB 34.241 34.241 34.770 -0.529 RESID 81 (M): H 9.198 9.198 8.535 0.663 RESID 82 (I): N 131.119 131.119 125.423 5.696 RESID 82 (I): HA 4.034 4.034 4.378 -0.344 RESID 82 (I): CA 58.850 58.850 56.897 1.953 RESID 82 (I): CB 38.193 38.193 36.659 1.534 RESID 82 (I): H 7.744 7.744 8.368 -0.624 RESID 83 (P): HA 4.201 4.201 4.605 -0.404 RESID 83 (P): C 176.434 176.434 177.188 -0.754 RESID 83 (P): CA 62.426 62.426 62.226 0.200 RESID 83 (P): CB 32.394 32.394 32.528 -0.134 RESID 84 (L): N 120.509 120.509 122.930 -2.421 RESID 84 (L): HA 4.240 4.240 4.307 -0.067 RESID 84 (L): C 174.899 174.899 176.333 -1.434 RESID 84 (L): CA 54.527 54.527 54.434 0.093 RESID 84 (L): CB 41.560 41.560 39.702 1.858 RESID 84 (L): H 7.873 7.873 8.476 -0.603 RESID 85 (H): N 125.245 125.245 121.485 3.760 RESID 85 (H): HA 4.584 4.584 4.766 -0.182 RESID 85 (H): CA 56.167 56.167 54.538 1.629 RESID 85 (H): CB 32.644 32.644 28.846 3.798 RESID 85 (H): H 8.600 8.600 7.779 0.821 RESID 86 (H): HA 4.761 4.761 4.531 0.230 RESID 86 (H): C 177.250 177.250 174.763 2.487 RESID 86 (H): CA 54.709 54.709 55.805 -1.096 RESID 86 (H): CB 29.670 29.670 29.522 0.148 RESID 86 (H): H 8.500 8.500 8.074 0.426 RESID 87 (G): N 107.909 107.909 113.129 -5.220 RESID 87 (G): C 178.627 178.627 173.547 5.080 RESID 87 (G): CA 44.861 44.861 44.531 0.330 RESID 87 (G): H 6.662 6.662 7.774 -1.112 RESID 88 (S): N 116.742 116.742 116.322 0.420 RESID 88 (S): HA 4.528 4.528 4.770 -0.242 RESID 88 (S): C 178.527 178.527 173.105 5.422 RESID 88 (S): CA 58.279 58.279 57.825 0.454 RESID 88 (S): CB 64.360 64.360 65.998 -1.638 RESID 88 (S): H 8.235 8.235 8.077 0.158 RESID 89 (F): N 119.985 119.985 121.574 -1.589 RESID 89 (F): HA 4.568 4.568 5.113 -0.545 RESID 89 (F): C 176.551 176.551 175.326 1.225 RESID 89 (F): CA 56.735 56.735 57.511 -0.776 RESID 89 (F): CB 41.321 41.321 41.589 -0.268 RESID 89 (F): H 8.478 8.478 8.782 -0.304 RESID 90 (K): N 122.179 122.179 127.082 -4.903 RESID 90 (K): HA 5.156 5.156 4.840 0.316 RESID 90 (K): C 177.501 177.501 173.562 3.939 RESID 90 (K): CA 57.812 57.812 56.571 1.241 RESID 90 (K): CB 35.701 35.701 36.377 -0.676 RESID 90 (K): H 9.130 9.130 8.637 0.493 RESID 91 (M): N 127.037 127.037 125.937 1.100 RESID 91 (M): HA 4.835 4.835 4.742 0.093 RESID 91 (M): C 179.276 179.276 173.839 5.437 RESID 91 (M): CA 54.527 54.527 53.539 0.988 RESID 91 (M): CB 36.920 36.920 36.462 0.458 RESID 91 (M): H 9.202 9.202 8.711 0.491 RESID 92 (R): N 121.520 121.520 125.672 -4.152 RESID 92 (R): HA 4.868 4.868 4.508 0.360 RESID 92 (R): C 177.432 177.432 174.927 2.505 RESID 92 (R): CA 54.998 54.998 55.273 -0.275 RESID 92 (R): CB 34.485 34.485 31.645 2.840 RESID 92 (R): H 8.776 8.776 8.816 -0.040 RESID 93 (L): N 124.749 124.749 124.818 -0.069 RESID 93 (L): HA 4.275 4.275 4.518 -0.243 RESID 93 (L): C 176.662 176.662 175.531 1.131 RESID 93 (L): CA 53.696 53.696 53.768 -0.072 RESID 93 (L): CB 44.890 44.890 44.572 0.318 RESID 93 (L): H 8.841 8.841 8.779 0.062 RESID 94 (Y): N 116.673 116.673 121.454 -4.781 RESID 94 (Y): HA 5.424 5.424 5.007 0.417 RESID 94 (Y): C 175.232 175.232 176.234 -1.002 RESID 94 (Y): CA 57.061 57.061 57.230 -0.169 RESID 94 (Y): CB 40.363 40.363 41.627 -1.264 RESID 94 (Y): H 8.161 8.161 8.797 -0.636 RESID 95 (E): N 121.556 121.556 123.002 -1.446 RESID 95 (E): HA 4.034 4.034 4.366 -0.332 RESID 95 (E): C 174.587 174.587 176.774 -2.187 RESID 95 (E): CA 58.960 58.960 58.949 0.011 RESID 95 (E): CB 33.524 33.524 30.475 3.049 RESID 95 (E): H 8.537 8.537 8.728 -0.191 RESID 96 (H): N 113.214 113.214 117.470 -4.256 RESID 96 (H): HA 5.306 5.306 4.722 0.584 RESID 96 (H): C 175.830 175.830 175.253 0.577 RESID 96 (H): CA 53.146 53.146 54.267 -1.121 RESID 96 (H): CB 33.364 33.364 32.799 0.565 RESID 96 (H): H 8.154 8.154 7.915 0.239 RESID 97 (S): N 115.997 115.997 115.789 0.208 RESID 97 (S): HA 4.196 4.196 4.602 -0.406 RESID 97 (S): C 177.588 177.588 174.703 2.885 RESID 97 (S): CA 59.180 59.180 61.097 -1.917 RESID 97 (S): CB 63.740 63.740 63.731 0.009 RESID 97 (S): H 8.728 8.728 8.649 0.079 RESID 98 (D): N 116.560 116.560 120.290 -3.730 RESID 98 (D): HA 3.965 3.965 4.261 -0.296 RESID 98 (D): C 176.991 176.991 175.698 1.293 RESID 98 (D): CA 56.873 56.873 56.931 -0.058 RESID 98 (D): CB 39.514 39.514 39.558 -0.044 RESID 98 (D): H 9.714 9.714 8.669 1.045 RESID 99 (M): N 112.109 112.109 120.060 -7.951 RESID 99 (M): HA 2.689 2.689 4.160 -1.471 RESID 99 (M): C 176.133 176.133 174.947 1.186 RESID 99 (M): CA 56.596 56.596 54.083 2.513 RESID 99 (M): CB 27.203 27.203 32.424 -5.221 RESID 99 (M): H 8.425 8.425 7.926 0.499 RESID 100 (G): N 104.572 104.572 108.762 -4.190 RESID 100 (G): C 177.855 177.855 174.500 3.355 RESID 100 (G): CA 44.345 44.345 43.670 0.674 RESID 100 (G): H 6.670 6.670 7.590 -0.920 RESID 101 (G): N 105.792 105.792 107.264 -1.472 RESID 101 (G): C 177.525 177.525 174.278 3.247 RESID 101 (G): CA 45.106 45.106 45.122 -0.016 RESID 101 (G): H 8.446 8.446 8.053 0.393 RESID 102 (R): N 121.688 121.688 121.259 0.429 RESID 102 (R): HA 3.998 3.998 4.279 -0.281 RESID 102 (R): C 177.803 177.803 176.549 1.254 RESID 102 (R): CA 58.368 58.368 56.174 2.194 RESID 102 (R): CB 31.684 31.684 30.932 0.752 RESID 102 (R): H 8.785 8.785 8.483 0.302 RESID 103 (M): N 122.371 122.371 122.083 0.288 RESID 103 (M): HA 4.754 4.754 4.858 -0.104 RESID 103 (M): C 175.490 175.490 174.680 0.810 RESID 103 (M): CA 53.993 53.993 54.326 -0.333 RESID 103 (M): CB 34.860 34.860 33.203 1.657 RESID 103 (M): H 7.905 7.905 8.309 -0.404 RESID 104 (M): N 127.629 127.629 124.121 3.508 RESID 104 (M): HA 4.318 4.318 4.423 -0.105 RESID 104 (M): C 177.870 177.870 174.593 3.277 RESID 104 (M): CA 54.080 54.080 54.709 -0.629 RESID 104 (M): CB 35.315 35.315 35.500 -0.185 RESID 104 (M): H 8.796 8.796 8.244 0.552 RESID 105 (E): N 123.753 123.753 122.429 1.324 RESID 105 (E): HA 4.846 4.846 4.868 -0.022 RESID 105 (E): C 176.871 176.871 175.644 1.227 RESID 105 (E): CA 55.688 55.688 55.328 0.360 RESID 105 (E): CB 33.515 33.515 31.020 2.495 RESID 105 (E): H 8.467 8.467 8.379 0.088 RESID 106 (L): N 125.076 125.076 125.828 -0.752 RESID 106 (L): HA 4.888 4.888 4.890 -0.002 RESID 106 (L): C 175.666 175.666 175.206 0.460 RESID 106 (L): CA 54.900 54.900 54.307 0.593 RESID 106 (L): CB 46.797 46.797 44.136 2.661 RESID 106 (L): H 8.933 8.933 8.871 0.062 RESID 107 (M): N 120.889 120.889 125.025 -4.136 RESID 107 (M): HA 5.152 5.152 4.902 0.250 RESID 107 (M): C 177.873 177.873 174.903 2.970 RESID 107 (M): CA 55.430 55.430 56.455 -1.025 RESID 107 (M): CB 35.107 35.107 34.675 0.432 RESID 107 (M): H 9.099 9.099 8.842 0.257 RESID 108 (D): N 120.261 120.261 119.352 0.909 RESID 108 (D): HA 4.449 4.449 4.796 -0.347 RESID 108 (D): C 178.998 178.998 174.967 4.031 RESID 108 (D): CA 51.953 51.953 51.698 0.255 RESID 108 (D): CB 43.335 43.335 41.804 1.531 RESID 108 (D): H 7.874 7.874 7.916 -0.042 RESID 109 (D): N 115.191 115.191 118.357 -3.166 RESID 109 (D): HA 4.838 4.838 4.738 0.100 RESID 109 (D): C 174.768 174.768 175.542 -0.774 RESID 109 (D): CA 55.106 55.106 54.496 0.610 RESID 109 (D): CB 41.058 41.058 41.215 -0.157 RESID 109 (D): H 8.065 8.065 8.441 -0.376 RESID 110 (C): N 120.716 120.716 121.963 -1.247 RESID 110 (C): HA 5.139 5.139 4.909 0.230 RESID 110 (C): CA 55.817 55.817 56.033 -0.216 RESID 110 (C): CB 29.730 29.730 28.613 1.117 RESID 110 (C): H 9.583 9.583 8.546 1.037 RESID 111 (P): HA 3.971 3.971 3.849 0.122 RESID 111 (P): CA 64.144 64.144 64.313 -0.169 RESID 111 (P): CB 31.909 31.909 31.951 -0.042 RESID 112 (N): N 116.300 116.300 115.176 1.124 RESID 112 (N): HA 4.775 4.775 4.792 -0.017 RESID 112 (N): C 175.948 175.948 175.557 0.391 RESID 112 (N): CA 54.121 54.121 52.192 1.929 RESID 112 (N): CB 38.709 38.709 38.893 -0.184 RESID 112 (N): H 7.385 7.385 7.690 -0.305 RESID 113 (L): N 129.895 129.895 124.519 5.376 RESID 113 (L): HA 4.157 4.157 3.802 0.355 RESID 113 (L): C 173.709 173.709 177.673 -3.964 RESID 113 (L): CA 58.889 58.889 57.472 1.417 RESID 113 (L): CB 42.451 42.451 42.159 0.292 RESID 113 (L): H 8.154 8.154 8.321 -0.167 RESID 114 (M): N 120.939 120.939 118.042 2.897 RESID 114 (M): HA 4.204 4.204 4.020 0.184 RESID 114 (M): C 171.942 171.942 177.499 -5.557 RESID 114 (M): CA 58.354 58.354 58.645 -0.291 RESID 114 (M): CB 31.118 31.118 32.072 -0.954 RESID 114 (M): H 8.421 8.421 8.141 0.280 RESID 115 (D): N 119.204 119.204 117.893 1.311 RESID 115 (D): HA 4.273 4.273 4.501 -0.228 RESID 115 (D): C 174.228 174.228 177.778 -3.550 RESID 115 (D): CA 56.737 56.737 55.999 0.738 RESID 115 (D): CB 40.621 40.621 40.504 0.117 RESID 115 (D): H 7.695 7.695 7.677 0.018 RESID 116 (R): N 116.937 116.937 118.781 -1.844 RESID 116 (R): HA 4.058 4.058 4.098 -0.040 RESID 116 (R): C 174.084 174.084 177.680 -3.596 RESID 116 (R): CA 57.839 57.839 57.590 0.249 RESID 116 (R): CB 32.099 32.099 29.947 2.152 RESID 116 (R): H 7.118 7.118 7.209 -0.091 RESID 117 (F): N 113.914 113.914 114.087 -0.173 RESID 117 (F): HA 5.125 5.125 4.830 0.295 RESID 117 (F): C 175.681 175.681 174.805 0.876 RESID 117 (F): CA 57.040 57.040 55.699 1.341 RESID 117 (F): CB 41.881 41.881 38.840 3.041 RESID 117 (F): H 8.641 8.641 7.517 1.124 RESID 118 (N): N 117.137 117.137 116.102 1.035 RESID 118 (N): HA 4.846 4.846 4.472 0.374 RESID 118 (N): C 177.553 177.553 174.319 3.234 RESID 118 (N): CA 55.038 55.038 54.288 0.749 RESID 118 (N): CB 38.049 38.049 36.483 1.566 RESID 118 (N): H 8.478 8.478 8.057 0.421 RESID 119 (M): N 114.316 114.316 118.981 -4.665 RESID 119 (M): HA 4.386 4.386 4.627 -0.241 RESID 119 (M): C 178.321 178.321 174.324 3.997 RESID 119 (M): CA 55.950 55.950 54.675 1.275 RESID 119 (M): CB 37.233 37.233 34.347 2.886 RESID 119 (M): H 7.286 7.286 7.387 -0.101 RESID 120 (S): N 111.310 111.310 120.147 -8.837 RESID 120 (S): HA 4.682 4.682 4.861 -0.179 RESID 120 (S): C 179.047 179.047 173.044 6.003 RESID 120 (S): CA 57.435 57.435 57.010 0.425 RESID 120 (S): CB 65.594 65.594 64.429 1.165 RESID 120 (S): H 8.361 8.361 8.468 -0.107 RESID 121 (D): N 120.422 120.422 121.419 -0.997 RESID 121 (D): HA 5.082 5.082 5.349 -0.267 RESID 121 (D): C 177.532 177.532 174.691 2.841 RESID 121 (D): CA 53.630 53.630 53.538 0.092 RESID 121 (D): CB 43.513 43.513 42.917 0.596 RESID 121 (D): H 6.829 6.829 6.923 -0.094 RESID 122 (F): N 120.611 120.611 120.306 0.305 RESID 122 (F): HA 4.695 4.695 4.955 -0.260 RESID 122 (F): C 177.316 177.316 175.448 1.868 RESID 122 (F): CA 57.660 57.660 56.164 1.496 RESID 122 (F): CB 40.871 40.871 40.979 -0.108 RESID 122 (F): H 8.376 8.376 8.341 0.035 RESID 123 (H): N 116.193 116.193 118.378 -2.185 RESID 123 (H): HA 4.765 4.765 5.219 -0.454 RESID 123 (H): C 176.431 176.431 175.736 0.695 RESID 123 (H): CA 57.604 57.604 56.168 1.436 RESID 123 (H): CB 33.280 33.280 31.462 1.818 RESID 123 (H): H 7.577 7.577 8.763 -1.186 RESID 124 (S): N 107.332 107.332 113.806 -6.474 RESID 124 (S): HA 4.698 4.698 5.178 -0.480 RESID 124 (S): C 178.179 178.179 172.820 5.359 RESID 124 (S): CA 59.556 59.556 57.500 2.056 RESID 124 (S): CB 65.667 65.667 65.903 -0.236 RESID 124 (S): H 8.256 8.256 8.473 -0.217 RESID 125 (C): N 113.874 113.874 120.103 -6.229 RESID 125 (C): HA 5.551 5.551 5.510 0.041 RESID 125 (C): C 179.655 179.655 172.907 6.748 RESID 125 (C): CA 57.871 57.871 58.051 -0.180 RESID 125 (C): CB 30.586 30.586 31.060 -0.474 RESID 125 (C): H 9.561 9.561 8.817 0.744 RESID 126 (H): N 124.829 124.829 122.761 2.068 RESID 126 (H): HA 5.481 5.481 5.390 0.091 RESID 126 (H): C 176.575 176.575 172.666 3.909 RESID 126 (H): CA 53.307 53.307 54.895 -1.587 RESID 126 (H): CB 35.123 35.123 33.833 1.290 RESID 126 (H): H 9.858 9.858 8.908 0.950 RESID 127 (V): N 128.620 128.620 125.748 2.872 RESID 127 (V): HA 3.874 3.874 4.060 -0.186 RESID 127 (V): C 176.660 176.660 174.540 2.120 RESID 127 (V): CA 63.485 63.485 61.249 2.236 RESID 127 (V): CB 30.999 30.999 33.080 -2.081 RESID 127 (V): H 9.408 9.408 8.663 0.745 RESID 128 (M): N 129.466 129.466 126.805 2.661 RESID 128 (M): HA 3.930 3.930 4.429 -0.499 RESID 128 (M): C 176.093 176.093 175.821 0.272 RESID 128 (M): CA 58.109 58.109 58.050 0.059 RESID 128 (M): CB 34.019 34.019 33.543 0.476 RESID 128 (M): H 7.906 7.906 8.355 -0.449 RESID 129 (D): N 116.435 116.435 114.571 1.864 RESID 129 (D): HA 4.832 4.832 4.647 0.185 RESID 129 (D): C 174.959 174.959 175.104 -0.145 RESID 129 (D): CA 54.180 54.180 54.345 -0.165 RESID 129 (D): CB 45.131 45.131 43.650 1.481 RESID 129 (D): H 8.349 8.349 7.463 0.886 RESID 130 (G): N 113.062 113.062 106.978 6.084 RESID 130 (G): C 183.642 183.642 172.027 11.615 RESID 130 (G): CA 44.472 44.472 44.235 0.237 RESID 130 (G): H 8.479 8.479 8.267 0.212 RESID 131 (H): N 114.389 114.389 118.679 -4.290 RESID 131 (H): HA 5.002 5.002 4.927 0.075 RESID 131 (H): C 176.470 176.470 173.715 2.755 RESID 131 (H): CA 56.318 56.318 55.524 0.794 RESID 131 (H): CB 34.035 34.035 32.640 1.395 RESID 131 (H): H 6.228 6.228 8.198 -1.970 RESID 132 (W): N 122.333 122.333 122.683 -0.350 RESID 132 (W): HA 5.135 5.135 5.190 -0.055 RESID 132 (W): C 177.557 177.557 174.824 2.733 RESID 132 (W): CA 56.896 56.896 56.057 0.839 RESID 132 (W): CB 33.795 33.795 31.867 1.928 RESID 132 (W): H 8.838 8.838 8.938 -0.100 RESID 133 (L): N 121.883 121.883 123.692 -1.809 RESID 133 (L): HA 5.122 5.122 5.108 0.014 RESID 133 (L): C 176.457 176.457 176.031 0.426 RESID 133 (L): CA 53.536 53.536 54.333 -0.797 RESID 133 (L): CB 46.570 46.570 43.336 3.234 RESID 133 (L): H 9.403 9.403 9.142 0.261 RESID 134 (V): N 123.013 123.013 123.016 -0.003 RESID 134 (V): HA 4.559 4.559 4.460 0.099 RESID 134 (V): C 177.780 177.780 174.719 3.061 RESID 134 (V): CA 60.949 60.949 61.325 -0.376 RESID 134 (V): CB 34.089 34.089 34.353 -0.264 RESID 134 (V): H 8.948 8.948 9.173 -0.225 RESID 135 (Y): N 122.405 122.405 126.219 -3.814 RESID 135 (Y): HA 5.540 5.540 4.851 0.689 RESID 135 (Y): C 172.456 172.456 176.171 -3.715 RESID 135 (Y): CA 55.997 55.997 56.855 -0.858 RESID 135 (Y): CB 39.745 39.745 40.269 -0.524 RESID 135 (Y): H 9.068 9.068 9.596 -0.528 RESID 136 (E): N 121.335 121.335 124.373 -3.038 RESID 136 (E): HA 4.103 4.103 4.332 -0.229 RESID 136 (E): C 176.022 176.022 176.782 -0.760 RESID 136 (E): CA 59.896 59.896 58.878 1.018 RESID 136 (E): CB 32.927 32.927 30.463 2.464 RESID 136 (E): H 9.360 9.360 8.395 0.965 RESID 137 (Q): N 111.530 111.530 116.224 -4.694 RESID 137 (Q): HA 4.967 4.967 4.752 0.215 RESID 137 (Q): CA 52.833 52.833 52.748 0.085 RESID 137 (Q): CB 29.142 29.142 30.952 -1.810 RESID 137 (Q): H 7.808 7.808 8.041 -0.233 RESID 138 (P): HA 4.142 4.142 4.185 -0.043 RESID 138 (P): C 176.607 176.607 177.030 -0.423 RESID 138 (P): CA 62.461 62.461 63.196 -0.735 RESID 138 (P): CB 33.193 33.193 32.598 0.595 RESID 139 (N): N 113.240 113.240 115.962 -2.722 RESID 139 (N): HA 3.356 3.356 4.026 -0.670 RESID 139 (N): C 177.996 177.996 173.800 4.196 RESID 139 (N): CA 54.247 54.247 54.133 0.114 RESID 139 (N): CB 36.635 36.635 36.876 -0.241 RESID 139 (N): H 9.683 9.683 8.225 1.458 RESID 140 (Y): N 113.289 113.289 109.710 3.579 RESID 140 (Y): HA 2.760 2.760 3.060 -0.300 RESID 140 (Y): C 176.488 176.488 174.789 1.699 RESID 140 (Y): CA 55.296 55.296 58.413 -3.117 RESID 140 (Y): CB 33.960 33.960 34.668 -0.708 RESID 140 (Y): H 8.000 8.000 7.603 0.397 RESID 141 (T): N 108.766 108.766 108.466 0.300 RESID 141 (T): HA 4.697 4.697 4.733 -0.036 RESID 141 (T): C 178.578 178.578 173.966 4.612 RESID 141 (T): CA 60.128 60.128 60.982 -0.854 RESID 141 (T): CB 72.848 72.848 72.516 0.332 RESID 141 (T): H 6.280 6.280 7.878 -1.598 RESID 142 (G): N 106.121 106.121 108.051 -1.930 RESID 142 (G): C 177.117 177.117 173.253 3.864 RESID 142 (G): CA 44.167 44.167 44.610 -0.443 RESID 142 (G): H 8.285 8.285 8.387 -0.102 RESID 143 (R): N 120.212 120.212 121.068 -0.856 RESID 143 (R): HA 3.936 3.936 3.926 0.010 RESID 143 (R): C 177.580 177.580 176.284 1.296 RESID 143 (R): CA 58.120 58.120 56.934 1.186 RESID 143 (R): CB 31.156 31.156 30.015 1.141 RESID 143 (R): H 8.583 8.583 8.270 0.313 RESID 144 (Q): N 119.516 119.516 121.755 -2.239 RESID 144 (Q): HA 4.891 4.891 4.721 0.170 RESID 144 (Q): C 176.985 176.985 175.205 1.780 RESID 144 (Q): CA 53.322 53.322 54.985 -1.663 RESID 144 (Q): CB 32.645 32.645 29.852 2.793 RESID 144 (Q): H 7.552 7.552 8.031 -0.479 RESID 145 (F): N 114.745 114.745 121.694 -6.949 RESID 145 (F): HA 4.657 4.657 4.823 -0.166 RESID 145 (F): C 176.969 176.969 174.591 2.378 RESID 145 (F): CA 55.906 55.906 56.649 -0.743 RESID 145 (F): CB 42.267 42.267 42.931 -0.664 RESID 145 (F): H 8.696 8.696 8.994 -0.298 RESID 146 (Y): N 124.271 124.271 127.606 -3.335 RESID 146 (Y): HA 5.274 5.274 4.790 0.484 RESID 146 (Y): C 176.212 176.212 174.185 2.027 RESID 146 (Y): CA 55.740 55.740 57.594 -1.854 RESID 146 (Y): CB 38.234 38.234 38.100 0.134 RESID 146 (Y): H 8.915 8.915 9.047 -0.132 RESID 147 (L): N 103.207 103.207 129.419 -26.212 RESID 147 (L): HA 4.391 4.391 4.466 -0.075 RESID 147 (L): C 178.198 178.198 175.301 2.897 RESID 147 (L): CA 54.969 54.969 54.115 0.854 RESID 147 (L): CB 44.145 44.145 42.643 1.502 RESID 147 (L): H 9.229 9.229 8.722 0.507 RESID 148 (R): N 120.815 120.815 123.557 -2.742 RESID 148 (R): HA 4.579 4.579 4.857 -0.278 RESID 148 (R): CA 52.994 52.994 52.856 0.138 RESID 148 (R): CB 29.256 29.256 30.212 -0.956 RESID 148 (R): H 6.955 6.955 9.112 -2.157 RESID 149 (P): HA 4.186 4.186 4.292 -0.106 RESID 149 (P): C 175.154 175.154 176.881 -1.727 RESID 149 (P): CA 64.855 64.855 63.578 1.277 RESID 149 (P): CB 31.637 31.637 31.995 -0.358 RESID 150 (G): N 111.695 111.695 106.275 5.420 RESID 150 (G): C 179.740 179.740 172.040 7.700 RESID 150 (G): CA 44.613 44.613 44.424 0.189 RESID 150 (G): H 8.965 8.965 7.793 1.172 RESID 151 (E): N 118.822 118.822 120.121 -1.299 RESID 151 (E): HA 4.323 4.323 4.759 -0.436 RESID 151 (E): C 176.078 176.078 175.304 0.774 RESID 151 (E): CA 56.553 56.553 55.670 0.883 RESID 151 (E): CB 31.878 31.878 31.484 0.394 RESID 151 (E): H 8.403 8.403 8.316 0.087 RESID 152 (Y): N 123.055 123.055 122.135 0.920 RESID 152 (Y): HA 4.740 4.740 4.970 -0.230 RESID 152 (Y): C 176.413 176.413 176.464 -0.051 RESID 152 (Y): CA 56.970 56.970 57.552 -0.582 RESID 152 (Y): CB 38.774 38.774 41.157 -2.382 RESID 152 (Y): H 8.859 8.859 9.458 -0.599 RESID 153 (R): N 124.271 124.271 117.940 6.331 RESID 153 (R): HA 4.016 4.016 4.714 -0.698 RESID 153 (R): C 176.727 176.727 175.569 1.158 RESID 153 (R): CA 60.204 60.204 55.692 4.512 RESID 153 (R): CB 30.340 30.340 32.084 -1.744 RESID 153 (R): H 8.882 8.882 9.198 -0.316 RESID 154 (S): N 111.500 111.500 113.387 -1.887 RESID 154 (S): HA 5.194 5.194 4.639 0.555 RESID 154 (S): C 176.379 176.379 173.200 3.179 RESID 154 (S): CA 56.894 56.894 57.248 -0.354 RESID 154 (S): CB 66.352 66.352 65.957 0.395 RESID 154 (S): H 8.070 8.070 7.972 0.098 RESID 155 (Y): N 119.386 119.386 120.257 -0.871 RESID 155 (Y): HA 1.163 1.163 3.129 -1.966 RESID 155 (Y): C 174.639 174.639 176.403 -1.764 RESID 155 (Y): CA 57.369 57.369 59.792 -2.423 RESID 155 (Y): CB 38.399 38.399 36.919 1.480 RESID 155 (Y): H 7.638 7.638 7.509 0.129 RESID 156 (N): N 119.038 119.038 112.810 6.228 RESID 156 (N): HA 4.120 4.120 4.414 -0.294 RESID 156 (N): C 172.889 172.889 175.000 -2.111 RESID 156 (N): CA 55.596 55.596 53.162 2.434 RESID 156 (N): CB 38.621 38.621 37.927 0.694 RESID 156 (N): H 6.819 6.819 7.555 -0.736 RESID 157 (D): N 118.338 118.338 121.846 -3.508 RESID 157 (D): HA 4.581 4.581 4.511 0.070 RESID 157 (D): C 173.908 173.908 176.824 -2.916 RESID 157 (D): CA 57.382 57.382 57.204 0.178 RESID 157 (D): CB 41.627 41.627 41.943 -0.316 RESID 157 (D): H 7.791 7.791 7.802 -0.011 RESID 158 (W): N 114.610 114.610 119.477 -4.867 RESID 158 (W): HA 5.334 5.334 4.872 0.462 RESID 158 (W): C 175.711 175.711 176.468 -0.757 RESID 158 (W): CA 57.069 57.069 56.325 0.744 RESID 158 (W): CB 28.119 28.119 29.031 -0.912 RESID 158 (W): H 7.000 7.000 6.899 0.101 RESID 159 (G): N 108.647 108.647 108.321 0.326 RESID 159 (G): C 175.991 175.991 174.398 1.593 RESID 159 (G): CA 45.732 45.732 45.354 0.378 RESID 159 (G): H 7.588 7.588 7.932 -0.344 RESID 160 (G): N 107.348 107.348 105.968 1.380 RESID 160 (G): C 178.604 178.604 172.887 5.717 RESID 160 (G): CA 45.356 45.356 43.452 1.904 RESID 160 (G): H 7.326 7.326 7.675 -0.349 RESID 161 (V): N 118.047 118.047 112.092 5.955 RESID 161 (V): HA 4.252 4.252 4.426 -0.174 RESID 161 (V): C 175.118 175.118 174.757 0.361 RESID 161 (V): CA 63.303 63.303 61.755 1.548 RESID 161 (V): CB 32.835 32.835 32.249 0.586 RESID 161 (V): H 8.697 8.697 8.459 0.238 RESID 162 (T): N 111.630 111.630 108.550 3.080 RESID 162 (T): HA 3.659 3.659 4.213 -0.554 RESID 162 (T): C 179.191 179.191 173.390 5.801 RESID 162 (T): CA 59.431 59.431 60.705 -1.274 RESID 162 (T): CB 71.935 71.935 71.103 0.832 RESID 162 (T): H 7.864 7.864 7.372 0.492 RESID 163 (S): N 112.275 112.275 113.949 -1.674 RESID 163 (S): HA 4.018 4.018 4.837 -0.819 RESID 163 (S): C 178.307 178.307 173.731 4.576 RESID 163 (S): CA 57.968 57.968 58.145 -0.177 RESID 163 (S): CB 63.093 63.093 64.583 -1.490 RESID 163 (S): H 7.502 7.502 8.616 -1.114 RESID 164 (R): N 122.770 122.770 123.820 -1.050 RESID 164 (R): HA 4.425 4.425 4.410 0.015 RESID 164 (R): C 175.003 175.003 174.908 0.095 RESID 164 (R): CA 57.137 57.137 56.842 0.295 RESID 164 (R): CB 30.453 30.453 28.571 1.882 RESID 164 (R): H 7.578 7.578 8.022 -0.444 RESID 165 (M): N 122.454 122.454 120.935 1.519 RESID 165 (M): HA 4.620 4.620 4.938 -0.318 RESID 165 (M): C 177.244 177.244 176.899 0.345 RESID 165 (M): CA 56.192 56.192 55.256 0.936 RESID 165 (M): CB 37.269 37.269 33.925 3.344 RESID 165 (M): H 8.480 8.480 8.775 -0.295 RESID 166 (G): N 107.987 107.987 111.988 -4.001 RESID 166 (G): C 177.648 177.648 173.312 4.336 RESID 166 (G): CA 45.692 45.692 44.932 0.760 RESID 166 (G): H 9.046 9.046 8.751 0.295 RESID 167 (S): N 113.024 113.024 115.966 -2.942 RESID 167 (S): HA 4.562 4.562 5.663 -1.101 RESID 167 (S): C 179.104 179.104 172.732 6.372 RESID 167 (S): CA 58.729 58.729 56.201 2.528 RESID 167 (S): CB 64.816 64.816 65.562 -0.746 RESID 167 (S): H 8.257 8.257 7.960 0.297 RESID 168 (I): N 118.927 118.927 122.696 -3.769 RESID 168 (I): HA 5.508 5.508 5.118 0.390 RESID 168 (I): C 177.783 177.783 174.054 3.729 RESID 168 (I): CA 61.161 61.161 60.891 0.270 RESID 168 (I): CB 44.210 44.210 43.214 0.996 RESID 168 (I): H 8.922 8.922 9.031 -0.109 RESID 169 (R): N 124.820 124.820 124.462 0.358 RESID 169 (R): HA 5.045 5.045 4.875 0.170 RESID 169 (R): C 177.350 177.350 174.184 3.166 RESID 169 (R): CA 54.185 54.185 54.723 -0.538 RESID 169 (R): CB 34.991 34.991 34.698 0.293 RESID 169 (R): H 9.757 9.757 9.413 0.344 RESID 170 (R): N 122.951 122.951 126.647 -3.696 RESID 170 (R): HA 3.265 3.265 3.970 -0.705 RESID 170 (R): C 174.373 174.373 175.705 -1.332 RESID 170 (R): CA 55.170 55.170 54.040 1.130 RESID 170 (R): CB 30.150 30.150 29.512 0.638 RESID 170 (R): H 8.552 8.552 8.221 0.331 RESID 171 (I): N 123.280 123.280 126.829 -3.549 RESID 171 (I): HA 3.802 3.802 3.753 0.049 RESID 171 (I): C 177.088 177.088 174.996 2.092 RESID 171 (I): CA 62.561 62.561 62.260 0.301 RESID 171 (I): CB 36.326 36.326 35.332 0.994 RESID 171 (I): H 8.424 8.424 8.056 0.368 RESID 172 (T): N 117.270 117.270 121.028 -3.758 RESID 172 (T): HA 4.558 4.558 4.120 0.438 RESID 172 (T): C 177.651 177.651 172.144 5.507 RESID 172 (T): CA 60.095 60.095 60.812 -0.716 RESID 172 (T): CB 70.040 70.040 68.542 1.498 RESID 172 (T): H 7.299 7.299 8.335 -1.036 RESID 173 (D): N 121.598 121.598 121.865 -0.267 RESID 173 (D): HA 4.445 4.445 4.499 -0.054 RESID 173 (D): C 177.041 177.041 175.978 1.063 RESID 173 (D): CA 55.010 55.010 54.069 0.941 RESID 173 (D): CB 41.524 41.524 39.847 1.677 RESID 173 (D): H 8.477 8.477 7.859 0.618 N HA C CA CB H RESID 3 (K): -1.141 0.587 4.947 1.000 -0.175 0.226 RESID 4 (I): 5.720 -0.486 6.157 -1.297 -0.591 0.395 RESID 5 (I): -0.378 -0.394 2.152 0.958 0.420 -0.139 RESID 6 (F): -1.008 -0.260 1.803 0.582 0.894 -0.839 RESID 7 (Y): -1.186 0.104 -1.944 0.294 -2.375 -0.469 RESID 8 (E): -1.051 0.059 -1.599 1.729 1.560 0.302 RESID 9 (D): -4.349 0.614 ----- -1.001 1.227 -0.174 RESID 11 (N): ----- -1.209 ----- 1.697 -3.836 ----- RESID 13 (G): ----- ----- 4.762 0.921 ----- ----- RESID 14 (G): -1.074 ----- 2.741 0.300 ----- 0.027 RESID 15 (R): -5.233 -0.114 0.349 0.845 0.863 0.156 RESID 16 (Y): -9.856 0.622 1.824 -0.340 2.501 -0.511 RESID 17 (H): -4.048 0.013 4.452 0.610 0.296 -0.176 RESID 18 (E): 0.205 -0.012 1.373 -0.006 2.338 0.134 RESID 19 (C): -3.500 0.036 3.647 1.129 -0.678 0.149 RESID 20 (M): 8.136 0.592 1.901 -0.164 -0.040 0.345 RESID 21 (S): 62.538 -0.123 5.857 0.999 0.222 0.331 RESID 22 (D): -4.858 0.239 -2.010 0.902 0.890 -0.183 RESID 23 (C): -0.054 0.011 2.834 2.484 -1.110 0.781 RESID 24 (A): 2.962 -0.516 -0.382 1.793 -0.036 0.351 RESID 25 (D): -3.304 0.005 -0.496 1.174 -0.236 -0.013 RESID 26 (L): 4.594 -0.265 -3.351 0.950 0.045 -0.364 RESID 27 (H): -0.574 0.274 -0.019 -1.411 -1.283 0.333 RESID 28 (S): -1.188 -0.366 1.361 0.015 0.037 -0.656 RESID 29 (Y): -2.514 0.254 -0.022 -1.952 0.754 -0.336 RESID 30 (F): 1.982 -0.018 3.384 0.207 -0.261 -0.568 RESID 31 (N): -4.080 0.351 2.279 0.124 0.747 0.233 RESID 32 (R): 1.129 0.087 4.704 -0.733 0.217 -0.026 RESID 33 (C): -2.694 0.237 3.301 0.126 -1.671 -0.486 RESID 34 (H): 3.340 0.551 1.978 -0.162 0.929 -0.245 RESID 35 (S): -1.262 -0.017 6.520 3.307 1.079 0.416 RESID 36 (I): -5.298 1.165 2.493 0.363 3.471 -0.247 RESID 37 (R): 0.804 0.147 2.674 0.893 0.713 0.887 RESID 38 (V): -2.175 -0.113 -0.085 0.341 -1.216 0.016 RESID 39 (E): -0.293 -0.133 -0.734 1.230 1.105 -0.790 RESID 40 (S): -3.649 -0.232 5.046 -0.610 -0.988 0.233 RESID 41 (G): -2.417 ----- 7.594 -0.038 ----- 0.149 RESID 42 (C): -7.723 0.030 5.648 -1.014 -0.210 -0.627 RESID 43 (F): -3.859 0.361 5.354 -0.639 0.981 0.029 RESID 44 (M): -6.180 0.508 0.574 0.080 -1.360 0.999 RESID 45 (V): -3.368 0.593 3.917 -0.092 0.098 0.668 RESID 46 (Y): -5.205 0.917 -2.027 -0.844 -1.181 -1.237 RESID 47 (D): -2.984 0.139 -0.311 -0.792 -0.545 -0.340 RESID 48 (R): -1.340 -0.013 0.544 0.713 0.064 -0.366 RESID 49 (T): -3.785 -0.487 2.184 -0.521 0.897 0.000 RESID 50 (N): -5.899 -0.264 4.746 0.807 -0.158 1.500 RESID 51 (F): 0.825 -0.198 2.039 -2.283 0.753 -0.209 RESID 52 (M): 0.525 -0.079 1.849 -0.829 -1.704 -1.132 RESID 53 (G): -3.858 ----- 1.164 -0.250 ----- -0.433 RESID 54 (R): 1.384 0.120 1.768 -0.095 0.817 0.432 RESID 55 (Q): -2.279 0.083 2.390 -0.011 -0.184 -0.460 RESID 56 (Y): -0.856 -0.192 3.253 0.272 -0.712 0.123 RESID 57 (F): 1.400 0.357 2.055 0.920 1.002 -0.406 RESID 58 (L): -0.547 -0.332 2.042 0.445 1.956 0.248 RESID 59 (R): -3.787 -0.051 -0.276 0.021 -0.101 -0.978 RESID 60 (R): -0.811 0.082 0.164 0.232 1.379 0.279 RESID 61 (G): -1.534 ----- 9.199 -0.048 ----- 0.720 RESID 62 (E): -2.140 -0.027 1.012 0.689 0.843 -0.137 RESID 63 (Y): -6.402 0.237 ----- -0.924 -1.073 -0.184 RESID 64 (P): ----- -0.370 ----- 1.393 -0.225 ----- RESID 65 (D): 2.775 -0.266 -0.726 -0.112 -4.592 0.918 RESID 66 (Y): 1.188 -0.454 1.210 3.730 -1.202 -1.522 RESID 67 (M): 2.071 -0.751 -4.870 4.029 -1.131 0.190 RESID 68 (R): -0.787 -0.239 -5.315 1.077 0.822 -1.465 RESID 69 (T): -2.871 -0.117 -0.104 0.288 -0.078 -0.092 RESID 70 (M): -0.330 -0.180 -0.724 0.185 -1.717 0.848 RESID 71 (G): -0.016 ----- 2.366 1.945 ----- -0.450 RESID 72 (M): -0.465 -0.346 0.340 1.482 0.691 0.294 RESID 73 (N): -4.103 -0.199 3.082 1.382 2.510 0.159 RESID 74 (D): 1.650 0.197 3.135 -1.262 1.782 0.214 RESID 75 (C): -0.665 -0.505 2.175 1.429 -0.619 -0.081 RESID 76 (V): -2.666 -0.273 -0.363 0.660 0.779 -1.242 RESID 77 (R): -2.081 -0.074 -0.797 -1.228 1.973 0.134 RESID 78 (S): -4.051 -0.970 4.973 2.671 -0.374 0.022 RESID 79 (C): -3.848 0.917 7.033 -1.338 0.445 0.168 RESID 80 (R): 2.477 0.347 3.180 0.057 0.219 1.301 RESID 81 (M): 2.168 -1.102 1.311 0.858 -0.529 0.663 RESID 82 (I): 5.696 -0.344 ----- 1.953 1.534 -0.624 RESID 83 (P): ----- -0.404 -0.754 0.200 -0.134 ----- RESID 84 (L): -2.421 -0.067 -1.434 0.093 1.858 -0.603 RESID 85 (H): 3.760 -0.182 ----- 1.629 3.798 0.821 RESID 86 (H): ----- 0.230 2.487 -1.096 0.148 0.426 RESID 87 (G): -5.220 ----- 5.080 0.330 ----- -1.112 RESID 88 (S): 0.420 -0.242 5.422 0.454 -1.638 0.158 RESID 89 (F): -1.589 -0.545 1.225 -0.776 -0.268 -0.304 RESID 90 (K): -4.903 0.316 3.939 1.241 -0.676 0.493 RESID 91 (M): 1.100 0.093 5.437 0.988 0.458 0.491 RESID 92 (R): -4.152 0.360 2.505 -0.275 2.840 -0.040 RESID 93 (L): -0.069 -0.243 1.131 -0.072 0.318 0.062 RESID 94 (Y): -4.781 0.417 -1.002 -0.169 -1.264 -0.636 RESID 95 (E): -1.446 -0.332 -2.187 0.011 3.049 -0.191 RESID 96 (H): -4.256 0.584 0.577 -1.121 0.565 0.239 RESID 97 (S): 0.208 -0.406 2.885 -1.917 0.009 0.079 RESID 98 (D): -3.730 -0.296 1.293 -0.058 -0.044 1.045 RESID 99 (M): -7.951 -1.471 1.186 2.513 -5.221 0.499 RESID 100 (G): -4.190 ----- 3.355 0.674 ----- -0.920 RESID 101 (G): -1.472 ----- 3.247 -0.016 ----- 0.393 RESID 102 (R): 0.429 -0.281 1.254 2.194 0.752 0.302 RESID 103 (M): 0.288 -0.104 0.810 -0.333 1.657 -0.404 RESID 104 (M): 3.508 -0.105 3.277 -0.629 -0.185 0.552 RESID 105 (E): 1.324 -0.022 1.227 0.360 2.495 0.088 RESID 106 (L): -0.752 -0.002 0.460 0.593 2.661 0.062 RESID 107 (M): -4.136 0.250 2.970 -1.025 0.432 0.257 RESID 108 (D): 0.909 -0.347 4.031 0.255 1.531 -0.042 RESID 109 (D): -3.166 0.100 -0.774 0.610 -0.157 -0.376 RESID 110 (C): -1.247 0.230 ----- -0.216 1.117 1.037 RESID 111 (P): ----- 0.122 ----- -0.169 -0.042 ----- RESID 112 (N): 1.124 -0.017 0.391 1.929 -0.184 -0.305 RESID 113 (L): 5.376 0.355 -3.964 1.417 0.292 -0.167 RESID 114 (M): 2.897 0.184 -5.557 -0.291 -0.954 0.280 RESID 115 (D): 1.311 -0.228 -3.550 0.738 0.117 0.018 RESID 116 (R): -1.844 -0.040 -3.596 0.249 2.152 -0.091 RESID 117 (F): -0.173 0.295 0.876 1.341 3.041 1.124 RESID 118 (N): 1.035 0.374 3.234 0.749 1.566 0.421 RESID 119 (M): -4.665 -0.241 3.997 1.275 2.886 -0.101 RESID 120 (S): -8.837 -0.179 6.003 0.425 1.165 -0.107 RESID 121 (D): -0.997 -0.267 2.841 0.092 0.596 -0.094 RESID 122 (F): 0.305 -0.260 1.868 1.496 -0.108 0.035 RESID 123 (H): -2.185 -0.454 0.695 1.436 1.818 -1.186 RESID 124 (S): -6.474 -0.480 5.359 2.056 -0.236 -0.217 RESID 125 (C): -6.229 0.041 6.748 -0.180 -0.474 0.744 RESID 126 (H): 2.068 0.091 3.909 -1.587 1.290 0.950 RESID 127 (V): 2.872 -0.186 2.120 2.236 -2.081 0.745 RESID 128 (M): 2.661 -0.499 0.272 0.059 0.476 -0.449 RESID 129 (D): 1.864 0.185 -0.145 -0.165 1.481 0.886 RESID 130 (G): 6.084 ----- 11.615 0.237 ----- 0.212 RESID 131 (H): -4.290 0.075 2.755 0.794 1.395 -1.970 RESID 132 (W): -0.350 -0.055 2.733 0.839 1.928 -0.100 RESID 133 (L): -1.809 0.014 0.426 -0.797 3.234 0.261 RESID 134 (V): -0.003 0.099 3.061 -0.376 -0.264 -0.225 RESID 135 (Y): -3.814 0.689 -3.715 -0.858 -0.524 -0.528 RESID 136 (E): -3.038 -0.229 -0.760 1.018 2.464 0.965 RESID 137 (Q): -4.694 0.215 ----- 0.085 -1.810 -0.233 RESID 138 (P): ----- -0.043 -0.423 -0.735 0.595 ----- RESID 139 (N): -2.722 -0.670 4.196 0.114 -0.241 1.458 RESID 140 (Y): 3.579 -0.300 1.699 -3.117 -0.708 0.397 RESID 141 (T): 0.300 -0.036 4.612 -0.854 0.332 -1.598 RESID 142 (G): -1.930 ----- 3.864 -0.443 ----- -0.102 RESID 143 (R): -0.856 0.010 1.296 1.186 1.141 0.313 RESID 144 (Q): -2.239 0.170 1.780 -1.663 2.793 -0.479 RESID 145 (F): -6.949 -0.166 2.378 -0.743 -0.664 -0.298 RESID 146 (Y): -3.335 0.484 2.027 -1.854 0.134 -0.132 RESID 147 (L): -26.212 -0.075 2.897 0.854 1.502 0.507 RESID 148 (R): -2.742 -0.278 ----- 0.138 -0.956 -2.157 RESID 149 (P): ----- -0.106 -1.727 1.277 -0.358 ----- RESID 150 (G): 5.420 ----- 7.700 0.189 ----- 1.172 RESID 151 (E): -1.299 -0.436 0.774 0.883 0.394 0.087 RESID 152 (Y): 0.920 -0.230 -0.051 -0.582 -2.382 -0.599 RESID 153 (R): 6.331 -0.698 1.158 4.512 -1.744 -0.316 RESID 154 (S): -1.887 0.555 3.179 -0.354 0.395 0.098 RESID 155 (Y): -0.871 -1.966 -1.764 -2.423 1.480 0.129 RESID 156 (N): 6.228 -0.294 -2.111 2.434 0.694 -0.736 RESID 157 (D): -3.508 0.070 -2.916 0.178 -0.316 -0.011 RESID 158 (W): -4.867 0.462 -0.757 0.744 -0.912 0.101 RESID 159 (G): 0.326 ----- 1.593 0.378 ----- -0.344 RESID 160 (G): 1.380 ----- 5.717 1.904 ----- -0.349 RESID 161 (V): 5.955 -0.174 0.361 1.548 0.586 0.238 RESID 162 (T): 3.080 -0.554 5.801 -1.274 0.832 0.492 RESID 163 (S): -1.674 -0.819 4.576 -0.177 -1.490 -1.114 RESID 164 (R): -1.050 0.015 0.095 0.295 1.882 -0.444 RESID 165 (M): 1.519 -0.318 0.345 0.936 3.344 -0.295 RESID 166 (G): -4.001 ----- 4.336 0.760 ----- 0.295 RESID 167 (S): -2.942 -1.101 6.372 2.528 -0.746 0.297 RESID 168 (I): -3.769 0.390 3.729 0.270 0.996 -0.109 RESID 169 (R): 0.358 0.170 3.166 -0.538 0.293 0.344 RESID 170 (R): -3.696 -0.705 -1.332 1.130 0.638 0.331 RESID 171 (I): -3.549 0.049 2.092 0.301 0.994 0.368 RESID 172 (T): -3.758 0.438 5.507 -0.716 1.498 -1.036 RESID 173 (D): -0.267 -0.054 1.063 0.941 1.677 0.618 DATA CS_STAT_INFO N RMS: 6.347 ppm Count: 161 Average Difference: 0.945 +/- 6.296 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 183 Average Difference: 0.051 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 3.447 ppm Count: 160 Average Difference: -1.908 +/- 2.880 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 170 Average Difference: -0.335 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 154 Average Difference: -0.342 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 162 Average Difference: 0.015 +/- 0.620 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 172.615 10.167 RESID 2 (G): CA 43.547 43.547 45.056 -1.509 RESID 3 (K): N 120.153 120.153 120.975 -0.822 RESID 3 (K): HA 5.015 5.015 4.673 0.342 RESID 3 (K): C 179.140 179.140 174.206 4.934 RESID 3 (K): CA 57.310 57.310 55.276 2.034 RESID 3 (K): CB 35.698 35.698 36.264 -0.566 RESID 3 (K): H 8.398 8.398 7.819 0.579 RESID 4 (I): N 129.769 129.769 125.605 4.164 RESID 4 (I): HA 4.606 4.606 4.878 -0.272 RESID 4 (I): C 180.618 180.618 173.181 7.437 RESID 4 (I): CA 58.400 58.400 59.028 -0.627 RESID 4 (I): CB 41.019 41.019 41.452 -0.433 RESID 4 (I): H 8.871 8.871 8.367 0.504 RESID 5 (I): N 125.103 125.103 128.079 -2.976 RESID 5 (I): HA 4.508 4.508 4.909 -0.401 RESID 5 (I): C 177.516 177.516 174.794 2.722 RESID 5 (I): CA 60.829 60.829 59.506 1.323 RESID 5 (I): CB 40.417 40.417 40.550 -0.133 RESID 5 (I): H 8.788 8.788 8.901 -0.113 RESID 6 (F): N 125.558 125.558 125.350 0.208 RESID 6 (F): HA 4.623 4.623 4.736 -0.113 RESID 6 (F): C 176.512 176.512 174.632 1.880 RESID 6 (F): CA 57.219 57.219 56.916 0.303 RESID 6 (F): CB 41.483 41.483 41.096 0.387 RESID 6 (F): H 8.540 8.540 9.216 -0.676 RESID 7 (Y): N 120.647 120.647 120.120 0.527 RESID 7 (Y): HA 5.171 5.171 5.035 0.136 RESID 7 (Y): C 173.898 173.898 175.458 -1.560 RESID 7 (Y): CA 57.446 57.446 57.277 0.169 RESID 7 (Y): CB 39.310 39.310 42.298 -2.988 RESID 7 (Y): H 8.889 8.889 9.415 -0.526 RESID 8 (E): N 122.007 122.007 123.613 -1.606 RESID 8 (E): HA 4.181 4.181 4.094 0.087 RESID 8 (E): C 174.881 174.881 176.751 -1.870 RESID 8 (E): CA 60.066 60.066 57.920 2.146 RESID 8 (E): CB 32.052 32.052 30.514 1.538 RESID 8 (E): H 8.756 8.756 8.400 0.356 RESID 9 (D): N 114.203 114.203 119.293 -5.090 RESID 9 (D): HA 5.222 5.222 4.455 0.767 RESID 9 (D): CA 52.366 52.366 54.322 -1.956 RESID 9 (D): CB 43.436 43.436 42.027 1.409 RESID 9 (D): H 7.977 7.977 7.812 0.165 RESID 11 (N): HA 3.119 3.119 4.637 -1.518 RESID 11 (N): CA 56.660 56.660 53.303 3.357 RESID 11 (N): CB 35.050 35.050 37.809 -2.759 RESID 13 (G): C 178.281 178.281 174.081 4.200 RESID 13 (G): CA 44.446 44.446 44.634 -0.188 RESID 14 (G): N 105.348 105.348 107.532 -2.184 RESID 14 (G): C 176.463 176.463 174.150 2.313 RESID 14 (G): CA 45.111 45.111 45.084 0.027 RESID 14 (G): H 8.261 8.261 8.310 -0.049 RESID 15 (R): N 119.637 119.637 124.266 -4.629 RESID 15 (R): HA 4.211 4.211 4.367 -0.156 RESID 15 (R): C 176.574 176.574 176.164 0.410 RESID 15 (R): CA 57.332 57.332 56.201 1.131 RESID 15 (R): CB 31.412 31.412 30.356 1.056 RESID 15 (R): H 8.579 8.579 8.546 0.033 RESID 16 (Y): N 114.846 114.846 122.536 -7.690 RESID 16 (Y): HA 5.858 5.858 5.168 0.690 RESID 16 (Y): C 176.510 176.510 175.077 1.433 RESID 16 (Y): CA 54.613 54.613 55.179 -0.566 RESID 16 (Y): CB 42.418 42.418 40.385 2.033 RESID 16 (Y): H 7.617 7.617 8.076 -0.459 RESID 17 (H): N 118.443 118.443 119.486 -1.043 RESID 17 (H): HA 4.810 4.810 4.785 0.025 RESID 17 (H): C 177.970 177.970 173.711 4.259 RESID 17 (H): CA 55.562 55.562 55.965 -0.403 RESID 17 (H): CB 33.604 33.604 33.725 -0.121 RESID 17 (H): H 8.785 8.785 8.798 -0.013 RESID 18 (E): N 126.223 126.223 125.987 0.236 RESID 18 (E): HA 4.838 4.838 4.511 0.327 RESID 18 (E): C 176.504 176.504 175.443 1.061 RESID 18 (E): CA 55.099 55.099 56.257 -1.158 RESID 18 (E): CB 32.122 32.122 30.784 1.338 RESID 18 (E): H 8.529 8.529 8.720 -0.191 RESID 19 (C): N 121.383 121.383 122.875 -1.492 RESID 19 (C): HA 4.657 4.657 4.770 -0.113 RESID 19 (C): C 178.018 178.018 174.172 3.846 RESID 19 (C): CA 58.777 58.777 58.216 0.561 RESID 19 (C): CB 29.812 29.812 31.133 -1.321 RESID 19 (C): H 9.163 9.163 9.173 -0.010 RESID 20 (M): N 126.877 126.877 119.928 6.949 RESID 20 (M): HA 5.295 5.295 4.886 0.409 RESID 20 (M): C 176.776 176.776 175.026 1.750 RESID 20 (M): CA 55.260 55.260 55.287 -0.027 RESID 20 (M): CB 33.370 33.370 33.959 -0.589 RESID 20 (M): H 8.995 8.995 8.659 0.336 RESID 21 (S): N 179.042 179.042 113.641 65.401 RESID 21 (S): HA 4.658 4.658 4.807 -0.149 RESID 21 (S): C 179.042 179.042 173.117 5.925 RESID 21 (S): CA 57.586 57.586 57.056 0.530 RESID 21 (S): CB 65.782 65.782 65.637 0.145 RESID 21 (S): H 7.990 7.990 7.638 0.352 RESID 22 (D): N 117.203 117.203 120.351 -3.148 RESID 22 (D): HA 4.951 4.951 4.642 0.309 RESID 22 (D): C 173.564 173.564 175.320 -1.756 RESID 22 (D): CA 55.471 55.471 54.695 0.776 RESID 22 (D): CB 41.819 41.819 41.122 0.697 RESID 22 (D): H 8.317 8.317 8.514 -0.197 RESID 23 (C): N 121.308 121.308 121.130 0.178 RESID 23 (C): HA 4.791 4.791 4.749 0.042 RESID 23 (C): C 177.265 177.265 174.335 2.930 RESID 23 (C): CA 59.963 59.963 57.998 1.965 RESID 23 (C): CB 29.412 29.412 30.651 -1.239 RESID 23 (C): H 9.410 9.410 9.041 0.369 RESID 24 (A): N 131.693 131.693 129.593 2.100 RESID 24 (A): HA 3.522 3.522 3.768 -0.246 RESID 24 (A): C 175.455 175.455 175.685 -0.230 RESID 24 (A): CA 54.614 54.614 52.881 1.733 RESID 24 (A): CB 19.175 19.175 19.157 0.018 RESID 24 (A): H 9.210 9.210 8.756 0.454 RESID 25 (D): N 113.873 113.873 117.127 -3.254 RESID 25 (D): HA 4.895 4.895 4.750 0.145 RESID 25 (D): C 174.970 174.970 175.265 -0.295 RESID 25 (D): CA 53.920 53.920 52.899 1.021 RESID 25 (D): CB 40.564 40.564 40.940 -0.376 RESID 25 (D): H 7.524 7.524 7.541 -0.017 RESID 26 (L): N 127.166 127.166 122.383 4.783 RESID 26 (L): HA 3.999 3.999 4.230 -0.231 RESID 26 (L): C 173.727 173.727 176.980 -3.253 RESID 26 (L): CA 56.151 56.151 54.746 1.405 RESID 26 (L): CB 42.359 42.359 42.696 -0.337 RESID 26 (L): H 8.495 8.495 8.867 -0.372 RESID 27 (H): N 118.732 118.732 119.771 -1.039 RESID 27 (H): HA 4.537 4.537 4.301 0.236 RESID 27 (H): C 175.667 175.667 175.934 -0.267 RESID 27 (H): CA 57.793 57.793 58.965 -1.172 RESID 27 (H): CB 28.038 28.038 29.326 -1.288 RESID 27 (H): H 8.446 8.446 7.838 0.608 RESID 28 (S): N 112.598 112.598 114.481 -1.883 RESID 28 (S): HA 3.792 3.792 4.230 -0.438 RESID 28 (S): C 177.551 177.551 175.134 2.417 RESID 28 (S): CA 60.406 60.406 60.752 -0.346 RESID 28 (S): CB 62.814 62.814 63.136 -0.322 RESID 28 (S): H 7.237 7.237 8.418 -1.181 RESID 29 (Y): N 118.301 118.301 117.926 0.375 RESID 29 (Y): HA 4.302 4.302 4.087 0.215 RESID 29 (Y): C 176.283 176.283 175.320 0.963 RESID 29 (Y): CA 58.668 58.668 60.473 -1.805 RESID 29 (Y): CB 39.471 39.471 38.929 0.542 RESID 29 (Y): H 7.224 7.224 7.062 0.162 RESID 30 (F): N 112.713 112.713 109.803 2.910 RESID 30 (F): HA 4.682 4.682 4.660 0.022 RESID 30 (F): C 177.785 177.785 173.573 4.212 RESID 30 (F): CA 55.924 55.924 55.989 -0.065 RESID 30 (F): CB 39.744 39.744 40.023 -0.279 RESID 30 (F): H 7.173 7.173 7.219 -0.046 RESID 31 (N): N 115.959 115.959 119.025 -3.066 RESID 31 (N): HA 4.710 4.710 4.351 0.359 RESID 31 (N): C 176.537 176.537 174.333 2.204 RESID 31 (N): CA 53.551 53.551 53.419 0.133 RESID 31 (N): CB 40.056 40.056 38.953 1.103 RESID 31 (N): H 8.918 8.918 8.663 0.255 RESID 32 (R): N 117.693 117.693 114.852 2.841 RESID 32 (R): HA 4.627 4.627 4.663 -0.036 RESID 32 (R): C 178.177 178.177 173.640 4.537 RESID 32 (R): CA 55.156 55.156 55.381 -0.225 RESID 32 (R): CB 33.091 33.091 32.756 0.335 RESID 32 (R): H 7.893 7.893 7.752 0.141 RESID 33 (C): N 119.494 119.494 120.970 -1.476 RESID 33 (C): HA 4.952 4.952 4.790 0.162 RESID 33 (C): C 176.223 176.223 173.968 2.255 RESID 33 (C): CA 58.307 58.307 58.253 0.054 RESID 33 (C): CB 28.751 28.751 29.889 -1.138 RESID 33 (C): H 8.161 8.161 8.954 -0.793 RESID 34 (H): N 126.786 126.786 124.338 2.448 RESID 34 (H): HA 5.022 5.022 4.514 0.508 RESID 34 (H): C 176.224 176.224 175.049 1.175 RESID 34 (H): CA 56.698 56.698 55.817 0.881 RESID 34 (H): CB 33.309 33.309 31.078 2.231 RESID 34 (H): H 8.325 8.325 8.469 -0.144 RESID 35 (S): N 113.132 113.132 113.791 -0.659 RESID 35 (S): HA 5.264 5.264 5.143 0.121 RESID 35 (S): C 179.093 179.093 172.281 6.812 RESID 35 (S): CA 59.951 59.951 57.594 2.357 RESID 35 (S): CB 65.754 65.754 65.734 0.020 RESID 35 (S): H 8.489 8.489 8.047 0.442 RESID 36 (I): N 119.607 119.607 122.130 -2.523 RESID 36 (I): HA 5.369 5.369 5.059 0.309 RESID 36 (I): C 176.313 176.313 173.034 3.279 RESID 36 (I): CA 60.494 60.494 59.660 0.834 RESID 36 (I): CB 45.770 45.770 42.579 3.191 RESID 36 (I): H 8.579 8.579 8.905 -0.326 RESID 37 (R): N 126.328 126.328 126.828 -0.500 RESID 37 (R): HA 4.959 4.959 4.871 0.088 RESID 37 (R): C 176.785 176.785 174.023 2.762 RESID 37 (R): CA 56.114 56.114 54.938 1.176 RESID 37 (R): CB 34.334 34.334 34.280 0.054 RESID 37 (R): H 9.342 9.342 9.057 0.285 RESID 38 (V): N 125.466 125.466 127.748 -2.282 RESID 38 (V): HA 4.324 4.324 4.744 -0.420 RESID 38 (V): C 175.196 175.196 175.792 -0.596 RESID 38 (V): CA 62.436 62.436 61.566 0.870 RESID 38 (V): CB 31.674 31.674 32.715 -1.041 RESID 38 (V): H 9.122 9.122 8.980 0.142 RESID 39 (E): N 128.582 128.582 128.482 0.100 RESID 39 (E): HA 4.084 4.084 4.344 -0.260 RESID 39 (E): C 175.200 175.200 176.417 -1.217 RESID 39 (E): CA 58.498 58.498 57.518 0.980 RESID 39 (E): CB 31.830 31.830 30.781 1.049 RESID 39 (E): H 8.258 8.258 8.576 -0.318 RESID 40 (S): N 108.412 108.412 112.360 -3.948 RESID 40 (S): HA 4.343 4.343 4.579 -0.236 RESID 40 (S): C 178.000 178.000 173.536 4.464 RESID 40 (S): CA 57.623 57.623 57.730 -0.107 RESID 40 (S): CB 64.539 64.539 65.840 -1.301 RESID 40 (S): H 7.753 7.753 7.431 0.322 RESID 41 (G): N 109.451 109.451 109.653 -0.202 RESID 41 (G): C 179.855 179.855 172.567 7.288 RESID 41 (G): CA 44.884 44.884 44.976 -0.092 RESID 41 (G): H 8.714 8.714 8.458 0.256 RESID 42 (C): N 112.295 112.295 118.412 -6.117 RESID 42 (C): HA 4.934 4.934 5.184 -0.250 RESID 42 (C): C 178.663 178.663 173.409 5.254 RESID 42 (C): CA 56.877 56.877 57.350 -0.473 RESID 42 (C): CB 31.679 31.679 32.540 -0.861 RESID 42 (C): H 7.794 7.794 8.275 -0.481 RESID 43 (F): N 118.841 118.841 118.833 0.008 RESID 43 (F): HA 5.124 5.124 4.585 0.539 RESID 43 (F): C 178.045 178.045 172.972 5.073 RESID 43 (F): CA 56.490 56.490 57.727 -1.237 RESID 43 (F): CB 44.957 44.957 44.112 0.845 RESID 43 (F): H 8.509 8.509 8.326 0.183 RESID 44 (M): N 119.494 119.494 124.890 -5.396 RESID 44 (M): HA 5.442 5.442 4.851 0.591 RESID 44 (M): C 174.336 174.336 173.994 0.342 RESID 44 (M): CA 52.992 52.992 53.157 -0.166 RESID 44 (M): CB 33.835 33.835 34.310 -0.475 RESID 44 (M): H 9.110 9.110 8.507 0.603 RESID 45 (V): N 117.666 117.666 122.101 -4.435 RESID 45 (V): HA 5.387 5.387 5.030 0.357 RESID 45 (V): C 177.844 177.844 173.719 4.125 RESID 45 (V): CA 59.633 59.633 59.599 0.034 RESID 45 (V): CB 34.280 34.280 34.005 0.275 RESID 45 (V): H 9.345 9.345 8.614 0.731 RESID 46 (Y): N 117.876 117.876 123.070 -5.194 RESID 46 (Y): HA 6.005 6.005 5.362 0.643 RESID 46 (Y): C 173.152 173.152 175.445 -2.293 RESID 46 (Y): CA 56.683 56.683 56.690 -0.007 RESID 46 (Y): CB 41.025 41.025 41.845 -0.820 RESID 46 (Y): H 8.145 8.145 9.310 -1.165 RESID 47 (D): N 119.783 119.783 121.904 -2.121 RESID 47 (D): HA 4.885 4.885 4.682 0.203 RESID 47 (D): C 176.040 176.040 175.783 0.257 RESID 47 (D): CA 53.826 53.826 54.790 -0.964 RESID 47 (D): CB 41.067 41.067 41.869 -0.802 RESID 47 (D): H 8.690 8.690 8.699 -0.009 RESID 48 (R): N 116.008 116.008 117.230 -1.222 RESID 48 (R): HA 4.738 4.738 4.677 0.061 RESID 48 (R): C 175.495 175.495 175.257 0.238 RESID 48 (R): CA 54.345 54.345 54.288 0.057 RESID 48 (R): CB 34.662 34.662 33.831 0.831 RESID 48 (R): H 7.627 7.627 7.987 -0.360 RESID 49 (T): N 110.526 110.526 114.616 -4.090 RESID 49 (T): HA 3.790 3.790 4.313 -0.523 RESID 49 (T): C 176.951 176.951 174.450 2.501 RESID 49 (T): CA 62.112 62.112 62.528 -0.416 RESID 49 (T): CB 70.189 70.189 69.231 0.958 RESID 49 (T): H 8.173 8.173 8.466 -0.293 RESID 50 (N): N 112.515 112.515 117.938 -5.423 RESID 50 (N): HA 3.249 3.249 3.532 -0.283 RESID 50 (N): C 178.172 178.172 173.757 4.415 RESID 50 (N): CA 54.377 54.377 53.712 0.665 RESID 50 (N): CB 36.907 36.907 37.221 -0.314 RESID 50 (N): H 9.654 9.654 8.292 1.362 RESID 51 (F): N 110.557 110.557 108.710 1.847 RESID 51 (F): HA 2.650 2.650 2.527 0.123 RESID 51 (F): C 176.292 176.292 174.562 1.730 RESID 51 (F): CA 55.668 55.668 58.098 -2.430 RESID 51 (F): CB 35.932 35.932 35.410 0.522 RESID 51 (F): H 7.568 7.568 7.669 -0.101 RESID 52 (M): N 117.547 117.547 117.160 0.387 RESID 52 (M): HA 4.859 4.859 4.874 -0.015 RESID 52 (M): C 177.399 177.399 175.004 2.395 RESID 52 (M): CA 53.946 53.946 54.546 -0.600 RESID 52 (M): CB 35.335 35.335 37.352 -2.017 RESID 52 (M): H 6.355 6.355 7.493 -1.138 RESID 53 (G): N 103.445 103.445 106.375 -2.930 RESID 53 (G): C 175.327 175.327 174.287 1.040 RESID 53 (G): CA 44.583 44.583 44.582 0.001 RESID 53 (G): H 8.256 8.256 8.520 -0.264 RESID 54 (R): N 124.195 124.195 122.484 1.711 RESID 54 (R): HA 4.162 4.162 4.073 0.089 RESID 54 (R): C 177.235 177.235 175.989 1.246 RESID 54 (R): CA 57.200 57.200 57.309 -0.109 RESID 54 (R): CB 31.215 31.215 30.141 1.074 RESID 54 (R): H 9.034 9.034 8.639 0.395 RESID 55 (Q): N 118.867 118.867 122.630 -3.763 RESID 55 (Q): HA 5.019 5.019 5.020 -0.001 RESID 55 (Q): C 176.166 176.166 174.916 1.250 RESID 55 (Q): CA 53.114 53.114 54.619 -1.505 RESID 55 (Q): CB 31.471 31.471 30.924 0.547 RESID 55 (Q): H 7.657 7.657 8.318 -0.661 RESID 56 (Y): N 117.323 117.323 122.156 -4.833 RESID 56 (Y): HA 4.450 4.450 4.737 -0.287 RESID 56 (Y): C 177.276 177.276 173.919 3.357 RESID 56 (Y): CA 57.213 57.213 57.074 0.139 RESID 56 (Y): CB 41.560 41.560 42.562 -1.002 RESID 56 (Y): H 8.704 8.704 8.867 -0.163 RESID 57 (F): N 125.557 125.557 124.390 1.167 RESID 57 (F): HA 5.217 5.217 4.882 0.335 RESID 57 (F): C 176.412 176.412 174.176 2.236 RESID 57 (F): CA 58.371 58.371 57.015 1.356 RESID 57 (F): CB 40.989 40.989 40.339 0.650 RESID 57 (F): H 8.600 8.600 8.824 -0.224 RESID 58 (L): N 129.141 129.141 129.434 -0.293 RESID 58 (L): HA 4.355 4.355 4.584 -0.229 RESID 58 (L): C 177.356 177.356 175.347 2.009 RESID 58 (L): CA 53.850 53.850 53.330 0.520 RESID 58 (L): CB 44.886 44.886 44.018 0.868 RESID 58 (L): H 8.969 8.969 8.234 0.735 RESID 59 (R): N 118.569 118.569 123.483 -4.914 RESID 59 (R): HA 4.563 4.563 4.420 0.142 RESID 59 (R): C 175.341 175.341 175.854 -0.513 RESID 59 (R): CA 53.734 53.734 54.946 -1.212 RESID 59 (R): CB 32.396 32.396 31.864 0.532 RESID 59 (R): H 7.107 7.107 8.683 -1.576 RESID 60 (R): N 121.635 121.635 120.481 1.154 RESID 60 (R): HA 3.965 3.965 3.989 -0.024 RESID 60 (R): C 175.525 175.525 175.749 -0.224 RESID 60 (R): CA 57.954 57.954 57.121 0.833 RESID 60 (R): CB 30.890 30.890 29.694 1.196 RESID 60 (R): H 8.258 8.258 8.159 0.099 RESID 61 (G): N 112.955 112.955 112.019 0.936 RESID 61 (G): C 180.518 180.518 171.871 8.647 RESID 61 (G): CA 44.678 44.678 44.820 -0.142 RESID 61 (G): H 8.706 8.706 8.303 0.403 RESID 62 (E): N 117.563 117.563 119.444 -1.881 RESID 62 (E): HA 4.549 4.549 4.544 0.005 RESID 62 (E): C 176.249 176.249 175.201 1.048 RESID 62 (E): CA 55.813 55.813 54.895 0.918 RESID 62 (E): CB 32.844 32.844 31.204 1.640 RESID 62 (E): H 8.161 8.161 8.362 -0.201 RESID 63 (Y): N 119.057 119.057 126.117 -7.060 RESID 63 (Y): HA 5.176 5.176 4.946 0.230 RESID 63 (Y): CA 55.273 55.273 56.125 -0.852 RESID 63 (Y): CB 38.048 38.048 40.350 -2.303 RESID 63 (Y): H 8.827 8.827 8.684 0.143 RESID 64 (P): HA 3.684 3.684 4.031 -0.347 RESID 64 (P): CA 64.970 64.970 63.816 1.154 RESID 64 (P): CB 32.135 32.135 32.316 -0.181 RESID 65 (D): N 118.810 118.810 115.435 3.375 RESID 65 (D): HA 5.047 5.047 5.354 -0.307 RESID 65 (D): C 174.175 174.175 175.033 -0.858 RESID 65 (D): CA 53.574 53.574 53.510 0.064 RESID 65 (D): CB 39.805 39.805 44.346 -4.541 RESID 65 (D): H 8.600 8.600 7.602 0.998 RESID 66 (Y): N 119.662 119.662 117.273 2.389 RESID 66 (Y): HA 4.401 4.401 4.899 -0.498 RESID 66 (Y): C 175.431 175.431 174.734 0.697 RESID 66 (Y): CA 60.973 60.973 57.266 3.708 RESID 66 (Y): CB 38.024 38.024 39.732 -1.708 RESID 66 (Y): H 6.530 6.530 8.038 -1.508 RESID 67 (M): N 121.502 121.502 118.244 3.258 RESID 67 (M): HA 3.626 3.626 4.164 -0.538 RESID 67 (M): C 172.742 172.742 177.279 -4.537 RESID 67 (M): CA 59.998 59.998 57.556 2.442 RESID 67 (M): CB 32.064 32.064 33.054 -0.990 RESID 67 (M): H 8.299 8.299 7.659 0.640 RESID 68 (R): N 116.824 116.824 118.378 -1.554 RESID 68 (R): HA 4.155 4.155 4.290 -0.135 RESID 68 (R): C 171.982 171.982 177.027 -5.045 RESID 68 (R): CA 58.600 58.600 58.230 0.370 RESID 68 (R): CB 31.056 31.056 30.129 0.927 RESID 68 (R): H 6.919 6.919 8.266 -1.347 RESID 69 (T): N 111.292 111.292 108.911 2.381 RESID 69 (T): HA 4.101 4.101 4.193 -0.092 RESID 69 (T): C 174.584 174.584 175.329 -0.745 RESID 69 (T): CA 65.512 65.512 63.946 1.566 RESID 69 (T): CB 68.821 68.821 68.794 0.027 RESID 69 (T): H 8.020 8.020 7.900 0.120 RESID 70 (M): N 117.481 117.481 118.633 -1.152 RESID 70 (M): HA 4.496 4.496 4.532 -0.036 RESID 70 (M): C 175.015 175.015 176.379 -1.364 RESID 70 (M): CA 56.029 56.029 55.356 0.673 RESID 70 (M): CB 33.013 33.013 34.304 -1.291 RESID 70 (M): H 8.315 8.315 7.490 0.825 RESID 71 (G): N 108.537 108.537 108.705 -0.168 RESID 71 (G): C 176.534 176.534 173.300 3.234 RESID 71 (G): CA 47.209 47.209 45.224 1.986 RESID 71 (G): H 7.352 7.352 7.803 -0.451 RESID 72 (M): N 118.363 118.363 118.720 -0.357 RESID 72 (M): HA 4.375 4.375 4.843 -0.468 RESID 72 (M): C 176.034 176.034 175.287 0.747 RESID 72 (M): CA 55.884 55.884 54.101 1.783 RESID 72 (M): CB 35.756 35.756 36.023 -0.267 RESID 72 (M): H 7.888 7.888 7.596 0.292 RESID 73 (N): N 119.052 119.052 121.796 -2.744 RESID 73 (N): HA 4.721 4.721 4.710 0.011 RESID 73 (N): C 177.307 177.307 173.980 3.327 RESID 73 (N): CA 53.866 53.866 53.114 0.752 RESID 73 (N): CB 39.872 39.872 37.441 2.431 RESID 73 (N): H 8.956 8.956 8.872 0.084 RESID 74 (D): N 118.536 118.536 117.460 1.076 RESID 74 (D): HA 4.876 4.876 4.622 0.254 RESID 74 (D): C 177.595 177.595 174.543 3.052 RESID 74 (D): CA 52.546 52.546 53.845 -1.299 RESID 74 (D): CB 44.043 44.043 41.039 3.004 RESID 74 (D): H 7.831 7.831 7.709 0.122 RESID 75 (C): N 116.378 116.378 117.468 -1.090 RESID 75 (C): HA 4.661 4.661 5.021 -0.360 RESID 75 (C): C 177.301 177.301 175.489 1.812 RESID 75 (C): CA 58.072 58.072 56.734 1.338 RESID 75 (C): CB 29.613 29.613 29.543 0.070 RESID 75 (C): H 8.527 8.527 8.539 -0.012 RESID 76 (V): N 116.516 116.516 119.294 -2.778 RESID 76 (V): HA 3.910 3.910 4.163 -0.253 RESID 76 (V): C 175.906 175.906 176.077 -0.171 RESID 76 (V): CA 63.823 63.823 64.218 -0.395 RESID 76 (V): CB 32.705 32.705 32.406 0.299 RESID 76 (V): H 7.296 7.296 8.329 -1.033 RESID 77 (R): N 120.435 120.435 123.928 -3.493 RESID 77 (R): HA 4.380 4.380 4.416 -0.036 RESID 77 (R): C 175.519 175.519 176.067 -0.548 RESID 77 (R): CA 55.408 55.408 56.386 -0.978 RESID 77 (R): CB 34.212 34.212 32.244 1.968 RESID 77 (R): H 8.923 8.923 8.756 0.167 RESID 78 (S): N 110.315 110.315 114.010 -3.695 RESID 78 (S): HA 4.533 4.533 5.404 -0.871 RESID 78 (S): C 177.603 177.603 172.717 4.886 RESID 78 (S): CA 59.512 59.512 57.024 2.488 RESID 78 (S): CB 65.883 65.883 66.231 -0.348 RESID 78 (S): H 8.100 8.100 8.209 -0.109 RESID 79 (C): N 112.901 112.901 118.555 -5.654 RESID 79 (C): HA 6.317 6.317 6.035 0.282 RESID 79 (C): C 179.601 179.601 172.859 6.742 RESID 79 (C): CA 56.479 56.479 57.491 -1.012 RESID 79 (C): CB 32.350 32.350 32.318 0.032 RESID 79 (C): H 9.438 9.438 9.403 0.035 RESID 80 (R): N 122.877 122.877 122.871 0.006 RESID 80 (R): HA 5.027 5.027 4.820 0.207 RESID 80 (R): C 176.888 176.888 173.457 3.431 RESID 80 (R): CA 54.686 54.686 54.873 -0.187 RESID 80 (R): CB 34.686 34.686 34.783 -0.097 RESID 80 (R): H 10.005 10.005 9.319 0.686 RESID 81 (M): N 125.699 125.699 122.523 3.176 RESID 81 (M): HA 3.494 3.494 3.493 0.001 RESID 81 (M): C 176.369 176.369 175.084 1.285 RESID 81 (M): CA 55.587 55.587 54.778 0.809 RESID 81 (M): CB 34.241 34.241 34.216 0.025 RESID 81 (M): H 9.198 9.198 8.357 0.841 RESID 82 (I): N 131.119 131.119 126.524 4.595 RESID 82 (I): HA 4.034 4.034 4.016 0.018 RESID 82 (I): CA 58.850 58.850 59.196 -0.346 RESID 82 (I): CB 38.193 38.193 36.426 1.767 RESID 82 (I): H 7.744 7.744 8.387 -0.643 RESID 83 (P): HA 4.201 4.201 4.346 -0.145 RESID 83 (P): C 176.434 176.434 176.741 -0.307 RESID 83 (P): CA 62.426 62.426 62.950 -0.524 RESID 83 (P): CB 32.394 32.394 32.453 -0.059 RESID 84 (L): N 120.509 120.509 121.864 -1.355 RESID 84 (L): HA 4.240 4.240 4.511 -0.271 RESID 84 (L): C 174.899 174.899 176.554 -1.655 RESID 84 (L): CA 54.527 54.527 54.040 0.487 RESID 84 (L): CB 41.560 41.560 40.049 1.511 RESID 84 (L): H 7.873 7.873 8.423 -0.550 RESID 85 (H): N 125.245 125.245 119.884 5.361 RESID 85 (H): HA 4.584 4.584 4.258 0.326 RESID 85 (H): CA 56.167 56.167 56.472 -0.305 RESID 85 (H): CB 32.644 32.644 29.786 2.858 RESID 85 (H): H 8.600 8.600 8.329 0.271 RESID 86 (H): HA 4.761 4.761 4.874 -0.113 RESID 86 (H): C 177.250 177.250 174.099 3.151 RESID 86 (H): CA 54.709 54.709 55.297 -0.588 RESID 86 (H): CB 29.670 29.670 29.820 -0.150 RESID 86 (H): H 8.500 8.500 8.906 -0.406 RESID 87 (G): N 107.909 107.909 109.269 -1.360 RESID 87 (G): C 178.627 178.627 173.622 5.005 RESID 87 (G): CA 44.861 44.861 45.388 -0.527 RESID 87 (G): H 6.662 6.662 8.502 -1.840 RESID 88 (S): N 116.742 116.742 114.094 2.648 RESID 88 (S): HA 4.528 4.528 4.783 -0.255 RESID 88 (S): C 178.527 178.527 172.378 6.149 RESID 88 (S): CA 58.279 58.279 58.137 0.142 RESID 88 (S): CB 64.360 64.360 65.083 -0.723 RESID 88 (S): H 8.235 8.235 8.530 -0.294 RESID 89 (F): N 119.985 119.985 119.044 0.941 RESID 89 (F): HA 4.568 4.568 5.173 -0.605 RESID 89 (F): C 176.551 176.551 175.447 1.104 RESID 89 (F): CA 56.735 56.735 56.833 -0.098 RESID 89 (F): CB 41.321 41.321 41.756 -0.435 RESID 89 (F): H 8.478 8.478 8.613 -0.135 RESID 90 (K): N 122.179 122.179 126.214 -4.035 RESID 90 (K): HA 5.156 5.156 4.922 0.234 RESID 90 (K): C 177.501 177.501 173.670 3.831 RESID 90 (K): CA 57.812 57.812 56.674 1.138 RESID 90 (K): CB 35.701 35.701 36.391 -0.690 RESID 90 (K): H 9.130 9.130 8.721 0.409 RESID 91 (M): N 127.037 127.037 125.881 1.156 RESID 91 (M): HA 4.835 4.835 4.736 0.099 RESID 91 (M): C 179.276 179.276 173.508 5.768 RESID 91 (M): CA 54.527 54.527 53.546 0.981 RESID 91 (M): CB 36.920 36.920 36.695 0.225 RESID 91 (M): H 9.202 9.202 8.806 0.396 RESID 92 (R): N 121.520 121.520 126.906 -5.386 RESID 92 (R): HA 4.868 4.868 4.576 0.292 RESID 92 (R): C 177.432 177.432 174.093 3.339 RESID 92 (R): CA 54.998 54.998 55.036 -0.038 RESID 92 (R): CB 34.485 34.485 32.363 2.122 RESID 92 (R): H 8.776 8.776 8.971 -0.195 RESID 93 (L): N 124.749 124.749 127.107 -2.358 RESID 93 (L): HA 4.275 4.275 4.431 -0.156 RESID 93 (L): C 176.662 176.662 175.203 1.459 RESID 93 (L): CA 53.696 53.696 53.761 -0.065 RESID 93 (L): CB 44.890 44.890 44.449 0.441 RESID 93 (L): H 8.841 8.841 8.857 -0.016 RESID 94 (Y): N 116.673 116.673 121.106 -4.433 RESID 94 (Y): HA 5.424 5.424 4.884 0.540 RESID 94 (Y): C 175.232 175.232 175.506 -0.274 RESID 94 (Y): CA 57.061 57.061 57.101 -0.040 RESID 94 (Y): CB 40.363 40.363 41.162 -0.799 RESID 94 (Y): H 8.161 8.161 8.942 -0.781 RESID 95 (E): N 121.556 121.556 123.920 -2.364 RESID 95 (E): HA 4.034 4.034 4.233 -0.199 RESID 95 (E): C 174.587 174.587 176.375 -1.788 RESID 95 (E): CA 58.960 58.960 58.541 0.419 RESID 95 (E): CB 33.524 33.524 30.234 3.290 RESID 95 (E): H 8.537 8.537 8.410 0.127 RESID 96 (H): N 113.214 113.214 116.787 -3.573 RESID 96 (H): HA 5.306 5.306 4.759 0.547 RESID 96 (H): C 175.830 175.830 175.444 0.386 RESID 96 (H): CA 53.146 53.146 53.836 -0.690 RESID 96 (H): CB 33.364 33.364 31.781 1.583 RESID 96 (H): H 8.154 8.154 7.704 0.450 RESID 97 (S): N 115.997 115.997 115.541 0.456 RESID 97 (S): HA 4.196 4.196 4.670 -0.474 RESID 97 (S): C 177.588 177.588 175.368 2.220 RESID 97 (S): CA 59.180 59.180 59.019 0.161 RESID 97 (S): CB 63.740 63.740 63.899 -0.159 RESID 97 (S): H 8.728 8.728 8.537 0.191 RESID 98 (D): N 116.560 116.560 122.087 -5.527 RESID 98 (D): HA 3.965 3.965 4.284 -0.319 RESID 98 (D): C 176.991 176.991 175.433 1.558 RESID 98 (D): CA 56.873 56.873 57.005 -0.132 RESID 98 (D): CB 39.514 39.514 40.070 -0.556 RESID 98 (D): H 9.714 9.714 8.708 1.006 RESID 99 (M): N 112.109 112.109 119.061 -6.952 RESID 99 (M): HA 2.689 2.689 3.879 -1.190 RESID 99 (M): C 176.133 176.133 175.196 0.937 RESID 99 (M): CA 56.596 56.596 53.919 2.677 RESID 99 (M): CB 27.203 27.203 32.850 -5.647 RESID 99 (M): H 8.425 8.425 7.825 0.600 RESID 100 (G): N 104.572 104.572 108.214 -3.642 RESID 100 (G): C 177.855 177.855 174.340 3.515 RESID 100 (G): CA 44.345 44.345 43.995 0.350 RESID 100 (G): H 6.670 6.670 7.503 -0.834 RESID 101 (G): N 105.792 105.792 107.104 -1.312 RESID 101 (G): C 177.525 177.525 174.031 3.494 RESID 101 (G): CA 45.106 45.106 44.120 0.986 RESID 101 (G): H 8.446 8.446 7.939 0.507 RESID 102 (R): N 121.688 121.688 120.606 1.082 RESID 102 (R): HA 3.998 3.998 4.174 -0.176 RESID 102 (R): C 177.803 177.803 176.716 1.087 RESID 102 (R): CA 58.368 58.368 56.377 1.990 RESID 102 (R): CB 31.684 31.684 30.821 0.863 RESID 102 (R): H 8.785 8.785 8.185 0.600 RESID 103 (M): N 122.371 122.371 122.539 -0.168 RESID 103 (M): HA 4.754 4.754 4.966 -0.212 RESID 103 (M): C 175.490 175.490 174.887 0.603 RESID 103 (M): CA 53.993 53.993 54.494 -0.501 RESID 103 (M): CB 34.860 34.860 33.076 1.784 RESID 103 (M): H 7.905 7.905 8.319 -0.414 RESID 104 (M): N 127.629 127.629 124.069 3.560 RESID 104 (M): HA 4.318 4.318 4.644 -0.326 RESID 104 (M): C 177.870 177.870 174.730 3.140 RESID 104 (M): CA 54.080 54.080 54.598 -0.518 RESID 104 (M): CB 35.315 35.315 35.651 -0.337 RESID 104 (M): H 8.796 8.796 8.267 0.529 RESID 105 (E): N 123.753 123.753 122.515 1.238 RESID 105 (E): HA 4.846 4.846 4.899 -0.053 RESID 105 (E): C 176.871 176.871 175.546 1.325 RESID 105 (E): CA 55.688 55.688 55.360 0.328 RESID 105 (E): CB 33.515 33.515 31.495 2.020 RESID 105 (E): H 8.467 8.467 8.546 -0.079 RESID 106 (L): N 125.076 125.076 125.312 -0.236 RESID 106 (L): HA 4.888 4.888 4.893 -0.005 RESID 106 (L): C 175.666 175.666 175.126 0.540 RESID 106 (L): CA 54.900 54.900 54.284 0.616 RESID 106 (L): CB 46.797 46.797 44.584 2.213 RESID 106 (L): H 8.933 8.933 9.021 -0.088 RESID 107 (M): N 120.889 120.889 124.382 -3.493 RESID 107 (M): HA 5.152 5.152 4.999 0.153 RESID 107 (M): C 177.873 177.873 174.287 3.586 RESID 107 (M): CA 55.430 55.430 55.112 0.318 RESID 107 (M): CB 35.107 35.107 33.361 1.746 RESID 107 (M): H 9.099 9.099 9.027 0.072 RESID 108 (D): N 120.261 120.261 118.114 2.147 RESID 108 (D): HA 4.449 4.449 4.717 -0.268 RESID 108 (D): C 178.998 178.998 174.113 4.885 RESID 108 (D): CA 51.953 51.953 53.325 -1.372 RESID 108 (D): CB 43.335 43.335 44.169 -0.834 RESID 108 (D): H 7.874 7.874 7.858 0.016 RESID 109 (D): N 115.191 115.191 120.221 -5.030 RESID 109 (D): HA 4.838 4.838 4.727 0.111 RESID 109 (D): C 174.768 174.768 175.336 -0.568 RESID 109 (D): CA 55.106 55.106 54.297 0.809 RESID 109 (D): CB 41.058 41.058 41.199 -0.141 RESID 109 (D): H 8.065 8.065 8.412 -0.347 RESID 110 (C): N 120.716 120.716 122.753 -2.037 RESID 110 (C): HA 5.139 5.139 4.984 0.155 RESID 110 (C): CA 55.817 55.817 55.618 0.199 RESID 110 (C): CB 29.730 29.730 29.336 0.394 RESID 110 (C): H 9.583 9.583 8.459 1.124 RESID 111 (P): HA 3.971 3.971 3.931 0.040 RESID 111 (P): CA 64.144 64.144 64.372 -0.228 RESID 111 (P): CB 31.909 31.909 32.381 -0.472 RESID 112 (N): N 116.300 116.300 114.803 1.497 RESID 112 (N): HA 4.775 4.775 4.808 -0.033 RESID 112 (N): C 175.948 175.948 175.441 0.507 RESID 112 (N): CA 54.121 54.121 51.458 2.663 RESID 112 (N): CB 38.709 38.709 38.301 0.408 RESID 112 (N): H 7.385 7.385 7.747 -0.362 RESID 113 (L): N 129.895 129.895 122.796 7.099 RESID 113 (L): HA 4.157 4.157 4.176 -0.019 RESID 113 (L): C 173.709 173.709 178.091 -4.382 RESID 113 (L): CA 58.889 58.889 57.908 0.981 RESID 113 (L): CB 42.451 42.451 42.255 0.196 RESID 113 (L): H 8.154 8.154 8.584 -0.430 RESID 114 (M): N 120.939 120.939 118.385 2.554 RESID 114 (M): HA 4.204 4.204 4.112 0.092 RESID 114 (M): C 171.942 171.942 177.465 -5.523 RESID 114 (M): CA 58.354 58.354 58.661 -0.307 RESID 114 (M): CB 31.118 31.118 32.104 -0.986 RESID 114 (M): H 8.421 8.421 8.249 0.172 RESID 115 (D): N 119.204 119.204 118.365 0.839 RESID 115 (D): HA 4.273 4.273 4.556 -0.283 RESID 115 (D): C 174.228 174.228 177.948 -3.720 RESID 115 (D): CA 56.737 56.737 56.078 0.659 RESID 115 (D): CB 40.621 40.621 40.503 0.118 RESID 115 (D): H 7.695 7.695 7.810 -0.115 RESID 116 (R): N 116.937 116.937 118.905 -1.968 RESID 116 (R): HA 4.058 4.058 4.061 -0.003 RESID 116 (R): C 174.084 174.084 177.636 -3.552 RESID 116 (R): CA 57.839 57.839 57.662 0.177 RESID 116 (R): CB 32.099 32.099 30.407 1.692 RESID 116 (R): H 7.118 7.118 7.328 -0.210 RESID 117 (F): N 113.914 113.914 115.055 -1.141 RESID 117 (F): HA 5.125 5.125 4.716 0.409 RESID 117 (F): C 175.681 175.681 174.571 1.110 RESID 117 (F): CA 57.040 57.040 57.663 -0.623 RESID 117 (F): CB 41.881 41.881 39.168 2.713 RESID 117 (F): H 8.641 8.641 7.900 0.741 RESID 118 (N): N 117.137 117.137 115.396 1.741 RESID 118 (N): HA 4.846 4.846 4.629 0.217 RESID 118 (N): C 177.553 177.553 174.506 3.047 RESID 118 (N): CA 55.038 55.038 54.243 0.795 RESID 118 (N): CB 38.049 38.049 36.438 1.611 RESID 118 (N): H 8.478 8.478 7.981 0.497 RESID 119 (M): N 114.316 114.316 115.268 -0.952 RESID 119 (M): HA 4.386 4.386 4.781 -0.395 RESID 119 (M): C 178.321 178.321 173.828 4.493 RESID 119 (M): CA 55.950 55.950 54.613 1.337 RESID 119 (M): CB 37.233 37.233 35.669 1.564 RESID 119 (M): H 7.286 7.286 7.287 -0.001 RESID 120 (S): N 111.310 111.310 114.215 -2.905 RESID 120 (S): HA 4.682 4.682 4.958 -0.276 RESID 120 (S): C 179.047 179.047 172.966 6.081 RESID 120 (S): CA 57.435 57.435 57.801 -0.366 RESID 120 (S): CB 65.594 65.594 65.078 0.516 RESID 120 (S): H 8.361 8.361 8.506 -0.145 RESID 121 (D): N 120.422 120.422 121.509 -1.087 RESID 121 (D): HA 5.082 5.082 5.382 -0.300 RESID 121 (D): C 177.532 177.532 175.123 2.409 RESID 121 (D): CA 53.630 53.630 52.977 0.653 RESID 121 (D): CB 43.513 43.513 41.502 2.011 RESID 121 (D): H 6.829 6.829 7.505 -0.676 RESID 122 (F): N 120.611 120.611 121.427 -0.816 RESID 122 (F): HA 4.695 4.695 5.000 -0.305 RESID 122 (F): C 177.316 177.316 175.326 1.990 RESID 122 (F): CA 57.660 57.660 56.208 1.452 RESID 122 (F): CB 40.871 40.871 39.916 0.955 RESID 122 (F): H 8.376 8.376 8.299 0.077 RESID 123 (H): N 116.193 116.193 119.522 -3.329 RESID 123 (H): HA 4.765 4.765 4.904 -0.139 RESID 123 (H): C 176.431 176.431 175.128 1.303 RESID 123 (H): CA 57.604 57.604 56.577 1.028 RESID 123 (H): CB 33.280 33.280 31.227 2.053 RESID 123 (H): H 7.577 7.577 8.956 -1.379 RESID 124 (S): N 107.332 107.332 113.019 -5.687 RESID 124 (S): HA 4.698 4.698 5.281 -0.583 RESID 124 (S): C 178.179 178.179 172.358 5.821 RESID 124 (S): CA 59.556 59.556 57.290 2.266 RESID 124 (S): CB 65.667 65.667 65.188 0.479 RESID 124 (S): H 8.256 8.256 8.357 -0.101 RESID 125 (C): N 113.874 113.874 117.846 -3.972 RESID 125 (C): HA 5.551 5.551 5.615 -0.064 RESID 125 (C): C 179.655 179.655 172.709 6.946 RESID 125 (C): CA 57.871 57.871 57.842 0.029 RESID 125 (C): CB 30.586 30.586 31.534 -0.948 RESID 125 (C): H 9.561 9.561 8.757 0.804 RESID 126 (H): N 124.829 124.829 119.622 5.207 RESID 126 (H): HA 5.481 5.481 5.313 0.168 RESID 126 (H): C 176.575 176.575 172.600 3.975 RESID 126 (H): CA 53.307 53.307 55.379 -2.072 RESID 126 (H): CB 35.123 35.123 33.704 1.419 RESID 126 (H): H 9.858 9.858 8.996 0.862 RESID 127 (V): N 128.620 128.620 124.803 3.817 RESID 127 (V): HA 3.874 3.874 3.919 -0.045 RESID 127 (V): C 176.660 176.660 174.280 2.380 RESID 127 (V): CA 63.485 63.485 60.816 2.670 RESID 127 (V): CB 30.999 30.999 32.884 -1.885 RESID 127 (V): H 9.408 9.408 8.197 1.211 RESID 128 (M): N 129.466 129.466 127.000 2.466 RESID 128 (M): HA 3.930 3.930 4.411 -0.481 RESID 128 (M): C 176.093 176.093 175.589 0.504 RESID 128 (M): CA 58.109 58.109 56.381 1.728 RESID 128 (M): CB 34.019 34.019 33.587 0.431 RESID 128 (M): H 7.906 7.906 8.319 -0.413 RESID 129 (D): N 116.435 116.435 115.755 0.680 RESID 129 (D): HA 4.832 4.832 4.515 0.317 RESID 129 (D): C 174.959 174.959 174.113 0.846 RESID 129 (D): CA 54.180 54.180 53.627 0.553 RESID 129 (D): CB 45.131 45.131 42.233 2.898 RESID 129 (D): H 8.349 8.349 7.338 1.011 RESID 130 (G): N 113.062 113.062 107.979 5.083 RESID 130 (G): C 183.642 183.642 171.707 11.935 RESID 130 (G): CA 44.472 44.472 44.747 -0.275 RESID 130 (G): H 8.479 8.479 8.357 0.122 RESID 131 (H): N 114.389 114.389 118.720 -4.331 RESID 131 (H): HA 5.002 5.002 4.737 0.265 RESID 131 (H): C 176.470 176.470 173.708 2.762 RESID 131 (H): CA 56.318 56.318 54.968 1.350 RESID 131 (H): CB 34.035 34.035 33.284 0.751 RESID 131 (H): H 6.228 6.228 7.086 -0.858 RESID 132 (W): N 122.333 122.333 121.926 0.407 RESID 132 (W): HA 5.135 5.135 4.986 0.149 RESID 132 (W): C 177.557 177.557 174.537 3.020 RESID 132 (W): CA 56.896 56.896 55.967 0.929 RESID 132 (W): CB 33.795 33.795 31.954 1.841 RESID 132 (W): H 8.838 8.838 8.832 0.006 RESID 133 (L): N 121.883 121.883 123.397 -1.514 RESID 133 (L): HA 5.122 5.122 5.133 -0.011 RESID 133 (L): C 176.457 176.457 175.951 0.506 RESID 133 (L): CA 53.536 53.536 54.245 -0.709 RESID 133 (L): CB 46.570 46.570 43.486 3.084 RESID 133 (L): H 9.403 9.403 8.965 0.438 RESID 134 (V): N 123.013 123.013 122.540 0.473 RESID 134 (V): HA 4.559 4.559 4.512 0.047 RESID 134 (V): C 177.780 177.780 174.762 3.018 RESID 134 (V): CA 60.949 60.949 61.162 -0.213 RESID 134 (V): CB 34.089 34.089 34.761 -0.672 RESID 134 (V): H 8.948 8.948 9.125 -0.177 RESID 135 (Y): N 122.405 122.405 125.350 -2.945 RESID 135 (Y): HA 5.540 5.540 4.967 0.573 RESID 135 (Y): C 172.456 172.456 176.138 -3.682 RESID 135 (Y): CA 55.997 55.997 56.785 -0.788 RESID 135 (Y): CB 39.745 39.745 40.344 -0.599 RESID 135 (Y): H 9.068 9.068 9.552 -0.484 RESID 136 (E): N 121.335 121.335 124.692 -3.357 RESID 136 (E): HA 4.103 4.103 4.354 -0.251 RESID 136 (E): C 176.022 176.022 176.763 -0.741 RESID 136 (E): CA 59.896 59.896 59.148 0.749 RESID 136 (E): CB 32.927 32.927 30.554 2.373 RESID 136 (E): H 9.360 9.360 8.465 0.895 RESID 137 (Q): N 111.530 111.530 116.206 -4.676 RESID 137 (Q): HA 4.967 4.967 4.790 0.177 RESID 137 (Q): CA 52.833 52.833 52.715 0.118 RESID 137 (Q): CB 29.142 29.142 31.377 -2.235 RESID 137 (Q): H 7.808 7.808 8.132 -0.324 RESID 138 (P): HA 4.142 4.142 4.248 -0.106 RESID 138 (P): C 176.607 176.607 176.951 -0.344 RESID 138 (P): CA 62.461 62.461 63.158 -0.698 RESID 138 (P): CB 33.193 33.193 32.307 0.886 RESID 139 (N): N 113.240 113.240 115.219 -1.979 RESID 139 (N): HA 3.356 3.356 3.798 -0.442 RESID 139 (N): C 177.996 177.996 173.634 4.362 RESID 139 (N): CA 54.247 54.247 53.879 0.368 RESID 139 (N): CB 36.635 36.635 36.670 -0.035 RESID 139 (N): H 9.683 9.683 8.279 1.404 RESID 140 (Y): N 113.289 113.289 110.541 2.748 RESID 140 (Y): HA 2.760 2.760 2.966 -0.206 RESID 140 (Y): C 176.488 176.488 174.841 1.647 RESID 140 (Y): CA 55.296 55.296 58.237 -2.941 RESID 140 (Y): CB 33.960 33.960 35.094 -1.134 RESID 140 (Y): H 8.000 8.000 7.064 0.936 RESID 141 (T): N 108.766 108.766 112.414 -3.648 RESID 141 (T): HA 4.697 4.697 4.835 -0.138 RESID 141 (T): C 178.578 178.578 173.591 4.987 RESID 141 (T): CA 60.128 60.128 60.731 -0.603 RESID 141 (T): CB 72.848 72.848 71.744 1.104 RESID 141 (T): H 6.280 6.280 7.604 -1.324 RESID 142 (G): N 106.121 106.121 108.416 -2.295 RESID 142 (G): C 177.117 177.117 173.518 3.599 RESID 142 (G): CA 44.167 44.167 44.679 -0.512 RESID 142 (G): H 8.285 8.285 8.380 -0.095 RESID 143 (R): N 120.212 120.212 121.836 -1.624 RESID 143 (R): HA 3.936 3.936 3.849 0.087 RESID 143 (R): C 177.580 177.580 175.988 1.592 RESID 143 (R): CA 58.120 58.120 56.865 1.255 RESID 143 (R): CB 31.156 31.156 29.715 1.441 RESID 143 (R): H 8.583 8.583 8.334 0.249 RESID 144 (Q): N 119.516 119.516 121.648 -2.132 RESID 144 (Q): HA 4.891 4.891 4.675 0.216 RESID 144 (Q): C 176.985 176.985 175.071 1.914 RESID 144 (Q): CA 53.322 53.322 54.685 -1.363 RESID 144 (Q): CB 32.645 32.645 29.676 2.969 RESID 144 (Q): H 7.552 7.552 7.927 -0.375 RESID 145 (F): N 114.745 114.745 121.333 -6.588 RESID 145 (F): HA 4.657 4.657 4.862 -0.205 RESID 145 (F): C 176.969 176.969 174.755 2.214 RESID 145 (F): CA 55.906 55.906 56.656 -0.750 RESID 145 (F): CB 42.267 42.267 42.604 -0.337 RESID 145 (F): H 8.696 8.696 8.931 -0.235 RESID 146 (Y): N 124.271 124.271 126.602 -2.331 RESID 146 (Y): HA 5.274 5.274 4.961 0.313 RESID 146 (Y): C 176.212 176.212 174.333 1.879 RESID 146 (Y): CA 55.740 55.740 57.640 -1.900 RESID 146 (Y): CB 38.234 38.234 38.624 -0.390 RESID 146 (Y): H 8.915 8.915 9.016 -0.101 RESID 147 (L): N 103.207 103.207 129.555 -26.348 RESID 147 (L): HA 4.391 4.391 4.616 -0.225 RESID 147 (L): C 178.198 178.198 175.507 2.691 RESID 147 (L): CA 54.969 54.969 53.992 0.977 RESID 147 (L): CB 44.145 44.145 42.645 1.500 RESID 147 (L): H 9.229 9.229 8.909 0.320 RESID 148 (R): N 120.815 120.815 123.511 -2.696 RESID 148 (R): HA 4.579 4.579 4.834 -0.255 RESID 148 (R): CA 52.994 52.994 52.703 0.291 RESID 148 (R): CB 29.256 29.256 29.658 -0.402 RESID 148 (R): H 6.955 6.955 9.089 -2.134 RESID 149 (P): HA 4.186 4.186 4.097 0.089 RESID 149 (P): C 175.154 175.154 177.117 -1.963 RESID 149 (P): CA 64.855 64.855 63.341 1.514 RESID 149 (P): CB 31.637 31.637 31.803 -0.166 RESID 150 (G): N 111.695 111.695 109.906 1.789 RESID 150 (G): C 179.740 179.740 172.041 7.699 RESID 150 (G): CA 44.613 44.613 44.406 0.207 RESID 150 (G): H 8.965 8.965 7.843 1.122 RESID 151 (E): N 118.822 118.822 120.047 -1.225 RESID 151 (E): HA 4.323 4.323 4.758 -0.435 RESID 151 (E): C 176.078 176.078 175.071 1.007 RESID 151 (E): CA 56.553 56.553 55.516 1.037 RESID 151 (E): CB 31.878 31.878 32.215 -0.337 RESID 151 (E): H 8.403 8.403 8.251 0.152 RESID 152 (Y): N 123.055 123.055 122.965 0.090 RESID 152 (Y): HA 4.740 4.740 4.749 -0.009 RESID 152 (Y): C 176.413 176.413 176.147 0.266 RESID 152 (Y): CA 56.970 56.970 57.962 -0.993 RESID 152 (Y): CB 38.774 38.774 41.063 -2.289 RESID 152 (Y): H 8.859 8.859 9.423 -0.564 RESID 153 (R): N 124.271 124.271 120.206 4.065 RESID 153 (R): HA 4.016 4.016 4.664 -0.648 RESID 153 (R): C 176.727 176.727 174.878 1.849 RESID 153 (R): CA 60.204 60.204 56.027 4.177 RESID 153 (R): CB 30.340 30.340 33.185 -2.845 RESID 153 (R): H 8.882 8.882 9.496 -0.614 RESID 154 (S): N 111.500 111.500 110.610 0.890 RESID 154 (S): HA 5.194 5.194 4.515 0.679 RESID 154 (S): C 176.379 176.379 173.486 2.893 RESID 154 (S): CA 56.894 56.894 55.869 1.025 RESID 154 (S): CB 66.352 66.352 64.739 1.613 RESID 154 (S): H 8.070 8.070 7.612 0.458 RESID 155 (Y): N 119.386 119.386 118.745 0.641 RESID 155 (Y): HA 1.163 1.163 3.292 -2.129 RESID 155 (Y): C 174.639 174.639 176.379 -1.740 RESID 155 (Y): CA 57.369 57.369 59.422 -2.053 RESID 155 (Y): CB 38.399 38.399 36.990 1.409 RESID 155 (Y): H 7.638 7.638 7.176 0.462 RESID 156 (N): N 119.038 119.038 116.421 2.617 RESID 156 (N): HA 4.120 4.120 4.557 -0.437 RESID 156 (N): C 172.889 172.889 175.319 -2.430 RESID 156 (N): CA 55.596 55.596 54.362 1.234 RESID 156 (N): CB 38.621 38.621 38.509 0.112 RESID 156 (N): H 6.819 6.819 7.379 -0.560 RESID 157 (D): N 118.338 118.338 120.763 -2.425 RESID 157 (D): HA 4.581 4.581 4.538 0.043 RESID 157 (D): C 173.908 173.908 176.937 -3.029 RESID 157 (D): CA 57.382 57.382 56.386 0.996 RESID 157 (D): CB 41.627 41.627 41.445 0.182 RESID 157 (D): H 7.791 7.791 7.668 0.123 RESID 158 (W): N 114.610 114.610 118.735 -4.125 RESID 158 (W): HA 5.334 5.334 4.953 0.381 RESID 158 (W): C 175.711 175.711 176.507 -0.796 RESID 158 (W): CA 57.069 57.069 56.363 0.706 RESID 158 (W): CB 28.119 28.119 28.892 -0.773 RESID 158 (W): H 7.000 7.000 6.561 0.439 RESID 159 (G): N 108.647 108.647 108.398 0.249 RESID 159 (G): C 175.991 175.991 174.430 1.561 RESID 159 (G): CA 45.732 45.732 45.394 0.338 RESID 159 (G): H 7.588 7.588 7.912 -0.324 RESID 160 (G): N 107.348 107.348 106.443 0.905 RESID 160 (G): C 178.604 178.604 172.856 5.748 RESID 160 (G): CA 45.356 45.356 43.564 1.792 RESID 160 (G): H 7.326 7.326 7.920 -0.594 RESID 161 (V): N 118.047 118.047 112.841 5.206 RESID 161 (V): HA 4.252 4.252 4.383 -0.131 RESID 161 (V): C 175.118 175.118 174.590 0.528 RESID 161 (V): CA 63.303 63.303 62.214 1.089 RESID 161 (V): CB 32.835 32.835 31.867 0.968 RESID 161 (V): H 8.697 8.697 8.368 0.329 RESID 162 (T): N 111.630 111.630 109.664 1.966 RESID 162 (T): HA 3.659 3.659 4.437 -0.778 RESID 162 (T): C 179.191 179.191 173.855 5.336 RESID 162 (T): CA 59.431 59.431 61.312 -1.881 RESID 162 (T): CB 71.935 71.935 70.880 1.055 RESID 162 (T): H 7.864 7.864 7.687 0.177 RESID 163 (S): N 112.275 112.275 114.578 -2.303 RESID 163 (S): HA 4.018 4.018 4.651 -0.633 RESID 163 (S): C 178.307 178.307 174.576 3.731 RESID 163 (S): CA 57.968 57.968 58.505 -0.537 RESID 163 (S): CB 63.093 63.093 64.571 -1.478 RESID 163 (S): H 7.502 7.502 8.597 -1.095 RESID 164 (R): N 122.770 122.770 123.523 -0.753 RESID 164 (R): HA 4.425 4.425 4.754 -0.329 RESID 164 (R): C 175.003 175.003 174.986 0.017 RESID 164 (R): CA 57.137 57.137 56.075 1.062 RESID 164 (R): CB 30.453 30.453 28.528 1.925 RESID 164 (R): H 7.578 7.578 8.322 -0.744 RESID 165 (M): N 122.454 122.454 121.154 1.300 RESID 165 (M): HA 4.620 4.620 4.949 -0.329 RESID 165 (M): C 177.244 177.244 176.047 1.197 RESID 165 (M): CA 56.192 56.192 55.382 0.810 RESID 165 (M): CB 37.269 37.269 33.776 3.493 RESID 165 (M): H 8.480 8.480 8.656 -0.176 RESID 166 (G): N 107.987 107.987 110.864 -2.877 RESID 166 (G): C 177.648 177.648 173.853 3.795 RESID 166 (G): CA 45.692 45.692 44.866 0.826 RESID 166 (G): H 9.046 9.046 8.795 0.251 RESID 167 (S): N 113.024 113.024 116.306 -3.282 RESID 167 (S): HA 4.562 4.562 5.834 -1.272 RESID 167 (S): C 179.104 179.104 172.675 6.429 RESID 167 (S): CA 58.729 58.729 57.339 1.390 RESID 167 (S): CB 64.816 64.816 66.596 -1.780 RESID 167 (S): H 8.257 8.257 7.935 0.322 RESID 168 (I): N 118.927 118.927 120.933 -2.006 RESID 168 (I): HA 5.508 5.508 5.072 0.436 RESID 168 (I): C 177.783 177.783 173.971 3.812 RESID 168 (I): CA 61.161 61.161 60.748 0.413 RESID 168 (I): CB 44.210 44.210 43.211 0.999 RESID 168 (I): H 8.922 8.922 9.341 -0.419 RESID 169 (R): N 124.820 124.820 123.836 0.984 RESID 169 (R): HA 5.045 5.045 4.610 0.435 RESID 169 (R): C 177.350 177.350 174.165 3.185 RESID 169 (R): CA 54.185 54.185 54.376 -0.191 RESID 169 (R): CB 34.991 34.991 34.299 0.692 RESID 169 (R): H 9.757 9.757 9.092 0.665 RESID 170 (R): N 122.951 122.951 126.082 -3.131 RESID 170 (R): HA 3.265 3.265 3.993 -0.728 RESID 170 (R): C 174.373 174.373 175.764 -1.391 RESID 170 (R): CA 55.170 55.170 54.218 0.952 RESID 170 (R): CB 30.150 30.150 29.908 0.242 RESID 170 (R): H 8.552 8.552 8.055 0.497 RESID 171 (I): N 123.280 123.280 125.167 -1.887 RESID 171 (I): HA 3.802 3.802 3.752 0.050 RESID 171 (I): C 177.088 177.088 175.680 1.408 RESID 171 (I): CA 62.561 62.561 62.090 0.471 RESID 171 (I): CB 36.326 36.326 35.007 1.319 RESID 171 (I): H 8.424 8.424 8.630 -0.206 RESID 172 (T): N 117.270 117.270 114.999 2.271 RESID 172 (T): HA 4.558 4.558 4.345 0.213 RESID 172 (T): C 177.651 177.651 173.730 3.921 RESID 172 (T): CA 60.095 60.095 60.761 -0.666 RESID 172 (T): CB 70.040 70.040 68.625 1.415 RESID 172 (T): H 7.299 7.299 8.407 -1.108 RESID 173 (D): N 121.598 121.598 123.220 -1.622 RESID 173 (D): HA 4.445 4.445 4.659 -0.214 RESID 173 (D): C 177.041 177.041 175.426 1.615 RESID 173 (D): CA 55.010 55.010 54.527 0.483 RESID 173 (D): CB 41.524 41.524 41.934 -0.410 RESID 173 (D): H 8.477 8.477 8.280 0.197 N HA C CA CB H RESID 3 (K): -0.822 0.342 4.934 2.034 -0.566 0.579 RESID 4 (I): 4.164 -0.272 7.437 -0.627 -0.433 0.504 RESID 5 (I): -2.976 -0.401 2.722 1.323 -0.133 -0.113 RESID 6 (F): 0.208 -0.113 1.880 0.303 0.387 -0.676 RESID 7 (Y): 0.527 0.136 -1.560 0.169 -2.988 -0.526 RESID 8 (E): -1.606 0.087 -1.870 2.146 1.538 0.356 RESID 9 (D): -5.090 0.767 ----- -1.956 1.409 0.165 RESID 11 (N): ----- -1.518 ----- 3.357 -2.759 ----- RESID 13 (G): ----- ----- 4.200 -0.188 ----- ----- RESID 14 (G): -2.184 ----- 2.313 0.027 ----- -0.049 RESID 15 (R): -4.629 -0.156 0.410 1.131 1.056 0.033 RESID 16 (Y): -7.690 0.690 1.433 -0.566 2.033 -0.459 RESID 17 (H): -1.043 0.025 4.259 -0.403 -0.121 -0.013 RESID 18 (E): 0.236 0.327 1.061 -1.158 1.338 -0.191 RESID 19 (C): -1.492 -0.113 3.846 0.561 -1.321 -0.010 RESID 20 (M): 6.949 0.409 1.750 -0.027 -0.589 0.336 RESID 21 (S): 65.401 -0.149 5.925 0.530 0.145 0.352 RESID 22 (D): -3.148 0.309 -1.756 0.776 0.697 -0.197 RESID 23 (C): 0.178 0.042 2.930 1.965 -1.239 0.369 RESID 24 (A): 2.100 -0.246 -0.230 1.733 0.018 0.454 RESID 25 (D): -3.254 0.145 -0.295 1.021 -0.376 -0.017 RESID 26 (L): 4.783 -0.231 -3.253 1.405 -0.337 -0.372 RESID 27 (H): -1.039 0.236 -0.267 -1.172 -1.288 0.608 RESID 28 (S): -1.883 -0.438 2.417 -0.346 -0.322 -1.181 RESID 29 (Y): 0.375 0.215 0.963 -1.805 0.542 0.162 RESID 30 (F): 2.910 0.022 4.212 -0.065 -0.279 -0.046 RESID 31 (N): -3.066 0.359 2.204 0.133 1.103 0.255 RESID 32 (R): 2.841 -0.036 4.537 -0.225 0.335 0.141 RESID 33 (C): -1.476 0.162 2.255 0.054 -1.138 -0.793 RESID 34 (H): 2.448 0.508 1.175 0.881 2.231 -0.144 RESID 35 (S): -0.659 0.121 6.812 2.357 0.020 0.442 RESID 36 (I): -2.523 0.309 3.279 0.834 3.191 -0.326 RESID 37 (R): -0.500 0.088 2.762 1.176 0.054 0.285 RESID 38 (V): -2.282 -0.420 -0.596 0.870 -1.041 0.142 RESID 39 (E): 0.100 -0.260 -1.217 0.980 1.049 -0.318 RESID 40 (S): -3.948 -0.236 4.464 -0.107 -1.301 0.322 RESID 41 (G): -0.202 ----- 7.288 -0.092 ----- 0.256 RESID 42 (C): -6.117 -0.250 5.254 -0.473 -0.861 -0.481 RESID 43 (F): 0.008 0.539 5.073 -1.237 0.845 0.183 RESID 44 (M): -5.396 0.591 0.342 -0.166 -0.475 0.603 RESID 45 (V): -4.435 0.357 4.125 0.034 0.275 0.731 RESID 46 (Y): -5.194 0.643 -2.293 -0.007 -0.820 -1.165 RESID 47 (D): -2.121 0.203 0.257 -0.964 -0.802 -0.009 RESID 48 (R): -1.222 0.061 0.238 0.057 0.831 -0.360 RESID 49 (T): -4.090 -0.523 2.501 -0.416 0.958 -0.293 RESID 50 (N): -5.423 -0.283 4.415 0.665 -0.314 1.362 RESID 51 (F): 1.847 0.123 1.730 -2.430 0.522 -0.101 RESID 52 (M): 0.387 -0.015 2.395 -0.600 -2.017 -1.138 RESID 53 (G): -2.930 ----- 1.040 0.001 ----- -0.264 RESID 54 (R): 1.711 0.089 1.246 -0.109 1.074 0.395 RESID 55 (Q): -3.763 -0.001 1.250 -1.505 0.547 -0.661 RESID 56 (Y): -4.833 -0.287 3.357 0.139 -1.002 -0.163 RESID 57 (F): 1.167 0.335 2.236 1.356 0.650 -0.224 RESID 58 (L): -0.293 -0.229 2.009 0.520 0.868 0.735 RESID 59 (R): -4.914 0.142 -0.513 -1.212 0.532 -1.576 RESID 60 (R): 1.154 -0.024 -0.224 0.833 1.196 0.099 RESID 61 (G): 0.936 ----- 8.647 -0.142 ----- 0.403 RESID 62 (E): -1.881 0.005 1.048 0.918 1.640 -0.201 RESID 63 (Y): -7.060 0.230 ----- -0.852 -2.303 0.143 RESID 64 (P): ----- -0.347 ----- 1.154 -0.181 ----- RESID 65 (D): 3.375 -0.307 -0.858 0.064 -4.541 0.998 RESID 66 (Y): 2.389 -0.498 0.697 3.708 -1.708 -1.508 RESID 67 (M): 3.258 -0.538 -4.537 2.442 -0.990 0.640 RESID 68 (R): -1.554 -0.135 -5.045 0.370 0.927 -1.347 RESID 69 (T): 2.381 -0.092 -0.745 1.566 0.027 0.120 RESID 70 (M): -1.152 -0.036 -1.364 0.673 -1.291 0.825 RESID 71 (G): -0.168 ----- 3.234 1.986 ----- -0.451 RESID 72 (M): -0.357 -0.468 0.747 1.783 -0.267 0.292 RESID 73 (N): -2.744 0.011 3.327 0.752 2.431 0.084 RESID 74 (D): 1.076 0.254 3.052 -1.299 3.004 0.122 RESID 75 (C): -1.090 -0.360 1.812 1.338 0.070 -0.012 RESID 76 (V): -2.778 -0.253 -0.171 -0.395 0.299 -1.033 RESID 77 (R): -3.493 -0.036 -0.548 -0.978 1.968 0.167 RESID 78 (S): -3.695 -0.871 4.886 2.488 -0.348 -0.109 RESID 79 (C): -5.654 0.282 6.742 -1.012 0.032 0.035 RESID 80 (R): 0.006 0.207 3.431 -0.187 -0.097 0.686 RESID 81 (M): 3.176 0.001 1.285 0.809 0.025 0.841 RESID 82 (I): 4.595 0.018 ----- -0.346 1.767 -0.643 RESID 83 (P): ----- -0.145 -0.307 -0.524 -0.059 ----- RESID 84 (L): -1.355 -0.271 -1.655 0.487 1.511 -0.550 RESID 85 (H): 5.361 0.326 ----- -0.305 2.858 0.271 RESID 86 (H): ----- -0.113 3.151 -0.588 -0.150 -0.406 RESID 87 (G): -1.360 ----- 5.005 -0.527 ----- -1.840 RESID 88 (S): 2.648 -0.255 6.149 0.142 -0.723 -0.294 RESID 89 (F): 0.941 -0.605 1.104 -0.098 -0.435 -0.135 RESID 90 (K): -4.035 0.234 3.831 1.138 -0.690 0.409 RESID 91 (M): 1.156 0.099 5.768 0.981 0.225 0.396 RESID 92 (R): -5.386 0.292 3.339 -0.038 2.122 -0.195 RESID 93 (L): -2.358 -0.156 1.459 -0.065 0.441 -0.016 RESID 94 (Y): -4.433 0.540 -0.274 -0.040 -0.799 -0.781 RESID 95 (E): -2.364 -0.199 -1.788 0.419 3.290 0.127 RESID 96 (H): -3.573 0.547 0.386 -0.690 1.583 0.450 RESID 97 (S): 0.456 -0.474 2.220 0.161 -0.159 0.191 RESID 98 (D): -5.527 -0.319 1.558 -0.132 -0.556 1.006 RESID 99 (M): -6.952 -1.190 0.937 2.677 -5.647 0.600 RESID 100 (G): -3.642 ----- 3.515 0.350 ----- -0.834 RESID 101 (G): -1.312 ----- 3.494 0.986 ----- 0.507 RESID 102 (R): 1.082 -0.176 1.087 1.990 0.863 0.600 RESID 103 (M): -0.168 -0.212 0.603 -0.501 1.784 -0.414 RESID 104 (M): 3.560 -0.326 3.140 -0.518 -0.337 0.529 RESID 105 (E): 1.238 -0.053 1.325 0.328 2.020 -0.079 RESID 106 (L): -0.236 -0.005 0.540 0.616 2.213 -0.088 RESID 107 (M): -3.493 0.153 3.586 0.318 1.746 0.072 RESID 108 (D): 2.147 -0.268 4.885 -1.372 -0.834 0.016 RESID 109 (D): -5.030 0.111 -0.568 0.809 -0.141 -0.347 RESID 110 (C): -2.037 0.155 ----- 0.199 0.394 1.124 RESID 111 (P): ----- 0.040 ----- -0.228 -0.472 ----- RESID 112 (N): 1.497 -0.033 0.507 2.663 0.408 -0.362 RESID 113 (L): 7.099 -0.019 -4.382 0.981 0.196 -0.430 RESID 114 (M): 2.554 0.092 -5.523 -0.307 -0.986 0.172 RESID 115 (D): 0.839 -0.283 -3.720 0.659 0.118 -0.115 RESID 116 (R): -1.968 -0.003 -3.552 0.177 1.692 -0.210 RESID 117 (F): -1.141 0.409 1.110 -0.623 2.713 0.741 RESID 118 (N): 1.741 0.217 3.047 0.795 1.611 0.497 RESID 119 (M): -0.952 -0.395 4.493 1.337 1.564 -0.001 RESID 120 (S): -2.905 -0.276 6.081 -0.366 0.516 -0.145 RESID 121 (D): -1.087 -0.300 2.409 0.653 2.011 -0.676 RESID 122 (F): -0.816 -0.305 1.990 1.452 0.955 0.077 RESID 123 (H): -3.329 -0.139 1.303 1.028 2.053 -1.379 RESID 124 (S): -5.687 -0.583 5.821 2.266 0.479 -0.101 RESID 125 (C): -3.972 -0.064 6.946 0.029 -0.948 0.804 RESID 126 (H): 5.207 0.168 3.975 -2.072 1.419 0.862 RESID 127 (V): 3.817 -0.045 2.380 2.670 -1.885 1.211 RESID 128 (M): 2.466 -0.481 0.504 1.728 0.431 -0.413 RESID 129 (D): 0.680 0.317 0.846 0.553 2.898 1.011 RESID 130 (G): 5.083 ----- 11.935 -0.275 ----- 0.122 RESID 131 (H): -4.331 0.265 2.762 1.350 0.751 -0.858 RESID 132 (W): 0.407 0.149 3.020 0.929 1.841 0.006 RESID 133 (L): -1.514 -0.011 0.506 -0.709 3.084 0.438 RESID 134 (V): 0.473 0.047 3.018 -0.213 -0.672 -0.177 RESID 135 (Y): -2.945 0.573 -3.682 -0.788 -0.599 -0.484 RESID 136 (E): -3.357 -0.251 -0.741 0.749 2.373 0.895 RESID 137 (Q): -4.676 0.177 ----- 0.118 -2.235 -0.324 RESID 138 (P): ----- -0.106 -0.344 -0.698 0.886 ----- RESID 139 (N): -1.979 -0.442 4.362 0.368 -0.035 1.404 RESID 140 (Y): 2.748 -0.206 1.647 -2.941 -1.134 0.936 RESID 141 (T): -3.648 -0.138 4.987 -0.603 1.104 -1.324 RESID 142 (G): -2.295 ----- 3.599 -0.512 ----- -0.095 RESID 143 (R): -1.624 0.087 1.592 1.255 1.441 0.249 RESID 144 (Q): -2.132 0.216 1.914 -1.363 2.969 -0.375 RESID 145 (F): -6.588 -0.205 2.214 -0.750 -0.337 -0.235 RESID 146 (Y): -2.331 0.313 1.879 -1.900 -0.390 -0.101 RESID 147 (L): -26.348 -0.225 2.691 0.977 1.500 0.320 RESID 148 (R): -2.696 -0.255 ----- 0.291 -0.402 -2.134 RESID 149 (P): ----- 0.089 -1.963 1.514 -0.166 ----- RESID 150 (G): 1.789 ----- 7.699 0.207 ----- 1.122 RESID 151 (E): -1.225 -0.435 1.007 1.037 -0.337 0.152 RESID 152 (Y): 0.090 -0.009 0.266 -0.993 -2.289 -0.564 RESID 153 (R): 4.065 -0.648 1.849 4.177 -2.845 -0.614 RESID 154 (S): 0.890 0.679 2.893 1.025 1.613 0.458 RESID 155 (Y): 0.641 -2.129 -1.740 -2.053 1.409 0.462 RESID 156 (N): 2.617 -0.437 -2.430 1.234 0.112 -0.560 RESID 157 (D): -2.425 0.043 -3.029 0.996 0.182 0.123 RESID 158 (W): -4.125 0.381 -0.796 0.706 -0.773 0.439 RESID 159 (G): 0.249 ----- 1.561 0.338 ----- -0.324 RESID 160 (G): 0.905 ----- 5.748 1.792 ----- -0.594 RESID 161 (V): 5.206 -0.131 0.528 1.089 0.968 0.329 RESID 162 (T): 1.966 -0.778 5.336 -1.881 1.055 0.177 RESID 163 (S): -2.303 -0.633 3.731 -0.537 -1.478 -1.095 RESID 164 (R): -0.753 -0.329 0.017 1.062 1.925 -0.744 RESID 165 (M): 1.300 -0.329 1.197 0.810 3.493 -0.176 RESID 166 (G): -2.877 ----- 3.795 0.826 ----- 0.251 RESID 167 (S): -3.282 -1.272 6.429 1.390 -1.780 0.322 RESID 168 (I): -2.006 0.436 3.812 0.413 0.999 -0.419 RESID 169 (R): 0.984 0.435 3.185 -0.191 0.692 0.665 RESID 170 (R): -3.131 -0.728 -1.391 0.952 0.242 0.497 RESID 171 (I): -1.887 0.050 1.408 0.471 1.319 -0.206 RESID 172 (T): 2.271 0.213 3.921 -0.666 1.415 -1.108 RESID 173 (D): -1.622 -0.214 1.615 0.483 -0.410 0.197 DATA CS_STAT_INFO N RMS: 6.361 ppm Count: 161 Average Difference: 0.647 +/- 6.347 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 183 Average Difference: 0.037 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 3.464 ppm Count: 160 Average Difference: -1.934 +/- 2.883 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 170 Average Difference: -0.317 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 154 Average Difference: -0.287 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 162 Average Difference: 0.019 +/- 0.618 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): C 182.782 182.782 173.782 9.000 RESID 2 (G): CA 43.547 43.547 44.929 -1.382 RESID 3 (K): N 120.153 120.153 119.325 0.828 RESID 3 (K): HA 5.015 5.015 4.517 0.498 RESID 3 (K): C 179.140 179.140 174.028 5.112 RESID 3 (K): CA 57.310 57.310 55.566 1.744 RESID 3 (K): CB 35.698 35.698 36.951 -1.253 RESID 3 (K): H 8.398 8.398 7.876 0.522 RESID 4 (I): N 129.769 129.769 122.736 7.033 RESID 4 (I): HA 4.606 4.606 5.061 -0.455 RESID 4 (I): C 180.618 180.618 173.226 7.392 RESID 4 (I): CA 58.400 58.400 58.779 -0.379 RESID 4 (I): CB 41.019 41.019 41.658 -0.639 RESID 4 (I): H 8.871 8.871 8.438 0.433 RESID 5 (I): N 125.103 125.103 127.792 -2.689 RESID 5 (I): HA 4.508 4.508 4.924 -0.416 RESID 5 (I): C 177.516 177.516 174.857 2.659 RESID 5 (I): CA 60.829 60.829 59.484 1.345 RESID 5 (I): CB 40.417 40.417 40.396 0.021 RESID 5 (I): H 8.788 8.788 8.935 -0.147 RESID 6 (F): N 125.558 125.558 125.471 0.087 RESID 6 (F): HA 4.623 4.623 4.763 -0.140 RESID 6 (F): C 176.512 176.512 174.645 1.867 RESID 6 (F): CA 57.219 57.219 56.863 0.356 RESID 6 (F): CB 41.483 41.483 41.319 0.164 RESID 6 (F): H 8.540 8.540 9.111 -0.571 RESID 7 (Y): N 120.647 120.647 118.874 1.773 RESID 7 (Y): HA 5.171 5.171 5.006 0.165 RESID 7 (Y): C 173.898 173.898 175.400 -1.502 RESID 7 (Y): CA 57.446 57.446 57.420 0.026 RESID 7 (Y): CB 39.310 39.310 42.106 -2.796 RESID 7 (Y): H 8.889 8.889 9.214 -0.325 RESID 8 (E): N 122.007 122.007 123.356 -1.349 RESID 8 (E): HA 4.181 4.181 4.207 -0.026 RESID 8 (E): C 174.881 174.881 176.782 -1.901 RESID 8 (E): CA 60.066 60.066 58.340 1.726 RESID 8 (E): CB 32.052 32.052 30.632 1.420 RESID 8 (E): H 8.756 8.756 8.604 0.152 RESID 9 (D): N 114.203 114.203 118.444 -4.241 RESID 9 (D): HA 5.222 5.222 4.693 0.529 RESID 9 (D): CA 52.366 52.366 53.562 -1.196 RESID 9 (D): CB 43.436 43.436 42.443 0.993 RESID 9 (D): H 7.977 7.977 8.123 -0.146 RESID 11 (N): HA 3.119 3.119 4.739 -1.620 RESID 11 (N): CA 56.660 56.660 53.534 3.126 RESID 11 (N): CB 35.050 35.050 37.497 -2.447 RESID 13 (G): C 178.281 178.281 173.383 4.898 RESID 13 (G): CA 44.446 44.446 44.599 -0.153 RESID 14 (G): N 105.348 105.348 107.604 -2.256 RESID 14 (G): C 176.463 176.463 174.181 2.282 RESID 14 (G): CA 45.111 45.111 45.066 0.045 RESID 14 (G): H 8.261 8.261 8.251 0.010 RESID 15 (R): N 119.637 119.637 124.585 -4.948 RESID 15 (R): HA 4.211 4.211 4.407 -0.196 RESID 15 (R): C 176.574 176.574 176.390 0.184 RESID 15 (R): CA 57.332 57.332 56.527 0.805 RESID 15 (R): CB 31.412 31.412 30.499 0.913 RESID 15 (R): H 8.579 8.579 8.324 0.255 RESID 16 (Y): N 114.846 114.846 122.170 -7.324 RESID 16 (Y): HA 5.858 5.858 5.321 0.537 RESID 16 (Y): C 176.510 176.510 174.875 1.635 RESID 16 (Y): CA 54.613 54.613 55.061 -0.448 RESID 16 (Y): CB 42.418 42.418 41.023 1.395 RESID 16 (Y): H 7.617 7.617 8.252 -0.635 RESID 17 (H): N 118.443 118.443 120.850 -2.407 RESID 17 (H): HA 4.810 4.810 4.770 0.040 RESID 17 (H): C 177.970 177.970 173.444 4.526 RESID 17 (H): CA 55.562 55.562 55.523 0.039 RESID 17 (H): CB 33.604 33.604 33.332 0.272 RESID 17 (H): H 8.785 8.785 8.613 0.172 RESID 18 (E): N 126.223 126.223 127.930 -1.707 RESID 18 (E): HA 4.838 4.838 4.432 0.406 RESID 18 (E): C 176.504 176.504 174.967 1.537 RESID 18 (E): CA 55.099 55.099 55.666 -0.567 RESID 18 (E): CB 32.122 32.122 30.392 1.730 RESID 18 (E): H 8.529 8.529 8.390 0.139 RESID 19 (C): N 121.383 121.383 123.536 -2.153 RESID 19 (C): HA 4.657 4.657 4.650 0.007 RESID 19 (C): C 178.018 178.018 174.375 3.643 RESID 19 (C): CA 58.777 58.777 57.270 1.507 RESID 19 (C): CB 29.812 29.812 30.526 -0.714 RESID 19 (C): H 9.163 9.163 9.025 0.138 RESID 20 (M): N 126.877 126.877 119.136 7.741 RESID 20 (M): HA 5.295 5.295 4.709 0.586 RESID 20 (M): C 176.776 176.776 174.951 1.825 RESID 20 (M): CA 55.260 55.260 55.242 0.018 RESID 20 (M): CB 33.370 33.370 33.591 -0.221 RESID 20 (M): H 8.995 8.995 8.543 0.452 RESID 21 (S): N 179.042 179.042 115.761 63.281 RESID 21 (S): HA 4.658 4.658 4.850 -0.192 RESID 21 (S): C 179.042 179.042 173.696 5.346 RESID 21 (S): CA 57.586 57.586 56.410 1.176 RESID 21 (S): CB 65.782 65.782 65.398 0.383 RESID 21 (S): H 7.990 7.990 7.617 0.373 RESID 22 (D): N 117.203 117.203 122.198 -4.995 RESID 22 (D): HA 4.951 4.951 4.612 0.339 RESID 22 (D): C 173.564 173.564 176.177 -2.613 RESID 22 (D): CA 55.471 55.471 54.829 0.642 RESID 22 (D): CB 41.819 41.819 41.045 0.774 RESID 22 (D): H 8.317 8.317 8.503 -0.186 RESID 23 (C): N 121.308 121.308 121.076 0.232 RESID 23 (C): HA 4.791 4.791 4.770 0.021 RESID 23 (C): C 177.265 177.265 174.770 2.495 RESID 23 (C): CA 59.963 59.963 58.291 1.672 RESID 23 (C): CB 29.412 29.412 29.779 -0.367 RESID 23 (C): H 9.410 9.410 9.024 0.386 RESID 24 (A): N 131.693 131.693 130.472 1.221 RESID 24 (A): HA 3.522 3.522 3.714 -0.192 RESID 24 (A): C 175.455 175.455 176.018 -0.563 RESID 24 (A): CA 54.614 54.614 52.605 2.009 RESID 24 (A): CB 19.175 19.175 19.012 0.163 RESID 24 (A): H 9.210 9.210 8.637 0.573 RESID 25 (D): N 113.873 113.873 116.737 -2.864 RESID 25 (D): HA 4.895 4.895 4.790 0.105 RESID 25 (D): C 174.970 174.970 175.043 -0.073 RESID 25 (D): CA 53.920 53.920 53.024 0.896 RESID 25 (D): CB 40.564 40.564 41.010 -0.446 RESID 25 (D): H 7.524 7.524 7.412 0.112 RESID 26 (L): N 127.166 127.166 122.144 5.022 RESID 26 (L): HA 3.999 3.999 4.345 -0.346 RESID 26 (L): C 173.727 173.727 177.100 -3.373 RESID 26 (L): CA 56.151 56.151 54.745 1.407 RESID 26 (L): CB 42.359 42.359 43.029 -0.670 RESID 26 (L): H 8.495 8.495 8.837 -0.342 RESID 27 (H): N 118.732 118.732 119.480 -0.748 RESID 27 (H): HA 4.537 4.537 4.264 0.273 RESID 27 (H): C 175.667 175.667 176.017 -0.350 RESID 27 (H): CA 57.793 57.793 58.919 -1.126 RESID 27 (H): CB 28.038 28.038 29.125 -1.087 RESID 27 (H): H 8.446 8.446 7.771 0.675 RESID 28 (S): N 112.598 112.598 113.997 -1.399 RESID 28 (S): HA 3.792 3.792 4.147 -0.355 RESID 28 (S): C 177.551 177.551 175.919 1.632 RESID 28 (S): CA 60.406 60.406 60.919 -0.513 RESID 28 (S): CB 62.814 62.814 62.979 -0.165 RESID 28 (S): H 7.237 7.237 8.203 -0.966 RESID 29 (Y): N 118.301 118.301 117.471 0.830 RESID 29 (Y): HA 4.302 4.302 4.019 0.283 RESID 29 (Y): C 176.283 176.283 175.860 0.423 RESID 29 (Y): CA 58.668 58.668 59.916 -1.248 RESID 29 (Y): CB 39.471 39.471 38.296 1.175 RESID 29 (Y): H 7.224 7.224 6.829 0.395 RESID 30 (F): N 112.713 112.713 111.785 0.928 RESID 30 (F): HA 4.682 4.682 4.661 0.021 RESID 30 (F): C 177.785 177.785 174.525 3.260 RESID 30 (F): CA 55.924 55.924 55.789 0.135 RESID 30 (F): CB 39.744 39.744 40.403 -0.659 RESID 30 (F): H 7.173 7.173 6.995 0.177 RESID 31 (N): N 115.959 115.959 119.389 -3.430 RESID 31 (N): HA 4.710 4.710 4.078 0.632 RESID 31 (N): C 176.537 176.537 174.463 2.074 RESID 31 (N): CA 53.551 53.551 53.051 0.500 RESID 31 (N): CB 40.056 40.056 38.784 1.272 RESID 31 (N): H 8.918 8.918 8.622 0.296 RESID 32 (R): N 117.693 117.693 117.671 0.022 RESID 32 (R): HA 4.627 4.627 4.511 0.116 RESID 32 (R): C 178.177 178.177 173.607 4.570 RESID 32 (R): CA 55.156 55.156 56.027 -0.871 RESID 32 (R): CB 33.091 33.091 32.707 0.384 RESID 32 (R): H 7.893 7.893 7.748 0.145 RESID 33 (C): N 119.494 119.494 121.486 -1.992 RESID 33 (C): HA 4.952 4.952 4.618 0.334 RESID 33 (C): C 176.223 176.223 173.015 3.208 RESID 33 (C): CA 58.307 58.307 57.849 0.458 RESID 33 (C): CB 28.751 28.751 30.472 -1.721 RESID 33 (C): H 8.161 8.161 8.577 -0.416 RESID 34 (H): N 126.786 126.786 122.965 3.821 RESID 34 (H): HA 5.022 5.022 4.567 0.455 RESID 34 (H): C 176.224 176.224 174.228 1.996 RESID 34 (H): CA 56.698 56.698 56.685 0.013 RESID 34 (H): CB 33.309 33.309 31.924 1.385 RESID 34 (H): H 8.325 8.325 8.458 -0.133 RESID 35 (S): N 113.132 113.132 114.649 -1.517 RESID 35 (S): HA 5.264 5.264 5.108 0.156 RESID 35 (S): C 179.093 179.093 172.605 6.488 RESID 35 (S): CA 59.951 59.951 57.778 2.173 RESID 35 (S): CB 65.754 65.754 65.716 0.038 RESID 35 (S): H 8.489 8.489 8.063 0.426 RESID 36 (I): N 119.607 119.607 122.378 -2.771 RESID 36 (I): HA 5.369 5.369 4.435 0.934 RESID 36 (I): C 176.313 176.313 173.835 2.478 RESID 36 (I): CA 60.494 60.494 60.211 0.283 RESID 36 (I): CB 45.770 45.770 42.594 3.176 RESID 36 (I): H 8.579 8.579 8.821 -0.242 RESID 37 (R): N 126.328 126.328 125.001 1.327 RESID 37 (R): HA 4.959 4.959 4.913 0.046 RESID 37 (R): C 176.785 176.785 174.117 2.668 RESID 37 (R): CA 56.114 56.114 55.262 0.852 RESID 37 (R): CB 34.334 34.334 33.937 0.397 RESID 37 (R): H 9.342 9.342 8.867 0.475 RESID 38 (V): N 125.466 125.466 127.204 -1.738 RESID 38 (V): HA 4.324 4.324 4.513 -0.190 RESID 38 (V): C 175.196 175.196 175.255 -0.059 RESID 38 (V): CA 62.436 62.436 62.085 0.351 RESID 38 (V): CB 31.674 31.674 32.557 -0.883 RESID 38 (V): H 9.122 9.122 9.033 0.089 RESID 39 (E): N 128.582 128.582 129.042 -0.460 RESID 39 (E): HA 4.084 4.084 4.369 -0.285 RESID 39 (E): C 175.200 175.200 175.976 -0.776 RESID 39 (E): CA 58.498 58.498 56.577 1.921 RESID 39 (E): CB 31.830 31.830 31.045 0.785 RESID 39 (E): H 8.258 8.258 8.634 -0.376 RESID 40 (S): N 108.412 108.412 110.783 -2.371 RESID 40 (S): HA 4.343 4.343 4.524 -0.181 RESID 40 (S): C 178.000 178.000 173.060 4.940 RESID 40 (S): CA 57.623 57.623 58.411 -0.788 RESID 40 (S): CB 64.539 64.539 64.237 0.302 RESID 40 (S): H 7.753 7.753 7.530 0.223 RESID 41 (G): N 109.451 109.451 115.017 -5.566 RESID 41 (G): C 179.855 179.855 172.698 7.157 RESID 41 (G): CA 44.884 44.884 45.072 -0.188 RESID 41 (G): H 8.714 8.714 8.531 0.183 RESID 42 (C): N 112.295 112.295 119.844 -7.549 RESID 42 (C): HA 4.934 4.934 5.482 -0.548 RESID 42 (C): C 178.663 178.663 173.120 5.543 RESID 42 (C): CA 56.877 56.877 58.178 -1.301 RESID 42 (C): CB 31.679 31.679 32.185 -0.506 RESID 42 (C): H 7.794 7.794 8.413 -0.619 RESID 43 (F): N 118.841 118.841 122.003 -3.162 RESID 43 (F): HA 5.124 5.124 4.859 0.265 RESID 43 (F): C 178.045 178.045 173.158 4.887 RESID 43 (F): CA 56.490 56.490 57.194 -0.704 RESID 43 (F): CB 44.957 44.957 43.953 1.004 RESID 43 (F): H 8.509 8.509 9.024 -0.515 RESID 44 (M): N 119.494 119.494 127.310 -7.816 RESID 44 (M): HA 5.442 5.442 5.004 0.438 RESID 44 (M): C 174.336 174.336 174.153 0.183 RESID 44 (M): CA 52.992 52.992 53.240 -0.248 RESID 44 (M): CB 33.835 33.835 34.339 -0.504 RESID 44 (M): H 9.110 9.110 8.405 0.705 RESID 45 (V): N 117.666 117.666 124.348 -6.682 RESID 45 (V): HA 5.387 5.387 4.968 0.419 RESID 45 (V): C 177.844 177.844 173.826 4.018 RESID 45 (V): CA 59.633 59.633 59.666 -0.033 RESID 45 (V): CB 34.280 34.280 33.646 0.634 RESID 45 (V): H 9.345 9.345 8.894 0.451 RESID 46 (Y): N 117.876 117.876 124.530 -6.654 RESID 46 (Y): HA 6.005 6.005 5.250 0.755 RESID 46 (Y): C 173.152 173.152 175.622 -2.470 RESID 46 (Y): CA 56.683 56.683 57.303 -0.620 RESID 46 (Y): CB 41.025 41.025 41.996 -0.971 RESID 46 (Y): H 8.145 8.145 9.471 -1.326 RESID 47 (D): N 119.783 119.783 122.658 -2.875 RESID 47 (D): HA 4.885 4.885 4.687 0.198 RESID 47 (D): C 176.040 176.040 176.135 -0.095 RESID 47 (D): CA 53.826 53.826 55.124 -1.298 RESID 47 (D): CB 41.067 41.067 41.762 -0.695 RESID 47 (D): H 8.690 8.690 8.706 -0.016 RESID 48 (R): N 116.008 116.008 118.229 -2.221 RESID 48 (R): HA 4.738 4.738 4.627 0.111 RESID 48 (R): C 175.495 175.495 175.521 -0.026 RESID 48 (R): CA 54.345 54.345 54.375 -0.030 RESID 48 (R): CB 34.662 34.662 33.204 1.458 RESID 48 (R): H 7.627 7.627 8.166 -0.539 RESID 49 (T): N 110.526 110.526 114.620 -4.094 RESID 49 (T): HA 3.790 3.790 4.168 -0.378 RESID 49 (T): C 176.951 176.951 174.405 2.546 RESID 49 (T): CA 62.112 62.112 63.030 -0.918 RESID 49 (T): CB 70.189 70.189 69.167 1.022 RESID 49 (T): H 8.173 8.173 8.448 -0.275 RESID 50 (N): N 112.515 112.515 118.938 -6.423 RESID 50 (N): HA 3.249 3.249 3.475 -0.226 RESID 50 (N): C 178.172 178.172 173.754 4.418 RESID 50 (N): CA 54.377 54.377 53.661 0.716 RESID 50 (N): CB 36.907 36.907 36.416 0.491 RESID 50 (N): H 9.654 9.654 8.750 0.904 RESID 51 (F): N 110.557 110.557 109.472 1.085 RESID 51 (F): HA 2.650 2.650 2.705 -0.055 RESID 51 (F): C 176.292 176.292 173.681 2.611 RESID 51 (F): CA 55.668 55.668 58.308 -2.640 RESID 51 (F): CB 35.932 35.932 35.124 0.808 RESID 51 (F): H 7.568 7.568 7.598 -0.030 RESID 52 (M): N 117.547 117.547 117.311 0.236 RESID 52 (M): HA 4.859 4.859 4.964 -0.105 RESID 52 (M): C 177.399 177.399 174.810 2.589 RESID 52 (M): CA 53.946 53.946 54.693 -0.747 RESID 52 (M): CB 35.335 35.335 37.287 -1.952 RESID 52 (M): H 6.355 6.355 7.498 -1.143 RESID 53 (G): N 103.445 103.445 106.826 -3.381 RESID 53 (G): C 175.327 175.327 174.273 1.054 RESID 53 (G): CA 44.583 44.583 44.617 -0.034 RESID 53 (G): H 8.256 8.256 8.695 -0.439 RESID 54 (R): N 124.195 124.195 122.849 1.346 RESID 54 (R): HA 4.162 4.162 3.938 0.224 RESID 54 (R): C 177.235 177.235 175.691 1.544 RESID 54 (R): CA 57.200 57.200 57.097 0.103 RESID 54 (R): CB 31.215 31.215 30.070 1.145 RESID 54 (R): H 9.034 9.034 8.571 0.463 RESID 55 (Q): N 118.867 118.867 122.531 -3.664 RESID 55 (Q): HA 5.019 5.019 4.623 0.396 RESID 55 (Q): C 176.166 176.166 174.418 1.748 RESID 55 (Q): CA 53.114 53.114 54.318 -1.204 RESID 55 (Q): CB 31.471 31.471 30.525 0.946 RESID 55 (Q): H 7.657 7.657 8.210 -0.553 RESID 56 (Y): N 117.323 117.323 120.635 -3.312 RESID 56 (Y): HA 4.450 4.450 4.696 -0.246 RESID 56 (Y): C 177.276 177.276 174.203 3.073 RESID 56 (Y): CA 57.213 57.213 57.034 0.179 RESID 56 (Y): CB 41.560 41.560 42.281 -0.720 RESID 56 (Y): H 8.704 8.704 8.783 -0.079 RESID 57 (F): N 125.557 125.557 120.972 4.585 RESID 57 (F): HA 5.217 5.217 5.195 0.022 RESID 57 (F): C 176.412 176.412 174.429 1.983 RESID 57 (F): CA 58.371 58.371 56.004 2.367 RESID 57 (F): CB 40.989 40.989 39.788 1.201 RESID 57 (F): H 8.600 8.600 8.721 -0.121 RESID 58 (L): N 129.141 129.141 126.084 3.057 RESID 58 (L): HA 4.355 4.355 4.568 -0.213 RESID 58 (L): C 177.356 177.356 176.395 0.961 RESID 58 (L): CA 53.850 53.850 53.578 0.272 RESID 58 (L): CB 44.886 44.886 43.255 1.631 RESID 58 (L): H 8.969 8.969 8.825 0.144 RESID 59 (R): N 118.569 118.569 123.128 -4.559 RESID 59 (R): HA 4.563 4.563 4.806 -0.243 RESID 59 (R): C 175.341 175.341 175.778 -0.437 RESID 59 (R): CA 53.734 53.734 54.290 -0.556 RESID 59 (R): CB 32.396 32.396 32.254 0.142 RESID 59 (R): H 7.107 7.107 8.351 -1.244 RESID 60 (R): N 121.635 121.635 123.032 -1.397 RESID 60 (R): HA 3.965 3.965 3.955 0.010 RESID 60 (R): C 175.525 175.525 175.502 0.023 RESID 60 (R): CA 57.954 57.954 57.756 0.198 RESID 60 (R): CB 30.890 30.890 29.602 1.288 RESID 60 (R): H 8.258 8.258 8.118 0.140 RESID 61 (G): N 112.955 112.955 114.113 -1.158 RESID 61 (G): C 180.518 180.518 171.714 8.804 RESID 61 (G): CA 44.678 44.678 44.819 -0.141 RESID 61 (G): H 8.706 8.706 8.083 0.623 RESID 62 (E): N 117.563 117.563 120.164 -2.601 RESID 62 (E): HA 4.549 4.549 4.605 -0.056 RESID 62 (E): C 176.249 176.249 175.348 0.901 RESID 62 (E): CA 55.813 55.813 55.418 0.395 RESID 62 (E): CB 32.844 32.844 31.470 1.374 RESID 62 (E): H 8.161 8.161 8.435 -0.274 RESID 63 (Y): N 119.057 119.057 126.479 -7.422 RESID 63 (Y): HA 5.176 5.176 4.921 0.255 RESID 63 (Y): CA 55.273 55.273 56.403 -1.130 RESID 63 (Y): CB 38.048 38.048 38.831 -0.783 RESID 63 (Y): H 8.827 8.827 8.805 0.022 RESID 64 (P): HA 3.684 3.684 4.155 -0.471 RESID 64 (P): CA 64.970 64.970 64.411 0.559 RESID 64 (P): CB 32.135 32.135 32.268 -0.133 RESID 65 (D): N 118.810 118.810 116.262 2.548 RESID 65 (D): HA 5.047 5.047 5.307 -0.260 RESID 65 (D): C 174.175 174.175 174.652 -0.477 RESID 65 (D): CA 53.574 53.574 53.855 -0.280 RESID 65 (D): CB 39.805 39.805 43.440 -3.635 RESID 65 (D): H 8.600 8.600 7.911 0.689 RESID 66 (Y): N 119.662 119.662 118.903 0.759 RESID 66 (Y): HA 4.401 4.401 5.053 -0.652 RESID 66 (Y): C 175.431 175.431 174.022 1.409 RESID 66 (Y): CA 60.973 60.973 57.156 3.817 RESID 66 (Y): CB 38.024 38.024 39.502 -1.478 RESID 66 (Y): H 6.530 6.530 7.976 -1.446 RESID 67 (M): N 121.502 121.502 118.554 2.948 RESID 67 (M): HA 3.626 3.626 4.337 -0.711 RESID 67 (M): C 172.742 172.742 177.369 -4.627 RESID 67 (M): CA 59.998 59.998 56.964 3.034 RESID 67 (M): CB 32.064 32.064 33.424 -1.360 RESID 67 (M): H 8.299 8.299 7.987 0.312 RESID 68 (R): N 116.824 116.824 118.312 -1.488 RESID 68 (R): HA 4.155 4.155 4.292 -0.137 RESID 68 (R): C 171.982 171.982 177.253 -5.271 RESID 68 (R): CA 58.600 58.600 58.492 0.108 RESID 68 (R): CB 31.056 31.056 30.463 0.593 RESID 68 (R): H 6.919 6.919 8.084 -1.165 RESID 69 (T): N 111.292 111.292 108.565 2.727 RESID 69 (T): HA 4.101 4.101 4.197 -0.096 RESID 69 (T): C 174.584 174.584 174.759 -0.175 RESID 69 (T): CA 65.512 65.512 63.872 1.640 RESID 69 (T): CB 68.821 68.821 68.883 -0.062 RESID 69 (T): H 8.020 8.020 8.111 -0.091 RESID 70 (M): N 117.481 117.481 119.142 -1.661 RESID 70 (M): HA 4.496 4.496 4.537 -0.041 RESID 70 (M): C 175.015 175.015 176.455 -1.440 RESID 70 (M): CA 56.029 56.029 55.001 1.028 RESID 70 (M): CB 33.013 33.013 33.411 -0.398 RESID 70 (M): H 8.315 8.315 7.335 0.980 RESID 71 (G): N 108.537 108.537 109.892 -1.355 RESID 71 (G): C 176.534 176.534 173.782 2.752 RESID 71 (G): CA 47.209 47.209 45.301 1.908 RESID 71 (G): H 7.352 7.352 7.836 -0.484 RESID 72 (M): N 118.363 118.363 118.540 -0.177 RESID 72 (M): HA 4.375 4.375 4.702 -0.327 RESID 72 (M): C 176.034 176.034 175.635 0.399 RESID 72 (M): CA 55.884 55.884 54.475 1.409 RESID 72 (M): CB 35.756 35.756 35.419 0.337 RESID 72 (M): H 7.888 7.888 7.477 0.411 RESID 73 (N): N 119.052 119.052 123.677 -4.625 RESID 73 (N): HA 4.721 4.721 4.782 -0.061 RESID 73 (N): C 177.307 177.307 174.176 3.131 RESID 73 (N): CA 53.866 53.866 52.819 1.046 RESID 73 (N): CB 39.872 39.872 37.974 1.897 RESID 73 (N): H 8.956 8.956 8.898 0.058 RESID 74 (D): N 118.536 118.536 116.838 1.698 RESID 74 (D): HA 4.876 4.876 4.659 0.217 RESID 74 (D): C 177.595 177.595 174.315 3.280 RESID 74 (D): CA 52.546 52.546 53.280 -0.734 RESID 74 (D): CB 44.043 44.043 41.301 2.742 RESID 74 (D): H 7.831 7.831 7.703 0.128 RESID 75 (C): N 116.378 116.378 116.867 -0.489 RESID 75 (C): HA 4.661 4.661 5.139 -0.478 RESID 75 (C): C 177.301 177.301 175.600 1.701 RESID 75 (C): CA 58.072 58.072 56.784 1.288 RESID 75 (C): CB 29.613 29.613 30.797 -1.184 RESID 75 (C): H 8.527 8.527 8.483 0.044 RESID 76 (V): N 116.516 116.516 119.015 -2.499 RESID 76 (V): HA 3.910 3.910 4.129 -0.219 RESID 76 (V): C 175.906 175.906 175.819 0.087 RESID 76 (V): CA 63.823 63.823 64.447 -0.624 RESID 76 (V): CB 32.705 32.705 32.452 0.253 RESID 76 (V): H 7.296 7.296 8.378 -1.082 RESID 77 (R): N 120.435 120.435 123.078 -2.643 RESID 77 (R): HA 4.380 4.380 4.481 -0.101 RESID 77 (R): C 175.519 175.519 176.254 -0.735 RESID 77 (R): CA 55.408 55.408 56.386 -0.978 RESID 77 (R): CB 34.212 34.212 32.011 2.201 RESID 77 (R): H 8.923 8.923 8.844 0.079 RESID 78 (S): N 110.315 110.315 113.281 -2.966 RESID 78 (S): HA 4.533 4.533 5.385 -0.852 RESID 78 (S): C 177.603 177.603 172.372 5.231 RESID 78 (S): CA 59.512 59.512 57.722 1.790 RESID 78 (S): CB 65.883 65.883 67.100 -1.217 RESID 78 (S): H 8.100 8.100 8.051 0.049 RESID 79 (C): N 112.901 112.901 117.008 -4.107 RESID 79 (C): HA 6.317 6.317 5.571 0.746 RESID 79 (C): C 179.601 179.601 172.283 7.318 RESID 79 (C): CA 56.479 56.479 57.075 -0.596 RESID 79 (C): CB 32.350 32.350 32.012 0.338 RESID 79 (C): H 9.438 9.438 9.280 0.158 RESID 80 (R): N 122.877 122.877 120.729 2.148 RESID 80 (R): HA 5.027 5.027 4.847 0.180 RESID 80 (R): C 176.888 176.888 174.015 2.873 RESID 80 (R): CA 54.686 54.686 54.582 0.104 RESID 80 (R): CB 34.686 34.686 34.700 -0.014 RESID 80 (R): H 10.005 10.005 9.103 0.902 RESID 81 (M): N 125.699 125.699 121.245 4.454 RESID 81 (M): HA 3.494 3.494 4.598 -1.104 RESID 81 (M): C 176.369 176.369 174.894 1.475 RESID 81 (M): CA 55.587 55.587 55.460 0.127 RESID 81 (M): CB 34.241 34.241 34.207 0.034 RESID 81 (M): H 9.198 9.198 8.551 0.647 RESID 82 (I): N 131.119 131.119 124.058 7.061 RESID 82 (I): HA 4.034 4.034 4.329 -0.295 RESID 82 (I): CA 58.850 58.850 58.937 -0.087 RESID 82 (I): CB 38.193 38.193 37.288 0.905 RESID 82 (I): H 7.744 7.744 8.383 -0.639 RESID 83 (P): HA 4.201 4.201 4.384 -0.183 RESID 83 (P): C 176.434 176.434 176.858 -0.424 RESID 83 (P): CA 62.426 62.426 63.129 -0.703 RESID 83 (P): CB 32.394 32.394 32.508 -0.114 RESID 84 (L): N 120.509 120.509 121.488 -0.979 RESID 84 (L): HA 4.240 4.240 4.384 -0.144 RESID 84 (L): C 174.899 174.899 175.658 -0.759 RESID 84 (L): CA 54.527 54.527 54.253 0.274 RESID 84 (L): CB 41.560 41.560 40.026 1.534 RESID 84 (L): H 7.873 7.873 8.371 -0.498 RESID 85 (H): N 125.245 125.245 120.490 4.755 RESID 85 (H): HA 4.584 4.584 4.684 -0.100 RESID 85 (H): CA 56.167 56.167 54.935 1.232 RESID 85 (H): CB 32.644 32.644 32.098 0.546 RESID 85 (H): H 8.600 8.600 7.374 1.226 RESID 86 (H): HA 4.761 4.761 4.616 0.145 RESID 86 (H): C 177.250 177.250 174.259 2.991 RESID 86 (H): CA 54.709 54.709 54.760 -0.051 RESID 86 (H): CB 29.670 29.670 30.472 -0.802 RESID 86 (H): H 8.500 8.500 8.226 0.274 RESID 87 (G): N 107.909 107.909 109.993 -2.084 RESID 87 (G): C 178.627 178.627 174.020 4.607 RESID 87 (G): CA 44.861 44.861 44.837 0.024 RESID 87 (G): H 6.662 6.662 7.996 -1.334 RESID 88 (S): N 116.742 116.742 116.149 0.593 RESID 88 (S): HA 4.528 4.528 4.761 -0.233 RESID 88 (S): C 178.527 178.527 173.005 5.522 RESID 88 (S): CA 58.279 58.279 57.973 0.306 RESID 88 (S): CB 64.360 64.360 66.185 -1.825 RESID 88 (S): H 8.235 8.235 8.225 0.010 RESID 89 (F): N 119.985 119.985 120.882 -0.897 RESID 89 (F): HA 4.568 4.568 5.147 -0.579 RESID 89 (F): C 176.551 176.551 175.540 1.011 RESID 89 (F): CA 56.735 56.735 57.468 -0.733 RESID 89 (F): CB 41.321 41.321 41.628 -0.307 RESID 89 (F): H 8.478 8.478 8.743 -0.265 RESID 90 (K): N 122.179 122.179 127.084 -4.905 RESID 90 (K): HA 5.156 5.156 4.849 0.307 RESID 90 (K): C 177.501 177.501 173.748 3.753 RESID 90 (K): CA 57.812 57.812 56.666 1.146 RESID 90 (K): CB 35.701 35.701 36.430 -0.729 RESID 90 (K): H 9.130 9.130 8.910 0.220 RESID 91 (M): N 127.037 127.037 126.233 0.804 RESID 91 (M): HA 4.835 4.835 4.830 0.005 RESID 91 (M): C 179.276 179.276 173.689 5.587 RESID 91 (M): CA 54.527 54.527 53.857 0.670 RESID 91 (M): CB 36.920 36.920 36.469 0.451 RESID 91 (M): H 9.202 9.202 8.891 0.311 RESID 92 (R): N 121.520 121.520 127.383 -5.863 RESID 92 (R): HA 4.868 4.868 4.623 0.245 RESID 92 (R): C 177.432 177.432 174.273 3.159 RESID 92 (R): CA 54.998 54.998 55.105 -0.107 RESID 92 (R): CB 34.485 34.485 32.347 2.138 RESID 92 (R): H 8.776 8.776 9.060 -0.284 RESID 93 (L): N 124.749 124.749 127.070 -2.321 RESID 93 (L): HA 4.275 4.275 4.455 -0.180 RESID 93 (L): C 176.662 176.662 174.843 1.819 RESID 93 (L): CA 53.696 53.696 53.865 -0.169 RESID 93 (L): CB 44.890 44.890 44.685 0.205 RESID 93 (L): H 8.841 8.841 8.892 -0.051 RESID 94 (Y): N 116.673 116.673 120.304 -3.631 RESID 94 (Y): HA 5.424 5.424 4.997 0.427 RESID 94 (Y): C 175.232 175.232 175.559 -0.327 RESID 94 (Y): CA 57.061 57.061 56.959 0.102 RESID 94 (Y): CB 40.363 40.363 41.696 -1.333 RESID 94 (Y): H 8.161 8.161 8.780 -0.619 RESID 95 (E): N 121.556 121.556 123.500 -1.944 RESID 95 (E): HA 4.034 4.034 4.111 -0.077 RESID 95 (E): C 174.587 174.587 176.167 -1.580 RESID 95 (E): CA 58.960 58.960 58.285 0.675 RESID 95 (E): CB 33.524 33.524 30.127 3.397 RESID 95 (E): H 8.537 8.537 8.483 0.054 RESID 96 (H): N 113.214 113.214 116.957 -3.743 RESID 96 (H): HA 5.306 5.306 5.031 0.275 RESID 96 (H): C 175.830 175.830 174.769 1.061 RESID 96 (H): CA 53.146 53.146 53.456 -0.310 RESID 96 (H): CB 33.364 33.364 32.452 0.912 RESID 96 (H): H 8.154 8.154 7.784 0.370 RESID 97 (S): N 115.997 115.997 115.494 0.503 RESID 97 (S): HA 4.196 4.196 4.680 -0.484 RESID 97 (S): C 177.588 177.588 175.430 2.158 RESID 97 (S): CA 59.180 59.180 59.842 -0.662 RESID 97 (S): CB 63.740 63.740 63.645 0.095 RESID 97 (S): H 8.728 8.728 8.684 0.044 RESID 98 (D): N 116.560 116.560 120.805 -4.245 RESID 98 (D): HA 3.965 3.965 4.254 -0.289 RESID 98 (D): C 176.991 176.991 175.818 1.173 RESID 98 (D): CA 56.873 56.873 56.827 0.047 RESID 98 (D): CB 39.514 39.514 39.422 0.092 RESID 98 (D): H 9.714 9.714 8.740 0.974 RESID 99 (M): N 112.109 112.109 119.834 -7.725 RESID 99 (M): HA 2.689 2.689 4.047 -1.358 RESID 99 (M): C 176.133 176.133 174.879 1.254 RESID 99 (M): CA 56.596 56.596 54.077 2.519 RESID 99 (M): CB 27.203 27.203 32.689 -5.486 RESID 99 (M): H 8.425 8.425 7.911 0.514 RESID 100 (G): N 104.572 104.572 108.271 -3.699 RESID 100 (G): C 177.855 177.855 174.299 3.556 RESID 100 (G): CA 44.345 44.345 44.071 0.274 RESID 100 (G): H 6.670 6.670 7.574 -0.904 RESID 101 (G): N 105.792 105.792 107.494 -1.702 RESID 101 (G): C 177.525 177.525 173.780 3.745 RESID 101 (G): CA 45.106 45.106 44.224 0.882 RESID 101 (G): H 8.446 8.446 8.090 0.356 RESID 102 (R): N 121.688 121.688 121.704 -0.016 RESID 102 (R): HA 3.998 3.998 4.367 -0.369 RESID 102 (R): C 177.803 177.803 176.216 1.587 RESID 102 (R): CA 58.368 58.368 55.373 2.994 RESID 102 (R): CB 31.684 31.684 31.269 0.415 RESID 102 (R): H 8.785 8.785 8.161 0.624 RESID 103 (M): N 122.371 122.371 122.294 0.077 RESID 103 (M): HA 4.754 4.754 4.842 -0.088 RESID 103 (M): C 175.490 175.490 175.206 0.284 RESID 103 (M): CA 53.993 53.993 54.241 -0.248 RESID 103 (M): CB 34.860 34.860 32.716 2.144 RESID 103 (M): H 7.905 7.905 8.357 -0.452 RESID 104 (M): N 127.629 127.629 123.405 4.224 RESID 104 (M): HA 4.318 4.318 4.553 -0.235 RESID 104 (M): C 177.870 177.870 175.053 2.817 RESID 104 (M): CA 54.080 54.080 54.030 0.050 RESID 104 (M): CB 35.315 35.315 33.935 1.380 RESID 104 (M): H 8.796 8.796 8.126 0.670 RESID 105 (E): N 123.753 123.753 121.791 1.962 RESID 105 (E): HA 4.846 4.846 4.944 -0.098 RESID 105 (E): C 176.871 176.871 175.643 1.228 RESID 105 (E): CA 55.688 55.688 55.537 0.151 RESID 105 (E): CB 33.515 33.515 31.577 1.938 RESID 105 (E): H 8.467 8.467 8.459 0.008 RESID 106 (L): N 125.076 125.076 125.399 -0.323 RESID 106 (L): HA 4.888 4.888 4.893 -0.005 RESID 106 (L): C 175.666 175.666 175.287 0.379 RESID 106 (L): CA 54.900 54.900 54.982 -0.082 RESID 106 (L): CB 46.797 46.797 45.216 1.581 RESID 106 (L): H 8.933 8.933 8.925 0.008 RESID 107 (M): N 120.889 120.889 124.194 -3.305 RESID 107 (M): HA 5.152 5.152 4.796 0.356 RESID 107 (M): C 177.873 177.873 175.007 2.866 RESID 107 (M): CA 55.430 55.430 56.329 -0.899 RESID 107 (M): CB 35.107 35.107 34.132 0.975 RESID 107 (M): H 9.099 9.099 8.824 0.275 RESID 108 (D): N 120.261 120.261 118.636 1.625 RESID 108 (D): HA 4.449 4.449 4.762 -0.313 RESID 108 (D): C 178.998 178.998 175.000 3.998 RESID 108 (D): CA 51.953 51.953 51.899 0.054 RESID 108 (D): CB 43.335 43.335 42.089 1.246 RESID 108 (D): H 7.874 7.874 7.908 -0.034 RESID 109 (D): N 115.191 115.191 117.511 -2.320 RESID 109 (D): HA 4.838 4.838 4.714 0.124 RESID 109 (D): C 174.768 174.768 175.593 -0.825 RESID 109 (D): CA 55.106 55.106 53.119 1.987 RESID 109 (D): CB 41.058 41.058 41.840 -0.782 RESID 109 (D): H 8.065 8.065 8.309 -0.244 RESID 110 (C): N 120.716 120.716 121.997 -1.281 RESID 110 (C): HA 5.139 5.139 4.891 0.248 RESID 110 (C): CA 55.817 55.817 55.628 0.189 RESID 110 (C): CB 29.730 29.730 29.314 0.416 RESID 110 (C): H 9.583 9.583 8.525 1.058 RESID 111 (P): HA 3.971 3.971 3.913 0.058 RESID 111 (P): CA 64.144 64.144 64.415 -0.271 RESID 111 (P): CB 31.909 31.909 32.002 -0.093 RESID 112 (N): N 116.300 116.300 115.298 1.002 RESID 112 (N): HA 4.775 4.775 4.804 -0.029 RESID 112 (N): C 175.948 175.948 175.643 0.305 RESID 112 (N): CA 54.121 54.121 52.159 1.962 RESID 112 (N): CB 38.709 38.709 38.852 -0.144 RESID 112 (N): H 7.385 7.385 7.742 -0.357 RESID 113 (L): N 129.895 129.895 124.181 5.714 RESID 113 (L): HA 4.157 4.157 4.034 0.123 RESID 113 (L): C 173.709 173.709 178.178 -4.469 RESID 113 (L): CA 58.889 58.889 57.481 1.408 RESID 113 (L): CB 42.451 42.451 42.443 0.008 RESID 113 (L): H 8.154 8.154 8.512 -0.358 RESID 114 (M): N 120.939 120.939 117.119 3.820 RESID 114 (M): HA 4.204 4.204 4.065 0.139 RESID 114 (M): C 171.942 171.942 177.915 -5.973 RESID 114 (M): CA 58.354 58.354 59.442 -1.088 RESID 114 (M): CB 31.118 31.118 31.941 -0.823 RESID 114 (M): H 8.421 8.421 8.178 0.243 RESID 115 (D): N 119.204 119.204 117.809 1.395 RESID 115 (D): HA 4.273 4.273 4.566 -0.293 RESID 115 (D): C 174.228 174.228 177.633 -3.405 RESID 115 (D): CA 56.737 56.737 55.952 0.785 RESID 115 (D): CB 40.621 40.621 40.382 0.239 RESID 115 (D): H 7.695 7.695 7.730 -0.035 RESID 116 (R): N 116.937 116.937 118.940 -2.003 RESID 116 (R): HA 4.058 4.058 4.013 0.045 RESID 116 (R): C 174.084 174.084 177.477 -3.393 RESID 116 (R): CA 57.839 57.839 58.136 -0.297 RESID 116 (R): CB 32.099 32.099 30.298 1.801 RESID 116 (R): H 7.118 7.118 7.298 -0.180 RESID 117 (F): N 113.914 113.914 114.149 -0.235 RESID 117 (F): HA 5.125 5.125 4.793 0.332 RESID 117 (F): C 175.681 175.681 174.443 1.238 RESID 117 (F): CA 57.040 57.040 57.093 -0.053 RESID 117 (F): CB 41.881 41.881 39.274 2.607 RESID 117 (F): H 8.641 8.641 7.609 1.032 RESID 118 (N): N 117.137 117.137 115.192 1.945 RESID 118 (N): HA 4.846 4.846 4.577 0.269 RESID 118 (N): C 177.553 177.553 174.514 3.039 RESID 118 (N): CA 55.038 55.038 53.871 1.167 RESID 118 (N): CB 38.049 38.049 36.825 1.224 RESID 118 (N): H 8.478 8.478 7.951 0.527 RESID 119 (M): N 114.316 114.316 114.959 -0.643 RESID 119 (M): HA 4.386 4.386 4.661 -0.275 RESID 119 (M): C 178.321 178.321 174.116 4.205 RESID 119 (M): CA 55.950 55.950 54.398 1.552 RESID 119 (M): CB 37.233 37.233 35.594 1.639 RESID 119 (M): H 7.286 7.286 7.651 -0.365 RESID 120 (S): N 111.310 111.310 113.811 -2.501 RESID 120 (S): HA 4.682 4.682 4.954 -0.272 RESID 120 (S): C 179.047 179.047 172.947 6.100 RESID 120 (S): CA 57.435 57.435 57.879 -0.444 RESID 120 (S): CB 65.594 65.594 64.861 0.733 RESID 120 (S): H 8.361 8.361 8.435 -0.074 RESID 121 (D): N 120.422 120.422 119.977 0.445 RESID 121 (D): HA 5.082 5.082 5.418 -0.336 RESID 121 (D): C 177.532 177.532 174.793 2.739 RESID 121 (D): CA 53.630 53.630 52.406 1.224 RESID 121 (D): CB 43.513 43.513 40.953 2.560 RESID 121 (D): H 6.829 6.829 7.385 -0.556 RESID 122 (F): N 120.611 120.611 120.570 0.041 RESID 122 (F): HA 4.695 4.695 4.500 0.195 RESID 122 (F): C 177.316 177.316 175.045 2.271 RESID 122 (F): CA 57.660 57.660 55.716 1.944 RESID 122 (F): CB 40.871 40.871 40.726 0.145 RESID 122 (F): H 8.376 8.376 8.173 0.203 RESID 123 (H): N 116.193 116.193 119.194 -3.001 RESID 123 (H): HA 4.765 4.765 4.977 -0.212 RESID 123 (H): C 176.431 176.431 175.192 1.239 RESID 123 (H): CA 57.604 57.604 55.913 1.691 RESID 123 (H): CB 33.280 33.280 31.145 2.135 RESID 123 (H): H 7.577 7.577 8.268 -0.691 RESID 124 (S): N 107.332 107.332 112.617 -5.285 RESID 124 (S): HA 4.698 4.698 5.339 -0.641 RESID 124 (S): C 178.179 178.179 172.900 5.279 RESID 124 (S): CA 59.556 59.556 57.186 2.370 RESID 124 (S): CB 65.667 65.667 66.506 -0.839 RESID 124 (S): H 8.256 8.256 8.394 -0.138 RESID 125 (C): N 113.874 113.874 119.641 -5.767 RESID 125 (C): HA 5.551 5.551 5.451 0.100 RESID 125 (C): C 179.655 179.655 172.915 6.740 RESID 125 (C): CA 57.871 57.871 58.377 -0.506 RESID 125 (C): CB 30.586 30.586 31.518 -0.932 RESID 125 (C): H 9.561 9.561 8.863 0.698 RESID 126 (H): N 124.829 124.829 122.053 2.776 RESID 126 (H): HA 5.481 5.481 5.294 0.187 RESID 126 (H): C 176.575 176.575 172.555 4.020 RESID 126 (H): CA 53.307 53.307 55.398 -2.091 RESID 126 (H): CB 35.123 35.123 33.747 1.376 RESID 126 (H): H 9.858 9.858 9.049 0.809 RESID 127 (V): N 128.620 128.620 125.086 3.534 RESID 127 (V): HA 3.874 3.874 4.140 -0.266 RESID 127 (V): C 176.660 176.660 174.416 2.244 RESID 127 (V): CA 63.485 63.485 60.928 2.557 RESID 127 (V): CB 30.999 30.999 33.693 -2.693 RESID 127 (V): H 9.408 9.408 8.151 1.257 RESID 128 (M): N 129.466 129.466 125.925 3.541 RESID 128 (M): HA 3.930 3.930 4.339 -0.409 RESID 128 (M): C 176.093 176.093 175.465 0.628 RESID 128 (M): CA 58.109 58.109 57.607 0.502 RESID 128 (M): CB 34.019 34.019 33.374 0.645 RESID 128 (M): H 7.906 7.906 8.610 -0.704 RESID 129 (D): N 116.435 116.435 114.788 1.647 RESID 129 (D): HA 4.832 4.832 4.603 0.229 RESID 129 (D): C 174.959 174.959 175.209 -0.250 RESID 129 (D): CA 54.180 54.180 54.352 -0.172 RESID 129 (D): CB 45.131 45.131 42.505 2.626 RESID 129 (D): H 8.349 8.349 7.533 0.816 RESID 130 (G): N 113.062 113.062 108.109 4.953 RESID 130 (G): C 183.642 183.642 172.250 11.392 RESID 130 (G): CA 44.472 44.472 44.784 -0.312 RESID 130 (G): H 8.479 8.479 8.254 0.225 RESID 131 (H): N 114.389 114.389 119.897 -5.508 RESID 131 (H): HA 5.002 5.002 5.139 -0.137 RESID 131 (H): C 176.470 176.470 173.609 2.861 RESID 131 (H): CA 56.318 56.318 55.399 0.919 RESID 131 (H): CB 34.035 34.035 32.452 1.583 RESID 131 (H): H 6.228 6.228 7.955 -1.727 RESID 132 (W): N 122.333 122.333 122.482 -0.149 RESID 132 (W): HA 5.135 5.135 5.240 -0.105 RESID 132 (W): C 177.557 177.557 174.974 2.583 RESID 132 (W): CA 56.896 56.896 56.158 0.738 RESID 132 (W): CB 33.795 33.795 32.475 1.320 RESID 132 (W): H 8.838 8.838 9.338 -0.500 RESID 133 (L): N 121.883 121.883 123.509 -1.626 RESID 133 (L): HA 5.122 5.122 5.173 -0.051 RESID 133 (L): C 176.457 176.457 176.003 0.454 RESID 133 (L): CA 53.536 53.536 54.280 -0.744 RESID 133 (L): CB 46.570 46.570 43.410 3.160 RESID 133 (L): H 9.403 9.403 9.287 0.116 RESID 134 (V): N 123.013 123.013 122.295 0.718 RESID 134 (V): HA 4.559 4.559 4.556 0.003 RESID 134 (V): C 177.780 177.780 174.856 2.924 RESID 134 (V): CA 60.949 60.949 61.005 -0.056 RESID 134 (V): CB 34.089 34.089 34.618 -0.529 RESID 134 (V): H 8.948 8.948 9.131 -0.183 RESID 135 (Y): N 122.405 122.405 125.376 -2.971 RESID 135 (Y): HA 5.540 5.540 4.814 0.726 RESID 135 (Y): C 172.456 172.456 176.079 -3.623 RESID 135 (Y): CA 55.997 55.997 56.825 -0.828 RESID 135 (Y): CB 39.745 39.745 40.205 -0.460 RESID 135 (Y): H 9.068 9.068 9.582 -0.514 RESID 136 (E): N 121.335 121.335 124.582 -3.247 RESID 136 (E): HA 4.103 4.103 4.364 -0.261 RESID 136 (E): C 176.022 176.022 176.793 -0.771 RESID 136 (E): CA 59.896 59.896 59.006 0.890 RESID 136 (E): CB 32.927 32.927 30.526 2.401 RESID 136 (E): H 9.360 9.360 8.461 0.899 RESID 137 (Q): N 111.530 111.530 116.186 -4.656 RESID 137 (Q): HA 4.967 4.967 4.806 0.161 RESID 137 (Q): CA 52.833 52.833 52.775 0.058 RESID 137 (Q): CB 29.142 29.142 30.900 -1.758 RESID 137 (Q): H 7.808 7.808 8.075 -0.267 RESID 138 (P): HA 4.142 4.142 4.230 -0.088 RESID 138 (P): C 176.607 176.607 177.056 -0.449 RESID 138 (P): CA 62.461 62.461 63.220 -0.759 RESID 138 (P): CB 33.193 33.193 32.633 0.560 RESID 139 (N): N 113.240 113.240 115.384 -2.144 RESID 139 (N): HA 3.356 3.356 3.979 -0.623 RESID 139 (N): C 177.996 177.996 173.988 4.008 RESID 139 (N): CA 54.247 54.247 54.176 0.071 RESID 139 (N): CB 36.635 36.635 36.831 -0.197 RESID 139 (N): H 9.683 9.683 8.170 1.513 RESID 140 (Y): N 113.289 113.289 109.730 3.559 RESID 140 (Y): HA 2.760 2.760 3.050 -0.290 RESID 140 (Y): C 176.488 176.488 175.165 1.323 RESID 140 (Y): CA 55.296 55.296 58.400 -3.104 RESID 140 (Y): CB 33.960 33.960 34.791 -0.831 RESID 140 (Y): H 8.000 8.000 7.627 0.373 RESID 141 (T): N 108.766 108.766 113.813 -5.047 RESID 141 (T): HA 4.697 4.697 4.879 -0.182 RESID 141 (T): C 178.578 178.578 173.611 4.967 RESID 141 (T): CA 60.128 60.128 60.980 -0.852 RESID 141 (T): CB 72.848 72.848 71.894 0.954 RESID 141 (T): H 6.280 6.280 7.871 -1.591 RESID 142 (G): N 106.121 106.121 108.874 -2.753 RESID 142 (G): C 177.117 177.117 173.172 3.945 RESID 142 (G): CA 44.167 44.167 44.683 -0.516 RESID 142 (G): H 8.285 8.285 8.393 -0.108 RESID 143 (R): N 120.212 120.212 121.796 -1.584 RESID 143 (R): HA 3.936 3.936 3.861 0.075 RESID 143 (R): C 177.580 177.580 176.059 1.521 RESID 143 (R): CA 58.120 58.120 56.966 1.154 RESID 143 (R): CB 31.156 31.156 29.806 1.350 RESID 143 (R): H 8.583 8.583 8.342 0.241 RESID 144 (Q): N 119.516 119.516 121.832 -2.316 RESID 144 (Q): HA 4.891 4.891 4.780 0.111 RESID 144 (Q): C 176.985 176.985 174.851 2.134 RESID 144 (Q): CA 53.322 53.322 54.819 -1.497 RESID 144 (Q): CB 32.645 32.645 30.008 2.638 RESID 144 (Q): H 7.552 7.552 7.906 -0.354 RESID 145 (F): N 114.745 114.745 119.031 -4.286 RESID 145 (F): HA 4.657 4.657 5.071 -0.414 RESID 145 (F): C 176.969 176.969 175.017 1.952 RESID 145 (F): CA 55.906 55.906 56.109 -0.203 RESID 145 (F): CB 42.267 42.267 42.378 -0.111 RESID 145 (F): H 8.696 8.696 8.863 -0.167 RESID 146 (Y): N 124.271 124.271 126.916 -2.645 RESID 146 (Y): HA 5.274 5.274 5.082 0.192 RESID 146 (Y): C 176.212 176.212 174.199 2.013 RESID 146 (Y): CA 55.740 55.740 56.098 -0.358 RESID 146 (Y): CB 38.234 38.234 38.382 -0.148 RESID 146 (Y): H 8.915 8.915 8.736 0.179 RESID 147 (L): N 103.207 103.207 130.050 -26.843 RESID 147 (L): HA 4.391 4.391 4.494 -0.103 RESID 147 (L): C 178.198 178.198 175.719 2.479 RESID 147 (L): CA 54.969 54.969 54.042 0.927 RESID 147 (L): CB 44.145 44.145 42.999 1.146 RESID 147 (L): H 9.229 9.229 9.286 -0.057 RESID 148 (R): N 120.815 120.815 122.172 -1.357 RESID 148 (R): HA 4.579 4.579 5.139 -0.560 RESID 148 (R): CA 52.994 52.994 52.681 0.313 RESID 148 (R): CB 29.256 29.256 29.564 -0.308 RESID 148 (R): H 6.955 6.955 9.421 -2.466 RESID 149 (P): HA 4.186 4.186 4.127 0.059 RESID 149 (P): C 175.154 175.154 177.595 -2.441 RESID 149 (P): CA 64.855 64.855 63.535 1.321 RESID 149 (P): CB 31.637 31.637 31.843 -0.206 RESID 150 (G): N 111.695 111.695 108.366 3.329 RESID 150 (G): C 179.740 179.740 172.067 7.673 RESID 150 (G): CA 44.613 44.613 44.365 0.248 RESID 150 (G): H 8.965 8.965 7.755 1.210 RESID 151 (E): N 118.822 118.822 120.091 -1.269 RESID 151 (E): HA 4.323 4.323 4.672 -0.349 RESID 151 (E): C 176.078 176.078 175.047 1.031 RESID 151 (E): CA 56.553 56.553 55.447 1.106 RESID 151 (E): CB 31.878 31.878 31.971 -0.093 RESID 151 (E): H 8.403 8.403 8.230 0.173 RESID 152 (Y): N 123.055 123.055 122.530 0.525 RESID 152 (Y): HA 4.740 4.740 5.135 -0.395 RESID 152 (Y): C 176.413 176.413 176.664 -0.251 RESID 152 (Y): CA 56.970 56.970 57.720 -0.750 RESID 152 (Y): CB 38.774 38.774 41.206 -2.432 RESID 152 (Y): H 8.859 8.859 9.313 -0.454 RESID 153 (R): N 124.271 124.271 118.332 5.939 RESID 153 (R): HA 4.016 4.016 4.834 -0.818 RESID 153 (R): C 176.727 176.727 175.598 1.129 RESID 153 (R): CA 60.204 60.204 55.791 4.413 RESID 153 (R): CB 30.340 30.340 32.510 -2.170 RESID 153 (R): H 8.882 8.882 8.648 0.234 RESID 154 (S): N 111.500 111.500 111.776 -0.276 RESID 154 (S): HA 5.194 5.194 4.576 0.618 RESID 154 (S): C 176.379 176.379 173.595 2.784 RESID 154 (S): CA 56.894 56.894 56.167 0.727 RESID 154 (S): CB 66.352 66.352 65.846 0.506 RESID 154 (S): H 8.070 8.070 7.236 0.834 RESID 155 (Y): N 119.386 119.386 120.755 -1.369 RESID 155 (Y): HA 1.163 1.163 3.071 -1.908 RESID 155 (Y): C 174.639 174.639 176.737 -2.098 RESID 155 (Y): CA 57.369 57.369 60.934 -3.565 RESID 155 (Y): CB 38.399 38.399 37.469 0.930 RESID 155 (Y): H 7.638 7.638 7.336 0.302 RESID 156 (N): N 119.038 119.038 112.699 6.339 RESID 156 (N): HA 4.120 4.120 4.370 -0.250 RESID 156 (N): C 172.889 172.889 175.428 -2.539 RESID 156 (N): CA 55.596 55.596 53.425 2.171 RESID 156 (N): CB 38.621 38.621 37.616 1.005 RESID 156 (N): H 6.819 6.819 7.705 -0.886 RESID 157 (D): N 118.338 118.338 120.667 -2.329 RESID 157 (D): HA 4.581 4.581 4.508 0.073 RESID 157 (D): C 173.908 173.908 176.724 -2.816 RESID 157 (D): CA 57.382 57.382 56.200 1.182 RESID 157 (D): CB 41.627 41.627 41.730 -0.103 RESID 157 (D): H 7.791 7.791 7.588 0.203 RESID 158 (W): N 114.610 114.610 119.080 -4.470 RESID 158 (W): HA 5.334 5.334 4.788 0.546 RESID 158 (W): C 175.711 175.711 176.496 -0.785 RESID 158 (W): CA 57.069 57.069 56.554 0.515 RESID 158 (W): CB 28.119 28.119 28.579 -0.460 RESID 158 (W): H 7.000 7.000 6.772 0.228 RESID 159 (G): N 108.647 108.647 108.134 0.513 RESID 159 (G): C 175.991 175.991 174.479 1.512 RESID 159 (G): CA 45.732 45.732 45.376 0.356 RESID 159 (G): H 7.588 7.588 7.772 -0.184 RESID 160 (G): N 107.348 107.348 106.148 1.200 RESID 160 (G): C 178.604 178.604 173.242 5.362 RESID 160 (G): CA 45.356 45.356 43.663 1.693 RESID 160 (G): H 7.326 7.326 7.892 -0.566 RESID 161 (V): N 118.047 118.047 116.443 1.604 RESID 161 (V): HA 4.252 4.252 4.252 0.000 RESID 161 (V): C 175.118 175.118 175.260 -0.142 RESID 161 (V): CA 63.303 63.303 63.319 -0.015 RESID 161 (V): CB 32.835 32.835 33.071 -0.236 RESID 161 (V): H 8.697 8.697 8.550 0.147 RESID 162 (T): N 111.630 111.630 110.896 0.734 RESID 162 (T): HA 3.659 3.659 4.477 -0.818 RESID 162 (T): C 179.191 179.191 174.294 4.897 RESID 162 (T): CA 59.431 59.431 60.731 -1.300 RESID 162 (T): CB 71.935 71.935 71.566 0.369 RESID 162 (T): H 7.864 7.864 7.840 0.024 RESID 163 (S): N 112.275 112.275 114.010 -1.735 RESID 163 (S): HA 4.018 4.018 4.927 -0.909 RESID 163 (S): C 178.307 178.307 174.701 3.606 RESID 163 (S): CA 57.968 57.968 58.021 -0.053 RESID 163 (S): CB 63.093 63.093 64.458 -1.365 RESID 163 (S): H 7.502 7.502 8.618 -1.116 RESID 164 (R): N 122.770 122.770 124.146 -1.376 RESID 164 (R): HA 4.425 4.425 4.421 0.004 RESID 164 (R): C 175.003 175.003 175.072 -0.069 RESID 164 (R): CA 57.137 57.137 56.629 0.508 RESID 164 (R): CB 30.453 30.453 28.476 1.977 RESID 164 (R): H 7.578 7.578 7.717 -0.139 RESID 165 (M): N 122.454 122.454 121.239 1.215 RESID 165 (M): HA 4.620 4.620 4.979 -0.359 RESID 165 (M): C 177.244 177.244 176.008 1.236 RESID 165 (M): CA 56.192 56.192 55.306 0.886 RESID 165 (M): CB 37.269 37.269 33.964 3.305 RESID 165 (M): H 8.480 8.480 8.792 -0.312 RESID 166 (G): N 107.987 107.987 110.470 -2.483 RESID 166 (G): C 177.648 177.648 173.342 4.306 RESID 166 (G): CA 45.692 45.692 44.784 0.908 RESID 166 (G): H 9.046 9.046 8.669 0.376 RESID 167 (S): N 113.024 113.024 115.987 -2.963 RESID 167 (S): HA 4.562 4.562 5.660 -1.098 RESID 167 (S): C 179.104 179.104 172.805 6.299 RESID 167 (S): CA 58.729 58.729 56.118 2.611 RESID 167 (S): CB 64.816 64.816 65.608 -0.792 RESID 167 (S): H 8.257 8.257 7.978 0.279 RESID 168 (I): N 118.927 118.927 122.454 -3.527 RESID 168 (I): HA 5.508 5.508 5.133 0.375 RESID 168 (I): C 177.783 177.783 174.116 3.667 RESID 168 (I): CA 61.161 61.161 60.981 0.180 RESID 168 (I): CB 44.210 44.210 43.188 1.022 RESID 168 (I): H 8.922 8.922 8.955 -0.033 RESID 169 (R): N 124.820 124.820 124.808 0.012 RESID 169 (R): HA 5.045 5.045 4.940 0.105 RESID 169 (R): C 177.350 177.350 174.007 3.343 RESID 169 (R): CA 54.185 54.185 54.454 -0.269 RESID 169 (R): CB 34.991 34.991 34.815 0.176 RESID 169 (R): H 9.757 9.757 9.352 0.405 RESID 170 (R): N 122.951 122.951 124.879 -1.928 RESID 170 (R): HA 3.265 3.265 4.007 -0.742 RESID 170 (R): C 174.373 174.373 175.262 -0.889 RESID 170 (R): CA 55.170 55.170 53.440 1.730 RESID 170 (R): CB 30.150 30.150 28.804 1.346 RESID 170 (R): H 8.552 8.552 8.521 0.031 RESID 171 (I): N 123.280 123.280 123.508 -0.228 RESID 171 (I): HA 3.802 3.802 3.649 0.153 RESID 171 (I): C 177.088 177.088 175.490 1.598 RESID 171 (I): CA 62.561 62.561 62.303 0.258 RESID 171 (I): CB 36.326 36.326 35.911 0.415 RESID 171 (I): H 8.424 8.424 8.228 0.196 RESID 172 (T): N 117.270 117.270 122.346 -5.076 RESID 172 (T): HA 4.558 4.558 4.182 0.376 RESID 172 (T): C 177.651 177.651 173.011 4.640 RESID 172 (T): CA 60.095 60.095 60.468 -0.373 RESID 172 (T): CB 70.040 70.040 68.405 1.635 RESID 172 (T): H 7.299 7.299 7.971 -0.672 RESID 173 (D): N 121.598 121.598 123.209 -1.611 RESID 173 (D): HA 4.445 4.445 4.455 -0.010 RESID 173 (D): C 177.041 177.041 175.306 1.735 RESID 173 (D): CA 55.010 55.010 53.836 1.174 RESID 173 (D): CB 41.524 41.524 40.273 1.250 RESID 173 (D): H 8.477 8.477 7.872 0.605 N HA C CA CB H RESID 3 (K): 0.828 0.498 5.112 1.744 -1.253 0.522 RESID 4 (I): 7.033 -0.455 7.392 -0.379 -0.639 0.433 RESID 5 (I): -2.689 -0.416 2.659 1.345 0.021 -0.147 RESID 6 (F): 0.087 -0.140 1.867 0.356 0.164 -0.571 RESID 7 (Y): 1.773 0.165 -1.502 0.026 -2.796 -0.325 RESID 8 (E): -1.349 -0.026 -1.901 1.726 1.420 0.152 RESID 9 (D): -4.241 0.529 ----- -1.196 0.993 -0.146 RESID 11 (N): ----- -1.620 ----- 3.126 -2.447 ----- RESID 13 (G): ----- ----- 4.898 -0.153 ----- ----- RESID 14 (G): -2.256 ----- 2.282 0.045 ----- 0.010 RESID 15 (R): -4.948 -0.196 0.184 0.805 0.913 0.255 RESID 16 (Y): -7.324 0.537 1.635 -0.448 1.395 -0.635 RESID 17 (H): -2.407 0.040 4.526 0.039 0.272 0.172 RESID 18 (E): -1.707 0.406 1.537 -0.567 1.730 0.139 RESID 19 (C): -2.153 0.007 3.643 1.507 -0.714 0.138 RESID 20 (M): 7.741 0.586 1.825 0.018 -0.221 0.452 RESID 21 (S): 63.281 -0.192 5.346 1.176 0.383 0.373 RESID 22 (D): -4.995 0.339 -2.613 0.642 0.774 -0.186 RESID 23 (C): 0.232 0.021 2.495 1.672 -0.367 0.386 RESID 24 (A): 1.221 -0.192 -0.563 2.009 0.163 0.573 RESID 25 (D): -2.864 0.105 -0.073 0.896 -0.446 0.112 RESID 26 (L): 5.022 -0.346 -3.373 1.407 -0.670 -0.342 RESID 27 (H): -0.748 0.273 -0.350 -1.126 -1.087 0.675 RESID 28 (S): -1.399 -0.355 1.632 -0.513 -0.165 -0.966 RESID 29 (Y): 0.830 0.283 0.423 -1.248 1.175 0.395 RESID 30 (F): 0.928 0.021 3.260 0.135 -0.659 0.177 RESID 31 (N): -3.430 0.632 2.074 0.500 1.272 0.296 RESID 32 (R): 0.022 0.116 4.570 -0.871 0.384 0.145 RESID 33 (C): -1.992 0.334 3.208 0.458 -1.721 -0.416 RESID 34 (H): 3.821 0.455 1.996 0.013 1.385 -0.133 RESID 35 (S): -1.517 0.156 6.488 2.173 0.038 0.426 RESID 36 (I): -2.771 0.934 2.478 0.283 3.176 -0.242 RESID 37 (R): 1.327 0.046 2.668 0.852 0.397 0.475 RESID 38 (V): -1.738 -0.190 -0.059 0.351 -0.883 0.089 RESID 39 (E): -0.460 -0.285 -0.776 1.921 0.785 -0.376 RESID 40 (S): -2.371 -0.181 4.940 -0.788 0.302 0.223 RESID 41 (G): -5.566 ----- 7.157 -0.188 ----- 0.183 RESID 42 (C): -7.549 -0.548 5.543 -1.301 -0.506 -0.619 RESID 43 (F): -3.162 0.265 4.887 -0.704 1.004 -0.515 RESID 44 (M): -7.816 0.438 0.183 -0.248 -0.504 0.705 RESID 45 (V): -6.682 0.419 4.018 -0.033 0.634 0.451 RESID 46 (Y): -6.654 0.755 -2.470 -0.620 -0.971 -1.326 RESID 47 (D): -2.875 0.198 -0.095 -1.298 -0.695 -0.016 RESID 48 (R): -2.221 0.111 -0.026 -0.030 1.458 -0.539 RESID 49 (T): -4.094 -0.378 2.546 -0.918 1.022 -0.275 RESID 50 (N): -6.423 -0.226 4.418 0.716 0.491 0.904 RESID 51 (F): 1.085 -0.055 2.611 -2.640 0.808 -0.030 RESID 52 (M): 0.236 -0.105 2.589 -0.747 -1.952 -1.143 RESID 53 (G): -3.381 ----- 1.054 -0.034 ----- -0.439 RESID 54 (R): 1.346 0.224 1.544 0.103 1.145 0.463 RESID 55 (Q): -3.664 0.396 1.748 -1.204 0.946 -0.553 RESID 56 (Y): -3.312 -0.246 3.073 0.179 -0.720 -0.079 RESID 57 (F): 4.585 0.022 1.983 2.367 1.201 -0.121 RESID 58 (L): 3.057 -0.213 0.961 0.272 1.631 0.144 RESID 59 (R): -4.559 -0.243 -0.437 -0.556 0.142 -1.244 RESID 60 (R): -1.397 0.010 0.023 0.198 1.288 0.140 RESID 61 (G): -1.158 ----- 8.804 -0.141 ----- 0.623 RESID 62 (E): -2.601 -0.056 0.901 0.395 1.374 -0.274 RESID 63 (Y): -7.422 0.255 ----- -1.130 -0.783 0.022 RESID 64 (P): ----- -0.471 ----- 0.559 -0.133 ----- RESID 65 (D): 2.548 -0.260 -0.477 -0.280 -3.635 0.689 RESID 66 (Y): 0.759 -0.652 1.409 3.817 -1.478 -1.446 RESID 67 (M): 2.948 -0.711 -4.627 3.034 -1.360 0.312 RESID 68 (R): -1.488 -0.137 -5.271 0.108 0.593 -1.165 RESID 69 (T): 2.727 -0.096 -0.175 1.640 -0.062 -0.091 RESID 70 (M): -1.661 -0.041 -1.440 1.028 -0.398 0.980 RESID 71 (G): -1.355 ----- 2.752 1.908 ----- -0.484 RESID 72 (M): -0.177 -0.327 0.399 1.409 0.337 0.411 RESID 73 (N): -4.625 -0.061 3.131 1.046 1.897 0.058 RESID 74 (D): 1.698 0.217 3.280 -0.734 2.742 0.128 RESID 75 (C): -0.489 -0.478 1.701 1.288 -1.184 0.044 RESID 76 (V): -2.499 -0.219 0.087 -0.624 0.253 -1.082 RESID 77 (R): -2.643 -0.101 -0.735 -0.978 2.201 0.079 RESID 78 (S): -2.966 -0.852 5.231 1.790 -1.217 0.049 RESID 79 (C): -4.107 0.746 7.318 -0.596 0.338 0.158 RESID 80 (R): 2.148 0.180 2.873 0.104 -0.014 0.902 RESID 81 (M): 4.454 -1.104 1.475 0.127 0.034 0.647 RESID 82 (I): 7.061 -0.295 ----- -0.087 0.905 -0.639 RESID 83 (P): ----- -0.183 -0.424 -0.703 -0.114 ----- RESID 84 (L): -0.979 -0.144 -0.759 0.274 1.534 -0.498 RESID 85 (H): 4.755 -0.100 ----- 1.232 0.546 1.226 RESID 86 (H): ----- 0.145 2.991 -0.051 -0.802 0.274 RESID 87 (G): -2.084 ----- 4.607 0.024 ----- -1.334 RESID 88 (S): 0.593 -0.233 5.522 0.306 -1.825 0.010 RESID 89 (F): -0.897 -0.579 1.011 -0.733 -0.307 -0.265 RESID 90 (K): -4.905 0.307 3.753 1.146 -0.729 0.220 RESID 91 (M): 0.804 0.005 5.587 0.670 0.451 0.311 RESID 92 (R): -5.863 0.245 3.159 -0.107 2.138 -0.284 RESID 93 (L): -2.321 -0.180 1.819 -0.169 0.205 -0.051 RESID 94 (Y): -3.631 0.427 -0.327 0.102 -1.333 -0.619 RESID 95 (E): -1.944 -0.077 -1.580 0.675 3.397 0.054 RESID 96 (H): -3.743 0.275 1.061 -0.310 0.912 0.370 RESID 97 (S): 0.503 -0.484 2.158 -0.662 0.095 0.044 RESID 98 (D): -4.245 -0.289 1.173 0.047 0.092 0.974 RESID 99 (M): -7.725 -1.358 1.254 2.519 -5.486 0.514 RESID 100 (G): -3.699 ----- 3.556 0.274 ----- -0.904 RESID 101 (G): -1.702 ----- 3.745 0.882 ----- 0.356 RESID 102 (R): -0.016 -0.369 1.587 2.994 0.415 0.624 RESID 103 (M): 0.077 -0.088 0.284 -0.248 2.144 -0.452 RESID 104 (M): 4.224 -0.235 2.817 0.050 1.380 0.670 RESID 105 (E): 1.962 -0.098 1.228 0.151 1.938 0.008 RESID 106 (L): -0.323 -0.005 0.379 -0.082 1.581 0.008 RESID 107 (M): -3.305 0.356 2.866 -0.899 0.975 0.275 RESID 108 (D): 1.625 -0.313 3.998 0.054 1.246 -0.034 RESID 109 (D): -2.320 0.124 -0.825 1.987 -0.782 -0.244 RESID 110 (C): -1.281 0.248 ----- 0.189 0.416 1.058 RESID 111 (P): ----- 0.058 ----- -0.271 -0.093 ----- RESID 112 (N): 1.002 -0.029 0.305 1.962 -0.144 -0.357 RESID 113 (L): 5.714 0.123 -4.469 1.408 0.008 -0.358 RESID 114 (M): 3.820 0.139 -5.973 -1.088 -0.823 0.243 RESID 115 (D): 1.395 -0.293 -3.405 0.785 0.239 -0.035 RESID 116 (R): -2.003 0.045 -3.393 -0.297 1.801 -0.180 RESID 117 (F): -0.235 0.332 1.238 -0.053 2.607 1.032 RESID 118 (N): 1.945 0.269 3.039 1.167 1.224 0.527 RESID 119 (M): -0.643 -0.275 4.205 1.552 1.639 -0.365 RESID 120 (S): -2.501 -0.272 6.100 -0.444 0.733 -0.074 RESID 121 (D): 0.445 -0.336 2.739 1.224 2.560 -0.556 RESID 122 (F): 0.041 0.195 2.271 1.944 0.145 0.203 RESID 123 (H): -3.001 -0.212 1.239 1.691 2.135 -0.691 RESID 124 (S): -5.285 -0.641 5.279 2.370 -0.839 -0.138 RESID 125 (C): -5.767 0.100 6.740 -0.506 -0.932 0.698 RESID 126 (H): 2.776 0.187 4.020 -2.091 1.376 0.809 RESID 127 (V): 3.534 -0.266 2.244 2.557 -2.693 1.257 RESID 128 (M): 3.541 -0.409 0.628 0.502 0.645 -0.704 RESID 129 (D): 1.647 0.229 -0.250 -0.172 2.626 0.816 RESID 130 (G): 4.953 ----- 11.392 -0.312 ----- 0.225 RESID 131 (H): -5.508 -0.137 2.861 0.919 1.583 -1.727 RESID 132 (W): -0.149 -0.105 2.583 0.738 1.320 -0.500 RESID 133 (L): -1.626 -0.051 0.454 -0.744 3.160 0.116 RESID 134 (V): 0.718 0.003 2.924 -0.056 -0.529 -0.183 RESID 135 (Y): -2.971 0.726 -3.623 -0.828 -0.460 -0.514 RESID 136 (E): -3.247 -0.261 -0.771 0.890 2.401 0.899 RESID 137 (Q): -4.656 0.161 ----- 0.058 -1.758 -0.267 RESID 138 (P): ----- -0.088 -0.449 -0.759 0.560 ----- RESID 139 (N): -2.144 -0.623 4.008 0.071 -0.197 1.513 RESID 140 (Y): 3.559 -0.290 1.323 -3.104 -0.831 0.373 RESID 141 (T): -5.047 -0.182 4.967 -0.852 0.954 -1.591 RESID 142 (G): -2.753 ----- 3.945 -0.516 ----- -0.108 RESID 143 (R): -1.584 0.075 1.521 1.154 1.350 0.241 RESID 144 (Q): -2.316 0.111 2.134 -1.497 2.638 -0.354 RESID 145 (F): -4.286 -0.414 1.952 -0.203 -0.111 -0.167 RESID 146 (Y): -2.645 0.192 2.013 -0.358 -0.148 0.179 RESID 147 (L): -26.843 -0.103 2.479 0.927 1.146 -0.057 RESID 148 (R): -1.357 -0.560 ----- 0.313 -0.308 -2.466 RESID 149 (P): ----- 0.059 -2.441 1.321 -0.206 ----- RESID 150 (G): 3.329 ----- 7.673 0.248 ----- 1.210 RESID 151 (E): -1.269 -0.349 1.031 1.106 -0.093 0.173 RESID 152 (Y): 0.525 -0.395 -0.251 -0.750 -2.432 -0.454 RESID 153 (R): 5.939 -0.818 1.129 4.413 -2.170 0.234 RESID 154 (S): -0.276 0.618 2.784 0.727 0.506 0.834 RESID 155 (Y): -1.369 -1.908 -2.098 -3.565 0.930 0.302 RESID 156 (N): 6.339 -0.250 -2.539 2.171 1.005 -0.886 RESID 157 (D): -2.329 0.073 -2.816 1.182 -0.103 0.203 RESID 158 (W): -4.470 0.546 -0.785 0.515 -0.460 0.228 RESID 159 (G): 0.513 ----- 1.512 0.356 ----- -0.184 RESID 160 (G): 1.200 ----- 5.362 1.693 ----- -0.566 RESID 161 (V): 1.604 0.000 -0.142 -0.015 -0.236 0.147 RESID 162 (T): 0.734 -0.818 4.897 -1.300 0.369 0.024 RESID 163 (S): -1.735 -0.909 3.606 -0.053 -1.365 -1.116 RESID 164 (R): -1.376 0.004 -0.069 0.508 1.977 -0.139 RESID 165 (M): 1.215 -0.359 1.236 0.886 3.305 -0.312 RESID 166 (G): -2.483 ----- 4.306 0.908 ----- 0.376 RESID 167 (S): -2.963 -1.098 6.299 2.611 -0.792 0.279 RESID 168 (I): -3.527 0.375 3.667 0.180 1.022 -0.033 RESID 169 (R): 0.012 0.105 3.343 -0.269 0.176 0.405 RESID 170 (R): -1.928 -0.742 -0.889 1.730 1.346 0.031 RESID 171 (I): -0.228 0.153 1.598 0.258 0.415 0.196 RESID 172 (T): -5.076 0.376 4.640 -0.373 1.635 -0.672 RESID 173 (D): -1.611 -0.010 1.735 1.174 1.250 0.605 DATA CS_STAT_INFO N RMS: 6.365 ppm Count: 161 Average Difference: 0.772 +/- 6.337 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 183 Average Difference: 0.049 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 3.401 ppm Count: 160 Average Difference: -1.879 +/- 2.844 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 170 Average Difference: -0.335 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 154 Average Difference: -0.306 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 162 Average Difference: 0.006 +/- 0.607 ppm