For BMRB entry 19001: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 121.396 0.262 RESID 22 (I): HA 4.102 4.102 4.746 -0.644 RESID 22 (I): C 175.789 175.789 174.216 1.573 RESID 22 (I): CA 61.047 61.047 60.795 0.252 RESID 22 (I): CB 38.686 38.686 40.121 -1.435 RESID 22 (I): H 8.103 8.103 8.844 -0.741 RESID 23 (H): N 122.480 122.480 125.279 -2.799 RESID 23 (H): HA 3.938 3.938 5.096 -1.158 RESID 23 (H): C 174.955 174.955 173.323 1.632 RESID 23 (H): CA 57.516 57.516 55.770 1.746 RESID 23 (H): CB 30.708 30.708 32.239 -1.531 RESID 23 (H): H 8.341 8.341 8.882 -0.541 RESID 24 (T): N 117.908 117.908 118.156 -0.248 RESID 24 (T): HA 4.341 4.341 4.759 -0.418 RESID 24 (T): C 174.238 174.238 172.962 1.276 RESID 24 (T): CA 61.563 61.563 61.889 -0.326 RESID 24 (T): CB 70.142 70.142 70.537 -0.395 RESID 24 (T): H 8.413 8.413 8.850 -0.437 RESID 25 (S): N 117.761 117.761 118.200 -0.439 RESID 25 (S): HA 4.414 4.414 5.121 -0.707 RESID 25 (S): C 174.211 174.211 172.541 1.670 RESID 25 (S): CA 58.373 58.373 57.688 0.685 RESID 25 (S): CB 63.763 63.763 64.516 -0.753 RESID 25 (S): H 8.363 8.363 8.691 -0.328 RESID 26 (Y): N 122.174 122.174 120.563 1.611 RESID 26 (Y): HA 4.515 4.515 4.961 -0.446 RESID 26 (Y): C 175.548 175.548 173.321 2.227 RESID 26 (Y): CA 58.225 58.225 58.076 0.149 RESID 26 (Y): CB 38.624 38.624 40.129 -1.505 RESID 26 (Y): H 8.183 8.183 8.017 0.166 RESID 27 (D): N 121.396 121.396 121.014 0.382 RESID 27 (D): HA 4.524 4.524 5.042 -0.518 RESID 27 (D): C 176.236 176.236 174.321 1.915 RESID 27 (D): CA 54.333 54.333 54.059 0.273 RESID 27 (D): CB 41.282 41.282 43.168 -1.886 RESID 27 (D): H 8.141 8.141 8.990 -0.849 RESID 28 (E): N 121.436 121.436 121.595 -0.159 RESID 28 (E): HA 4.167 4.167 4.899 -0.732 RESID 28 (E): C 176.890 176.890 175.001 1.889 RESID 28 (E): CA 57.175 57.175 55.758 1.417 RESID 28 (E): CB 30.065 30.065 32.608 -2.543 RESID 28 (E): H 8.246 8.246 8.505 -0.259 RESID 29 (Q): N 120.268 120.268 120.656 -0.388 RESID 29 (Q): HA 4.314 4.314 4.602 -0.288 RESID 29 (Q): C 176.375 176.375 174.120 2.255 RESID 29 (Q): CA 56.269 56.269 55.718 0.551 RESID 29 (Q): CB 29.196 29.196 29.863 -0.667 RESID 29 (Q): H 8.338 8.338 8.540 -0.202 RESID 30 (S): N 116.345 116.345 118.044 -1.699 RESID 30 (S): HA 4.423 4.423 5.088 -0.665 RESID 30 (S): C 174.837 174.837 172.500 2.337 RESID 30 (S): CA 58.527 58.527 57.761 0.766 RESID 30 (S): CB 63.711 63.711 64.408 -0.697 RESID 30 (S): H 8.237 8.237 8.849 -0.612 RESID 31 (S): N 117.653 117.653 117.002 0.651 RESID 31 (S): HA 4.428 4.428 5.192 -0.764 RESID 31 (S): C 175.167 175.167 172.575 2.592 RESID 31 (S): CA 58.667 58.667 57.609 1.058 RESID 31 (S): CB 63.791 63.791 64.731 -0.940 RESID 31 (S): H 8.316 8.316 8.841 -0.525 RESID 32 (G): N 110.668 110.668 109.808 0.860 RESID 32 (G): C 174.269 174.269 172.212 2.057 RESID 32 (G): CA 45.428 45.428 44.927 0.501 RESID 32 (G): H 8.376 8.376 8.600 -0.224 RESID 33 (E): N 120.671 120.671 120.127 0.544 RESID 33 (E): HA 4.266 4.266 5.002 -0.736 RESID 33 (E): C 176.648 176.648 175.078 1.570 RESID 33 (E): CA 56.632 56.632 55.987 0.645 RESID 33 (E): CB 30.338 30.338 31.884 -1.546 RESID 33 (E): H 8.237 8.237 8.871 -0.634 RESID 34 (S): N 116.984 116.984 118.403 -1.419 RESID 34 (S): HA 4.381 4.381 4.878 -0.497 RESID 34 (S): C 174.615 174.615 173.036 1.579 RESID 34 (S): CA 58.433 58.433 57.557 0.876 RESID 34 (S): CB 63.598 63.598 64.058 -0.461 RESID 34 (S): H 8.366 8.366 8.411 -0.045 RESID 35 (K): N 123.586 123.586 122.944 0.642 RESID 35 (K): HA 4.321 4.321 4.524 -0.203 RESID 35 (K): C 176.366 176.366 175.488 0.878 RESID 35 (K): CA 56.170 56.170 56.004 0.166 RESID 35 (K): CB 32.986 32.986 32.962 0.024 RESID 35 (K): H 8.329 8.329 8.268 0.061 RESID 36 (V): N 121.344 121.344 118.744 2.600 RESID 36 (V): HA 4.015 4.015 4.374 -0.359 RESID 36 (V): C 175.747 175.747 175.426 0.321 RESID 36 (V): CA 62.238 62.238 61.341 0.897 RESID 36 (V): CB 32.774 32.774 30.731 2.043 RESID 36 (V): H 8.030 8.030 7.641 0.389 RESID 37 (K): N 126.769 126.769 125.906 0.863 RESID 37 (K): HA 4.281 4.281 4.521 -0.240 RESID 37 (K): C 175.867 175.867 175.589 0.278 RESID 37 (K): CA 56.033 56.033 55.060 0.973 RESID 37 (K): CB 33.117 33.117 35.213 -2.096 RESID 37 (K): H 8.378 8.378 8.186 0.192 RESID 38 (K): N 124.778 124.778 121.917 2.861 RESID 38 (K): HA 4.317 4.317 4.176 0.141 RESID 38 (K): C 176.011 176.011 177.010 -0.999 RESID 38 (K): CA 56.002 56.002 56.398 -0.397 RESID 38 (K): CB 33.440 33.440 32.827 0.613 RESID 38 (K): H 8.401 8.401 8.224 0.177 RESID 39 (I): N 123.440 123.440 122.571 0.869 RESID 39 (I): HA 4.209 4.209 4.040 0.169 RESID 39 (I): C 176.063 176.063 177.634 -1.571 RESID 39 (I): CA 60.170 60.170 60.480 -0.310 RESID 39 (I): CB 37.911 37.911 37.836 0.075 RESID 39 (I): H 8.314 8.314 8.575 -0.261 RESID 40 (E): N 126.731 126.731 124.625 2.106 RESID 40 (E): HA 4.370 4.370 4.111 0.259 RESID 40 (E): C 176.397 176.397 176.033 0.364 RESID 40 (E): CA 56.399 56.399 58.712 -2.312 RESID 40 (E): CB 31.460 31.460 29.112 2.348 RESID 40 (E): H 9.424 9.424 8.539 0.885 RESID 41 (F): N 119.386 119.386 115.213 4.173 RESID 41 (F): HA 4.724 4.724 4.596 0.128 RESID 41 (F): C 173.027 173.027 175.749 -2.722 RESID 41 (F): CA 57.370 57.370 58.151 -0.781 RESID 41 (F): CB 39.458 39.458 38.701 0.757 RESID 41 (F): H 8.032 8.032 7.344 0.688 RESID 42 (S): N 114.993 114.993 111.934 3.059 RESID 42 (S): HA 4.608 4.608 4.785 -0.177 RESID 42 (S): C 174.066 174.066 173.364 0.702 RESID 42 (S): CA 58.585 58.585 59.095 -0.510 RESID 42 (S): CB 64.154 64.154 66.611 -2.457 RESID 42 (S): H 8.968 8.968 8.138 0.830 RESID 43 (K): N 121.540 121.540 119.109 2.431 RESID 43 (K): HA 5.561 5.561 5.068 0.493 RESID 43 (K): C 174.981 174.981 174.291 0.690 RESID 43 (K): CA 55.952 55.952 55.706 0.246 RESID 43 (K): CB 34.829 34.829 36.515 -1.686 RESID 43 (K): H 8.154 8.154 7.841 0.313 RESID 44 (F): N 120.529 120.529 115.169 5.360 RESID 44 (F): HA 5.003 5.003 4.983 0.020 RESID 44 (F): C 171.621 171.621 172.975 -1.354 RESID 44 (F): CA 56.626 56.626 57.044 -0.418 RESID 44 (F): CB 41.101 41.101 41.426 -0.325 RESID 44 (F): H 8.627 8.627 8.514 0.113 RESID 45 (T): N 115.105 115.105 117.143 -2.038 RESID 45 (T): HA 5.436 5.436 5.148 0.288 RESID 45 (T): C 173.915 173.915 173.540 0.375 RESID 45 (T): CA 60.837 60.837 61.206 -0.369 RESID 45 (T): CB 71.049 71.049 71.290 -0.241 RESID 45 (T): H 8.543 8.543 8.417 0.126 RESID 46 (V): N 119.111 119.111 120.178 -1.067 RESID 46 (V): HA 4.863 4.863 4.684 0.179 RESID 46 (V): C 174.146 174.146 174.506 -0.360 RESID 46 (V): CA 58.535 58.535 58.601 -0.066 RESID 46 (V): CB 35.375 35.375 35.352 0.023 RESID 46 (V): H 9.026 9.026 8.394 0.632 RESID 47 (K): N 122.674 122.674 121.579 1.095 RESID 47 (K): HA 4.841 4.841 4.327 0.514 RESID 47 (K): C 176.640 176.640 176.423 0.217 RESID 47 (K): CA 56.289 56.289 57.295 -1.006 RESID 47 (K): CB 32.381 32.381 33.039 -0.659 RESID 47 (K): H 8.704 8.704 8.603 0.101 RESID 48 (I): N 120.567 120.567 120.451 0.116 RESID 48 (I): HA 5.294 5.294 4.855 0.439 RESID 48 (I): C 173.674 173.674 173.732 -0.058 RESID 48 (I): CA 59.008 59.008 60.240 -1.232 RESID 48 (I): CB 43.394 43.394 42.163 1.231 RESID 48 (I): H 8.766 8.766 7.857 0.909 RESID 49 (K): N 127.284 127.284 126.512 0.772 RESID 49 (K): HA 5.196 5.196 5.219 -0.023 RESID 49 (K): C 175.526 175.526 174.796 0.730 RESID 49 (K): CA 55.400 55.400 54.362 1.038 RESID 49 (K): CB 37.556 37.556 36.647 0.909 RESID 49 (K): H 9.294 9.294 8.959 0.335 RESID 50 (N): N 117.843 117.843 118.925 -1.082 RESID 50 (N): HA 5.855 5.855 5.535 0.320 RESID 50 (N): C 173.939 173.939 174.242 -0.303 RESID 50 (N): CA 51.276 51.276 51.939 -0.663 RESID 50 (N): CB 42.636 42.636 42.668 -0.032 RESID 50 (N): H 9.292 9.292 9.329 -0.037 RESID 51 (K): N 120.763 120.763 121.334 -0.571 RESID 51 (K): HA 4.360 4.360 4.311 0.049 RESID 51 (K): C 176.971 176.971 176.285 0.686 RESID 51 (K): CA 55.522 55.522 56.150 -0.628 RESID 51 (K): CB 33.837 33.837 32.837 1.000 RESID 51 (K): H 7.272 7.272 8.145 -0.873 RESID 52 (D): N 124.813 124.813 127.164 -2.351 RESID 52 (D): HA 4.494 4.494 4.616 -0.122 RESID 52 (D): C 178.348 178.348 177.885 0.463 RESID 52 (D): CA 52.399 52.399 54.571 -2.172 RESID 52 (D): CB 41.332 41.332 42.494 -1.162 RESID 52 (D): H 8.619 8.619 8.090 0.529 RESID 53 (K): N 117.379 117.379 120.385 -3.006 RESID 53 (K): HA 4.006 4.006 4.038 -0.032 RESID 53 (K): C 177.515 177.515 177.643 -0.128 RESID 53 (K): CA 58.901 58.901 58.708 0.193 RESID 53 (K): CB 31.852 31.852 32.377 -0.525 RESID 53 (K): H 8.288 8.288 8.591 -0.303 RESID 54 (S): N 115.138 115.138 113.396 1.742 RESID 54 (S): HA 4.451 4.451 4.412 0.039 RESID 54 (S): C 173.965 173.965 174.959 -0.994 RESID 54 (S): CA 58.442 58.442 58.476 -0.034 RESID 54 (S): CB 63.953 63.953 63.185 0.768 RESID 54 (S): H 8.060 8.060 7.827 0.233 RESID 55 (G): N 108.958 108.958 110.824 -1.866 RESID 55 (G): C 173.128 173.128 172.801 0.327 RESID 55 (G): CA 45.019 45.019 45.615 -0.596 RESID 55 (G): H 7.965 7.965 7.855 0.110 RESID 56 (N): N 119.113 119.113 117.241 1.872 RESID 56 (N): HA 4.671 4.671 4.552 0.119 RESID 56 (N): C 175.110 175.110 174.297 0.813 RESID 56 (N): CA 51.917 51.917 51.986 -0.069 RESID 56 (N): CB 39.826 39.826 41.231 -1.405 RESID 56 (N): H 8.140 8.140 7.628 0.512 RESID 57 (W): N 123.338 123.338 122.837 0.501 RESID 57 (W): HA 4.710 4.710 4.800 -0.090 RESID 57 (W): C 176.939 176.939 176.949 -0.010 RESID 57 (W): CA 57.354 57.354 57.120 0.234 RESID 57 (W): CB 30.127 30.127 29.888 0.239 RESID 57 (W): H 8.585 8.585 8.166 0.419 RESID 58 (T): N 119.326 119.326 120.076 -0.750 RESID 58 (T): HA 4.672 4.672 4.672 0.000 RESID 58 (T): C 172.866 172.866 173.313 -0.447 RESID 58 (T): CA 60.382 60.382 60.664 -0.282 RESID 58 (T): CB 71.617 71.617 71.822 -0.205 RESID 58 (T): H 9.531 9.531 9.085 0.446 RESID 59 (D): N 124.683 124.683 125.976 -1.293 RESID 59 (D): HA 4.471 4.471 4.467 0.004 RESID 59 (D): C 175.085 175.085 175.094 -0.009 RESID 59 (D): CA 57.143 57.143 55.336 1.807 RESID 59 (D): CB 40.513 40.513 41.497 -0.984 RESID 59 (D): H 8.569 8.569 8.653 -0.084 RESID 60 (L): N 125.831 125.831 124.677 1.154 RESID 60 (L): HA 4.624 4.624 4.669 -0.045 RESID 60 (L): C 175.696 175.696 175.578 0.118 RESID 60 (L): CA 55.849 55.849 54.537 1.312 RESID 60 (L): CB 43.167 43.167 44.411 -1.244 RESID 60 (L): H 8.686 8.686 8.272 0.414 RESID 61 (G): N 103.452 103.452 104.474 -1.022 RESID 61 (G): C 171.024 171.024 171.993 -0.969 RESID 61 (G): CA 46.548 46.548 45.417 1.131 RESID 61 (G): H 7.371 7.371 7.596 -0.225 RESID 62 (D): N 123.647 123.647 120.110 3.537 RESID 62 (D): HA 5.339 5.339 5.339 -0.000 RESID 62 (D): C 173.343 173.343 173.866 -0.523 RESID 62 (D): CA 53.103 53.103 53.691 -0.589 RESID 62 (D): CB 44.155 44.155 45.676 -1.521 RESID 62 (D): H 8.531 8.531 7.577 0.954 RESID 63 (L): N 125.040 125.040 123.398 1.642 RESID 63 (L): HA 5.013 5.013 4.710 0.303 RESID 63 (L): C 174.579 174.579 175.133 -0.554 RESID 63 (L): CA 52.944 52.944 53.794 -0.850 RESID 63 (L): CB 44.403 44.403 44.691 -0.288 RESID 63 (L): H 9.674 9.674 8.927 0.747 RESID 64 (V): N 128.001 128.001 128.900 -0.899 RESID 64 (V): HA 4.429 4.429 4.140 0.289 RESID 64 (V): C 175.506 175.506 175.223 0.283 RESID 64 (V): CA 60.930 60.930 61.940 -1.010 RESID 64 (V): CB 32.657 32.657 30.468 2.189 RESID 64 (V): H 9.380 9.380 9.095 0.285 RESID 65 (V): N 130.035 130.035 129.365 0.670 RESID 65 (V): HA 3.971 3.971 3.872 0.099 RESID 65 (V): C 173.633 173.633 174.880 -1.247 RESID 65 (V): CA 61.631 61.631 61.327 0.305 RESID 65 (V): CB 31.282 31.282 29.489 1.793 RESID 65 (V): H 8.912 8.912 8.573 0.339 RESID 66 (R): N 124.079 124.079 128.447 -4.368 RESID 66 (R): HA 5.049 5.049 4.327 0.722 RESID 66 (R): C 174.282 174.282 174.881 -0.599 RESID 66 (R): CA 54.517 54.517 55.562 -1.045 RESID 66 (R): CB 34.148 34.148 31.250 2.898 RESID 66 (R): H 8.679 8.679 8.905 -0.226 RESID 67 (K): N 125.614 125.614 127.566 -1.952 RESID 67 (K): HA 4.449 4.449 4.419 0.030 RESID 67 (K): C 175.724 175.724 175.857 -0.133 RESID 67 (K): CA 55.211 55.211 54.918 0.293 RESID 67 (K): CB 31.952 31.952 32.036 -0.084 RESID 67 (K): H 8.728 8.728 7.995 0.733 RESID 68 (E): N 129.498 129.498 124.966 4.532 RESID 68 (E): HA 4.644 4.644 4.239 0.405 RESID 68 (E): C 175.458 175.458 177.490 -2.032 RESID 68 (E): CA 54.342 54.342 55.772 -1.430 RESID 68 (E): CB 31.929 31.929 30.235 1.694 RESID 68 (E): H 8.108 8.108 7.957 0.151 RESID 69 (E): N 120.256 120.256 119.277 0.979 RESID 69 (E): HA 3.861 3.861 4.209 -0.348 RESID 69 (E): C 177.059 177.059 177.321 -0.262 RESID 69 (E): CA 59.739 59.739 58.070 1.669 RESID 69 (E): CB 29.169 29.169 30.010 -0.841 RESID 69 (E): H 8.739 8.739 8.685 0.054 RESID 70 (N): N 113.475 113.475 118.385 -4.910 RESID 70 (N): HA 4.857 4.857 4.859 -0.002 RESID 70 (N): C 174.568 174.568 174.610 -0.042 RESID 70 (N): CA 51.934 51.934 52.423 -0.489 RESID 70 (N): CB 39.441 39.441 38.263 1.178 RESID 70 (N): H 7.939 7.939 8.219 -0.280 RESID 71 (G): N 109.686 109.686 107.212 2.474 RESID 71 (G): C 173.129 173.129 172.100 1.029 RESID 71 (G): CA 44.846 44.846 44.494 0.352 RESID 71 (G): H 8.828 8.828 7.430 1.398 RESID 72 (I): N 121.127 121.127 120.261 0.866 RESID 72 (I): HA 4.843 4.843 4.571 0.272 RESID 72 (I): C 173.362 173.362 173.668 -0.306 RESID 72 (I): CA 59.636 59.636 60.171 -0.535 RESID 72 (I): CB 43.589 43.589 41.662 1.927 RESID 72 (I): H 8.128 8.128 7.924 0.204 RESID 73 (D): N 126.315 126.315 125.776 0.539 RESID 73 (D): HA 5.167 5.167 4.990 0.177 RESID 73 (D): C 174.750 174.750 174.645 0.105 RESID 73 (D): CA 53.162 53.162 52.581 0.581 RESID 73 (D): CB 44.978 44.978 44.626 0.352 RESID 73 (D): H 8.772 8.772 8.529 0.243 RESID 74 (T): N 113.015 113.015 116.526 -3.511 RESID 74 (T): HA 5.572 5.572 5.217 0.355 RESID 74 (T): C 173.614 173.614 173.662 -0.048 RESID 74 (T): CA 58.733 58.733 59.237 -0.504 RESID 74 (T): CB 71.012 71.012 71.235 -0.223 RESID 74 (T): H 8.347 8.347 8.576 -0.229 RESID 75 (G): N 112.492 112.492 109.697 2.795 RESID 75 (G): C 170.952 170.952 172.136 -1.184 RESID 75 (G): CA 44.249 44.249 44.614 -0.365 RESID 75 (G): H 9.259 9.259 8.390 0.869 RESID 76 (L): N 125.155 125.155 125.554 -0.399 RESID 76 (L): HA 4.938 4.938 4.615 0.323 RESID 76 (L): C 174.874 174.874 174.926 -0.052 RESID 76 (L): CA 53.275 53.275 54.607 -1.332 RESID 76 (L): CB 44.888 44.888 42.806 2.082 RESID 76 (L): H 8.686 8.686 8.453 0.233 RESID 77 (N): N 125.999 125.999 125.339 0.660 RESID 77 (N): HA 5.566 5.566 5.133 0.433 RESID 77 (N): C 174.084 174.084 173.872 0.212 RESID 77 (N): CA 51.687 51.687 52.409 -0.722 RESID 77 (N): CB 39.168 39.168 40.071 -0.903 RESID 77 (N): H 9.044 9.044 8.701 0.343 RESID 78 (A): N 127.701 127.701 125.088 2.613 RESID 78 (A): HA 4.802 4.802 4.649 0.153 RESID 78 (A): C 177.648 177.648 177.982 -0.334 RESID 78 (A): CA 51.309 51.309 50.571 0.738 RESID 78 (A): CB 20.880 20.880 20.628 0.252 RESID 78 (A): H 8.848 8.848 8.517 0.331 RESID 79 (G): N 114.006 114.006 107.103 6.903 RESID 79 (G): C 175.290 175.290 174.805 0.485 RESID 79 (G): CA 47.274 47.274 45.513 1.761 RESID 79 (G): H 9.187 9.187 9.030 0.157 RESID 80 (G): N 109.673 109.673 109.647 0.026 RESID 80 (G): C 173.590 173.590 173.332 0.258 RESID 80 (G): CA 45.304 45.304 45.050 0.254 RESID 80 (G): H 8.809 8.809 8.249 0.560 RESID 81 (H): N 121.025 121.025 119.905 1.120 RESID 81 (H): HA 4.713 4.713 4.925 -0.212 RESID 81 (H): C 173.845 173.845 173.053 0.792 RESID 81 (H): CA 55.512 55.512 55.604 -0.092 RESID 81 (H): CB 33.293 33.293 31.453 1.840 RESID 81 (H): H 7.960 7.960 7.794 0.166 RESID 82 (S): N 121.145 121.145 118.071 3.074 RESID 82 (S): HA 5.548 5.548 5.332 0.216 RESID 82 (S): C 173.236 173.236 172.289 0.947 RESID 82 (S): CA 56.764 56.764 57.352 -0.588 RESID 82 (S): CB 64.349 64.349 66.818 -2.469 RESID 82 (S): H 8.219 8.219 7.723 0.496 RESID 83 (A): N 126.866 126.866 124.045 2.821 RESID 83 (A): HA 4.502 4.502 4.468 0.034 RESID 83 (A): C 176.119 176.119 175.478 0.641 RESID 83 (A): CA 51.292 51.292 52.070 -0.778 RESID 83 (A): CB 22.519 22.519 21.113 1.407 RESID 83 (A): H 8.027 8.027 8.496 -0.469 RESID 84 (T): N 117.798 117.798 115.838 1.960 RESID 84 (T): HA 4.202 4.202 4.276 -0.074 RESID 84 (T): C 172.498 172.498 173.787 -1.289 RESID 84 (T): CA 64.824 64.824 64.061 0.763 RESID 84 (T): CB 68.822 68.822 68.446 0.376 RESID 84 (T): H 8.273 8.273 8.186 0.087 RESID 85 (F): N 131.757 131.757 125.534 6.223 RESID 85 (F): HA 4.807 4.807 4.496 0.311 RESID 85 (F): C 176.135 176.135 173.736 2.399 RESID 85 (F): CA 60.023 60.023 58.987 1.036 RESID 85 (F): CB 40.199 40.199 42.376 -2.177 RESID 85 (F): H 9.697 9.697 8.703 0.994 RESID 86 (F): N 111.641 111.641 111.671 -0.030 RESID 86 (F): HA 5.132 5.132 4.941 0.191 RESID 86 (F): C 172.878 172.878 172.832 0.046 RESID 86 (F): CA 57.755 57.755 56.051 1.704 RESID 86 (F): CB 41.420 41.420 41.267 0.153 RESID 86 (F): H 7.519 7.519 7.736 -0.217 RESID 87 (S): N 115.945 115.945 114.505 1.440 RESID 87 (S): HA 5.531 5.531 5.331 0.200 RESID 87 (S): C 172.950 172.950 172.994 -0.044 RESID 87 (S): CA 57.232 57.232 57.368 -0.136 RESID 87 (S): CB 66.926 66.926 66.653 0.273 RESID 87 (S): H 9.398 9.398 9.301 0.097 RESID 88 (L): N 118.674 118.674 117.224 1.450 RESID 88 (L): HA 5.056 5.056 5.039 0.017 RESID 88 (L): C 175.519 175.519 175.473 0.046 RESID 88 (L): CA 54.930 54.930 53.622 1.308 RESID 88 (L): CB 44.255 44.255 45.097 -0.842 RESID 88 (L): H 9.123 9.123 8.912 0.211 RESID 89 (E): N 121.094 121.094 119.486 1.608 RESID 89 (E): HA 4.434 4.434 4.282 0.152 RESID 89 (E): C 177.285 177.285 177.768 -0.483 RESID 89 (E): CA 56.055 56.055 55.699 0.356 RESID 89 (E): CB 31.781 31.781 30.368 1.413 RESID 89 (E): H 8.915 8.915 8.719 0.196 RESID 90 (E): N 121.440 121.440 121.839 -0.399 RESID 90 (E): HA 3.971 3.971 4.018 -0.047 RESID 90 (E): C 178.731 178.731 178.831 -0.100 RESID 90 (E): CA 59.171 59.171 59.785 -0.614 RESID 90 (E): CB 29.604 29.604 29.697 -0.093 RESID 90 (E): H 8.447 8.447 9.021 -0.574 RESID 91 (E): N 115.741 115.741 118.436 -2.695 RESID 91 (E): HA 4.169 4.169 4.152 0.017 RESID 91 (E): C 176.817 176.817 176.787 0.030 RESID 91 (E): CA 58.878 58.878 57.910 0.968 RESID 91 (E): CB 29.299 29.299 29.350 -0.051 RESID 91 (E): H 9.053 9.053 8.712 0.341 RESID 92 (V): N 117.758 117.758 115.843 1.915 RESID 92 (V): HA 4.324 4.324 4.237 0.087 RESID 92 (V): C 175.784 175.784 176.542 -0.758 RESID 92 (V): CA 61.604 61.604 62.289 -0.685 RESID 92 (V): CB 33.306 33.306 32.990 0.316 RESID 92 (V): H 7.785 7.785 7.878 -0.093 RESID 93 (V): N 121.965 121.965 122.857 -0.892 RESID 93 (V): HA 3.305 3.305 3.630 -0.325 RESID 93 (V): C 176.584 176.584 177.697 -1.113 RESID 93 (V): CA 67.814 67.814 67.351 0.463 RESID 93 (V): CB 31.254 31.254 30.920 0.334 RESID 93 (V): H 7.630 7.630 7.610 0.020 RESID 94 (N): N 116.840 116.840 116.365 0.475 RESID 94 (N): HA 4.395 4.395 4.449 -0.054 RESID 94 (N): C 178.056 178.056 177.037 1.019 RESID 94 (N): CA 56.808 56.808 55.995 0.813 RESID 94 (N): CB 37.422 37.422 37.687 -0.265 RESID 94 (N): H 8.662 8.662 9.036 -0.374 RESID 95 (N): N 119.903 119.903 120.016 -0.113 RESID 95 (N): HA 4.573 4.573 4.379 0.194 RESID 95 (N): C 176.018 176.018 177.232 -1.214 RESID 95 (N): CA 56.115 56.115 55.863 0.252 RESID 95 (N): CB 39.008 39.008 38.001 1.007 RESID 95 (N): H 8.364 8.364 7.695 0.669 RESID 96 (F): N 120.574 120.574 121.331 -0.757 RESID 96 (F): HA 3.436 3.436 4.289 -0.853 RESID 96 (F): C 175.391 175.391 177.182 -1.791 RESID 96 (F): CA 61.168 61.168 61.342 -0.174 RESID 96 (F): CB 39.263 39.263 39.277 -0.014 RESID 96 (F): H 8.781 8.781 8.793 -0.012 RESID 97 (V): N 116.641 116.641 119.204 -2.563 RESID 97 (V): HA 3.078 3.078 3.190 -0.112 RESID 97 (V): C 177.328 177.328 177.972 -0.644 RESID 97 (V): CA 66.882 66.882 66.413 0.469 RESID 97 (V): CB 31.674 31.674 31.106 0.568 RESID 97 (V): H 8.112 8.112 7.802 0.310 RESID 98 (K): N 118.744 118.744 119.591 -0.847 RESID 98 (K): HA 3.829 3.829 4.017 -0.188 RESID 98 (K): C 178.458 178.458 179.091 -0.633 RESID 98 (K): CA 59.464 59.464 59.795 -0.332 RESID 98 (K): CB 32.862 32.862 32.713 0.149 RESID 98 (K): H 7.205 7.205 7.855 -0.650 RESID 99 (V): N 117.524 117.524 114.700 2.824 RESID 99 (V): HA 3.542 3.542 4.039 -0.497 RESID 99 (V): C 179.869 179.869 176.981 2.888 RESID 99 (V): CA 65.258 65.258 64.689 0.569 RESID 99 (V): CB 30.946 30.946 30.965 -0.019 RESID 99 (V): H 8.801 8.801 7.884 0.917 RESID 100 (M): N 118.084 118.084 117.619 0.465 RESID 100 (M): HA 4.363 4.363 4.526 -0.163 RESID 100 (M): C 173.419 173.419 175.190 -1.771 RESID 100 (M): CA 54.871 54.871 56.192 -1.321 RESID 100 (M): CB 30.403 30.403 32.651 -2.248 RESID 100 (M): H 7.936 7.936 7.560 0.376 RESID 101 (T): N 98.633 98.633 109.151 -10.518 RESID 101 (T): HA 4.481 4.481 4.479 0.002 RESID 101 (T): C 175.633 175.633 175.306 0.327 RESID 101 (T): CA 61.276 61.276 62.921 -1.645 RESID 101 (T): CB 71.116 71.116 70.639 0.477 RESID 101 (T): H 6.872 6.872 7.490 -0.618 RESID 102 (E): N 116.446 116.446 120.914 -4.468 RESID 102 (E): HA 4.511 4.511 4.531 -0.020 RESID 102 (E): C 177.524 177.524 176.009 1.515 RESID 102 (E): CA 56.440 56.440 55.835 0.605 RESID 102 (E): CB 32.670 32.670 33.170 -0.500 RESID 102 (E): H 8.012 8.012 8.243 -0.231 RESID 103 (G): N 110.008 110.008 107.501 2.507 RESID 103 (G): C 172.048 172.048 174.042 -1.994 RESID 103 (G): CA 43.366 43.366 44.860 -1.494 RESID 103 (G): H 7.662 7.662 7.374 0.288 RESID 104 (G): N 108.338 108.338 107.228 1.110 RESID 104 (G): C 171.098 171.098 171.309 -0.211 RESID 104 (G): CA 44.777 44.777 44.936 -0.159 RESID 104 (G): H 7.945 7.945 7.840 0.105 RESID 105 (S): N 115.693 115.693 115.702 -0.009 RESID 105 (S): HA 5.830 5.830 5.296 0.534 RESID 105 (S): C 173.498 173.498 173.142 0.356 RESID 105 (S): CA 56.368 56.368 57.425 -1.057 RESID 105 (S): CB 66.417 66.417 64.880 1.537 RESID 105 (S): H 8.380 8.380 7.812 0.568 RESID 106 (F): N 118.465 118.465 123.729 -5.264 RESID 106 (F): HA 4.910 4.910 4.872 0.038 RESID 106 (F): C 171.435 171.435 174.777 -3.342 RESID 106 (F): CA 55.978 55.978 56.103 -0.125 RESID 106 (F): CB 41.362 41.362 42.511 -1.149 RESID 106 (F): H 8.668 8.668 8.093 0.575 RESID 107 (K): N 120.523 120.523 122.305 -1.782 RESID 107 (K): HA 4.305 4.305 4.641 -0.336 RESID 107 (K): C 176.182 176.182 176.901 -0.719 RESID 107 (K): CA 55.728 55.728 56.322 -0.594 RESID 107 (K): CB 33.773 33.773 33.304 0.469 RESID 107 (K): H 8.170 8.170 8.589 -0.419 RESID 108 (T): N 114.065 114.065 112.997 1.068 RESID 108 (T): HA 4.488 4.488 4.690 -0.202 RESID 108 (T): C 173.924 173.924 174.923 -0.999 RESID 108 (T): CA 60.806 60.806 60.031 0.775 RESID 108 (T): CB 70.606 70.606 72.231 -1.625 RESID 108 (T): H 7.717 7.717 8.511 -0.794 RESID 109 (S): N 117.669 117.669 118.515 -0.846 RESID 109 (S): HA 4.538 4.538 4.270 0.268 RESID 109 (S): C 176.265 176.265 174.050 2.215 RESID 109 (S): CA 59.684 59.684 61.999 -2.316 RESID 109 (S): CB 62.627 62.627 63.615 -0.989 RESID 109 (S): H 9.025 9.025 8.738 0.287 RESID 110 (L): N 122.502 122.502 116.514 5.988 RESID 110 (L): HA 4.663 4.663 4.916 -0.253 RESID 110 (L): C 174.426 174.426 174.374 0.052 RESID 110 (L): CA 54.712 54.712 54.256 0.456 RESID 110 (L): CB 46.991 46.991 46.751 0.240 RESID 110 (L): H 7.206 7.206 8.077 -0.871 RESID 111 (Y): N 122.846 122.846 121.739 1.107 RESID 111 (Y): HA 4.512 4.512 5.017 -0.505 RESID 111 (Y): C 173.016 173.016 174.256 -1.240 RESID 111 (Y): CA 58.230 58.230 57.119 1.111 RESID 111 (Y): CB 41.621 41.621 40.770 0.851 RESID 111 (Y): H 8.464 8.464 8.405 0.059 RESID 112 (Y): N 124.215 124.215 128.039 -3.824 RESID 112 (Y): HA 4.479 4.479 4.472 0.007 RESID 112 (Y): C 176.308 176.308 176.355 -0.047 RESID 112 (Y): CA 58.645 58.645 59.292 -0.647 RESID 112 (Y): CB 40.248 40.248 39.625 0.623 RESID 112 (Y): H 7.800 7.800 8.320 -0.520 RESID 113 (G): N 105.222 105.222 105.659 -0.437 RESID 113 (G): C 171.965 171.965 173.613 -1.648 RESID 113 (G): CA 45.855 45.855 44.383 1.472 RESID 113 (G): H 6.798 6.798 7.485 -0.687 RESID 114 (Y): N 121.683 121.683 122.900 -1.217 RESID 114 (Y): HA 4.847 4.847 4.529 0.318 RESID 114 (Y): C 175.281 175.281 175.750 -0.469 RESID 114 (Y): CA 55.035 55.035 59.711 -4.676 RESID 114 (Y): CB 40.789 40.789 39.875 0.914 RESID 114 (Y): H 8.778 8.778 8.307 0.471 RESID 115 (K): N 119.987 119.987 121.727 -1.740 RESID 115 (K): HA 3.708 3.708 3.895 -0.187 RESID 115 (K): C 175.405 175.405 175.997 -0.592 RESID 115 (K): CA 58.829 58.829 57.164 1.665 RESID 115 (K): CB 33.096 33.096 32.681 0.415 RESID 115 (K): H 5.401 5.401 7.707 -2.306 RESID 116 (E): N 117.051 117.051 115.239 1.812 RESID 116 (E): HA 4.346 4.346 4.062 0.284 RESID 116 (E): C 176.393 176.393 175.032 1.361 RESID 116 (E): CA 56.627 56.627 57.547 -0.920 RESID 116 (E): CB 29.883 29.883 27.960 1.923 RESID 116 (E): H 7.583 7.583 8.581 -0.998 RESID 117 (E): N 120.060 120.060 116.049 4.011 RESID 117 (E): C 178.366 178.366 175.953 2.413 RESID 117 (E): CA 57.015 57.015 54.840 2.175 RESID 117 (E): CB 32.376 32.376 32.526 -0.150 RESID 117 (E): H 8.047 8.047 7.883 0.164 RESID 118 (Q): N 121.938 121.938 118.739 3.199 RESID 118 (Q): HA 3.957 3.957 4.449 -0.492 RESID 118 (Q): C 177.462 177.462 177.436 0.026 RESID 118 (Q): CA 59.145 59.145 57.835 1.310 RESID 118 (Q): CB 28.005 28.005 29.792 -1.787 RESID 118 (Q): H 8.911 8.911 8.651 0.260 RESID 119 (S): N 113.126 113.126 115.530 -2.404 RESID 119 (S): HA 4.057 4.057 4.320 -0.263 RESID 119 (S): C 175.998 175.998 176.632 -0.634 RESID 119 (S): CA 59.581 59.581 61.091 -1.510 RESID 119 (S): CB 64.139 64.139 63.234 0.905 RESID 119 (S): H 8.433 8.433 8.302 0.131 RESID 120 (V): N 123.203 123.203 121.801 1.402 RESID 120 (V): HA 4.023 4.023 4.014 0.009 RESID 120 (V): C 175.262 175.262 177.149 -1.887 RESID 120 (V): CA 65.339 65.339 64.518 0.821 RESID 120 (V): CB 32.011 32.011 31.272 0.739 RESID 120 (V): H 7.206 7.206 8.111 -0.905 RESID 121 (I): N 117.668 117.668 118.809 -1.141 RESID 121 (I): HA 4.016 4.016 3.794 0.222 RESID 121 (I): C 177.206 177.206 177.304 -0.098 RESID 121 (I): CA 63.076 63.076 63.648 -0.572 RESID 121 (I): CB 37.180 37.180 38.090 -0.910 RESID 121 (I): H 7.088 7.088 7.850 -0.762 RESID 122 (N): N 114.907 114.907 113.958 0.949 RESID 122 (N): HA 4.958 4.958 4.942 0.016 RESID 122 (N): C 176.159 176.159 174.539 1.620 RESID 122 (N): CA 54.155 54.155 53.481 0.674 RESID 122 (N): CB 41.071 41.071 42.435 -1.364 RESID 122 (N): H 8.628 8.628 8.149 0.479 RESID 123 (G): N 110.203 110.203 107.463 2.740 RESID 123 (G): C 173.332 173.332 172.649 0.683 RESID 123 (G): CA 44.598 44.598 44.401 0.197 RESID 123 (G): H 8.201 8.201 8.138 0.063 RESID 124 (I): N 117.657 117.657 122.386 -4.729 RESID 124 (I): HA 4.391 4.391 4.198 0.193 RESID 124 (I): C 175.895 175.895 175.653 0.242 RESID 124 (I): CA 59.987 59.987 60.458 -0.471 RESID 124 (I): CB 41.246 41.246 39.093 2.153 RESID 124 (I): H 8.697 8.697 8.081 0.616 RESID 125 (Q): N 125.464 125.464 127.167 -1.703 RESID 125 (Q): HA 4.716 4.716 4.504 0.212 RESID 125 (Q): C 176.524 176.524 176.278 0.246 RESID 125 (Q): CA 55.350 55.350 56.221 -0.871 RESID 125 (Q): CB 30.532 30.532 29.431 1.101 RESID 125 (Q): H 8.692 8.692 8.688 0.004 RESID 126 (N): N 116.781 116.781 115.073 1.708 RESID 126 (N): HA 4.782 4.782 4.376 0.406 RESID 126 (N): C 174.174 174.174 174.627 -0.453 RESID 126 (N): CA 54.159 54.159 54.510 -0.351 RESID 126 (N): CB 37.012 37.012 37.176 -0.164 RESID 126 (N): H 7.926 7.926 8.593 -0.667 RESID 127 (K): N 118.761 118.761 121.154 -2.393 RESID 127 (K): HA 4.025 4.025 4.160 -0.135 RESID 127 (K): C 176.391 176.391 175.973 0.418 RESID 127 (K): CA 56.058 56.058 56.622 -0.564 RESID 127 (K): CB 33.075 33.075 33.166 -0.091 RESID 127 (K): H 7.157 7.157 7.613 -0.456 RESID 128 (E): N 132.000 132.000 126.597 5.403 RESID 128 (E): HA 4.391 4.391 4.259 0.132 RESID 128 (E): C 174.446 174.446 175.386 -0.940 RESID 128 (E): CA 56.031 56.031 56.385 -0.354 RESID 128 (E): CB 30.573 30.573 30.091 0.482 RESID 128 (E): H 8.981 8.981 8.626 0.355 RESID 129 (I): N 129.425 129.425 128.304 1.121 RESID 129 (I): HA 4.120 4.120 4.275 -0.155 RESID 129 (I): C 173.679 173.679 174.809 -1.130 RESID 129 (I): CA 58.593 58.593 58.734 -0.141 RESID 129 (I): CB 36.372 36.372 38.462 -2.090 RESID 129 (I): H 8.605 8.605 7.981 0.624 RESID 130 (I): N 126.991 126.991 128.950 -1.959 RESID 130 (I): HA 4.685 4.685 4.481 0.204 RESID 130 (I): C 176.952 176.952 175.771 1.181 RESID 130 (I): CA 59.918 59.918 60.395 -0.477 RESID 130 (I): CB 39.603 39.603 38.272 1.331 RESID 130 (I): H 8.333 8.333 8.921 -0.588 RESID 131 (T): N 118.698 118.698 119.247 -0.549 RESID 131 (T): HA 5.903 5.903 5.494 0.409 RESID 131 (T): C 174.733 174.733 174.671 0.062 RESID 131 (T): CA 58.391 58.391 60.364 -1.973 RESID 131 (T): CB 71.169 71.169 70.390 0.779 RESID 131 (T): H 9.556 9.556 8.960 0.596 RESID 132 (K): N 119.340 119.340 120.779 -1.439 RESID 132 (K): HA 4.711 4.711 4.733 -0.022 RESID 132 (K): C 174.454 174.454 174.425 0.029 RESID 132 (K): CA 54.841 54.841 55.221 -0.380 RESID 132 (K): CB 36.059 36.059 35.697 0.362 RESID 132 (K): H 8.986 8.986 8.702 0.284 RESID 133 (I): N 122.404 122.404 124.317 -1.913 RESID 133 (I): HA 5.053 5.053 4.687 0.366 RESID 133 (I): C 176.527 176.527 176.417 0.110 RESID 133 (I): CA 61.252 61.252 61.696 -0.444 RESID 133 (I): CB 38.328 38.328 38.340 -0.012 RESID 133 (I): H 8.560 8.560 8.758 -0.198 RESID 134 (E): N 128.438 128.438 128.081 0.357 RESID 134 (E): HA 4.727 4.727 4.602 0.125 RESID 134 (E): C 174.467 174.467 174.998 -0.531 RESID 134 (E): CA 54.922 54.922 54.970 -0.048 RESID 134 (E): CB 34.668 34.668 34.196 0.472 RESID 134 (E): H 9.412 9.412 8.789 0.623 RESID 135 (K): N 123.027 123.027 123.084 -0.057 RESID 135 (K): HA 4.957 4.957 4.814 0.143 RESID 135 (K): C 176.433 176.433 176.485 -0.052 RESID 135 (K): CA 55.789 55.789 57.132 -1.343 RESID 135 (K): CB 33.535 33.535 33.414 0.121 RESID 135 (K): H 8.790 8.790 8.619 0.171 RESID 136 (I): N 125.979 125.979 119.828 6.151 RESID 136 (I): HA 4.059 4.059 4.347 -0.288 RESID 136 (I): C 175.979 175.979 176.250 -0.271 RESID 136 (I): CA 61.403 61.403 62.156 -0.753 RESID 136 (I): CB 39.308 39.308 39.328 -0.020 RESID 136 (I): H 9.023 9.023 8.165 0.858 RESID 137 (D): N 128.442 128.442 119.028 9.414 RESID 137 (D): HA 4.285 4.285 4.824 -0.539 RESID 137 (D): C 176.425 176.425 177.019 -0.594 RESID 137 (D): CA 55.459 55.459 53.699 1.760 RESID 137 (D): CB 39.833 39.833 41.749 -1.916 RESID 137 (D): H 9.394 9.394 8.537 0.857 RESID 138 (G): N 102.670 102.670 107.070 -4.400 RESID 138 (G): C 173.883 173.883 174.326 -0.443 RESID 138 (G): CA 45.635 45.635 44.960 0.675 RESID 138 (G): H 8.532 8.532 8.099 0.433 RESID 139 (T): N 118.157 118.157 118.817 -0.660 RESID 139 (T): HA 4.536 4.536 4.596 -0.060 RESID 139 (T): C 172.950 172.950 173.930 -0.980 RESID 139 (T): CA 61.600 61.600 62.071 -0.471 RESID 139 (T): CB 71.414 71.414 69.928 1.486 RESID 139 (T): H 7.813 7.813 7.773 0.040 RESID 140 (E): N 123.684 123.684 126.149 -2.465 RESID 140 (E): HA 4.419 4.419 4.435 -0.016 RESID 140 (E): C 175.667 175.667 175.514 0.153 RESID 140 (E): CA 57.859 57.859 56.841 1.018 RESID 140 (E): CB 31.315 31.315 30.155 1.160 RESID 140 (E): H 8.806 8.806 8.867 -0.061 RESID 141 (Y): N 123.889 123.889 122.826 1.063 RESID 141 (Y): HA 4.773 4.773 5.294 -0.521 RESID 141 (Y): C 174.941 174.941 175.568 -0.627 RESID 141 (Y): CA 57.473 57.473 57.101 0.372 RESID 141 (Y): CB 41.317 41.317 42.326 -1.009 RESID 141 (Y): H 9.458 9.458 8.731 0.727 RESID 142 (I): N 122.580 122.580 121.059 1.521 RESID 142 (I): HA 4.879 4.879 5.121 -0.242 RESID 142 (I): C 175.246 175.246 174.391 0.855 RESID 142 (I): CA 57.969 57.969 59.003 -1.034 RESID 142 (I): CB 37.954 37.954 42.289 -4.335 RESID 142 (I): H 9.181 9.181 9.036 0.145 RESID 143 (T): N 118.894 118.894 120.941 -2.047 RESID 143 (T): HA 5.959 5.959 5.079 0.880 RESID 143 (T): C 174.140 174.140 173.317 0.823 RESID 143 (T): CA 58.448 58.448 59.294 -0.846 RESID 143 (T): CB 71.840 71.840 71.722 0.117 RESID 143 (T): H 9.312 9.312 9.019 0.293 RESID 144 (F): N 113.633 113.633 116.826 -3.193 RESID 144 (F): HA 5.289 5.289 5.422 -0.133 RESID 144 (F): C 173.728 173.728 174.179 -0.451 RESID 144 (F): CA 56.725 56.725 56.128 0.597 RESID 144 (F): CB 41.335 41.335 41.325 0.010 RESID 144 (F): H 8.548 8.548 7.569 0.979 RESID 145 (S): N 114.684 114.684 119.164 -4.480 RESID 145 (S): HA 5.515 5.515 4.605 0.910 RESID 145 (S): C 174.934 174.934 174.881 0.053 RESID 145 (S): CA 57.356 57.356 58.471 -1.115 RESID 145 (S): CB 65.118 65.118 63.488 1.630 RESID 145 (S): H 8.425 8.425 8.357 0.068 RESID 146 (G): N 111.303 111.303 112.856 -1.553 RESID 146 (G): C 173.182 173.182 173.642 -0.460 RESID 146 (G): CA 43.956 43.956 43.694 0.262 RESID 146 (G): H 9.069 9.069 8.759 0.310 RESID 147 (D): N 127.236 127.236 118.046 9.190 RESID 147 (D): HA 4.932 4.932 4.494 0.438 RESID 147 (D): C 175.280 175.280 175.539 -0.259 RESID 147 (D): CA 52.141 52.141 54.638 -2.497 RESID 147 (D): CB 45.216 45.216 41.672 3.544 RESID 147 (D): H 10.227 10.227 8.606 1.621 RESID 148 (K): N 118.854 118.854 120.781 -1.927 RESID 148 (K): HA 4.443 4.443 4.691 -0.248 RESID 148 (K): C 176.246 176.246 176.579 -0.333 RESID 148 (K): CA 56.733 56.733 54.876 1.857 RESID 148 (K): CB 33.737 33.737 32.685 1.052 RESID 148 (K): H 8.313 8.313 8.423 -0.110 RESID 149 (I): N 122.932 122.932 121.705 1.227 RESID 149 (I): HA 4.291 4.291 4.141 0.150 RESID 149 (I): C 177.632 177.632 175.498 2.134 RESID 149 (I): CA 59.410 59.410 60.590 -1.180 RESID 149 (I): CB 37.690 37.690 38.887 -1.197 RESID 149 (I): H 8.252 8.252 7.945 0.307 RESID 150 (K): N 128.757 128.757 120.943 7.814 RESID 150 (K): HA 3.986 3.986 4.425 -0.439 RESID 150 (K): C 176.862 176.862 176.721 0.141 RESID 150 (K): CA 58.351 58.351 56.526 1.825 RESID 150 (K): CB 32.996 32.996 32.551 0.445 RESID 150 (K): H 8.880 8.880 8.708 0.172 RESID 151 (N): N 117.661 117.661 116.080 1.581 RESID 151 (N): HA 4.463 4.463 4.779 -0.316 RESID 151 (N): C 174.654 174.654 174.928 -0.274 RESID 151 (N): CA 54.591 54.591 53.834 0.757 RESID 151 (N): CB 37.578 37.578 38.696 -1.118 RESID 151 (N): H 9.036 9.036 8.445 0.591 RESID 152 (S): N 112.891 112.891 114.496 -1.605 RESID 152 (S): HA 4.697 4.697 4.597 0.100 RESID 152 (S): C 175.168 175.168 174.182 0.986 RESID 152 (S): CA 57.309 57.309 58.631 -1.322 RESID 152 (S): CB 64.910 64.910 64.474 0.436 RESID 152 (S): H 7.879 7.879 7.948 -0.069 RESID 153 (G): N 112.014 112.014 111.045 0.969 RESID 153 (G): C 174.526 174.526 174.178 0.348 RESID 153 (G): CA 46.764 46.764 45.165 1.599 RESID 153 (G): H 8.666 8.666 7.843 0.823 RESID 154 (D): N 120.149 120.149 115.269 4.880 RESID 154 (D): HA 4.523 4.523 4.093 0.430 RESID 154 (D): C 175.522 175.522 175.498 0.024 RESID 154 (D): CA 54.241 54.241 55.529 -1.288 RESID 154 (D): CB 40.872 40.872 39.904 0.968 RESID 154 (D): H 8.466 8.466 8.756 -0.290 RESID 155 (K): N 120.808 120.808 117.311 3.497 RESID 155 (K): HA 4.328 4.328 4.566 -0.238 RESID 155 (K): C 175.608 175.608 175.805 -0.197 RESID 155 (K): CA 56.149 56.149 54.931 1.218 RESID 155 (K): CB 33.722 33.722 33.628 0.094 RESID 155 (K): H 7.734 7.734 8.127 -0.393 RESID 156 (V): N 116.562 116.562 114.466 2.096 RESID 156 (V): HA 4.750 4.750 4.868 -0.118 RESID 156 (V): C 175.889 175.889 175.811 0.078 RESID 156 (V): CA 59.173 59.173 59.248 -0.075 RESID 156 (V): CB 34.912 34.912 32.683 2.229 RESID 156 (V): H 7.950 7.950 8.346 -0.396 RESID 157 (A): N 125.977 125.977 128.305 -2.328 RESID 157 (A): HA 4.167 4.167 4.155 0.012 RESID 157 (A): C 176.522 176.522 176.231 0.291 RESID 157 (A): CA 52.288 52.288 52.362 -0.074 RESID 157 (A): CB 20.406 20.406 19.302 1.104 RESID 157 (A): H 7.906 7.906 8.820 -0.914 RESID 158 (E): N 120.197 120.197 123.782 -3.585 RESID 158 (E): HA 4.903 4.903 5.333 -0.430 RESID 158 (E): C 173.637 173.637 175.601 -1.964 RESID 158 (E): CA 56.047 56.047 54.388 1.659 RESID 158 (E): CB 35.003 35.003 34.045 0.958 RESID 158 (E): H 7.937 7.937 8.326 -0.389 RESID 159 (Y): N 118.334 118.334 119.928 -1.594 RESID 159 (Y): HA 5.565 5.565 5.326 0.239 RESID 159 (Y): C 174.450 174.450 173.997 0.453 RESID 159 (Y): CA 57.720 57.720 56.530 1.190 RESID 159 (Y): CB 43.959 43.959 43.480 0.479 RESID 159 (Y): H 8.459 8.459 7.731 0.728 RESID 160 (A): N 118.556 118.556 120.875 -2.319 RESID 160 (A): HA 5.504 5.504 5.173 0.331 RESID 160 (A): C 176.345 176.345 175.216 1.129 RESID 160 (A): CA 50.694 50.694 50.735 -0.041 RESID 160 (A): CB 22.957 22.957 21.879 1.078 RESID 160 (A): H 8.280 8.280 8.891 -0.611 RESID 161 (I): N 120.632 120.632 122.489 -1.857 RESID 161 (I): HA 4.499 4.499 4.675 -0.176 RESID 161 (I): C 174.583 174.583 175.826 -1.243 RESID 161 (I): CA 60.379 60.379 59.851 0.528 RESID 161 (I): CB 43.741 43.741 42.662 1.079 RESID 161 (I): H 9.219 9.219 8.936 0.283 RESID 162 (S): N 124.538 124.538 122.824 1.714 RESID 162 (S): HA 3.306 3.306 3.769 -0.463 RESID 162 (S): C 175.098 175.098 175.583 -0.485 RESID 162 (S): CA 59.065 59.065 58.338 0.727 RESID 162 (S): CB 62.811 62.811 62.364 0.447 RESID 162 (S): H 9.562 9.562 8.881 0.681 RESID 163 (L): N 130.239 130.239 128.311 1.928 RESID 163 (L): HA 4.091 4.091 4.007 0.084 RESID 163 (L): C 178.459 178.459 177.933 0.526 RESID 163 (L): CA 57.766 57.766 57.854 -0.088 RESID 163 (L): CB 42.654 42.654 42.031 0.623 RESID 163 (L): H 8.248 8.248 8.071 0.177 RESID 164 (E): N 118.517 118.517 117.608 0.909 RESID 164 (E): HA 3.839 3.839 3.949 -0.110 RESID 164 (E): C 179.254 179.254 179.047 0.207 RESID 164 (E): CA 59.285 59.285 59.382 -0.097 RESID 164 (E): CB 29.291 29.291 29.238 0.053 RESID 164 (E): H 8.652 8.652 7.847 0.805 RESID 165 (E): N 117.450 117.450 119.130 -1.680 RESID 165 (E): HA 3.904 3.904 4.160 -0.256 RESID 165 (E): C 179.324 179.324 178.753 0.571 RESID 165 (E): CA 59.294 59.294 57.854 1.440 RESID 165 (E): CB 30.232 30.232 29.857 0.375 RESID 165 (E): H 7.339 7.339 7.727 -0.388 RESID 166 (L): N 120.525 120.525 121.078 -0.553 RESID 166 (L): HA 3.781 3.781 4.037 -0.256 RESID 166 (L): C 178.581 178.581 178.735 -0.154 RESID 166 (L): CA 58.558 58.558 58.071 0.487 RESID 166 (L): CB 41.547 41.547 41.939 -0.392 RESID 166 (L): H 7.582 7.582 7.970 -0.388 RESID 167 (K): N 118.242 118.242 118.452 -0.210 RESID 167 (K): HA 3.701 3.701 3.745 -0.044 RESID 167 (K): C 178.673 178.673 178.737 -0.064 RESID 167 (K): CA 60.131 60.131 59.871 0.260 RESID 167 (K): CB 32.475 32.475 32.016 0.459 RESID 167 (K): H 8.759 8.759 8.200 0.559 RESID 168 (K): N 115.185 115.185 117.306 -2.121 RESID 168 (K): HA 3.900 3.900 4.006 -0.106 RESID 168 (K): C 176.750 176.750 177.962 -1.212 RESID 168 (K): CA 58.332 58.332 58.447 -0.115 RESID 168 (K): CB 32.509 32.509 31.766 0.743 RESID 168 (K): H 7.492 7.492 7.788 -0.296 RESID 169 (N): N 113.491 113.491 112.889 0.602 RESID 169 (N): HA 4.272 4.272 4.520 -0.248 RESID 169 (N): C 174.680 174.680 175.221 -0.541 RESID 169 (N): CA 54.678 54.678 52.798 1.880 RESID 169 (N): CB 40.335 40.335 39.658 0.677 RESID 169 (N): H 6.740 6.740 7.948 -1.208 RESID 170 (L): N 119.584 119.584 121.108 -1.524 RESID 170 (L): HA 4.107 4.107 4.400 -0.293 RESID 170 (L): C 173.992 173.992 176.416 -2.424 RESID 170 (L): CA 54.219 54.219 55.306 -1.087 RESID 170 (L): CB 41.488 41.488 43.000 -1.512 RESID 170 (L): H 7.686 7.686 7.427 0.259 N HA C CA CB H RESID 23 (H): -2.799 -1.158 1.632 1.746 -1.531 -0.541 RESID 24 (T): -0.248 -0.418 1.276 -0.326 -0.395 -0.437 RESID 25 (S): -0.439 -0.707 1.670 0.685 -0.753 -0.328 RESID 26 (Y): 1.611 -0.446 2.227 0.149 -1.505 0.166 RESID 27 (D): 0.382 -0.518 1.915 0.273 -1.886 -0.849 RESID 28 (E): -0.159 -0.732 1.889 1.417 -2.543 -0.259 RESID 29 (Q): -0.388 -0.288 2.255 0.551 -0.667 -0.202 RESID 30 (S): -1.699 -0.665 2.337 0.766 -0.697 -0.612 RESID 31 (S): 0.651 -0.764 2.592 1.058 -0.940 -0.525 RESID 32 (G): 0.860 ----- 2.057 0.501 ----- -0.224 RESID 33 (E): 0.544 -0.736 1.570 0.645 -1.546 -0.634 RESID 34 (S): -1.419 -0.497 1.579 0.876 -0.461 -0.045 RESID 35 (K): 0.642 -0.203 0.878 0.166 0.024 0.061 RESID 36 (V): 2.600 -0.359 0.321 0.897 2.043 0.389 RESID 37 (K): 0.863 -0.240 0.278 0.973 -2.096 0.192 RESID 38 (K): 2.861 0.141 -0.999 -0.397 0.613 0.177 RESID 39 (I): 0.869 0.169 -1.571 -0.310 0.075 -0.261 RESID 40 (E): 2.106 0.259 0.364 -2.312 2.348 0.885 RESID 41 (F): 4.173 0.128 -2.722 -0.781 0.757 0.688 RESID 42 (S): 3.059 -0.177 0.702 -0.510 -2.457 0.830 RESID 43 (K): 2.431 0.493 0.690 0.246 -1.686 0.313 RESID 44 (F): 5.360 0.020 -1.354 -0.418 -0.325 0.113 RESID 45 (T): -2.038 0.288 0.375 -0.369 -0.241 0.126 RESID 46 (V): -1.067 0.179 -0.360 -0.066 0.023 0.632 RESID 47 (K): 1.095 0.514 0.217 -1.006 -0.659 0.101 RESID 48 (I): 0.116 0.439 -0.058 -1.232 1.231 0.909 RESID 49 (K): 0.772 -0.023 0.730 1.038 0.909 0.335 RESID 50 (N): -1.082 0.320 -0.303 -0.663 -0.032 -0.037 RESID 51 (K): -0.571 0.049 0.686 -0.628 1.000 -0.873 RESID 52 (D): -2.351 -0.122 0.463 -2.172 -1.162 0.529 RESID 53 (K): -3.006 -0.032 -0.128 0.193 -0.525 -0.303 RESID 54 (S): 1.742 0.039 -0.994 -0.034 0.768 0.233 RESID 55 (G): -1.866 ----- 0.327 -0.596 ----- 0.110 RESID 56 (N): 1.872 0.119 0.813 -0.069 -1.405 0.512 RESID 57 (W): 0.501 -0.090 -0.010 0.234 0.239 0.419 RESID 58 (T): -0.750 0.000 -0.447 -0.282 -0.205 0.446 RESID 59 (D): -1.293 0.004 -0.009 1.807 -0.984 -0.084 RESID 60 (L): 1.154 -0.045 0.118 1.312 -1.244 0.414 RESID 61 (G): -1.022 ----- -0.969 1.131 ----- -0.225 RESID 62 (D): 3.537 -0.000 -0.523 -0.589 -1.521 0.954 RESID 63 (L): 1.642 0.303 -0.554 -0.850 -0.288 0.747 RESID 64 (V): -0.899 0.289 0.283 -1.010 2.189 0.285 RESID 65 (V): 0.670 0.099 -1.247 0.305 1.793 0.339 RESID 66 (R): -4.368 0.722 -0.599 -1.045 2.898 -0.226 RESID 67 (K): -1.952 0.030 -0.133 0.293 -0.084 0.733 RESID 68 (E): 4.532 0.405 -2.032 -1.430 1.694 0.151 RESID 69 (E): 0.979 -0.348 -0.262 1.669 -0.841 0.054 RESID 70 (N): -4.910 -0.002 -0.042 -0.489 1.178 -0.280 RESID 71 (G): 2.474 ----- 1.029 0.352 ----- 1.398 RESID 72 (I): 0.866 0.272 -0.306 -0.535 1.927 0.204 RESID 73 (D): 0.539 0.177 0.105 0.581 0.352 0.243 RESID 74 (T): -3.511 0.355 -0.048 -0.504 -0.223 -0.229 RESID 75 (G): 2.795 ----- -1.184 -0.365 ----- 0.869 RESID 76 (L): -0.399 0.323 -0.052 -1.332 2.082 0.233 RESID 77 (N): 0.660 0.433 0.212 -0.722 -0.903 0.343 RESID 78 (A): 2.613 0.153 -0.334 0.738 0.252 0.331 RESID 79 (G): 6.903 ----- 0.485 1.761 ----- 0.157 RESID 80 (G): 0.026 ----- 0.258 0.254 ----- 0.560 RESID 81 (H): 1.120 -0.212 0.792 -0.092 1.840 0.166 RESID 82 (S): 3.074 0.216 0.947 -0.588 -2.469 0.496 RESID 83 (A): 2.821 0.034 0.641 -0.778 1.407 -0.469 RESID 84 (T): 1.960 -0.074 -1.289 0.763 0.376 0.087 RESID 85 (F): 6.223 0.311 2.399 1.036 -2.177 0.994 RESID 86 (F): -0.030 0.191 0.046 1.704 0.153 -0.217 RESID 87 (S): 1.440 0.200 -0.044 -0.136 0.273 0.097 RESID 88 (L): 1.450 0.017 0.046 1.308 -0.842 0.211 RESID 89 (E): 1.608 0.152 -0.483 0.356 1.413 0.196 RESID 90 (E): -0.399 -0.047 -0.100 -0.614 -0.093 -0.574 RESID 91 (E): -2.695 0.017 0.030 0.968 -0.051 0.341 RESID 92 (V): 1.915 0.087 -0.758 -0.685 0.316 -0.093 RESID 93 (V): -0.892 -0.325 -1.113 0.463 0.334 0.020 RESID 94 (N): 0.475 -0.054 1.019 0.813 -0.265 -0.374 RESID 95 (N): -0.113 0.194 -1.214 0.252 1.007 0.669 RESID 96 (F): -0.757 -0.853 -1.791 -0.174 -0.014 -0.012 RESID 97 (V): -2.563 -0.112 -0.644 0.469 0.568 0.310 RESID 98 (K): -0.847 -0.188 -0.633 -0.332 0.149 -0.650 RESID 99 (V): 2.824 -0.497 2.888 0.569 -0.019 0.917 RESID 100 (M): 0.465 -0.163 -1.771 -1.321 -2.248 0.376 RESID 101 (T): -10.518 0.002 0.327 -1.645 0.477 -0.618 RESID 102 (E): -4.468 -0.020 1.515 0.605 -0.500 -0.231 RESID 103 (G): 2.507 ----- -1.994 -1.494 ----- 0.288 RESID 104 (G): 1.110 ----- -0.211 -0.159 ----- 0.105 RESID 105 (S): -0.009 0.534 0.356 -1.057 1.537 0.568 RESID 106 (F): -5.264 0.038 -3.342 -0.125 -1.149 0.575 RESID 107 (K): -1.782 -0.336 -0.719 -0.594 0.469 -0.419 RESID 108 (T): 1.068 -0.202 -0.999 0.775 -1.625 -0.794 RESID 109 (S): -0.846 0.268 2.215 -2.316 -0.989 0.287 RESID 110 (L): 5.988 -0.253 0.052 0.456 0.240 -0.871 RESID 111 (Y): 1.107 -0.505 -1.240 1.111 0.851 0.059 RESID 112 (Y): -3.824 0.007 -0.047 -0.647 0.623 -0.520 RESID 113 (G): -0.437 ----- -1.648 1.472 ----- -0.687 RESID 114 (Y): -1.217 0.318 -0.469 -4.676 0.914 0.471 RESID 115 (K): -1.740 -0.187 -0.592 1.665 0.415 -2.306 RESID 116 (E): 1.812 0.284 1.361 -0.920 1.923 -0.998 RESID 117 (E): 4.011 ----- 2.413 2.175 -0.150 0.164 RESID 118 (Q): 3.199 -0.492 0.026 1.310 -1.787 0.260 RESID 119 (S): -2.404 -0.263 -0.634 -1.510 0.905 0.131 RESID 120 (V): 1.402 0.009 -1.887 0.821 0.739 -0.905 RESID 121 (I): -1.141 0.222 -0.098 -0.572 -0.910 -0.762 RESID 122 (N): 0.949 0.016 1.620 0.674 -1.364 0.479 RESID 123 (G): 2.740 ----- 0.683 0.197 ----- 0.063 RESID 124 (I): -4.729 0.193 0.242 -0.471 2.153 0.616 RESID 125 (Q): -1.703 0.212 0.246 -0.871 1.101 0.004 RESID 126 (N): 1.708 0.406 -0.453 -0.351 -0.164 -0.667 RESID 127 (K): -2.393 -0.135 0.418 -0.564 -0.091 -0.456 RESID 128 (E): 5.403 0.132 -0.940 -0.354 0.482 0.355 RESID 129 (I): 1.121 -0.155 -1.130 -0.141 -2.090 0.624 RESID 130 (I): -1.959 0.204 1.181 -0.477 1.331 -0.588 RESID 131 (T): -0.549 0.409 0.062 -1.973 0.779 0.596 RESID 132 (K): -1.439 -0.022 0.029 -0.380 0.362 0.284 RESID 133 (I): -1.913 0.366 0.110 -0.444 -0.012 -0.198 RESID 134 (E): 0.357 0.125 -0.531 -0.048 0.472 0.623 RESID 135 (K): -0.057 0.143 -0.052 -1.343 0.121 0.171 RESID 136 (I): 6.151 -0.288 -0.271 -0.753 -0.020 0.858 RESID 137 (D): 9.414 -0.539 -0.594 1.760 -1.916 0.857 RESID 138 (G): -4.400 ----- -0.443 0.675 ----- 0.433 RESID 139 (T): -0.660 -0.060 -0.980 -0.471 1.486 0.040 RESID 140 (E): -2.465 -0.016 0.153 1.018 1.160 -0.061 RESID 141 (Y): 1.063 -0.521 -0.627 0.372 -1.009 0.727 RESID 142 (I): 1.521 -0.242 0.855 -1.034 -4.335 0.145 RESID 143 (T): -2.047 0.880 0.823 -0.846 0.117 0.293 RESID 144 (F): -3.193 -0.133 -0.451 0.597 0.010 0.979 RESID 145 (S): -4.480 0.910 0.053 -1.115 1.630 0.068 RESID 146 (G): -1.553 ----- -0.460 0.262 ----- 0.310 RESID 147 (D): 9.190 0.438 -0.259 -2.497 3.544 1.621 RESID 148 (K): -1.927 -0.248 -0.333 1.857 1.052 -0.110 RESID 149 (I): 1.227 0.150 2.134 -1.180 -1.197 0.307 RESID 150 (K): 7.814 -0.439 0.141 1.825 0.445 0.172 RESID 151 (N): 1.581 -0.316 -0.274 0.757 -1.118 0.591 RESID 152 (S): -1.605 0.100 0.986 -1.322 0.436 -0.069 RESID 153 (G): 0.969 ----- 0.348 1.599 ----- 0.823 RESID 154 (D): 4.880 0.430 0.024 -1.288 0.968 -0.290 RESID 155 (K): 3.497 -0.238 -0.197 1.218 0.094 -0.393 RESID 156 (V): 2.096 -0.118 0.078 -0.075 2.229 -0.396 RESID 157 (A): -2.328 0.012 0.291 -0.074 1.104 -0.914 RESID 158 (E): -3.585 -0.430 -1.964 1.659 0.958 -0.389 RESID 159 (Y): -1.594 0.239 0.453 1.190 0.479 0.728 RESID 160 (A): -2.319 0.331 1.129 -0.041 1.078 -0.611 RESID 161 (I): -1.857 -0.176 -1.243 0.528 1.079 0.283 RESID 162 (S): 1.714 -0.463 -0.485 0.727 0.447 0.681 RESID 163 (L): 1.928 0.084 0.526 -0.088 0.623 0.177 RESID 164 (E): 0.909 -0.110 0.207 -0.097 0.053 0.805 RESID 165 (E): -1.680 -0.256 0.571 1.440 0.375 -0.388 RESID 166 (L): -0.553 -0.256 -0.154 0.487 -0.392 -0.388 RESID 167 (K): -0.210 -0.044 -0.064 0.260 0.459 0.559 RESID 168 (K): -2.121 -0.106 -1.212 -0.115 0.743 -0.296 RESID 169 (N): 0.602 -0.248 -0.541 1.880 0.677 -1.208 RESID 170 (L): -1.524 -0.293 -2.424 -1.087 -1.512 0.259 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 149 Average Difference: -0.296 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 162 Average Difference: 0.009 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 149 Average Difference: -0.049 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 149 Average Difference: -0.013 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 135 Average Difference: -0.056 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 149 Average Difference: -0.085 +/- 0.553 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 120.752 0.906 RESID 22 (I): HA 4.102 4.102 4.412 -0.310 RESID 22 (I): C 175.789 175.789 175.727 0.062 RESID 22 (I): CA 61.047 61.047 60.614 0.433 RESID 22 (I): CB 38.686 38.686 38.657 0.029 RESID 22 (I): H 8.103 8.103 8.093 0.010 RESID 23 (H): N 122.480 122.480 117.620 4.860 RESID 23 (H): HA 3.938 3.938 4.354 -0.416 RESID 23 (H): C 174.955 174.955 174.814 0.141 RESID 23 (H): CA 57.516 57.516 56.431 1.085 RESID 23 (H): CB 30.708 30.708 27.974 2.734 RESID 23 (H): H 8.341 8.341 8.351 -0.010 RESID 24 (T): N 117.908 117.908 113.178 4.730 RESID 24 (T): HA 4.341 4.341 4.597 -0.256 RESID 24 (T): C 174.238 174.238 174.716 -0.478 RESID 24 (T): CA 61.563 61.563 61.965 -0.402 RESID 24 (T): CB 70.142 70.142 69.770 0.372 RESID 24 (T): H 8.413 8.413 8.122 0.291 RESID 25 (S): N 117.761 117.761 117.953 -0.192 RESID 25 (S): HA 4.414 4.414 4.752 -0.338 RESID 25 (S): C 174.211 174.211 172.855 1.356 RESID 25 (S): CA 58.373 58.373 58.018 0.355 RESID 25 (S): CB 63.763 63.763 64.206 -0.443 RESID 25 (S): H 8.363 8.363 8.277 0.086 RESID 26 (Y): N 122.174 122.174 122.965 -0.791 RESID 26 (Y): HA 4.515 4.515 4.636 -0.121 RESID 26 (Y): C 175.548 175.548 173.832 1.716 RESID 26 (Y): CA 58.225 58.225 57.659 0.566 RESID 26 (Y): CB 38.624 38.624 40.711 -2.087 RESID 26 (Y): H 8.183 8.183 8.484 -0.301 RESID 27 (D): N 121.396 121.396 122.700 -1.304 RESID 27 (D): HA 4.524 4.524 4.642 -0.118 RESID 27 (D): C 176.236 176.236 174.796 1.440 RESID 27 (D): CA 54.333 54.333 53.568 0.765 RESID 27 (D): CB 41.282 41.282 41.959 -0.677 RESID 27 (D): H 8.141 8.141 7.897 0.244 RESID 28 (E): N 121.436 121.436 118.575 2.861 RESID 28 (E): HA 4.167 4.167 4.432 -0.265 RESID 28 (E): C 176.890 176.890 175.063 1.827 RESID 28 (E): CA 57.175 57.175 55.853 1.322 RESID 28 (E): CB 30.065 30.065 31.993 -1.928 RESID 28 (E): H 8.246 8.246 8.335 -0.089 RESID 29 (Q): N 120.268 120.268 120.525 -0.257 RESID 29 (Q): HA 4.314 4.314 4.690 -0.376 RESID 29 (Q): C 176.375 176.375 174.991 1.384 RESID 29 (Q): CA 56.269 56.269 55.815 0.455 RESID 29 (Q): CB 29.196 29.196 28.822 0.374 RESID 29 (Q): H 8.338 8.338 8.648 -0.310 RESID 30 (S): N 116.345 116.345 118.203 -1.858 RESID 30 (S): HA 4.423 4.423 4.695 -0.272 RESID 30 (S): C 174.837 174.837 173.647 1.190 RESID 30 (S): CA 58.527 58.527 57.259 1.268 RESID 30 (S): CB 63.711 63.711 63.700 0.011 RESID 30 (S): H 8.237 8.237 8.193 0.044 RESID 31 (S): N 117.653 117.653 117.102 0.551 RESID 31 (S): HA 4.428 4.428 4.778 -0.350 RESID 31 (S): C 175.167 175.167 173.957 1.210 RESID 31 (S): CA 58.667 58.667 58.030 0.637 RESID 31 (S): CB 63.791 63.791 63.492 0.299 RESID 31 (S): H 8.316 8.316 8.372 -0.056 RESID 32 (G): N 110.668 110.668 110.674 -0.006 RESID 32 (G): C 174.269 174.269 173.517 0.752 RESID 32 (G): CA 45.428 45.428 45.653 -0.224 RESID 32 (G): H 8.376 8.376 8.083 0.293 RESID 33 (E): N 120.671 120.671 121.133 -0.462 RESID 33 (E): HA 4.266 4.266 4.287 -0.021 RESID 33 (E): C 176.648 176.648 175.635 1.013 RESID 33 (E): CA 56.632 56.632 57.768 -1.136 RESID 33 (E): CB 30.338 30.338 30.024 0.314 RESID 33 (E): H 8.237 8.237 8.423 -0.186 RESID 34 (S): N 116.984 116.984 116.805 0.179 RESID 34 (S): HA 4.381 4.381 4.632 -0.251 RESID 34 (S): C 174.615 174.615 173.240 1.375 RESID 34 (S): CA 58.433 58.433 57.550 0.883 RESID 34 (S): CB 63.598 63.598 65.285 -1.687 RESID 34 (S): H 8.366 8.366 8.471 -0.105 RESID 35 (K): N 123.586 123.586 123.146 0.440 RESID 35 (K): HA 4.321 4.321 4.473 -0.152 RESID 35 (K): C 176.366 176.366 175.347 1.019 RESID 35 (K): CA 56.170 56.170 56.819 -0.649 RESID 35 (K): CB 32.986 32.986 33.064 -0.078 RESID 35 (K): H 8.329 8.329 8.515 -0.186 RESID 36 (V): N 121.344 121.344 119.833 1.511 RESID 36 (V): HA 4.015 4.015 4.247 -0.232 RESID 36 (V): C 175.747 175.747 174.915 0.832 RESID 36 (V): CA 62.238 62.238 62.169 0.069 RESID 36 (V): CB 32.774 32.774 30.891 1.883 RESID 36 (V): H 8.030 8.030 8.257 -0.227 RESID 37 (K): N 126.769 126.769 121.123 5.646 RESID 37 (K): HA 4.281 4.281 4.491 -0.210 RESID 37 (K): C 175.867 175.867 174.855 1.012 RESID 37 (K): CA 56.033 56.033 54.623 1.410 RESID 37 (K): CB 33.117 33.117 35.932 -2.815 RESID 37 (K): H 8.378 8.378 7.587 0.791 RESID 38 (K): N 124.778 124.778 120.662 4.116 RESID 38 (K): HA 4.317 4.317 4.149 0.168 RESID 38 (K): C 176.011 176.011 176.305 -0.294 RESID 38 (K): CA 56.002 56.002 56.920 -0.918 RESID 38 (K): CB 33.440 33.440 31.715 1.724 RESID 38 (K): H 8.401 8.401 8.314 0.087 RESID 39 (I): N 123.440 123.440 123.598 -0.158 RESID 39 (I): HA 4.209 4.209 4.198 0.011 RESID 39 (I): C 176.063 176.063 177.284 -1.221 RESID 39 (I): CA 60.170 60.170 58.266 1.904 RESID 39 (I): CB 37.911 37.911 39.102 -1.191 RESID 39 (I): H 8.314 8.314 8.516 -0.202 RESID 40 (E): N 126.731 126.731 123.032 3.699 RESID 40 (E): HA 4.370 4.370 4.011 0.359 RESID 40 (E): C 176.397 176.397 176.181 0.216 RESID 40 (E): CA 56.399 56.399 57.310 -0.911 RESID 40 (E): CB 31.460 31.460 29.350 2.110 RESID 40 (E): H 9.424 9.424 8.363 1.061 RESID 41 (F): N 119.386 119.386 119.851 -0.465 RESID 41 (F): HA 4.724 4.724 4.620 0.104 RESID 41 (F): C 173.027 173.027 177.315 -4.288 RESID 41 (F): CA 57.370 57.370 57.005 0.365 RESID 41 (F): CB 39.458 39.458 39.183 0.275 RESID 41 (F): H 8.032 8.032 7.338 0.694 RESID 42 (S): N 114.993 114.993 115.611 -0.618 RESID 42 (S): HA 4.608 4.608 4.317 0.291 RESID 42 (S): C 174.066 174.066 173.849 0.217 RESID 42 (S): CA 58.585 58.585 60.257 -1.672 RESID 42 (S): CB 64.154 64.154 62.972 1.182 RESID 42 (S): H 8.968 8.968 8.611 0.357 RESID 43 (K): N 121.540 121.540 118.980 2.560 RESID 43 (K): HA 5.561 5.561 4.641 0.920 RESID 43 (K): C 174.981 174.981 176.344 -1.363 RESID 43 (K): CA 55.952 55.952 56.276 -0.324 RESID 43 (K): CB 34.829 34.829 33.162 1.667 RESID 43 (K): H 8.154 8.154 7.615 0.539 RESID 44 (F): N 120.529 120.529 118.493 2.036 RESID 44 (F): HA 5.003 5.003 5.015 -0.012 RESID 44 (F): C 171.621 171.621 173.643 -2.022 RESID 44 (F): CA 56.626 56.626 55.696 0.930 RESID 44 (F): CB 41.101 41.101 41.826 -0.725 RESID 44 (F): H 8.627 8.627 8.411 0.216 RESID 45 (T): N 115.105 115.105 115.099 0.006 RESID 45 (T): HA 5.436 5.436 5.293 0.143 RESID 45 (T): C 173.915 173.915 173.377 0.538 RESID 45 (T): CA 60.837 60.837 61.453 -0.615 RESID 45 (T): CB 71.049 71.049 72.344 -1.295 RESID 45 (T): H 8.543 8.543 8.483 0.060 RESID 46 (V): N 119.111 119.111 117.201 1.910 RESID 46 (V): HA 4.863 4.863 4.681 0.182 RESID 46 (V): C 174.146 174.146 174.818 -0.672 RESID 46 (V): CA 58.535 58.535 58.838 -0.303 RESID 46 (V): CB 35.375 35.375 34.948 0.427 RESID 46 (V): H 9.026 9.026 8.236 0.790 RESID 47 (K): N 122.674 122.674 123.252 -0.578 RESID 47 (K): HA 4.841 4.841 4.212 0.629 RESID 47 (K): C 176.640 176.640 176.105 0.535 RESID 47 (K): CA 56.289 56.289 57.689 -1.400 RESID 47 (K): CB 32.381 32.381 32.474 -0.092 RESID 47 (K): H 8.704 8.704 8.627 0.077 RESID 48 (I): N 120.567 120.567 123.882 -3.315 RESID 48 (I): HA 5.294 5.294 5.107 0.187 RESID 48 (I): C 173.674 173.674 174.047 -0.373 RESID 48 (I): CA 59.008 59.008 59.515 -0.507 RESID 48 (I): CB 43.394 43.394 42.192 1.202 RESID 48 (I): H 8.766 8.766 7.809 0.957 RESID 49 (K): N 127.284 127.284 126.727 0.557 RESID 49 (K): HA 5.196 5.196 5.187 0.009 RESID 49 (K): C 175.526 175.526 174.870 0.656 RESID 49 (K): CA 55.400 55.400 54.355 1.046 RESID 49 (K): CB 37.556 37.556 36.620 0.936 RESID 49 (K): H 9.294 9.294 8.905 0.389 RESID 50 (N): N 117.843 117.843 118.648 -0.805 RESID 50 (N): HA 5.855 5.855 5.558 0.297 RESID 50 (N): C 173.939 173.939 174.052 -0.113 RESID 50 (N): CA 51.276 51.276 51.960 -0.684 RESID 50 (N): CB 42.636 42.636 42.749 -0.113 RESID 50 (N): H 9.292 9.292 9.329 -0.037 RESID 51 (K): N 120.763 120.763 120.808 -0.045 RESID 51 (K): HA 4.360 4.360 4.444 -0.084 RESID 51 (K): C 176.971 176.971 176.096 0.875 RESID 51 (K): CA 55.522 55.522 55.896 -0.374 RESID 51 (K): CB 33.837 33.837 33.176 0.661 RESID 51 (K): H 7.272 7.272 8.186 -0.914 RESID 52 (D): N 124.813 124.813 126.645 -1.832 RESID 52 (D): HA 4.494 4.494 4.670 -0.176 RESID 52 (D): C 178.348 178.348 177.830 0.518 RESID 52 (D): CA 52.399 52.399 53.991 -1.592 RESID 52 (D): CB 41.332 41.332 42.668 -1.336 RESID 52 (D): H 8.619 8.619 8.242 0.377 RESID 53 (K): N 117.379 117.379 119.905 -2.526 RESID 53 (K): HA 4.006 4.006 4.045 -0.039 RESID 53 (K): C 177.515 177.515 177.654 -0.139 RESID 53 (K): CA 58.901 58.901 58.962 -0.062 RESID 53 (K): CB 31.852 31.852 32.323 -0.471 RESID 53 (K): H 8.288 8.288 8.614 -0.326 RESID 54 (S): N 115.138 115.138 113.414 1.724 RESID 54 (S): HA 4.451 4.451 4.463 -0.012 RESID 54 (S): C 173.965 173.965 174.690 -0.725 RESID 54 (S): CA 58.442 58.442 57.824 0.618 RESID 54 (S): CB 63.953 63.953 63.201 0.752 RESID 54 (S): H 8.060 8.060 7.823 0.237 RESID 55 (G): N 108.958 108.958 110.196 -1.238 RESID 55 (G): C 173.128 173.128 172.727 0.401 RESID 55 (G): CA 45.019 45.019 45.323 -0.304 RESID 55 (G): H 7.965 7.965 7.941 0.024 RESID 56 (N): N 119.113 119.113 115.206 3.907 RESID 56 (N): HA 4.671 4.671 4.528 0.143 RESID 56 (N): C 175.110 175.110 174.459 0.651 RESID 56 (N): CA 51.917 51.917 50.978 0.939 RESID 56 (N): CB 39.826 39.826 40.567 -0.741 RESID 56 (N): H 8.140 8.140 7.406 0.734 RESID 57 (W): N 123.338 123.338 122.897 0.441 RESID 57 (W): HA 4.710 4.710 4.860 -0.150 RESID 57 (W): C 176.939 176.939 176.604 0.335 RESID 57 (W): CA 57.354 57.354 56.904 0.450 RESID 57 (W): CB 30.127 30.127 29.775 0.352 RESID 57 (W): H 8.585 8.585 8.252 0.333 RESID 58 (T): N 119.326 119.326 119.767 -0.441 RESID 58 (T): HA 4.672 4.672 4.779 -0.107 RESID 58 (T): C 172.866 172.866 173.881 -1.015 RESID 58 (T): CA 60.382 60.382 60.397 -0.015 RESID 58 (T): CB 71.617 71.617 71.159 0.458 RESID 58 (T): H 9.531 9.531 9.145 0.386 RESID 59 (D): N 124.683 124.683 126.270 -1.587 RESID 59 (D): HA 4.471 4.471 4.455 0.016 RESID 59 (D): C 175.085 175.085 174.816 0.269 RESID 59 (D): CA 57.143 57.143 55.204 1.939 RESID 59 (D): CB 40.513 40.513 41.258 -0.745 RESID 59 (D): H 8.569 8.569 8.725 -0.156 RESID 60 (L): N 125.831 125.831 124.597 1.234 RESID 60 (L): HA 4.624 4.624 4.485 0.139 RESID 60 (L): C 175.696 175.696 175.545 0.151 RESID 60 (L): CA 55.849 55.849 54.638 1.211 RESID 60 (L): CB 43.167 43.167 44.542 -1.375 RESID 60 (L): H 8.686 8.686 8.272 0.414 RESID 61 (G): N 103.452 103.452 104.887 -1.435 RESID 61 (G): C 171.024 171.024 172.548 -1.524 RESID 61 (G): CA 46.548 46.548 45.491 1.057 RESID 61 (G): H 7.371 7.371 7.688 -0.317 RESID 62 (D): N 123.647 123.647 120.768 2.879 RESID 62 (D): HA 5.339 5.339 5.389 -0.050 RESID 62 (D): C 173.343 173.343 173.624 -0.281 RESID 62 (D): CA 53.103 53.103 53.953 -0.850 RESID 62 (D): CB 44.155 44.155 45.814 -1.659 RESID 62 (D): H 8.531 8.531 8.145 0.386 RESID 63 (L): N 125.040 125.040 123.782 1.258 RESID 63 (L): HA 5.013 5.013 4.701 0.312 RESID 63 (L): C 174.579 174.579 175.150 -0.571 RESID 63 (L): CA 52.944 52.944 53.797 -0.853 RESID 63 (L): CB 44.403 44.403 44.540 -0.137 RESID 63 (L): H 9.674 9.674 8.811 0.863 RESID 64 (V): N 128.001 128.001 128.848 -0.847 RESID 64 (V): HA 4.429 4.429 4.227 0.202 RESID 64 (V): C 175.506 175.506 175.277 0.229 RESID 64 (V): CA 60.930 60.930 61.991 -1.061 RESID 64 (V): CB 32.657 32.657 30.600 2.057 RESID 64 (V): H 9.380 9.380 9.098 0.282 RESID 65 (V): N 130.035 130.035 129.352 0.683 RESID 65 (V): HA 3.971 3.971 3.905 0.066 RESID 65 (V): C 173.633 173.633 175.095 -1.462 RESID 65 (V): CA 61.631 61.631 61.090 0.541 RESID 65 (V): CB 31.282 31.282 29.272 2.010 RESID 65 (V): H 8.912 8.912 8.484 0.428 RESID 66 (R): N 124.079 124.079 129.246 -5.167 RESID 66 (R): HA 5.049 5.049 4.275 0.774 RESID 66 (R): C 174.282 174.282 175.253 -0.971 RESID 66 (R): CA 54.517 54.517 55.538 -1.021 RESID 66 (R): CB 34.148 34.148 30.401 3.747 RESID 66 (R): H 8.679 8.679 8.746 -0.067 RESID 67 (K): N 125.614 125.614 126.019 -0.405 RESID 67 (K): HA 4.449 4.449 4.192 0.257 RESID 67 (K): C 175.724 175.724 176.232 -0.508 RESID 67 (K): CA 55.211 55.211 56.842 -1.631 RESID 67 (K): CB 31.952 31.952 32.495 -0.543 RESID 67 (K): H 8.728 8.728 8.594 0.134 RESID 68 (E): N 129.498 129.498 124.933 4.565 RESID 68 (E): HA 4.644 4.644 4.547 0.097 RESID 68 (E): C 175.458 175.458 177.404 -1.946 RESID 68 (E): CA 54.342 54.342 54.839 -0.497 RESID 68 (E): CB 31.929 31.929 31.061 0.868 RESID 68 (E): H 8.108 8.108 8.005 0.103 RESID 69 (E): N 120.256 120.256 120.462 -0.206 RESID 69 (E): HA 3.861 3.861 4.160 -0.299 RESID 69 (E): C 177.059 177.059 176.220 0.839 RESID 69 (E): CA 59.739 59.739 57.965 1.774 RESID 69 (E): CB 29.169 29.169 29.874 -0.705 RESID 69 (E): H 8.739 8.739 8.710 0.029 RESID 70 (N): N 113.475 113.475 116.769 -3.294 RESID 70 (N): HA 4.857 4.857 4.879 -0.022 RESID 70 (N): C 174.568 174.568 174.114 0.454 RESID 70 (N): CA 51.934 51.934 52.714 -0.780 RESID 70 (N): CB 39.441 39.441 38.955 0.486 RESID 70 (N): H 7.939 7.939 8.144 -0.205 RESID 71 (G): N 109.686 109.686 107.337 2.349 RESID 71 (G): C 173.129 173.129 171.850 1.279 RESID 71 (G): CA 44.846 44.846 44.659 0.187 RESID 71 (G): H 8.828 8.828 7.409 1.419 RESID 72 (I): N 121.127 121.127 119.899 1.228 RESID 72 (I): HA 4.843 4.843 4.506 0.337 RESID 72 (I): C 173.362 173.362 173.427 -0.065 RESID 72 (I): CA 59.636 59.636 60.133 -0.497 RESID 72 (I): CB 43.589 43.589 42.175 1.414 RESID 72 (I): H 8.128 8.128 8.107 0.021 RESID 73 (D): N 126.315 126.315 125.468 0.847 RESID 73 (D): HA 5.167 5.167 4.958 0.209 RESID 73 (D): C 174.750 174.750 174.604 0.146 RESID 73 (D): CA 53.162 53.162 52.605 0.557 RESID 73 (D): CB 44.978 44.978 44.605 0.374 RESID 73 (D): H 8.772 8.772 8.636 0.136 RESID 74 (T): N 113.015 113.015 116.733 -3.718 RESID 74 (T): HA 5.572 5.572 5.201 0.371 RESID 74 (T): C 173.614 173.614 173.872 -0.258 RESID 74 (T): CA 58.733 58.733 59.232 -0.499 RESID 74 (T): CB 71.012 71.012 70.972 0.040 RESID 74 (T): H 8.347 8.347 8.674 -0.327 RESID 75 (G): N 112.492 112.492 110.342 2.150 RESID 75 (G): C 170.952 170.952 172.101 -1.149 RESID 75 (G): CA 44.249 44.249 44.576 -0.327 RESID 75 (G): H 9.259 9.259 8.639 0.620 RESID 76 (L): N 125.155 125.155 125.628 -0.473 RESID 76 (L): HA 4.938 4.938 4.577 0.361 RESID 76 (L): C 174.874 174.874 174.949 -0.075 RESID 76 (L): CA 53.275 53.275 54.669 -1.394 RESID 76 (L): CB 44.888 44.888 43.010 1.878 RESID 76 (L): H 8.686 8.686 8.655 0.031 RESID 77 (N): N 125.999 125.999 125.102 0.897 RESID 77 (N): HA 5.566 5.566 5.098 0.468 RESID 77 (N): C 174.084 174.084 173.598 0.486 RESID 77 (N): CA 51.687 51.687 52.379 -0.692 RESID 77 (N): CB 39.168 39.168 40.632 -1.464 RESID 77 (N): H 9.044 9.044 8.762 0.282 RESID 78 (A): N 127.701 127.701 127.723 -0.022 RESID 78 (A): HA 4.802 4.802 4.971 -0.169 RESID 78 (A): C 177.648 177.648 178.572 -0.924 RESID 78 (A): CA 51.309 51.309 49.874 1.435 RESID 78 (A): CB 20.880 20.880 20.880 0.000 RESID 78 (A): H 8.848 8.848 8.704 0.144 RESID 79 (G): N 114.006 114.006 107.405 6.601 RESID 79 (G): C 175.290 175.290 175.048 0.242 RESID 79 (G): CA 47.274 47.274 46.894 0.380 RESID 79 (G): H 9.187 9.187 9.157 0.030 RESID 80 (G): N 109.673 109.673 107.571 2.102 RESID 80 (G): C 173.590 173.590 173.013 0.577 RESID 80 (G): CA 45.304 45.304 45.133 0.171 RESID 80 (G): H 8.809 8.809 8.222 0.587 RESID 81 (H): N 121.025 121.025 119.954 1.071 RESID 81 (H): HA 4.713 4.713 4.854 -0.141 RESID 81 (H): C 173.845 173.845 173.198 0.647 RESID 81 (H): CA 55.512 55.512 56.152 -0.640 RESID 81 (H): CB 33.293 33.293 32.088 1.205 RESID 81 (H): H 7.960 7.960 7.702 0.258 RESID 82 (S): N 121.145 121.145 117.701 3.444 RESID 82 (S): HA 5.548 5.548 5.410 0.138 RESID 82 (S): C 173.236 173.236 172.353 0.883 RESID 82 (S): CA 56.764 56.764 57.703 -0.939 RESID 82 (S): CB 64.349 64.349 66.883 -2.534 RESID 82 (S): H 8.219 8.219 8.089 0.130 RESID 83 (A): N 126.866 126.866 122.228 4.638 RESID 83 (A): HA 4.502 4.502 4.538 -0.036 RESID 83 (A): C 176.119 176.119 175.389 0.730 RESID 83 (A): CA 51.292 51.292 52.238 -0.946 RESID 83 (A): CB 22.519 22.519 21.591 0.928 RESID 83 (A): H 8.027 8.027 8.290 -0.263 RESID 84 (T): N 117.798 117.798 115.866 1.932 RESID 84 (T): HA 4.202 4.202 4.305 -0.103 RESID 84 (T): C 172.498 172.498 173.798 -1.300 RESID 84 (T): CA 64.824 64.824 64.066 0.758 RESID 84 (T): CB 68.822 68.822 68.470 0.352 RESID 84 (T): H 8.273 8.273 8.219 0.054 RESID 85 (F): N 131.757 131.757 125.390 6.367 RESID 85 (F): HA 4.807 4.807 4.671 0.136 RESID 85 (F): C 176.135 176.135 174.034 2.101 RESID 85 (F): CA 60.023 60.023 59.323 0.700 RESID 85 (F): CB 40.199 40.199 42.558 -2.359 RESID 85 (F): H 9.697 9.697 8.779 0.918 RESID 86 (F): N 111.641 111.641 111.720 -0.079 RESID 86 (F): HA 5.132 5.132 5.080 0.052 RESID 86 (F): C 172.878 172.878 172.847 0.031 RESID 86 (F): CA 57.755 57.755 56.043 1.712 RESID 86 (F): CB 41.420 41.420 41.084 0.336 RESID 86 (F): H 7.519 7.519 7.866 -0.347 RESID 87 (S): N 115.945 115.945 114.596 1.349 RESID 87 (S): HA 5.531 5.531 5.292 0.239 RESID 87 (S): C 172.950 172.950 172.908 0.042 RESID 87 (S): CA 57.232 57.232 57.311 -0.079 RESID 87 (S): CB 66.926 66.926 66.738 0.188 RESID 87 (S): H 9.398 9.398 9.385 0.013 RESID 88 (L): N 118.674 118.674 117.322 1.352 RESID 88 (L): HA 5.056 5.056 4.980 0.076 RESID 88 (L): C 175.519 175.519 175.288 0.231 RESID 88 (L): CA 54.930 54.930 53.864 1.066 RESID 88 (L): CB 44.255 44.255 45.234 -0.979 RESID 88 (L): H 9.123 9.123 8.945 0.178 RESID 89 (E): N 121.094 121.094 119.344 1.750 RESID 89 (E): HA 4.434 4.434 4.504 -0.070 RESID 89 (E): C 177.285 177.285 177.566 -0.281 RESID 89 (E): CA 56.055 56.055 55.380 0.675 RESID 89 (E): CB 31.781 31.781 30.559 1.222 RESID 89 (E): H 8.915 8.915 8.643 0.272 RESID 90 (E): N 121.440 121.440 121.858 -0.418 RESID 90 (E): HA 3.971 3.971 3.991 -0.020 RESID 90 (E): C 178.731 178.731 178.470 0.261 RESID 90 (E): CA 59.171 59.171 59.857 -0.686 RESID 90 (E): CB 29.604 29.604 29.689 -0.084 RESID 90 (E): H 8.447 8.447 8.610 -0.163 RESID 91 (E): N 115.741 115.741 117.273 -1.532 RESID 91 (E): HA 4.169 4.169 4.127 0.042 RESID 91 (E): C 176.817 176.817 176.878 -0.061 RESID 91 (E): CA 58.878 58.878 58.191 0.687 RESID 91 (E): CB 29.299 29.299 29.153 0.146 RESID 91 (E): H 9.053 9.053 8.626 0.427 RESID 92 (V): N 117.758 117.758 116.272 1.486 RESID 92 (V): HA 4.324 4.324 4.219 0.105 RESID 92 (V): C 175.784 175.784 176.844 -1.060 RESID 92 (V): CA 61.604 61.604 62.254 -0.650 RESID 92 (V): CB 33.306 33.306 32.621 0.685 RESID 92 (V): H 7.785 7.785 8.050 -0.265 RESID 93 (V): N 121.965 121.965 122.998 -1.033 RESID 93 (V): HA 3.305 3.305 3.655 -0.350 RESID 93 (V): C 176.584 176.584 177.594 -1.010 RESID 93 (V): CA 67.814 67.814 67.239 0.575 RESID 93 (V): CB 31.254 31.254 30.867 0.387 RESID 93 (V): H 7.630 7.630 7.629 0.001 RESID 94 (N): N 116.840 116.840 116.241 0.599 RESID 94 (N): HA 4.395 4.395 4.403 -0.008 RESID 94 (N): C 178.056 178.056 177.078 0.978 RESID 94 (N): CA 56.808 56.808 55.980 0.828 RESID 94 (N): CB 37.422 37.422 37.851 -0.429 RESID 94 (N): H 8.662 8.662 8.951 -0.289 RESID 95 (N): N 119.903 119.903 120.417 -0.514 RESID 95 (N): HA 4.573 4.573 4.465 0.108 RESID 95 (N): C 176.018 176.018 177.357 -1.339 RESID 95 (N): CA 56.115 56.115 55.959 0.156 RESID 95 (N): CB 39.008 39.008 37.960 1.048 RESID 95 (N): H 8.364 8.364 7.617 0.747 RESID 96 (F): N 120.574 120.574 121.595 -1.021 RESID 96 (F): HA 3.436 3.436 4.422 -0.986 RESID 96 (F): C 175.391 175.391 177.500 -2.109 RESID 96 (F): CA 61.168 61.168 61.483 -0.315 RESID 96 (F): CB 39.263 39.263 39.408 -0.145 RESID 96 (F): H 8.781 8.781 8.768 0.013 RESID 97 (V): N 116.641 116.641 118.273 -1.632 RESID 97 (V): HA 3.078 3.078 3.434 -0.356 RESID 97 (V): C 177.328 177.328 177.264 0.064 RESID 97 (V): CA 66.882 66.882 66.048 0.834 RESID 97 (V): CB 31.674 31.674 31.062 0.612 RESID 97 (V): H 8.112 8.112 8.183 -0.071 RESID 98 (K): N 118.744 118.744 117.211 1.533 RESID 98 (K): HA 3.829 3.829 4.162 -0.333 RESID 98 (K): C 178.458 178.458 178.967 -0.509 RESID 98 (K): CA 59.464 59.464 59.109 0.354 RESID 98 (K): CB 32.862 32.862 33.263 -0.401 RESID 98 (K): H 7.205 7.205 7.426 -0.221 RESID 99 (V): N 117.524 117.524 116.871 0.653 RESID 99 (V): HA 3.542 3.542 4.010 -0.468 RESID 99 (V): C 179.869 179.869 177.457 2.412 RESID 99 (V): CA 65.258 65.258 65.060 0.198 RESID 99 (V): CB 30.946 30.946 30.931 0.015 RESID 99 (V): H 8.801 8.801 7.949 0.852 RESID 100 (M): N 118.084 118.084 117.755 0.329 RESID 100 (M): HA 4.363 4.363 4.377 -0.014 RESID 100 (M): C 173.419 173.419 175.576 -2.157 RESID 100 (M): CA 54.871 54.871 56.788 -1.917 RESID 100 (M): CB 30.403 30.403 32.241 -1.838 RESID 100 (M): H 7.936 7.936 7.929 0.007 RESID 101 (T): N 98.633 98.633 108.354 -9.721 RESID 101 (T): HA 4.481 4.481 4.471 0.010 RESID 101 (T): C 175.633 175.633 175.302 0.331 RESID 101 (T): CA 61.276 61.276 63.080 -1.804 RESID 101 (T): CB 71.116 71.116 70.872 0.244 RESID 101 (T): H 6.872 6.872 7.719 -0.847 RESID 102 (E): N 116.446 116.446 120.905 -4.459 RESID 102 (E): HA 4.511 4.511 4.508 0.003 RESID 102 (E): C 177.524 177.524 176.152 1.372 RESID 102 (E): CA 56.440 56.440 55.669 0.771 RESID 102 (E): CB 32.670 32.670 32.714 -0.044 RESID 102 (E): H 8.012 8.012 8.505 -0.493 RESID 103 (G): N 110.008 110.008 107.913 2.095 RESID 103 (G): C 172.048 172.048 174.069 -2.021 RESID 103 (G): CA 43.366 43.366 44.837 -1.471 RESID 103 (G): H 7.662 7.662 7.360 0.302 RESID 104 (G): N 108.338 108.338 106.963 1.375 RESID 104 (G): C 171.098 171.098 171.234 -0.136 RESID 104 (G): CA 44.777 44.777 45.087 -0.310 RESID 104 (G): H 7.945 7.945 7.791 0.154 RESID 105 (S): N 115.693 115.693 114.431 1.262 RESID 105 (S): HA 5.830 5.830 5.373 0.457 RESID 105 (S): C 173.498 173.498 173.345 0.153 RESID 105 (S): CA 56.368 56.368 57.308 -0.940 RESID 105 (S): CB 66.417 66.417 64.407 2.010 RESID 105 (S): H 8.380 8.380 7.771 0.609 RESID 106 (F): N 118.465 118.465 123.058 -4.593 RESID 106 (F): HA 4.910 4.910 4.815 0.095 RESID 106 (F): C 171.435 171.435 175.654 -4.219 RESID 106 (F): CA 55.978 55.978 56.442 -0.464 RESID 106 (F): CB 41.362 41.362 42.587 -1.225 RESID 106 (F): H 8.668 8.668 7.986 0.682 RESID 107 (K): N 120.523 120.523 122.922 -2.399 RESID 107 (K): HA 4.305 4.305 4.606 -0.301 RESID 107 (K): C 176.182 176.182 177.357 -1.175 RESID 107 (K): CA 55.728 55.728 56.544 -0.816 RESID 107 (K): CB 33.773 33.773 33.213 0.560 RESID 107 (K): H 8.170 8.170 8.594 -0.424 RESID 108 (T): N 114.065 114.065 112.821 1.244 RESID 108 (T): HA 4.488 4.488 4.774 -0.286 RESID 108 (T): C 173.924 173.924 174.605 -0.681 RESID 108 (T): CA 60.806 60.806 59.964 0.842 RESID 108 (T): CB 70.606 70.606 72.711 -2.105 RESID 108 (T): H 7.717 7.717 8.551 -0.834 RESID 109 (S): N 117.669 117.669 117.657 0.012 RESID 109 (S): HA 4.538 4.538 4.357 0.181 RESID 109 (S): C 176.265 176.265 173.923 2.342 RESID 109 (S): CA 59.684 59.684 61.513 -1.829 RESID 109 (S): CB 62.627 62.627 63.849 -1.222 RESID 109 (S): H 9.025 9.025 8.521 0.504 RESID 110 (L): N 122.502 122.502 116.870 5.632 RESID 110 (L): HA 4.663 4.663 4.850 -0.187 RESID 110 (L): C 174.426 174.426 174.421 0.005 RESID 110 (L): CA 54.712 54.712 54.267 0.445 RESID 110 (L): CB 46.991 46.991 46.761 0.230 RESID 110 (L): H 7.206 7.206 8.181 -0.975 RESID 111 (Y): N 122.846 122.846 122.059 0.787 RESID 111 (Y): HA 4.512 4.512 5.012 -0.500 RESID 111 (Y): C 173.016 173.016 174.150 -1.134 RESID 111 (Y): CA 58.230 58.230 57.157 1.073 RESID 111 (Y): CB 41.621 41.621 40.571 1.050 RESID 111 (Y): H 8.464 8.464 8.278 0.186 RESID 112 (Y): N 124.215 124.215 127.032 -2.817 RESID 112 (Y): HA 4.479 4.479 4.693 -0.214 RESID 112 (Y): C 176.308 176.308 176.464 -0.156 RESID 112 (Y): CA 58.645 58.645 59.065 -0.420 RESID 112 (Y): CB 40.248 40.248 39.517 0.731 RESID 112 (Y): H 7.800 7.800 8.828 -1.028 RESID 113 (G): N 105.222 105.222 105.758 -0.536 RESID 113 (G): C 171.965 171.965 173.490 -1.525 RESID 113 (G): CA 45.855 45.855 44.391 1.464 RESID 113 (G): H 6.798 6.798 7.515 -0.717 RESID 114 (Y): N 121.683 121.683 123.458 -1.775 RESID 114 (Y): HA 4.847 4.847 4.482 0.365 RESID 114 (Y): C 175.281 175.281 176.181 -0.900 RESID 114 (Y): CA 55.035 55.035 59.981 -4.946 RESID 114 (Y): CB 40.789 40.789 39.633 1.156 RESID 114 (Y): H 8.778 8.778 8.383 0.395 RESID 115 (K): N 119.987 119.987 122.556 -2.569 RESID 115 (K): HA 3.708 3.708 3.963 -0.255 RESID 115 (K): C 175.405 175.405 176.326 -0.921 RESID 115 (K): CA 58.829 58.829 57.213 1.616 RESID 115 (K): CB 33.096 33.096 32.319 0.777 RESID 115 (K): H 5.401 5.401 7.743 -2.342 RESID 116 (E): N 117.051 117.051 115.613 1.438 RESID 116 (E): HA 4.346 4.346 3.979 0.367 RESID 116 (E): C 176.393 176.393 175.085 1.308 RESID 116 (E): CA 56.627 56.627 57.614 -0.987 RESID 116 (E): CB 29.883 29.883 27.951 1.932 RESID 116 (E): H 7.583 7.583 8.627 -1.044 RESID 117 (E): N 120.060 120.060 116.433 3.627 RESID 117 (E): C 178.366 178.366 176.346 2.020 RESID 117 (E): CA 57.015 57.015 54.465 2.550 RESID 117 (E): CB 32.376 32.376 32.097 0.279 RESID 117 (E): H 8.047 8.047 7.983 0.064 RESID 118 (Q): N 121.938 121.938 121.264 0.674 RESID 118 (Q): HA 3.957 3.957 4.284 -0.327 RESID 118 (Q): C 177.462 177.462 177.000 0.462 RESID 118 (Q): CA 59.145 59.145 58.316 0.829 RESID 118 (Q): CB 28.005 28.005 28.987 -0.982 RESID 118 (Q): H 8.911 8.911 9.066 -0.155 RESID 119 (S): N 113.126 113.126 112.438 0.688 RESID 119 (S): HA 4.057 4.057 4.458 -0.401 RESID 119 (S): C 175.998 175.998 175.927 0.071 RESID 119 (S): CA 59.581 59.581 60.455 -0.874 RESID 119 (S): CB 64.139 64.139 63.115 1.024 RESID 119 (S): H 8.433 8.433 8.130 0.303 RESID 120 (V): N 123.203 123.203 122.194 1.009 RESID 120 (V): HA 4.023 4.023 4.135 -0.112 RESID 120 (V): C 175.262 175.262 177.029 -1.767 RESID 120 (V): CA 65.339 65.339 63.823 1.516 RESID 120 (V): CB 32.011 32.011 31.121 0.890 RESID 120 (V): H 7.206 7.206 8.197 -0.991 RESID 121 (I): N 117.668 117.668 119.783 -2.115 RESID 121 (I): HA 4.016 4.016 3.878 0.138 RESID 121 (I): C 177.206 177.206 177.494 -0.288 RESID 121 (I): CA 63.076 63.076 63.376 -0.300 RESID 121 (I): CB 37.180 37.180 37.206 -0.026 RESID 121 (I): H 7.088 7.088 8.227 -1.139 RESID 122 (N): N 114.907 114.907 113.681 1.226 RESID 122 (N): HA 4.958 4.958 4.997 -0.039 RESID 122 (N): C 176.159 176.159 174.576 1.583 RESID 122 (N): CA 54.155 54.155 52.870 1.285 RESID 122 (N): CB 41.071 41.071 41.637 -0.566 RESID 122 (N): H 8.628 8.628 7.815 0.813 RESID 123 (G): N 110.203 110.203 108.947 1.256 RESID 123 (G): C 173.332 173.332 172.889 0.443 RESID 123 (G): CA 44.598 44.598 44.318 0.280 RESID 123 (G): H 8.201 8.201 8.239 -0.038 RESID 124 (I): N 117.657 117.657 121.941 -4.284 RESID 124 (I): HA 4.391 4.391 4.154 0.237 RESID 124 (I): C 175.895 175.895 175.410 0.485 RESID 124 (I): CA 59.987 59.987 60.176 -0.189 RESID 124 (I): CB 41.246 41.246 39.326 1.920 RESID 124 (I): H 8.697 8.697 7.790 0.907 RESID 125 (Q): N 125.464 125.464 127.242 -1.778 RESID 125 (Q): HA 4.716 4.716 4.414 0.302 RESID 125 (Q): C 176.524 176.524 176.581 -0.057 RESID 125 (Q): CA 55.350 55.350 56.848 -1.498 RESID 125 (Q): CB 30.532 30.532 28.989 1.543 RESID 125 (Q): H 8.692 8.692 8.652 0.040 RESID 126 (N): N 116.781 116.781 116.101 0.680 RESID 126 (N): HA 4.782 4.782 4.357 0.425 RESID 126 (N): C 174.174 174.174 174.588 -0.414 RESID 126 (N): CA 54.159 54.159 54.438 -0.279 RESID 126 (N): CB 37.012 37.012 37.186 -0.174 RESID 126 (N): H 7.926 7.926 8.537 -0.611 RESID 127 (K): N 118.761 118.761 121.345 -2.584 RESID 127 (K): HA 4.025 4.025 4.056 -0.031 RESID 127 (K): C 176.391 176.391 176.155 0.236 RESID 127 (K): CA 56.058 56.058 56.686 -0.628 RESID 127 (K): CB 33.075 33.075 32.821 0.254 RESID 127 (K): H 7.157 7.157 7.456 -0.299 RESID 128 (E): N 132.000 132.000 126.068 5.932 RESID 128 (E): HA 4.391 4.391 4.386 0.005 RESID 128 (E): C 174.446 174.446 175.616 -1.170 RESID 128 (E): CA 56.031 56.031 56.653 -0.622 RESID 128 (E): CB 30.573 30.573 30.376 0.197 RESID 128 (E): H 8.981 8.981 8.557 0.424 RESID 129 (I): N 129.425 129.425 126.334 3.091 RESID 129 (I): HA 4.120 4.120 4.264 -0.144 RESID 129 (I): C 173.679 173.679 174.646 -0.967 RESID 129 (I): CA 58.593 58.593 58.746 -0.153 RESID 129 (I): CB 36.372 36.372 39.596 -3.224 RESID 129 (I): H 8.605 8.605 7.841 0.764 RESID 130 (I): N 126.991 126.991 128.696 -1.705 RESID 130 (I): HA 4.685 4.685 4.532 0.153 RESID 130 (I): C 176.952 176.952 176.031 0.921 RESID 130 (I): CA 59.918 59.918 60.272 -0.353 RESID 130 (I): CB 39.603 39.603 38.460 1.143 RESID 130 (I): H 8.333 8.333 9.024 -0.691 RESID 131 (T): N 118.698 118.698 119.952 -1.254 RESID 131 (T): HA 5.903 5.903 5.260 0.643 RESID 131 (T): C 174.733 174.733 174.817 -0.084 RESID 131 (T): CA 58.391 58.391 60.460 -2.069 RESID 131 (T): CB 71.169 71.169 70.107 1.062 RESID 131 (T): H 9.556 9.556 8.742 0.814 RESID 132 (K): N 119.340 119.340 121.164 -1.824 RESID 132 (K): HA 4.711 4.711 4.725 -0.014 RESID 132 (K): C 174.454 174.454 174.439 0.015 RESID 132 (K): CA 54.841 54.841 55.150 -0.309 RESID 132 (K): CB 36.059 36.059 35.678 0.381 RESID 132 (K): H 8.986 8.986 8.858 0.128 RESID 133 (I): N 122.404 122.404 124.989 -2.585 RESID 133 (I): HA 5.053 5.053 4.768 0.285 RESID 133 (I): C 176.527 176.527 176.251 0.276 RESID 133 (I): CA 61.252 61.252 61.298 -0.047 RESID 133 (I): CB 38.328 38.328 38.544 -0.215 RESID 133 (I): H 8.560 8.560 8.672 -0.112 RESID 134 (E): N 128.438 128.438 128.330 0.108 RESID 134 (E): HA 4.727 4.727 4.676 0.051 RESID 134 (E): C 174.467 174.467 175.212 -0.745 RESID 134 (E): CA 54.922 54.922 54.968 -0.046 RESID 134 (E): CB 34.668 34.668 33.488 1.180 RESID 134 (E): H 9.412 9.412 8.940 0.472 RESID 135 (K): N 123.027 123.027 126.699 -3.672 RESID 135 (K): HA 4.957 4.957 4.556 0.401 RESID 135 (K): C 176.433 176.433 176.459 -0.026 RESID 135 (K): CA 55.789 55.789 56.934 -1.145 RESID 135 (K): CB 33.535 33.535 32.359 1.176 RESID 135 (K): H 8.790 8.790 8.788 0.002 RESID 136 (I): N 125.979 125.979 127.934 -1.955 RESID 136 (I): HA 4.059 4.059 4.081 -0.022 RESID 136 (I): C 175.979 175.979 175.627 0.352 RESID 136 (I): CA 61.403 61.403 61.400 0.003 RESID 136 (I): CB 39.308 39.308 37.028 2.280 RESID 136 (I): H 9.023 9.023 8.933 0.090 RESID 137 (D): N 128.442 128.442 126.560 1.882 RESID 137 (D): HA 4.285 4.285 4.383 -0.098 RESID 137 (D): C 176.425 176.425 176.324 0.101 RESID 137 (D): CA 55.459 55.459 55.434 0.025 RESID 137 (D): CB 39.833 39.833 40.179 -0.346 RESID 137 (D): H 9.394 9.394 9.202 0.192 RESID 138 (G): N 102.670 102.670 103.931 -1.261 RESID 138 (G): C 173.883 173.883 174.612 -0.729 RESID 138 (G): CA 45.635 45.635 44.978 0.657 RESID 138 (G): H 8.532 8.532 8.065 0.467 RESID 139 (T): N 118.157 118.157 121.175 -3.018 RESID 139 (T): HA 4.536 4.536 4.468 0.068 RESID 139 (T): C 172.950 172.950 173.997 -1.047 RESID 139 (T): CA 61.600 61.600 63.911 -2.311 RESID 139 (T): CB 71.414 71.414 69.059 2.355 RESID 139 (T): H 7.813 7.813 7.780 0.033 RESID 140 (E): N 123.684 123.684 128.517 -4.833 RESID 140 (E): HA 4.419 4.419 4.283 0.136 RESID 140 (E): C 175.667 175.667 175.387 0.280 RESID 140 (E): CA 57.859 57.859 56.928 0.931 RESID 140 (E): CB 31.315 31.315 29.710 1.605 RESID 140 (E): H 8.806 8.806 8.529 0.277 RESID 141 (Y): N 123.889 123.889 123.721 0.168 RESID 141 (Y): HA 4.773 4.773 5.290 -0.517 RESID 141 (Y): C 174.941 174.941 175.430 -0.489 RESID 141 (Y): CA 57.473 57.473 57.404 0.069 RESID 141 (Y): CB 41.317 41.317 42.191 -0.874 RESID 141 (Y): H 9.458 9.458 8.989 0.469 RESID 142 (I): N 122.580 122.580 121.101 1.479 RESID 142 (I): HA 4.879 4.879 5.147 -0.268 RESID 142 (I): C 175.246 175.246 174.459 0.787 RESID 142 (I): CA 57.969 57.969 58.851 -0.882 RESID 142 (I): CB 37.954 37.954 42.201 -4.247 RESID 142 (I): H 9.181 9.181 9.112 0.069 RESID 143 (T): N 118.894 118.894 120.777 -1.883 RESID 143 (T): HA 5.959 5.959 5.194 0.765 RESID 143 (T): C 174.140 174.140 173.324 0.816 RESID 143 (T): CA 58.448 58.448 59.374 -0.926 RESID 143 (T): CB 71.840 71.840 71.914 -0.074 RESID 143 (T): H 9.312 9.312 9.079 0.233 RESID 144 (F): N 113.633 113.633 117.030 -3.397 RESID 144 (F): HA 5.289 5.289 5.412 -0.123 RESID 144 (F): C 173.728 173.728 174.438 -0.710 RESID 144 (F): CA 56.725 56.725 55.895 0.830 RESID 144 (F): CB 41.335 41.335 41.316 0.019 RESID 144 (F): H 8.548 8.548 7.689 0.859 RESID 145 (S): N 114.684 114.684 119.786 -5.102 RESID 145 (S): HA 5.515 5.515 4.573 0.942 RESID 145 (S): C 174.934 174.934 174.963 -0.029 RESID 145 (S): CA 57.356 57.356 58.670 -1.314 RESID 145 (S): CB 65.118 65.118 63.503 1.615 RESID 145 (S): H 8.425 8.425 8.477 -0.052 RESID 146 (G): N 111.303 111.303 113.248 -1.945 RESID 146 (G): C 173.182 173.182 173.616 -0.434 RESID 146 (G): CA 43.956 43.956 43.946 0.010 RESID 146 (G): H 9.069 9.069 8.738 0.331 RESID 147 (D): N 127.236 127.236 118.533 8.703 RESID 147 (D): HA 4.932 4.932 4.548 0.384 RESID 147 (D): C 175.280 175.280 176.194 -0.914 RESID 147 (D): CA 52.141 52.141 54.090 -1.949 RESID 147 (D): CB 45.216 45.216 42.386 2.830 RESID 147 (D): H 10.227 10.227 8.593 1.634 RESID 148 (K): N 118.854 118.854 122.144 -3.290 RESID 148 (K): HA 4.443 4.443 4.543 -0.100 RESID 148 (K): C 176.246 176.246 176.902 -0.656 RESID 148 (K): CA 56.733 56.733 56.193 0.540 RESID 148 (K): CB 33.737 33.737 32.022 1.715 RESID 148 (K): H 8.313 8.313 8.415 -0.102 RESID 149 (I): N 122.932 122.932 121.456 1.476 RESID 149 (I): HA 4.291 4.291 4.134 0.157 RESID 149 (I): C 177.632 177.632 176.037 1.595 RESID 149 (I): CA 59.410 59.410 60.527 -1.117 RESID 149 (I): CB 37.690 37.690 38.620 -0.930 RESID 149 (I): H 8.252 8.252 8.218 0.034 RESID 150 (K): N 128.757 128.757 119.889 8.868 RESID 150 (K): HA 3.986 3.986 4.349 -0.363 RESID 150 (K): C 176.862 176.862 176.668 0.194 RESID 150 (K): CA 58.351 58.351 57.200 1.151 RESID 150 (K): CB 32.996 32.996 32.679 0.316 RESID 150 (K): H 8.880 8.880 8.752 0.128 RESID 151 (N): N 117.661 117.661 116.052 1.609 RESID 151 (N): HA 4.463 4.463 4.773 -0.310 RESID 151 (N): C 174.654 174.654 174.551 0.103 RESID 151 (N): CA 54.591 54.591 53.029 1.562 RESID 151 (N): CB 37.578 37.578 38.163 -0.586 RESID 151 (N): H 9.036 9.036 8.363 0.673 RESID 152 (S): N 112.891 112.891 114.727 -1.836 RESID 152 (S): HA 4.697 4.697 4.657 0.040 RESID 152 (S): C 175.168 175.168 174.510 0.658 RESID 152 (S): CA 57.309 57.309 57.356 -0.047 RESID 152 (S): CB 64.910 64.910 64.882 0.028 RESID 152 (S): H 7.879 7.879 7.478 0.401 RESID 153 (G): N 112.014 112.014 109.356 2.658 RESID 153 (G): C 174.526 174.526 173.923 0.603 RESID 153 (G): CA 46.764 46.764 45.048 1.716 RESID 153 (G): H 8.666 8.666 8.557 0.109 RESID 154 (D): N 120.149 120.149 118.629 1.520 RESID 154 (D): HA 4.523 4.523 4.169 0.354 RESID 154 (D): C 175.522 175.522 175.113 0.409 RESID 154 (D): CA 54.241 54.241 55.277 -1.036 RESID 154 (D): CB 40.872 40.872 39.753 1.119 RESID 154 (D): H 8.466 8.466 8.186 0.280 RESID 155 (K): N 120.808 120.808 116.441 4.367 RESID 155 (K): HA 4.328 4.328 4.441 -0.113 RESID 155 (K): C 175.608 175.608 175.694 -0.086 RESID 155 (K): CA 56.149 56.149 55.433 0.716 RESID 155 (K): CB 33.722 33.722 33.684 0.038 RESID 155 (K): H 7.734 7.734 7.927 -0.193 RESID 156 (V): N 116.562 116.562 113.454 3.108 RESID 156 (V): HA 4.750 4.750 4.654 0.096 RESID 156 (V): C 175.889 175.889 175.600 0.289 RESID 156 (V): CA 59.173 59.173 59.093 0.080 RESID 156 (V): CB 34.912 34.912 33.058 1.854 RESID 156 (V): H 7.950 7.950 8.354 -0.404 RESID 157 (A): N 125.977 125.977 128.035 -2.058 RESID 157 (A): HA 4.167 4.167 4.102 0.065 RESID 157 (A): C 176.522 176.522 175.954 0.568 RESID 157 (A): CA 52.288 52.288 52.626 -0.338 RESID 157 (A): CB 20.406 20.406 18.904 1.502 RESID 157 (A): H 7.906 7.906 8.875 -0.969 RESID 158 (E): N 120.197 120.197 124.271 -4.074 RESID 158 (E): HA 4.903 4.903 5.212 -0.309 RESID 158 (E): C 173.637 173.637 175.353 -1.716 RESID 158 (E): CA 56.047 56.047 54.480 1.567 RESID 158 (E): CB 35.003 35.003 33.656 1.347 RESID 158 (E): H 7.937 7.937 8.291 -0.354 RESID 159 (Y): N 118.334 118.334 121.550 -3.216 RESID 159 (Y): HA 5.565 5.565 5.396 0.169 RESID 159 (Y): C 174.450 174.450 174.079 0.371 RESID 159 (Y): CA 57.720 57.720 56.389 1.331 RESID 159 (Y): CB 43.959 43.959 43.382 0.577 RESID 159 (Y): H 8.459 8.459 7.766 0.693 RESID 160 (A): N 118.556 118.556 121.043 -2.487 RESID 160 (A): HA 5.504 5.504 5.275 0.229 RESID 160 (A): C 176.345 176.345 175.279 1.066 RESID 160 (A): CA 50.694 50.694 50.611 0.083 RESID 160 (A): CB 22.957 22.957 21.932 1.025 RESID 160 (A): H 8.280 8.280 8.913 -0.633 RESID 161 (I): N 120.632 120.632 122.610 -1.978 RESID 161 (I): HA 4.499 4.499 4.937 -0.438 RESID 161 (I): C 174.583 174.583 175.952 -1.369 RESID 161 (I): CA 60.379 60.379 59.528 0.851 RESID 161 (I): CB 43.741 43.741 42.736 1.006 RESID 161 (I): H 9.219 9.219 9.095 0.124 RESID 162 (S): N 124.538 124.538 122.552 1.986 RESID 162 (S): HA 3.306 3.306 3.767 -0.461 RESID 162 (S): C 175.098 175.098 175.505 -0.407 RESID 162 (S): CA 59.065 59.065 58.622 0.443 RESID 162 (S): CB 62.811 62.811 62.369 0.442 RESID 162 (S): H 9.562 9.562 8.837 0.725 RESID 163 (L): N 130.239 130.239 128.420 1.819 RESID 163 (L): HA 4.091 4.091 4.007 0.084 RESID 163 (L): C 178.459 178.459 177.951 0.508 RESID 163 (L): CA 57.766 57.766 57.886 -0.120 RESID 163 (L): CB 42.654 42.654 42.031 0.624 RESID 163 (L): H 8.248 8.248 8.073 0.175 RESID 164 (E): N 118.517 118.517 117.563 0.954 RESID 164 (E): HA 3.839 3.839 3.944 -0.105 RESID 164 (E): C 179.254 179.254 179.066 0.188 RESID 164 (E): CA 59.285 59.285 59.377 -0.092 RESID 164 (E): CB 29.291 29.291 29.244 0.047 RESID 164 (E): H 8.652 8.652 7.803 0.849 RESID 165 (E): N 117.450 117.450 119.452 -2.002 RESID 165 (E): HA 3.904 3.904 4.130 -0.226 RESID 165 (E): C 179.324 179.324 178.914 0.410 RESID 165 (E): CA 59.294 59.294 58.015 1.279 RESID 165 (E): CB 30.232 30.232 29.835 0.397 RESID 165 (E): H 7.339 7.339 7.660 -0.321 RESID 166 (L): N 120.525 120.525 121.000 -0.475 RESID 166 (L): HA 3.781 3.781 3.943 -0.162 RESID 166 (L): C 178.581 178.581 179.035 -0.454 RESID 166 (L): CA 58.558 58.558 58.135 0.423 RESID 166 (L): CB 41.547 41.547 41.801 -0.254 RESID 166 (L): H 7.582 7.582 8.252 -0.670 RESID 167 (K): N 118.242 118.242 118.065 0.177 RESID 167 (K): HA 3.701 3.701 3.788 -0.087 RESID 167 (K): C 178.673 178.673 178.603 0.070 RESID 167 (K): CA 60.131 60.131 59.705 0.426 RESID 167 (K): CB 32.475 32.475 32.110 0.365 RESID 167 (K): H 8.759 8.759 7.885 0.874 RESID 168 (K): N 115.185 115.185 116.441 -1.256 RESID 168 (K): HA 3.900 3.900 4.072 -0.172 RESID 168 (K): C 176.750 176.750 177.825 -1.075 RESID 168 (K): CA 58.332 58.332 58.318 0.014 RESID 168 (K): CB 32.509 32.509 32.239 0.270 RESID 168 (K): H 7.492 7.492 7.828 -0.336 RESID 169 (N): N 113.491 113.491 115.097 -1.606 RESID 169 (N): HA 4.272 4.272 4.584 -0.312 RESID 169 (N): C 174.680 174.680 175.094 -0.414 RESID 169 (N): CA 54.678 54.678 53.158 1.520 RESID 169 (N): CB 40.335 40.335 39.901 0.434 RESID 169 (N): H 6.740 6.740 7.646 -0.905 RESID 170 (L): N 119.584 119.584 119.309 0.275 RESID 170 (L): HA 4.107 4.107 4.266 -0.159 RESID 170 (L): C 173.992 173.992 176.048 -2.056 RESID 170 (L): CA 54.219 54.219 55.643 -1.424 RESID 170 (L): CB 41.488 41.488 42.622 -1.134 RESID 170 (L): H 7.686 7.686 7.550 0.136 N HA C CA CB H RESID 23 (H): 4.860 -0.416 0.141 1.085 2.734 -0.010 RESID 24 (T): 4.730 -0.256 -0.478 -0.402 0.372 0.291 RESID 25 (S): -0.192 -0.338 1.356 0.355 -0.443 0.086 RESID 26 (Y): -0.791 -0.121 1.716 0.566 -2.087 -0.301 RESID 27 (D): -1.304 -0.118 1.440 0.765 -0.677 0.244 RESID 28 (E): 2.861 -0.265 1.827 1.322 -1.928 -0.089 RESID 29 (Q): -0.257 -0.376 1.384 0.455 0.374 -0.310 RESID 30 (S): -1.858 -0.272 1.190 1.268 0.011 0.044 RESID 31 (S): 0.551 -0.350 1.210 0.637 0.299 -0.056 RESID 32 (G): -0.006 ----- 0.752 -0.224 ----- 0.293 RESID 33 (E): -0.462 -0.021 1.013 -1.136 0.314 -0.186 RESID 34 (S): 0.179 -0.251 1.375 0.883 -1.687 -0.105 RESID 35 (K): 0.440 -0.152 1.019 -0.649 -0.078 -0.186 RESID 36 (V): 1.511 -0.232 0.832 0.069 1.883 -0.227 RESID 37 (K): 5.646 -0.210 1.012 1.410 -2.815 0.791 RESID 38 (K): 4.116 0.168 -0.294 -0.918 1.724 0.087 RESID 39 (I): -0.158 0.011 -1.221 1.904 -1.191 -0.202 RESID 40 (E): 3.699 0.359 0.216 -0.911 2.110 1.061 RESID 41 (F): -0.465 0.104 -4.288 0.365 0.275 0.694 RESID 42 (S): -0.618 0.291 0.217 -1.672 1.182 0.357 RESID 43 (K): 2.560 0.920 -1.363 -0.324 1.667 0.539 RESID 44 (F): 2.036 -0.012 -2.022 0.930 -0.725 0.216 RESID 45 (T): 0.006 0.143 0.538 -0.615 -1.295 0.060 RESID 46 (V): 1.910 0.182 -0.672 -0.303 0.427 0.790 RESID 47 (K): -0.578 0.629 0.535 -1.400 -0.092 0.077 RESID 48 (I): -3.315 0.187 -0.373 -0.507 1.202 0.957 RESID 49 (K): 0.557 0.009 0.656 1.046 0.936 0.389 RESID 50 (N): -0.805 0.297 -0.113 -0.684 -0.113 -0.037 RESID 51 (K): -0.045 -0.084 0.875 -0.374 0.661 -0.914 RESID 52 (D): -1.832 -0.176 0.518 -1.592 -1.336 0.377 RESID 53 (K): -2.526 -0.039 -0.139 -0.062 -0.471 -0.326 RESID 54 (S): 1.724 -0.012 -0.725 0.618 0.752 0.237 RESID 55 (G): -1.238 ----- 0.401 -0.304 ----- 0.024 RESID 56 (N): 3.907 0.143 0.651 0.939 -0.741 0.734 RESID 57 (W): 0.441 -0.150 0.335 0.450 0.352 0.333 RESID 58 (T): -0.441 -0.107 -1.015 -0.015 0.458 0.386 RESID 59 (D): -1.587 0.016 0.269 1.939 -0.745 -0.156 RESID 60 (L): 1.234 0.139 0.151 1.211 -1.375 0.414 RESID 61 (G): -1.435 ----- -1.524 1.057 ----- -0.317 RESID 62 (D): 2.879 -0.050 -0.281 -0.850 -1.659 0.386 RESID 63 (L): 1.258 0.312 -0.571 -0.853 -0.137 0.863 RESID 64 (V): -0.847 0.202 0.229 -1.061 2.057 0.282 RESID 65 (V): 0.683 0.066 -1.462 0.541 2.010 0.428 RESID 66 (R): -5.167 0.774 -0.971 -1.021 3.747 -0.067 RESID 67 (K): -0.405 0.257 -0.508 -1.631 -0.543 0.134 RESID 68 (E): 4.565 0.097 -1.946 -0.497 0.868 0.103 RESID 69 (E): -0.206 -0.299 0.839 1.774 -0.705 0.029 RESID 70 (N): -3.294 -0.022 0.454 -0.780 0.486 -0.205 RESID 71 (G): 2.349 ----- 1.279 0.187 ----- 1.419 RESID 72 (I): 1.228 0.337 -0.065 -0.497 1.414 0.021 RESID 73 (D): 0.847 0.209 0.146 0.557 0.374 0.136 RESID 74 (T): -3.718 0.371 -0.258 -0.499 0.040 -0.327 RESID 75 (G): 2.150 ----- -1.149 -0.327 ----- 0.620 RESID 76 (L): -0.473 0.361 -0.075 -1.394 1.878 0.031 RESID 77 (N): 0.897 0.468 0.486 -0.692 -1.464 0.282 RESID 78 (A): -0.022 -0.169 -0.924 1.435 0.000 0.144 RESID 79 (G): 6.601 ----- 0.242 0.380 ----- 0.030 RESID 80 (G): 2.102 ----- 0.577 0.171 ----- 0.587 RESID 81 (H): 1.071 -0.141 0.647 -0.640 1.205 0.258 RESID 82 (S): 3.444 0.138 0.883 -0.939 -2.534 0.130 RESID 83 (A): 4.638 -0.036 0.730 -0.946 0.928 -0.263 RESID 84 (T): 1.932 -0.103 -1.300 0.758 0.352 0.054 RESID 85 (F): 6.367 0.136 2.101 0.700 -2.359 0.918 RESID 86 (F): -0.079 0.052 0.031 1.712 0.336 -0.347 RESID 87 (S): 1.349 0.239 0.042 -0.079 0.188 0.013 RESID 88 (L): 1.352 0.076 0.231 1.066 -0.979 0.178 RESID 89 (E): 1.750 -0.070 -0.281 0.675 1.222 0.272 RESID 90 (E): -0.418 -0.020 0.261 -0.686 -0.084 -0.163 RESID 91 (E): -1.532 0.042 -0.061 0.687 0.146 0.427 RESID 92 (V): 1.486 0.105 -1.060 -0.650 0.685 -0.265 RESID 93 (V): -1.033 -0.350 -1.010 0.575 0.387 0.001 RESID 94 (N): 0.599 -0.008 0.978 0.828 -0.429 -0.289 RESID 95 (N): -0.514 0.108 -1.339 0.156 1.048 0.747 RESID 96 (F): -1.021 -0.986 -2.109 -0.315 -0.145 0.013 RESID 97 (V): -1.632 -0.356 0.064 0.834 0.612 -0.071 RESID 98 (K): 1.533 -0.333 -0.509 0.354 -0.401 -0.221 RESID 99 (V): 0.653 -0.468 2.412 0.198 0.015 0.852 RESID 100 (M): 0.329 -0.014 -2.157 -1.917 -1.838 0.007 RESID 101 (T): -9.721 0.010 0.331 -1.804 0.244 -0.847 RESID 102 (E): -4.459 0.003 1.372 0.771 -0.044 -0.493 RESID 103 (G): 2.095 ----- -2.021 -1.471 ----- 0.302 RESID 104 (G): 1.375 ----- -0.136 -0.310 ----- 0.154 RESID 105 (S): 1.262 0.457 0.153 -0.940 2.010 0.609 RESID 106 (F): -4.593 0.095 -4.219 -0.464 -1.225 0.682 RESID 107 (K): -2.399 -0.301 -1.175 -0.816 0.560 -0.424 RESID 108 (T): 1.244 -0.286 -0.681 0.842 -2.105 -0.834 RESID 109 (S): 0.012 0.181 2.342 -1.829 -1.222 0.504 RESID 110 (L): 5.632 -0.187 0.005 0.445 0.230 -0.975 RESID 111 (Y): 0.787 -0.500 -1.134 1.073 1.050 0.186 RESID 112 (Y): -2.817 -0.214 -0.156 -0.420 0.731 -1.028 RESID 113 (G): -0.536 ----- -1.525 1.464 ----- -0.717 RESID 114 (Y): -1.775 0.365 -0.900 -4.946 1.156 0.395 RESID 115 (K): -2.569 -0.255 -0.921 1.616 0.777 -2.342 RESID 116 (E): 1.438 0.367 1.308 -0.987 1.932 -1.044 RESID 117 (E): 3.627 ----- 2.020 2.550 0.279 0.064 RESID 118 (Q): 0.674 -0.327 0.462 0.829 -0.982 -0.155 RESID 119 (S): 0.688 -0.401 0.071 -0.874 1.024 0.303 RESID 120 (V): 1.009 -0.112 -1.767 1.516 0.890 -0.991 RESID 121 (I): -2.115 0.138 -0.288 -0.300 -0.026 -1.139 RESID 122 (N): 1.226 -0.039 1.583 1.285 -0.566 0.813 RESID 123 (G): 1.256 ----- 0.443 0.280 ----- -0.038 RESID 124 (I): -4.284 0.237 0.485 -0.189 1.920 0.907 RESID 125 (Q): -1.778 0.302 -0.057 -1.498 1.543 0.040 RESID 126 (N): 0.680 0.425 -0.414 -0.279 -0.174 -0.611 RESID 127 (K): -2.584 -0.031 0.236 -0.628 0.254 -0.299 RESID 128 (E): 5.932 0.005 -1.170 -0.622 0.197 0.424 RESID 129 (I): 3.091 -0.144 -0.967 -0.153 -3.224 0.764 RESID 130 (I): -1.705 0.153 0.921 -0.353 1.143 -0.691 RESID 131 (T): -1.254 0.643 -0.084 -2.069 1.062 0.814 RESID 132 (K): -1.824 -0.014 0.015 -0.309 0.381 0.128 RESID 133 (I): -2.585 0.285 0.276 -0.047 -0.215 -0.112 RESID 134 (E): 0.108 0.051 -0.745 -0.046 1.180 0.472 RESID 135 (K): -3.672 0.401 -0.026 -1.145 1.176 0.002 RESID 136 (I): -1.955 -0.022 0.352 0.003 2.280 0.090 RESID 137 (D): 1.882 -0.098 0.101 0.025 -0.346 0.192 RESID 138 (G): -1.261 ----- -0.729 0.657 ----- 0.467 RESID 139 (T): -3.018 0.068 -1.047 -2.311 2.355 0.033 RESID 140 (E): -4.833 0.136 0.280 0.931 1.605 0.277 RESID 141 (Y): 0.168 -0.517 -0.489 0.069 -0.874 0.469 RESID 142 (I): 1.479 -0.268 0.787 -0.882 -4.247 0.069 RESID 143 (T): -1.883 0.765 0.816 -0.926 -0.074 0.233 RESID 144 (F): -3.397 -0.123 -0.710 0.830 0.019 0.859 RESID 145 (S): -5.102 0.942 -0.029 -1.314 1.615 -0.052 RESID 146 (G): -1.945 ----- -0.434 0.010 ----- 0.331 RESID 147 (D): 8.703 0.384 -0.914 -1.949 2.830 1.634 RESID 148 (K): -3.290 -0.100 -0.656 0.540 1.715 -0.102 RESID 149 (I): 1.476 0.157 1.595 -1.117 -0.930 0.034 RESID 150 (K): 8.868 -0.363 0.194 1.151 0.316 0.128 RESID 151 (N): 1.609 -0.310 0.103 1.562 -0.586 0.673 RESID 152 (S): -1.836 0.040 0.658 -0.047 0.028 0.401 RESID 153 (G): 2.658 ----- 0.603 1.716 ----- 0.109 RESID 154 (D): 1.520 0.354 0.409 -1.036 1.119 0.280 RESID 155 (K): 4.367 -0.113 -0.086 0.716 0.038 -0.193 RESID 156 (V): 3.108 0.096 0.289 0.080 1.854 -0.404 RESID 157 (A): -2.058 0.065 0.568 -0.338 1.502 -0.969 RESID 158 (E): -4.074 -0.309 -1.716 1.567 1.347 -0.354 RESID 159 (Y): -3.216 0.169 0.371 1.331 0.577 0.693 RESID 160 (A): -2.487 0.229 1.066 0.083 1.025 -0.633 RESID 161 (I): -1.978 -0.438 -1.369 0.851 1.006 0.124 RESID 162 (S): 1.986 -0.461 -0.407 0.443 0.442 0.725 RESID 163 (L): 1.819 0.084 0.508 -0.120 0.624 0.175 RESID 164 (E): 0.954 -0.105 0.188 -0.092 0.047 0.849 RESID 165 (E): -2.002 -0.226 0.410 1.279 0.397 -0.321 RESID 166 (L): -0.475 -0.162 -0.454 0.423 -0.254 -0.670 RESID 167 (K): 0.177 -0.087 0.070 0.426 0.365 0.874 RESID 168 (K): -1.256 -0.172 -1.075 0.014 0.270 -0.336 RESID 169 (N): -1.606 -0.312 -0.414 1.520 0.434 -0.905 RESID 170 (L): 0.275 -0.159 -2.056 -1.424 -1.134 0.136 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 149 Average Difference: -0.205 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 162 Average Difference: -0.027 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 149 Average Difference: 0.050 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 149 Average Difference: 0.002 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 135 Average Difference: -0.237 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 149 Average Difference: -0.087 +/- 0.537 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 120.618 1.040 RESID 22 (I): HA 4.102 4.102 4.393 -0.291 RESID 22 (I): C 175.789 175.789 174.630 1.159 RESID 22 (I): CA 61.047 61.047 61.661 -0.614 RESID 22 (I): CB 38.686 38.686 38.689 -0.003 RESID 22 (I): H 8.103 8.103 8.475 -0.372 RESID 23 (H): N 122.480 122.480 121.069 1.411 RESID 23 (H): HA 3.938 3.938 4.769 -0.831 RESID 23 (H): C 174.955 174.955 174.564 0.391 RESID 23 (H): CA 57.516 57.516 55.166 2.350 RESID 23 (H): CB 30.708 30.708 32.339 -1.631 RESID 23 (H): H 8.341 8.341 8.353 -0.012 RESID 24 (T): N 117.908 117.908 115.590 2.318 RESID 24 (T): HA 4.341 4.341 4.486 -0.145 RESID 24 (T): C 174.238 174.238 174.562 -0.324 RESID 24 (T): CA 61.563 61.563 63.053 -1.490 RESID 24 (T): CB 70.142 70.142 68.762 1.380 RESID 24 (T): H 8.413 8.413 8.456 -0.043 RESID 25 (S): N 117.761 117.761 120.829 -3.068 RESID 25 (S): HA 4.414 4.414 4.554 -0.140 RESID 25 (S): C 174.211 174.211 172.941 1.270 RESID 25 (S): CA 58.373 58.373 58.178 0.195 RESID 25 (S): CB 63.763 63.763 64.257 -0.494 RESID 25 (S): H 8.363 8.363 8.757 -0.394 RESID 26 (Y): N 122.174 122.174 122.077 0.097 RESID 26 (Y): HA 4.515 4.515 5.371 -0.856 RESID 26 (Y): C 175.548 175.548 173.717 1.831 RESID 26 (Y): CA 58.225 58.225 57.113 1.112 RESID 26 (Y): CB 38.624 38.624 39.725 -1.101 RESID 26 (Y): H 8.183 8.183 8.171 0.012 RESID 27 (D): N 121.396 121.396 120.426 0.970 RESID 27 (D): HA 4.524 4.524 4.695 -0.171 RESID 27 (D): C 176.236 176.236 174.836 1.400 RESID 27 (D): CA 54.333 54.333 53.741 0.592 RESID 27 (D): CB 41.282 41.282 42.618 -1.336 RESID 27 (D): H 8.141 8.141 8.767 -0.626 RESID 28 (E): N 121.436 121.436 123.398 -1.962 RESID 28 (E): HA 4.167 4.167 4.571 -0.404 RESID 28 (E): C 176.890 176.890 175.705 1.185 RESID 28 (E): CA 57.175 57.175 55.812 1.363 RESID 28 (E): CB 30.065 30.065 30.469 -0.404 RESID 28 (E): H 8.246 8.246 8.555 -0.309 RESID 29 (Q): N 120.268 120.268 125.331 -5.063 RESID 29 (Q): HA 4.314 4.314 4.353 -0.039 RESID 29 (Q): C 176.375 176.375 176.117 0.258 RESID 29 (Q): CA 56.269 56.269 56.196 0.073 RESID 29 (Q): CB 29.196 29.196 29.522 -0.326 RESID 29 (Q): H 8.338 8.338 8.540 -0.202 RESID 30 (S): N 116.345 116.345 120.490 -4.145 RESID 30 (S): HA 4.423 4.423 4.495 -0.072 RESID 30 (S): C 174.837 174.837 173.862 0.975 RESID 30 (S): CA 58.527 58.527 58.143 0.384 RESID 30 (S): CB 63.711 63.711 62.466 1.245 RESID 30 (S): H 8.237 8.237 8.619 -0.382 RESID 31 (S): N 117.653 117.653 119.615 -1.962 RESID 31 (S): HA 4.428 4.428 4.713 -0.285 RESID 31 (S): C 175.167 175.167 174.759 0.408 RESID 31 (S): CA 58.667 58.667 57.781 0.886 RESID 31 (S): CB 63.791 63.791 64.891 -1.100 RESID 31 (S): H 8.316 8.316 7.799 0.517 RESID 32 (G): N 110.668 110.668 116.079 -5.411 RESID 32 (G): C 174.269 174.269 174.121 0.148 RESID 32 (G): CA 45.428 45.428 45.880 -0.452 RESID 32 (G): H 8.376 8.376 8.728 -0.352 RESID 33 (E): N 120.671 120.671 121.546 -0.875 RESID 33 (E): HA 4.266 4.266 4.562 -0.296 RESID 33 (E): C 176.648 176.648 175.513 1.135 RESID 33 (E): CA 56.632 56.632 56.361 0.271 RESID 33 (E): CB 30.338 30.338 30.319 0.019 RESID 33 (E): H 8.237 8.237 8.570 -0.333 RESID 34 (S): N 116.984 116.984 116.725 0.259 RESID 34 (S): HA 4.381 4.381 4.389 -0.008 RESID 34 (S): C 174.615 174.615 175.079 -0.464 RESID 34 (S): CA 58.433 58.433 58.858 -0.424 RESID 34 (S): CB 63.598 63.598 63.895 -0.297 RESID 34 (S): H 8.366 8.366 8.074 0.292 RESID 35 (K): N 123.586 123.586 124.217 -0.631 RESID 35 (K): HA 4.321 4.321 4.318 0.003 RESID 35 (K): C 176.366 176.366 175.860 0.506 RESID 35 (K): CA 56.170 56.170 56.616 -0.446 RESID 35 (K): CB 32.986 32.986 32.009 0.977 RESID 35 (K): H 8.329 8.329 8.523 -0.194 RESID 36 (V): N 121.344 121.344 121.909 -0.565 RESID 36 (V): HA 4.015 4.015 4.358 -0.343 RESID 36 (V): C 175.747 175.747 175.641 0.106 RESID 36 (V): CA 62.238 62.238 61.869 0.369 RESID 36 (V): CB 32.774 32.774 34.801 -2.027 RESID 36 (V): H 8.030 8.030 8.040 -0.010 RESID 37 (K): N 126.769 126.769 126.699 0.070 RESID 37 (K): HA 4.281 4.281 4.687 -0.406 RESID 37 (K): C 175.867 175.867 174.833 1.034 RESID 37 (K): CA 56.033 56.033 55.544 0.490 RESID 37 (K): CB 33.117 33.117 34.112 -0.995 RESID 37 (K): H 8.378 8.378 8.461 -0.083 RESID 38 (K): N 124.778 124.778 119.963 4.815 RESID 38 (K): HA 4.317 4.317 4.457 -0.140 RESID 38 (K): C 176.011 176.011 175.281 0.730 RESID 38 (K): CA 56.002 56.002 55.328 0.674 RESID 38 (K): CB 33.440 33.440 33.794 -0.354 RESID 38 (K): H 8.401 8.401 8.331 0.070 RESID 39 (I): N 123.440 123.440 122.488 0.952 RESID 39 (I): HA 4.209 4.209 3.783 0.426 RESID 39 (I): C 176.063 176.063 175.981 0.082 RESID 39 (I): CA 60.170 60.170 61.930 -1.760 RESID 39 (I): CB 37.911 37.911 37.901 0.010 RESID 39 (I): H 8.314 8.314 8.203 0.111 RESID 40 (E): N 126.731 126.731 125.646 1.085 RESID 40 (E): HA 4.370 4.370 4.333 0.037 RESID 40 (E): C 176.397 176.397 175.632 0.765 RESID 40 (E): CA 56.399 56.399 55.822 0.577 RESID 40 (E): CB 31.460 31.460 30.323 1.137 RESID 40 (E): H 9.424 9.424 7.848 1.576 RESID 41 (F): N 119.386 119.386 118.624 0.762 RESID 41 (F): HA 4.724 4.724 4.679 0.045 RESID 41 (F): C 173.027 173.027 176.549 -3.522 RESID 41 (F): CA 57.370 57.370 57.053 0.317 RESID 41 (F): CB 39.458 39.458 38.900 0.558 RESID 41 (F): H 8.032 8.032 7.581 0.451 RESID 42 (S): N 114.993 114.993 115.464 -0.471 RESID 42 (S): HA 4.608 4.608 4.494 0.114 RESID 42 (S): C 174.066 174.066 174.064 0.002 RESID 42 (S): CA 58.585 58.585 60.273 -1.688 RESID 42 (S): CB 64.154 64.154 63.428 0.726 RESID 42 (S): H 8.968 8.968 8.410 0.558 RESID 43 (K): N 121.540 121.540 117.256 4.284 RESID 43 (K): HA 5.561 5.561 5.052 0.509 RESID 43 (K): C 174.981 174.981 174.798 0.183 RESID 43 (K): CA 55.952 55.952 55.170 0.782 RESID 43 (K): CB 34.829 34.829 36.173 -1.344 RESID 43 (K): H 8.154 8.154 7.439 0.715 RESID 44 (F): N 120.529 120.529 116.256 4.273 RESID 44 (F): HA 5.003 5.003 4.984 0.019 RESID 44 (F): C 171.621 171.621 173.196 -1.575 RESID 44 (F): CA 56.626 56.626 56.433 0.193 RESID 44 (F): CB 41.101 41.101 41.375 -0.274 RESID 44 (F): H 8.627 8.627 8.605 0.022 RESID 45 (T): N 115.105 115.105 116.376 -1.271 RESID 45 (T): HA 5.436 5.436 5.319 0.117 RESID 45 (T): C 173.915 173.915 174.156 -0.241 RESID 45 (T): CA 60.837 60.837 61.481 -0.644 RESID 45 (T): CB 71.049 71.049 71.216 -0.167 RESID 45 (T): H 8.543 8.543 8.579 -0.036 RESID 46 (V): N 119.111 119.111 118.358 0.753 RESID 46 (V): HA 4.863 4.863 4.687 0.176 RESID 46 (V): C 174.146 174.146 174.524 -0.378 RESID 46 (V): CA 58.535 58.535 58.709 -0.174 RESID 46 (V): CB 35.375 35.375 35.001 0.374 RESID 46 (V): H 9.026 9.026 8.447 0.579 RESID 47 (K): N 122.674 122.674 121.736 0.938 RESID 47 (K): HA 4.841 4.841 4.266 0.575 RESID 47 (K): C 176.640 176.640 176.390 0.250 RESID 47 (K): CA 56.289 56.289 57.549 -1.260 RESID 47 (K): CB 32.381 32.381 32.992 -0.611 RESID 47 (K): H 8.704 8.704 8.588 0.116 RESID 48 (I): N 120.567 120.567 120.300 0.267 RESID 48 (I): HA 5.294 5.294 4.807 0.487 RESID 48 (I): C 173.674 173.674 173.780 -0.106 RESID 48 (I): CA 59.008 59.008 60.297 -1.289 RESID 48 (I): CB 43.394 43.394 42.164 1.230 RESID 48 (I): H 8.766 8.766 7.948 0.818 RESID 49 (K): N 127.284 127.284 126.752 0.532 RESID 49 (K): HA 5.196 5.196 5.217 -0.021 RESID 49 (K): C 175.526 175.526 174.866 0.660 RESID 49 (K): CA 55.400 55.400 54.255 1.145 RESID 49 (K): CB 37.556 37.556 36.488 1.068 RESID 49 (K): H 9.294 9.294 8.924 0.370 RESID 50 (N): N 117.843 117.843 118.654 -0.811 RESID 50 (N): HA 5.855 5.855 5.499 0.356 RESID 50 (N): C 173.939 173.939 174.276 -0.337 RESID 50 (N): CA 51.276 51.276 52.056 -0.780 RESID 50 (N): CB 42.636 42.636 42.692 -0.056 RESID 50 (N): H 9.292 9.292 9.298 -0.006 RESID 51 (K): N 120.763 120.763 121.562 -0.799 RESID 51 (K): HA 4.360 4.360 4.179 0.181 RESID 51 (K): C 176.971 176.971 176.316 0.655 RESID 51 (K): CA 55.522 55.522 56.162 -0.640 RESID 51 (K): CB 33.837 33.837 32.816 1.021 RESID 51 (K): H 7.272 7.272 8.097 -0.825 RESID 52 (D): N 124.813 124.813 126.508 -1.695 RESID 52 (D): HA 4.494 4.494 4.547 -0.053 RESID 52 (D): C 178.348 178.348 177.872 0.476 RESID 52 (D): CA 52.399 52.399 54.740 -2.341 RESID 52 (D): CB 41.332 41.332 42.267 -0.935 RESID 52 (D): H 8.619 8.619 8.432 0.187 RESID 53 (K): N 117.379 117.379 119.029 -1.650 RESID 53 (K): HA 4.006 4.006 4.072 -0.066 RESID 53 (K): C 177.515 177.515 177.705 -0.190 RESID 53 (K): CA 58.901 58.901 58.791 0.110 RESID 53 (K): CB 31.852 31.852 32.444 -0.592 RESID 53 (K): H 8.288 8.288 8.519 -0.231 RESID 54 (S): N 115.138 115.138 113.857 1.281 RESID 54 (S): HA 4.451 4.451 4.410 0.041 RESID 54 (S): C 173.965 173.965 175.169 -1.204 RESID 54 (S): CA 58.442 58.442 58.082 0.360 RESID 54 (S): CB 63.953 63.953 63.494 0.459 RESID 54 (S): H 8.060 8.060 7.816 0.244 RESID 55 (G): N 108.958 108.958 109.782 -0.824 RESID 55 (G): C 173.128 173.128 172.897 0.231 RESID 55 (G): CA 45.019 45.019 45.350 -0.331 RESID 55 (G): H 7.965 7.965 7.807 0.158 RESID 56 (N): N 119.113 119.113 117.682 1.431 RESID 56 (N): HA 4.671 4.671 4.641 0.030 RESID 56 (N): C 175.110 175.110 174.452 0.658 RESID 56 (N): CA 51.917 51.917 51.553 0.364 RESID 56 (N): CB 39.826 39.826 40.033 -0.207 RESID 56 (N): H 8.140 8.140 7.590 0.550 RESID 57 (W): N 123.338 123.338 123.806 -0.468 RESID 57 (W): HA 4.710 4.710 4.774 -0.064 RESID 57 (W): C 176.939 176.939 176.863 0.076 RESID 57 (W): CA 57.354 57.354 57.341 0.013 RESID 57 (W): CB 30.127 30.127 29.823 0.304 RESID 57 (W): H 8.585 8.585 8.313 0.272 RESID 58 (T): N 119.326 119.326 119.651 -0.325 RESID 58 (T): HA 4.672 4.672 4.671 0.001 RESID 58 (T): C 172.866 172.866 173.499 -0.633 RESID 58 (T): CA 60.382 60.382 60.456 -0.074 RESID 58 (T): CB 71.617 71.617 71.154 0.463 RESID 58 (T): H 9.531 9.531 9.098 0.433 RESID 59 (D): N 124.683 124.683 128.824 -4.141 RESID 59 (D): HA 4.471 4.471 4.475 -0.004 RESID 59 (D): C 175.085 175.085 175.447 -0.362 RESID 59 (D): CA 57.143 57.143 56.309 0.834 RESID 59 (D): CB 40.513 40.513 41.032 -0.519 RESID 59 (D): H 8.569 8.569 8.831 -0.262 RESID 60 (L): N 125.831 125.831 126.368 -0.537 RESID 60 (L): HA 4.624 4.624 4.374 0.250 RESID 60 (L): C 175.696 175.696 175.951 -0.255 RESID 60 (L): CA 55.849 55.849 54.720 1.129 RESID 60 (L): CB 43.167 43.167 43.915 -0.748 RESID 60 (L): H 8.686 8.686 8.433 0.253 RESID 61 (G): N 103.452 103.452 104.661 -1.209 RESID 61 (G): C 171.024 171.024 172.184 -1.160 RESID 61 (G): CA 46.548 46.548 45.395 1.153 RESID 61 (G): H 7.371 7.371 7.625 -0.254 RESID 62 (D): N 123.647 123.647 120.283 3.364 RESID 62 (D): HA 5.339 5.339 5.312 0.027 RESID 62 (D): C 173.343 173.343 173.797 -0.454 RESID 62 (D): CA 53.103 53.103 53.798 -0.695 RESID 62 (D): CB 44.155 44.155 45.678 -1.522 RESID 62 (D): H 8.531 8.531 7.644 0.887 RESID 63 (L): N 125.040 125.040 123.737 1.303 RESID 63 (L): HA 5.013 5.013 4.700 0.313 RESID 63 (L): C 174.579 174.579 175.267 -0.688 RESID 63 (L): CA 52.944 52.944 53.749 -0.805 RESID 63 (L): CB 44.403 44.403 44.486 -0.083 RESID 63 (L): H 9.674 9.674 8.940 0.734 RESID 64 (V): N 128.001 128.001 128.940 -0.939 RESID 64 (V): HA 4.429 4.429 4.212 0.217 RESID 64 (V): C 175.506 175.506 175.397 0.109 RESID 64 (V): CA 60.930 60.930 61.642 -0.712 RESID 64 (V): CB 32.657 32.657 30.166 2.491 RESID 64 (V): H 9.380 9.380 9.116 0.264 RESID 65 (V): N 130.035 130.035 129.311 0.724 RESID 65 (V): HA 3.971 3.971 3.694 0.277 RESID 65 (V): C 173.633 173.633 174.740 -1.107 RESID 65 (V): CA 61.631 61.631 61.589 0.042 RESID 65 (V): CB 31.282 31.282 29.365 1.917 RESID 65 (V): H 8.912 8.912 8.610 0.302 RESID 66 (R): N 124.079 124.079 128.042 -3.963 RESID 66 (R): HA 5.049 5.049 4.576 0.473 RESID 66 (R): C 174.282 174.282 175.263 -0.981 RESID 66 (R): CA 54.517 54.517 55.025 -0.508 RESID 66 (R): CB 34.148 34.148 32.784 1.364 RESID 66 (R): H 8.679 8.679 8.272 0.407 RESID 67 (K): N 125.614 125.614 123.740 1.874 RESID 67 (K): HA 4.449 4.449 4.491 -0.042 RESID 67 (K): C 175.724 175.724 176.321 -0.597 RESID 67 (K): CA 55.211 55.211 55.416 -0.205 RESID 67 (K): CB 31.952 31.952 33.164 -1.212 RESID 67 (K): H 8.728 8.728 8.093 0.635 RESID 68 (E): N 129.498 129.498 125.343 4.155 RESID 68 (E): HA 4.644 4.644 4.510 0.134 RESID 68 (E): C 175.458 175.458 177.773 -2.315 RESID 68 (E): CA 54.342 54.342 54.484 -0.142 RESID 68 (E): CB 31.929 31.929 30.669 1.260 RESID 68 (E): H 8.108 8.108 8.222 -0.114 RESID 69 (E): N 120.256 120.256 120.035 0.221 RESID 69 (E): HA 3.861 3.861 4.142 -0.281 RESID 69 (E): C 177.059 177.059 176.543 0.516 RESID 69 (E): CA 59.739 59.739 58.527 1.212 RESID 69 (E): CB 29.169 29.169 29.671 -0.502 RESID 69 (E): H 8.739 8.739 8.858 -0.119 RESID 70 (N): N 113.475 113.475 117.425 -3.950 RESID 70 (N): HA 4.857 4.857 4.959 -0.102 RESID 70 (N): C 174.568 174.568 174.281 0.287 RESID 70 (N): CA 51.934 51.934 52.881 -0.947 RESID 70 (N): CB 39.441 39.441 39.014 0.427 RESID 70 (N): H 7.939 7.939 8.143 -0.204 RESID 71 (G): N 109.686 109.686 108.101 1.585 RESID 71 (G): C 173.129 173.129 172.186 0.943 RESID 71 (G): CA 44.846 44.846 44.655 0.191 RESID 71 (G): H 8.828 8.828 7.797 1.031 RESID 72 (I): N 121.127 121.127 120.278 0.849 RESID 72 (I): HA 4.843 4.843 4.565 0.278 RESID 72 (I): C 173.362 173.362 173.717 -0.355 RESID 72 (I): CA 59.636 59.636 60.226 -0.590 RESID 72 (I): CB 43.589 43.589 41.316 2.273 RESID 72 (I): H 8.128 8.128 7.946 0.182 RESID 73 (D): N 126.315 126.315 127.329 -1.014 RESID 73 (D): HA 5.167 5.167 5.207 -0.040 RESID 73 (D): C 174.750 174.750 175.282 -0.532 RESID 73 (D): CA 53.162 53.162 53.345 -0.183 RESID 73 (D): CB 44.978 44.978 43.730 1.248 RESID 73 (D): H 8.772 8.772 9.001 -0.229 RESID 74 (T): N 113.015 113.015 115.876 -2.861 RESID 74 (T): HA 5.572 5.572 4.978 0.594 RESID 74 (T): C 173.614 173.614 174.288 -0.674 RESID 74 (T): CA 58.733 58.733 58.826 -0.093 RESID 74 (T): CB 71.012 71.012 70.276 0.736 RESID 74 (T): H 8.347 8.347 8.621 -0.274 RESID 75 (G): N 112.492 112.492 108.755 3.737 RESID 75 (G): C 170.952 170.952 172.129 -1.177 RESID 75 (G): CA 44.249 44.249 44.806 -0.557 RESID 75 (G): H 9.259 9.259 8.200 1.059 RESID 76 (L): N 125.155 125.155 125.640 -0.485 RESID 76 (L): HA 4.938 4.938 4.728 0.210 RESID 76 (L): C 174.874 174.874 174.909 -0.035 RESID 76 (L): CA 53.275 53.275 54.390 -1.115 RESID 76 (L): CB 44.888 44.888 43.126 1.762 RESID 76 (L): H 8.686 8.686 8.578 0.108 RESID 77 (N): N 125.999 125.999 125.028 0.971 RESID 77 (N): HA 5.566 5.566 4.977 0.589 RESID 77 (N): C 174.084 174.084 173.855 0.229 RESID 77 (N): CA 51.687 51.687 52.748 -1.061 RESID 77 (N): CB 39.168 39.168 39.744 -0.576 RESID 77 (N): H 9.044 9.044 8.800 0.244 RESID 78 (A): N 127.701 127.701 128.424 -0.723 RESID 78 (A): HA 4.802 4.802 4.823 -0.021 RESID 78 (A): C 177.648 177.648 177.498 0.150 RESID 78 (A): CA 51.309 51.309 50.335 0.974 RESID 78 (A): CB 20.880 20.880 17.987 2.893 RESID 78 (A): H 8.848 8.848 8.592 0.256 RESID 79 (G): N 114.006 114.006 112.920 1.086 RESID 79 (G): C 175.290 175.290 175.561 -0.271 RESID 79 (G): CA 47.274 47.274 46.476 0.798 RESID 79 (G): H 9.187 9.187 8.151 1.036 RESID 80 (G): N 109.673 109.673 112.763 -3.090 RESID 80 (G): C 173.590 173.590 173.467 0.123 RESID 80 (G): CA 45.304 45.304 44.678 0.626 RESID 80 (G): H 8.809 8.809 8.753 0.056 RESID 81 (H): N 121.025 121.025 120.675 0.350 RESID 81 (H): HA 4.713 4.713 4.889 -0.176 RESID 81 (H): C 173.845 173.845 173.071 0.774 RESID 81 (H): CA 55.512 55.512 55.856 -0.344 RESID 81 (H): CB 33.293 33.293 32.294 0.999 RESID 81 (H): H 7.960 7.960 7.782 0.178 RESID 82 (S): N 121.145 121.145 119.840 1.305 RESID 82 (S): HA 5.548 5.548 5.457 0.091 RESID 82 (S): C 173.236 173.236 172.740 0.496 RESID 82 (S): CA 56.764 56.764 57.216 -0.452 RESID 82 (S): CB 64.349 64.349 65.752 -1.403 RESID 82 (S): H 8.219 8.219 8.275 -0.056 RESID 83 (A): N 126.866 126.866 124.981 1.885 RESID 83 (A): HA 4.502 4.502 4.567 -0.065 RESID 83 (A): C 176.119 176.119 175.602 0.517 RESID 83 (A): CA 51.292 51.292 51.942 -0.650 RESID 83 (A): CB 22.519 22.519 20.975 1.544 RESID 83 (A): H 8.027 8.027 8.536 -0.509 RESID 84 (T): N 117.798 117.798 116.282 1.516 RESID 84 (T): HA 4.202 4.202 4.278 -0.076 RESID 84 (T): C 172.498 172.498 173.839 -1.341 RESID 84 (T): CA 64.824 64.824 64.012 0.812 RESID 84 (T): CB 68.822 68.822 68.348 0.474 RESID 84 (T): H 8.273 8.273 8.230 0.043 RESID 85 (F): N 131.757 131.757 125.766 5.991 RESID 85 (F): HA 4.807 4.807 4.638 0.169 RESID 85 (F): C 176.135 176.135 173.997 2.138 RESID 85 (F): CA 60.023 60.023 59.487 0.535 RESID 85 (F): CB 40.199 40.199 42.270 -2.071 RESID 85 (F): H 9.697 9.697 8.602 1.095 RESID 86 (F): N 111.641 111.641 111.207 0.434 RESID 86 (F): HA 5.132 5.132 4.920 0.212 RESID 86 (F): C 172.878 172.878 172.718 0.160 RESID 86 (F): CA 57.755 57.755 56.085 1.670 RESID 86 (F): CB 41.420 41.420 41.220 0.200 RESID 86 (F): H 7.519 7.519 7.964 -0.445 RESID 87 (S): N 115.945 115.945 113.892 2.053 RESID 87 (S): HA 5.531 5.531 5.429 0.102 RESID 87 (S): C 172.950 172.950 173.144 -0.194 RESID 87 (S): CA 57.232 57.232 57.475 -0.243 RESID 87 (S): CB 66.926 66.926 65.950 0.976 RESID 87 (S): H 9.398 9.398 9.147 0.251 RESID 88 (L): N 118.674 118.674 118.077 0.597 RESID 88 (L): HA 5.056 5.056 5.088 -0.032 RESID 88 (L): C 175.519 175.519 175.673 -0.154 RESID 88 (L): CA 54.930 54.930 53.316 1.614 RESID 88 (L): CB 44.255 44.255 44.718 -0.463 RESID 88 (L): H 9.123 9.123 8.932 0.191 RESID 89 (E): N 121.094 121.094 119.170 1.924 RESID 89 (E): HA 4.434 4.434 4.464 -0.030 RESID 89 (E): C 177.285 177.285 177.744 -0.459 RESID 89 (E): CA 56.055 56.055 55.504 0.551 RESID 89 (E): CB 31.781 31.781 30.420 1.361 RESID 89 (E): H 8.915 8.915 8.687 0.228 RESID 90 (E): N 121.440 121.440 121.982 -0.542 RESID 90 (E): HA 3.971 3.971 3.984 -0.013 RESID 90 (E): C 178.731 178.731 178.224 0.507 RESID 90 (E): CA 59.171 59.171 59.815 -0.644 RESID 90 (E): CB 29.604 29.604 29.657 -0.053 RESID 90 (E): H 8.447 8.447 8.871 -0.424 RESID 91 (E): N 115.741 115.741 117.434 -1.693 RESID 91 (E): HA 4.169 4.169 4.159 0.010 RESID 91 (E): C 176.817 176.817 176.738 0.079 RESID 91 (E): CA 58.878 58.878 58.121 0.757 RESID 91 (E): CB 29.299 29.299 29.112 0.187 RESID 91 (E): H 9.053 9.053 8.628 0.425 RESID 92 (V): N 117.758 117.758 116.857 0.901 RESID 92 (V): HA 4.324 4.324 4.168 0.156 RESID 92 (V): C 175.784 175.784 176.849 -1.065 RESID 92 (V): CA 61.604 61.604 62.404 -0.800 RESID 92 (V): CB 33.306 33.306 32.692 0.614 RESID 92 (V): H 7.785 7.785 7.935 -0.150 RESID 93 (V): N 121.965 121.965 122.696 -0.731 RESID 93 (V): HA 3.305 3.305 3.629 -0.324 RESID 93 (V): C 176.584 176.584 177.617 -1.033 RESID 93 (V): CA 67.814 67.814 67.203 0.611 RESID 93 (V): CB 31.254 31.254 30.843 0.411 RESID 93 (V): H 7.630 7.630 7.599 0.031 RESID 94 (N): N 116.840 116.840 116.038 0.802 RESID 94 (N): HA 4.395 4.395 4.405 -0.010 RESID 94 (N): C 178.056 178.056 177.055 1.001 RESID 94 (N): CA 56.808 56.808 55.912 0.896 RESID 94 (N): CB 37.422 37.422 37.847 -0.425 RESID 94 (N): H 8.662 8.662 8.959 -0.297 RESID 95 (N): N 119.903 119.903 120.448 -0.545 RESID 95 (N): HA 4.573 4.573 4.433 0.140 RESID 95 (N): C 176.018 176.018 177.333 -1.315 RESID 95 (N): CA 56.115 56.115 55.927 0.188 RESID 95 (N): CB 39.008 39.008 37.919 1.089 RESID 95 (N): H 8.364 8.364 7.616 0.748 RESID 96 (F): N 120.574 120.574 121.468 -0.894 RESID 96 (F): HA 3.436 3.436 4.427 -0.991 RESID 96 (F): C 175.391 175.391 177.431 -2.040 RESID 96 (F): CA 61.168 61.168 61.559 -0.391 RESID 96 (F): CB 39.263 39.263 39.407 -0.144 RESID 96 (F): H 8.781 8.781 8.840 -0.059 RESID 97 (V): N 116.641 116.641 118.892 -2.251 RESID 97 (V): HA 3.078 3.078 3.338 -0.260 RESID 97 (V): C 177.328 177.328 178.007 -0.679 RESID 97 (V): CA 66.882 66.882 66.751 0.131 RESID 97 (V): CB 31.674 31.674 30.822 0.852 RESID 97 (V): H 8.112 8.112 8.027 0.085 RESID 98 (K): N 118.744 118.744 120.555 -1.811 RESID 98 (K): HA 3.829 3.829 4.087 -0.258 RESID 98 (K): C 178.458 178.458 178.976 -0.518 RESID 98 (K): CA 59.464 59.464 59.932 -0.468 RESID 98 (K): CB 32.862 32.862 32.713 0.149 RESID 98 (K): H 7.205 7.205 7.591 -0.386 RESID 99 (V): N 117.524 117.524 116.718 0.806 RESID 99 (V): HA 3.542 3.542 4.013 -0.471 RESID 99 (V): C 179.869 179.869 177.771 2.098 RESID 99 (V): CA 65.258 65.258 65.120 0.138 RESID 99 (V): CB 30.946 30.946 30.986 -0.041 RESID 99 (V): H 8.801 8.801 7.849 0.952 RESID 100 (M): N 118.084 118.084 117.696 0.388 RESID 100 (M): HA 4.363 4.363 4.299 0.064 RESID 100 (M): C 173.419 173.419 175.727 -2.308 RESID 100 (M): CA 54.871 54.871 57.174 -2.303 RESID 100 (M): CB 30.403 30.403 32.130 -1.726 RESID 100 (M): H 7.936 7.936 8.193 -0.257 RESID 101 (T): N 98.633 98.633 106.884 -8.251 RESID 101 (T): HA 4.481 4.481 4.505 -0.024 RESID 101 (T): C 175.633 175.633 175.600 0.033 RESID 101 (T): CA 61.276 61.276 62.785 -1.509 RESID 101 (T): CB 71.116 71.116 70.527 0.589 RESID 101 (T): H 6.872 6.872 7.717 -0.845 RESID 102 (E): N 116.446 116.446 121.107 -4.661 RESID 102 (E): HA 4.511 4.511 4.561 -0.050 RESID 102 (E): C 177.524 177.524 176.002 1.522 RESID 102 (E): CA 56.440 56.440 55.843 0.597 RESID 102 (E): CB 32.670 32.670 32.870 -0.200 RESID 102 (E): H 8.012 8.012 8.359 -0.347 RESID 103 (G): N 110.008 110.008 108.084 1.924 RESID 103 (G): C 172.048 172.048 174.094 -2.046 RESID 103 (G): CA 43.366 43.366 44.958 -1.592 RESID 103 (G): H 7.662 7.662 7.581 0.081 RESID 104 (G): N 108.338 108.338 106.971 1.367 RESID 104 (G): C 171.098 171.098 171.205 -0.107 RESID 104 (G): CA 44.777 44.777 45.019 -0.242 RESID 104 (G): H 7.945 7.945 7.756 0.189 RESID 105 (S): N 115.693 115.693 115.517 0.176 RESID 105 (S): HA 5.830 5.830 5.343 0.487 RESID 105 (S): C 173.498 173.498 173.011 0.487 RESID 105 (S): CA 56.368 56.368 57.483 -1.115 RESID 105 (S): CB 66.417 66.417 64.847 1.571 RESID 105 (S): H 8.380 8.380 7.795 0.585 RESID 106 (F): N 118.465 118.465 123.860 -5.395 RESID 106 (F): HA 4.910 4.910 4.845 0.065 RESID 106 (F): C 171.435 171.435 174.894 -3.459 RESID 106 (F): CA 55.978 55.978 55.941 0.038 RESID 106 (F): CB 41.362 41.362 42.954 -1.592 RESID 106 (F): H 8.668 8.668 8.226 0.442 RESID 107 (K): N 120.523 120.523 122.540 -2.017 RESID 107 (K): HA 4.305 4.305 4.642 -0.337 RESID 107 (K): C 176.182 176.182 176.921 -0.739 RESID 107 (K): CA 55.728 55.728 56.421 -0.693 RESID 107 (K): CB 33.773 33.773 33.294 0.479 RESID 107 (K): H 8.170 8.170 8.590 -0.420 RESID 108 (T): N 114.065 114.065 112.084 1.981 RESID 108 (T): HA 4.488 4.488 4.667 -0.179 RESID 108 (T): C 173.924 173.924 174.590 -0.666 RESID 108 (T): CA 60.806 60.806 60.144 0.662 RESID 108 (T): CB 70.606 70.606 72.540 -1.934 RESID 108 (T): H 7.717 7.717 8.356 -0.639 RESID 109 (S): N 117.669 117.669 118.784 -1.115 RESID 109 (S): HA 4.538 4.538 4.241 0.297 RESID 109 (S): C 176.265 176.265 174.086 2.179 RESID 109 (S): CA 59.684 59.684 61.540 -1.856 RESID 109 (S): CB 62.627 62.627 63.444 -0.817 RESID 109 (S): H 9.025 9.025 8.905 0.120 RESID 110 (L): N 122.502 122.502 116.969 5.533 RESID 110 (L): HA 4.663 4.663 4.815 -0.152 RESID 110 (L): C 174.426 174.426 174.277 0.149 RESID 110 (L): CA 54.712 54.712 54.260 0.452 RESID 110 (L): CB 46.991 46.991 46.578 0.413 RESID 110 (L): H 7.206 7.206 8.070 -0.864 RESID 111 (Y): N 122.846 122.846 122.541 0.305 RESID 111 (Y): HA 4.512 4.512 5.009 -0.497 RESID 111 (Y): C 173.016 173.016 174.290 -1.274 RESID 111 (Y): CA 58.230 58.230 56.915 1.315 RESID 111 (Y): CB 41.621 41.621 40.420 1.201 RESID 111 (Y): H 8.464 8.464 8.269 0.195 RESID 112 (Y): N 124.215 124.215 127.723 -3.508 RESID 112 (Y): HA 4.479 4.479 4.517 -0.038 RESID 112 (Y): C 176.308 176.308 176.532 -0.224 RESID 112 (Y): CA 58.645 58.645 59.041 -0.397 RESID 112 (Y): CB 40.248 40.248 39.435 0.813 RESID 112 (Y): H 7.800 7.800 8.840 -1.040 RESID 113 (G): N 105.222 105.222 106.499 -1.277 RESID 113 (G): C 171.965 171.965 173.802 -1.837 RESID 113 (G): CA 45.855 45.855 44.701 1.154 RESID 113 (G): H 6.798 6.798 7.456 -0.658 RESID 114 (Y): N 121.683 121.683 122.840 -1.157 RESID 114 (Y): HA 4.847 4.847 4.594 0.253 RESID 114 (Y): C 175.281 175.281 177.966 -2.685 RESID 114 (Y): CA 55.035 55.035 59.150 -4.115 RESID 114 (Y): CB 40.789 40.789 40.092 0.697 RESID 114 (Y): H 8.778 8.778 8.479 0.299 RESID 115 (K): N 119.987 119.987 123.471 -3.484 RESID 115 (K): HA 3.708 3.708 3.905 -0.197 RESID 115 (K): C 175.405 175.405 177.026 -1.621 RESID 115 (K): CA 58.829 58.829 58.728 0.101 RESID 115 (K): CB 33.096 33.096 31.505 1.591 RESID 115 (K): H 5.401 5.401 8.135 -2.734 RESID 116 (E): N 117.051 117.051 118.216 -1.165 RESID 116 (E): HA 4.346 4.346 4.207 0.139 RESID 116 (E): C 176.393 176.393 176.462 -0.069 RESID 116 (E): CA 56.627 56.627 57.234 -0.607 RESID 116 (E): CB 29.883 29.883 29.970 -0.087 RESID 116 (E): H 7.583 7.583 8.033 -0.450 RESID 117 (E): N 120.060 120.060 119.137 0.923 RESID 117 (E): C 178.366 178.366 177.154 1.212 RESID 117 (E): CA 57.015 57.015 57.116 -0.101 RESID 117 (E): CB 32.376 32.376 29.909 2.467 RESID 117 (E): H 8.047 8.047 7.600 0.447 RESID 118 (Q): N 121.938 121.938 122.311 -0.373 RESID 118 (Q): HA 3.957 3.957 4.220 -0.263 RESID 118 (Q): C 177.462 177.462 178.097 -0.635 RESID 118 (Q): CA 59.145 59.145 58.705 0.440 RESID 118 (Q): CB 28.005 28.005 29.282 -1.277 RESID 118 (Q): H 8.911 8.911 8.368 0.543 RESID 119 (S): N 113.126 113.126 115.084 -1.958 RESID 119 (S): HA 4.057 4.057 4.423 -0.366 RESID 119 (S): C 175.998 175.998 175.391 0.607 RESID 119 (S): CA 59.581 59.581 60.272 -0.691 RESID 119 (S): CB 64.139 64.139 63.008 1.131 RESID 119 (S): H 8.433 8.433 8.748 -0.315 RESID 120 (V): N 123.203 123.203 122.392 0.811 RESID 120 (V): HA 4.023 4.023 4.092 -0.069 RESID 120 (V): C 175.262 175.262 176.901 -1.639 RESID 120 (V): CA 65.339 65.339 64.928 0.411 RESID 120 (V): CB 32.011 32.011 31.399 0.612 RESID 120 (V): H 7.206 7.206 8.206 -1.000 RESID 121 (I): N 117.668 117.668 118.150 -0.482 RESID 121 (I): HA 4.016 4.016 3.919 0.097 RESID 121 (I): C 177.206 177.206 177.196 0.010 RESID 121 (I): CA 63.076 63.076 63.782 -0.706 RESID 121 (I): CB 37.180 37.180 37.950 -0.770 RESID 121 (I): H 7.088 7.088 7.534 -0.446 RESID 122 (N): N 114.907 114.907 114.792 0.115 RESID 122 (N): HA 4.958 4.958 4.937 0.021 RESID 122 (N): C 176.159 176.159 175.321 0.838 RESID 122 (N): CA 54.155 54.155 52.780 1.375 RESID 122 (N): CB 41.071 41.071 42.481 -1.410 RESID 122 (N): H 8.628 8.628 7.816 0.812 RESID 123 (G): N 110.203 110.203 109.125 1.078 RESID 123 (G): C 173.332 173.332 172.990 0.342 RESID 123 (G): CA 44.598 44.598 44.489 0.109 RESID 123 (G): H 8.201 8.201 8.260 -0.059 RESID 124 (I): N 117.657 117.657 122.399 -4.742 RESID 124 (I): HA 4.391 4.391 4.186 0.205 RESID 124 (I): C 175.895 175.895 175.504 0.391 RESID 124 (I): CA 59.987 59.987 60.291 -0.305 RESID 124 (I): CB 41.246 41.246 39.159 2.087 RESID 124 (I): H 8.697 8.697 7.866 0.831 RESID 125 (Q): N 125.464 125.464 127.293 -1.829 RESID 125 (Q): HA 4.716 4.716 4.484 0.232 RESID 125 (Q): C 176.524 176.524 176.197 0.327 RESID 125 (Q): CA 55.350 55.350 56.233 -0.883 RESID 125 (Q): CB 30.532 30.532 29.330 1.202 RESID 125 (Q): H 8.692 8.692 8.667 0.025 RESID 126 (N): N 116.781 116.781 115.641 1.140 RESID 126 (N): HA 4.782 4.782 4.340 0.442 RESID 126 (N): C 174.174 174.174 174.634 -0.460 RESID 126 (N): CA 54.159 54.159 54.424 -0.265 RESID 126 (N): CB 37.012 37.012 37.174 -0.162 RESID 126 (N): H 7.926 7.926 8.637 -0.711 RESID 127 (K): N 118.761 118.761 121.033 -2.272 RESID 127 (K): HA 4.025 4.025 4.145 -0.120 RESID 127 (K): C 176.391 176.391 175.919 0.472 RESID 127 (K): CA 56.058 56.058 56.477 -0.419 RESID 127 (K): CB 33.075 33.075 33.185 -0.110 RESID 127 (K): H 7.157 7.157 7.624 -0.467 RESID 128 (E): N 132.000 132.000 126.528 5.472 RESID 128 (E): HA 4.391 4.391 4.426 -0.035 RESID 128 (E): C 174.446 174.446 175.647 -1.201 RESID 128 (E): CA 56.031 56.031 56.332 -0.301 RESID 128 (E): CB 30.573 30.573 30.232 0.341 RESID 128 (E): H 8.981 8.981 8.601 0.380 RESID 129 (I): N 129.425 129.425 128.030 1.395 RESID 129 (I): HA 4.120 4.120 4.283 -0.163 RESID 129 (I): C 173.679 173.679 174.526 -0.847 RESID 129 (I): CA 58.593 58.593 58.709 -0.116 RESID 129 (I): CB 36.372 36.372 39.056 -2.683 RESID 129 (I): H 8.605 8.605 7.946 0.659 RESID 130 (I): N 126.991 126.991 128.620 -1.629 RESID 130 (I): HA 4.685 4.685 4.468 0.217 RESID 130 (I): C 176.952 176.952 175.903 1.049 RESID 130 (I): CA 59.918 59.918 60.186 -0.268 RESID 130 (I): CB 39.603 39.603 38.688 0.915 RESID 130 (I): H 8.333 8.333 8.865 -0.532 RESID 131 (T): N 118.698 118.698 120.512 -1.814 RESID 131 (T): HA 5.903 5.903 5.445 0.458 RESID 131 (T): C 174.733 174.733 174.873 -0.140 RESID 131 (T): CA 58.391 58.391 60.083 -1.692 RESID 131 (T): CB 71.169 71.169 70.345 0.824 RESID 131 (T): H 9.556 9.556 8.949 0.607 RESID 132 (K): N 119.340 119.340 122.092 -2.752 RESID 132 (K): HA 4.711 4.711 4.703 0.008 RESID 132 (K): C 174.454 174.454 174.596 -0.142 RESID 132 (K): CA 54.841 54.841 55.237 -0.396 RESID 132 (K): CB 36.059 36.059 35.694 0.365 RESID 132 (K): H 8.986 8.986 8.786 0.200 RESID 133 (I): N 122.404 122.404 124.096 -1.692 RESID 133 (I): HA 5.053 5.053 4.799 0.254 RESID 133 (I): C 176.527 176.527 176.387 0.140 RESID 133 (I): CA 61.252 61.252 61.400 -0.148 RESID 133 (I): CB 38.328 38.328 38.353 -0.025 RESID 133 (I): H 8.560 8.560 8.675 -0.115 RESID 134 (E): N 128.438 128.438 128.007 0.431 RESID 134 (E): HA 4.727 4.727 4.666 0.061 RESID 134 (E): C 174.467 174.467 174.833 -0.366 RESID 134 (E): CA 54.922 54.922 54.811 0.111 RESID 134 (E): CB 34.668 34.668 34.095 0.573 RESID 134 (E): H 9.412 9.412 8.848 0.564 RESID 135 (K): N 123.027 123.027 122.431 0.596 RESID 135 (K): HA 4.957 4.957 4.935 0.022 RESID 135 (K): C 176.433 176.433 176.441 -0.008 RESID 135 (K): CA 55.789 55.789 56.868 -1.079 RESID 135 (K): CB 33.535 33.535 33.637 -0.102 RESID 135 (K): H 8.790 8.790 8.621 0.169 RESID 136 (I): N 125.979 125.979 120.550 5.429 RESID 136 (I): HA 4.059 4.059 4.288 -0.229 RESID 136 (I): C 175.979 175.979 176.713 -0.734 RESID 136 (I): CA 61.403 61.403 62.223 -0.820 RESID 136 (I): CB 39.308 39.308 39.445 -0.137 RESID 136 (I): H 9.023 9.023 8.238 0.785 RESID 137 (D): N 128.442 128.442 118.847 9.595 RESID 137 (D): HA 4.285 4.285 4.802 -0.517 RESID 137 (D): C 176.425 176.425 177.004 -0.579 RESID 137 (D): CA 55.459 55.459 53.830 1.629 RESID 137 (D): CB 39.833 39.833 41.807 -1.974 RESID 137 (D): H 9.394 9.394 8.537 0.857 RESID 138 (G): N 102.670 102.670 107.172 -4.502 RESID 138 (G): C 173.883 173.883 174.386 -0.503 RESID 138 (G): CA 45.635 45.635 44.883 0.752 RESID 138 (G): H 8.532 8.532 8.064 0.468 RESID 139 (T): N 118.157 118.157 118.200 -0.043 RESID 139 (T): HA 4.536 4.536 4.385 0.151 RESID 139 (T): C 172.950 172.950 173.927 -0.977 RESID 139 (T): CA 61.600 61.600 61.966 -0.366 RESID 139 (T): CB 71.414 71.414 69.637 1.777 RESID 139 (T): H 7.813 7.813 8.011 -0.198 RESID 140 (E): N 123.684 123.684 125.674 -1.990 RESID 140 (E): HA 4.419 4.419 4.287 0.132 RESID 140 (E): C 175.667 175.667 175.282 0.385 RESID 140 (E): CA 57.859 57.859 56.891 0.968 RESID 140 (E): CB 31.315 31.315 29.926 1.389 RESID 140 (E): H 8.806 8.806 8.685 0.121 RESID 141 (Y): N 123.889 123.889 123.472 0.417 RESID 141 (Y): HA 4.773 4.773 5.244 -0.471 RESID 141 (Y): C 174.941 174.941 175.496 -0.555 RESID 141 (Y): CA 57.473 57.473 57.248 0.225 RESID 141 (Y): CB 41.317 41.317 42.117 -0.799 RESID 141 (Y): H 9.458 9.458 9.018 0.440 RESID 142 (I): N 122.580 122.580 121.153 1.427 RESID 142 (I): HA 4.879 4.879 5.115 -0.236 RESID 142 (I): C 175.246 175.246 174.419 0.827 RESID 142 (I): CA 57.969 57.969 58.883 -0.914 RESID 142 (I): CB 37.954 37.954 42.248 -4.294 RESID 142 (I): H 9.181 9.181 9.090 0.091 RESID 143 (T): N 118.894 118.894 120.918 -2.024 RESID 143 (T): HA 5.959 5.959 5.159 0.800 RESID 143 (T): C 174.140 174.140 173.333 0.807 RESID 143 (T): CA 58.448 58.448 59.232 -0.784 RESID 143 (T): CB 71.840 71.840 71.836 0.004 RESID 143 (T): H 9.312 9.312 9.004 0.308 RESID 144 (F): N 113.633 113.633 116.860 -3.227 RESID 144 (F): HA 5.289 5.289 5.437 -0.148 RESID 144 (F): C 173.728 173.728 174.420 -0.692 RESID 144 (F): CA 56.725 56.725 56.104 0.621 RESID 144 (F): CB 41.335 41.335 41.373 -0.038 RESID 144 (F): H 8.548 8.548 7.548 1.000 RESID 145 (S): N 114.684 114.684 119.133 -4.449 RESID 145 (S): HA 5.515 5.515 4.572 0.943 RESID 145 (S): C 174.934 174.934 174.828 0.106 RESID 145 (S): CA 57.356 57.356 58.421 -1.065 RESID 145 (S): CB 65.118 65.118 63.302 1.816 RESID 145 (S): H 8.425 8.425 8.524 -0.099 RESID 146 (G): N 111.303 111.303 112.281 -0.978 RESID 146 (G): C 173.182 173.182 173.616 -0.434 RESID 146 (G): CA 43.956 43.956 43.496 0.460 RESID 146 (G): H 9.069 9.069 8.442 0.627 RESID 147 (D): N 127.236 127.236 119.036 8.200 RESID 147 (D): HA 4.932 4.932 4.499 0.433 RESID 147 (D): C 175.280 175.280 175.833 -0.553 RESID 147 (D): CA 52.141 52.141 54.350 -2.209 RESID 147 (D): CB 45.216 45.216 41.612 3.604 RESID 147 (D): H 10.227 10.227 8.589 1.638 RESID 148 (K): N 118.854 118.854 118.645 0.209 RESID 148 (K): HA 4.443 4.443 4.983 -0.540 RESID 148 (K): C 176.246 176.246 177.233 -0.987 RESID 148 (K): CA 56.733 56.733 56.088 0.645 RESID 148 (K): CB 33.737 33.737 33.307 0.430 RESID 148 (K): H 8.313 8.313 8.589 -0.276 RESID 149 (I): N 122.932 122.932 120.728 2.204 RESID 149 (I): HA 4.291 4.291 4.494 -0.203 RESID 149 (I): C 177.632 177.632 175.884 1.748 RESID 149 (I): CA 59.410 59.410 59.385 0.025 RESID 149 (I): CB 37.690 37.690 39.193 -1.503 RESID 149 (I): H 8.252 8.252 8.366 -0.114 RESID 150 (K): N 128.757 128.757 119.010 9.747 RESID 150 (K): HA 3.986 3.986 4.332 -0.346 RESID 150 (K): C 176.862 176.862 177.072 -0.210 RESID 150 (K): CA 58.351 58.351 57.676 0.675 RESID 150 (K): CB 32.996 32.996 32.785 0.211 RESID 150 (K): H 8.880 8.880 8.418 0.462 RESID 151 (N): N 117.661 117.661 117.634 0.027 RESID 151 (N): HA 4.463 4.463 4.838 -0.375 RESID 151 (N): C 174.654 174.654 174.703 -0.049 RESID 151 (N): CA 54.591 54.591 54.155 0.436 RESID 151 (N): CB 37.578 37.578 37.984 -0.406 RESID 151 (N): H 9.036 9.036 8.521 0.515 RESID 152 (S): N 112.891 112.891 113.613 -0.722 RESID 152 (S): HA 4.697 4.697 4.588 0.109 RESID 152 (S): C 175.168 175.168 174.120 1.048 RESID 152 (S): CA 57.309 57.309 58.978 -1.669 RESID 152 (S): CB 64.910 64.910 64.880 0.030 RESID 152 (S): H 7.879 7.879 7.803 0.076 RESID 153 (G): N 112.014 112.014 110.885 1.129 RESID 153 (G): C 174.526 174.526 174.233 0.293 RESID 153 (G): CA 46.764 46.764 44.925 1.839 RESID 153 (G): H 8.666 8.666 7.972 0.694 RESID 154 (D): N 120.149 120.149 118.477 1.672 RESID 154 (D): HA 4.523 4.523 4.226 0.297 RESID 154 (D): C 175.522 175.522 175.451 0.071 RESID 154 (D): CA 54.241 54.241 55.525 -1.284 RESID 154 (D): CB 40.872 40.872 39.976 0.896 RESID 154 (D): H 8.466 8.466 8.750 -0.284 RESID 155 (K): N 120.808 120.808 118.996 1.812 RESID 155 (K): HA 4.328 4.328 4.594 -0.266 RESID 155 (K): C 175.608 175.608 175.725 -0.117 RESID 155 (K): CA 56.149 56.149 54.429 1.720 RESID 155 (K): CB 33.722 33.722 33.750 -0.028 RESID 155 (K): H 7.734 7.734 8.129 -0.395 RESID 156 (V): N 116.562 116.562 117.578 -1.016 RESID 156 (V): HA 4.750 4.750 4.648 0.102 RESID 156 (V): C 175.889 175.889 176.041 -0.152 RESID 156 (V): CA 59.173 59.173 59.816 -0.644 RESID 156 (V): CB 34.912 34.912 32.114 2.798 RESID 156 (V): H 7.950 7.950 8.345 -0.395 RESID 157 (A): N 125.977 125.977 128.980 -3.003 RESID 157 (A): HA 4.167 4.167 4.201 -0.034 RESID 157 (A): C 176.522 176.522 176.302 0.220 RESID 157 (A): CA 52.288 52.288 51.827 0.461 RESID 157 (A): CB 20.406 20.406 19.417 0.989 RESID 157 (A): H 7.906 7.906 8.573 -0.667 RESID 158 (E): N 120.197 120.197 124.206 -4.009 RESID 158 (E): HA 4.903 4.903 5.239 -0.336 RESID 158 (E): C 173.637 173.637 175.736 -2.099 RESID 158 (E): CA 56.047 56.047 54.540 1.507 RESID 158 (E): CB 35.003 35.003 33.233 1.770 RESID 158 (E): H 7.937 7.937 8.359 -0.422 RESID 159 (Y): N 118.334 118.334 120.116 -1.782 RESID 159 (Y): HA 5.565 5.565 5.371 0.194 RESID 159 (Y): C 174.450 174.450 174.140 0.310 RESID 159 (Y): CA 57.720 57.720 56.446 1.274 RESID 159 (Y): CB 43.959 43.959 43.343 0.616 RESID 159 (Y): H 8.459 8.459 7.694 0.765 RESID 160 (A): N 118.556 118.556 120.841 -2.285 RESID 160 (A): HA 5.504 5.504 5.290 0.214 RESID 160 (A): C 176.345 176.345 175.310 1.035 RESID 160 (A): CA 50.694 50.694 50.517 0.177 RESID 160 (A): CB 22.957 22.957 22.024 0.933 RESID 160 (A): H 8.280 8.280 8.859 -0.579 RESID 161 (I): N 120.632 120.632 122.404 -1.772 RESID 161 (I): HA 4.499 4.499 4.645 -0.146 RESID 161 (I): C 174.583 174.583 175.595 -1.012 RESID 161 (I): CA 60.379 60.379 59.850 0.529 RESID 161 (I): CB 43.741 43.741 42.797 0.944 RESID 161 (I): H 9.219 9.219 8.949 0.270 RESID 162 (S): N 124.538 124.538 123.095 1.443 RESID 162 (S): HA 3.306 3.306 3.926 -0.620 RESID 162 (S): C 175.098 175.098 175.692 -0.594 RESID 162 (S): CA 59.065 59.065 58.893 0.172 RESID 162 (S): CB 62.811 62.811 61.969 0.841 RESID 162 (S): H 9.562 9.562 8.923 0.639 RESID 163 (L): N 130.239 130.239 128.239 2.000 RESID 163 (L): HA 4.091 4.091 4.019 0.072 RESID 163 (L): C 178.459 178.459 178.219 0.240 RESID 163 (L): CA 57.766 57.766 57.831 -0.065 RESID 163 (L): CB 42.654 42.654 42.084 0.570 RESID 163 (L): H 8.248 8.248 8.080 0.168 RESID 164 (E): N 118.517 118.517 117.280 1.237 RESID 164 (E): HA 3.839 3.839 4.015 -0.176 RESID 164 (E): C 179.254 179.254 178.756 0.498 RESID 164 (E): CA 59.285 59.285 59.272 0.014 RESID 164 (E): CB 29.291 29.291 29.257 0.034 RESID 164 (E): H 8.652 8.652 7.808 0.844 RESID 165 (E): N 117.450 117.450 120.008 -2.558 RESID 165 (E): HA 3.904 3.904 4.202 -0.298 RESID 165 (E): C 179.324 179.324 178.992 0.332 RESID 165 (E): CA 59.294 59.294 57.861 1.433 RESID 165 (E): CB 30.232 30.232 29.835 0.397 RESID 165 (E): H 7.339 7.339 7.778 -0.439 RESID 166 (L): N 120.525 120.525 121.188 -0.663 RESID 166 (L): HA 3.781 3.781 3.959 -0.178 RESID 166 (L): C 178.581 178.581 178.984 -0.403 RESID 166 (L): CA 58.558 58.558 58.147 0.411 RESID 166 (L): CB 41.547 41.547 41.851 -0.304 RESID 166 (L): H 7.582 7.582 8.269 -0.687 RESID 167 (K): N 118.242 118.242 118.191 0.051 RESID 167 (K): HA 3.701 3.701 3.811 -0.110 RESID 167 (K): C 178.673 178.673 178.521 0.152 RESID 167 (K): CA 60.131 60.131 59.677 0.454 RESID 167 (K): CB 32.475 32.475 32.110 0.365 RESID 167 (K): H 8.759 8.759 7.752 1.007 RESID 168 (K): N 115.185 115.185 116.682 -1.497 RESID 168 (K): HA 3.900 3.900 4.075 -0.175 RESID 168 (K): C 176.750 176.750 177.694 -0.944 RESID 168 (K): CA 58.332 58.332 58.301 0.031 RESID 168 (K): CB 32.509 32.509 32.228 0.281 RESID 168 (K): H 7.492 7.492 7.980 -0.488 RESID 169 (N): N 113.491 113.491 115.264 -1.773 RESID 169 (N): HA 4.272 4.272 4.601 -0.329 RESID 169 (N): C 174.680 174.680 175.360 -0.680 RESID 169 (N): CA 54.678 54.678 53.127 1.551 RESID 169 (N): CB 40.335 40.335 40.089 0.246 RESID 169 (N): H 6.740 6.740 7.677 -0.937 RESID 170 (L): N 119.584 119.584 120.174 -0.590 RESID 170 (L): HA 4.107 4.107 4.238 -0.131 RESID 170 (L): C 173.992 173.992 176.446 -2.454 RESID 170 (L): CA 54.219 54.219 55.597 -1.378 RESID 170 (L): CB 41.488 41.488 42.742 -1.254 RESID 170 (L): H 7.686 7.686 7.438 0.248 N HA C CA CB H RESID 23 (H): 1.411 -0.831 0.391 2.350 -1.631 -0.012 RESID 24 (T): 2.318 -0.145 -0.324 -1.490 1.380 -0.043 RESID 25 (S): -3.068 -0.140 1.270 0.195 -0.494 -0.394 RESID 26 (Y): 0.097 -0.856 1.831 1.112 -1.101 0.012 RESID 27 (D): 0.970 -0.171 1.400 0.592 -1.336 -0.626 RESID 28 (E): -1.962 -0.404 1.185 1.363 -0.404 -0.309 RESID 29 (Q): -5.063 -0.039 0.258 0.073 -0.326 -0.202 RESID 30 (S): -4.145 -0.072 0.975 0.384 1.245 -0.382 RESID 31 (S): -1.962 -0.285 0.408 0.886 -1.100 0.517 RESID 32 (G): -5.411 ----- 0.148 -0.452 ----- -0.352 RESID 33 (E): -0.875 -0.296 1.135 0.271 0.019 -0.333 RESID 34 (S): 0.259 -0.008 -0.464 -0.424 -0.297 0.292 RESID 35 (K): -0.631 0.003 0.506 -0.446 0.977 -0.194 RESID 36 (V): -0.565 -0.343 0.106 0.369 -2.027 -0.010 RESID 37 (K): 0.070 -0.406 1.034 0.490 -0.995 -0.083 RESID 38 (K): 4.815 -0.140 0.730 0.674 -0.354 0.070 RESID 39 (I): 0.952 0.426 0.082 -1.760 0.010 0.111 RESID 40 (E): 1.085 0.037 0.765 0.577 1.137 1.576 RESID 41 (F): 0.762 0.045 -3.522 0.317 0.558 0.451 RESID 42 (S): -0.471 0.114 0.002 -1.688 0.726 0.558 RESID 43 (K): 4.284 0.509 0.183 0.782 -1.344 0.715 RESID 44 (F): 4.273 0.019 -1.575 0.193 -0.274 0.022 RESID 45 (T): -1.271 0.117 -0.241 -0.644 -0.167 -0.036 RESID 46 (V): 0.753 0.176 -0.378 -0.174 0.374 0.579 RESID 47 (K): 0.938 0.575 0.250 -1.260 -0.611 0.116 RESID 48 (I): 0.267 0.487 -0.106 -1.289 1.230 0.818 RESID 49 (K): 0.532 -0.021 0.660 1.145 1.068 0.370 RESID 50 (N): -0.811 0.356 -0.337 -0.780 -0.056 -0.006 RESID 51 (K): -0.799 0.181 0.655 -0.640 1.021 -0.825 RESID 52 (D): -1.695 -0.053 0.476 -2.341 -0.935 0.187 RESID 53 (K): -1.650 -0.066 -0.190 0.110 -0.592 -0.231 RESID 54 (S): 1.281 0.041 -1.204 0.360 0.459 0.244 RESID 55 (G): -0.824 ----- 0.231 -0.331 ----- 0.158 RESID 56 (N): 1.431 0.030 0.658 0.364 -0.207 0.550 RESID 57 (W): -0.468 -0.064 0.076 0.013 0.304 0.272 RESID 58 (T): -0.325 0.001 -0.633 -0.074 0.463 0.433 RESID 59 (D): -4.141 -0.004 -0.362 0.834 -0.519 -0.262 RESID 60 (L): -0.537 0.250 -0.255 1.129 -0.748 0.253 RESID 61 (G): -1.209 ----- -1.160 1.153 ----- -0.254 RESID 62 (D): 3.364 0.027 -0.454 -0.695 -1.522 0.887 RESID 63 (L): 1.303 0.313 -0.688 -0.805 -0.083 0.734 RESID 64 (V): -0.939 0.217 0.109 -0.712 2.491 0.264 RESID 65 (V): 0.724 0.277 -1.107 0.042 1.917 0.302 RESID 66 (R): -3.963 0.473 -0.981 -0.508 1.364 0.407 RESID 67 (K): 1.874 -0.042 -0.597 -0.205 -1.212 0.635 RESID 68 (E): 4.155 0.134 -2.315 -0.142 1.260 -0.114 RESID 69 (E): 0.221 -0.281 0.516 1.212 -0.502 -0.119 RESID 70 (N): -3.950 -0.102 0.287 -0.947 0.427 -0.204 RESID 71 (G): 1.585 ----- 0.943 0.191 ----- 1.031 RESID 72 (I): 0.849 0.278 -0.355 -0.590 2.273 0.182 RESID 73 (D): -1.014 -0.040 -0.532 -0.183 1.248 -0.229 RESID 74 (T): -2.861 0.594 -0.674 -0.093 0.736 -0.274 RESID 75 (G): 3.737 ----- -1.177 -0.557 ----- 1.059 RESID 76 (L): -0.485 0.210 -0.035 -1.115 1.762 0.108 RESID 77 (N): 0.971 0.589 0.229 -1.061 -0.576 0.244 RESID 78 (A): -0.723 -0.021 0.150 0.974 2.893 0.256 RESID 79 (G): 1.086 ----- -0.271 0.798 ----- 1.036 RESID 80 (G): -3.090 ----- 0.123 0.626 ----- 0.056 RESID 81 (H): 0.350 -0.176 0.774 -0.344 0.999 0.178 RESID 82 (S): 1.305 0.091 0.496 -0.452 -1.403 -0.056 RESID 83 (A): 1.885 -0.065 0.517 -0.650 1.544 -0.509 RESID 84 (T): 1.516 -0.076 -1.341 0.812 0.474 0.043 RESID 85 (F): 5.991 0.169 2.138 0.535 -2.071 1.095 RESID 86 (F): 0.434 0.212 0.160 1.670 0.200 -0.445 RESID 87 (S): 2.053 0.102 -0.194 -0.243 0.976 0.251 RESID 88 (L): 0.597 -0.032 -0.154 1.614 -0.463 0.191 RESID 89 (E): 1.924 -0.030 -0.459 0.551 1.361 0.228 RESID 90 (E): -0.542 -0.013 0.507 -0.644 -0.053 -0.424 RESID 91 (E): -1.693 0.010 0.079 0.757 0.187 0.425 RESID 92 (V): 0.901 0.156 -1.065 -0.800 0.614 -0.150 RESID 93 (V): -0.731 -0.324 -1.033 0.611 0.411 0.031 RESID 94 (N): 0.802 -0.010 1.001 0.896 -0.425 -0.297 RESID 95 (N): -0.545 0.140 -1.315 0.188 1.089 0.748 RESID 96 (F): -0.894 -0.991 -2.040 -0.391 -0.144 -0.059 RESID 97 (V): -2.251 -0.260 -0.679 0.131 0.852 0.085 RESID 98 (K): -1.811 -0.258 -0.518 -0.468 0.149 -0.386 RESID 99 (V): 0.806 -0.471 2.098 0.138 -0.041 0.952 RESID 100 (M): 0.388 0.064 -2.308 -2.303 -1.726 -0.257 RESID 101 (T): -8.251 -0.024 0.033 -1.509 0.589 -0.845 RESID 102 (E): -4.661 -0.050 1.522 0.597 -0.200 -0.347 RESID 103 (G): 1.924 ----- -2.046 -1.592 ----- 0.081 RESID 104 (G): 1.367 ----- -0.107 -0.242 ----- 0.189 RESID 105 (S): 0.176 0.487 0.487 -1.115 1.571 0.585 RESID 106 (F): -5.395 0.065 -3.459 0.038 -1.592 0.442 RESID 107 (K): -2.017 -0.337 -0.739 -0.693 0.479 -0.420 RESID 108 (T): 1.981 -0.179 -0.666 0.662 -1.934 -0.639 RESID 109 (S): -1.115 0.297 2.179 -1.856 -0.817 0.120 RESID 110 (L): 5.533 -0.152 0.149 0.452 0.413 -0.864 RESID 111 (Y): 0.305 -0.497 -1.274 1.315 1.201 0.195 RESID 112 (Y): -3.508 -0.038 -0.224 -0.397 0.813 -1.040 RESID 113 (G): -1.277 ----- -1.837 1.154 ----- -0.658 RESID 114 (Y): -1.157 0.253 -2.685 -4.115 0.697 0.299 RESID 115 (K): -3.484 -0.197 -1.621 0.101 1.591 -2.734 RESID 116 (E): -1.165 0.139 -0.069 -0.607 -0.087 -0.450 RESID 117 (E): 0.923 ----- 1.212 -0.101 2.467 0.447 RESID 118 (Q): -0.373 -0.263 -0.635 0.440 -1.277 0.543 RESID 119 (S): -1.958 -0.366 0.607 -0.691 1.131 -0.315 RESID 120 (V): 0.811 -0.069 -1.639 0.411 0.612 -1.000 RESID 121 (I): -0.482 0.097 0.010 -0.706 -0.770 -0.446 RESID 122 (N): 0.115 0.021 0.838 1.375 -1.410 0.812 RESID 123 (G): 1.078 ----- 0.342 0.109 ----- -0.059 RESID 124 (I): -4.742 0.205 0.391 -0.305 2.087 0.831 RESID 125 (Q): -1.829 0.232 0.327 -0.883 1.202 0.025 RESID 126 (N): 1.140 0.442 -0.460 -0.265 -0.162 -0.711 RESID 127 (K): -2.272 -0.120 0.472 -0.419 -0.110 -0.467 RESID 128 (E): 5.472 -0.035 -1.201 -0.301 0.341 0.380 RESID 129 (I): 1.395 -0.163 -0.847 -0.116 -2.683 0.659 RESID 130 (I): -1.629 0.217 1.049 -0.268 0.915 -0.532 RESID 131 (T): -1.814 0.458 -0.140 -1.692 0.824 0.607 RESID 132 (K): -2.752 0.008 -0.142 -0.396 0.365 0.200 RESID 133 (I): -1.692 0.254 0.140 -0.148 -0.025 -0.115 RESID 134 (E): 0.431 0.061 -0.366 0.111 0.573 0.564 RESID 135 (K): 0.596 0.022 -0.008 -1.079 -0.102 0.169 RESID 136 (I): 5.429 -0.229 -0.734 -0.820 -0.137 0.785 RESID 137 (D): 9.595 -0.517 -0.579 1.629 -1.974 0.857 RESID 138 (G): -4.502 ----- -0.503 0.752 ----- 0.468 RESID 139 (T): -0.043 0.151 -0.977 -0.366 1.777 -0.198 RESID 140 (E): -1.990 0.132 0.385 0.968 1.389 0.121 RESID 141 (Y): 0.417 -0.471 -0.555 0.225 -0.799 0.440 RESID 142 (I): 1.427 -0.236 0.827 -0.914 -4.294 0.091 RESID 143 (T): -2.024 0.800 0.807 -0.784 0.004 0.308 RESID 144 (F): -3.227 -0.148 -0.692 0.621 -0.038 1.000 RESID 145 (S): -4.449 0.943 0.106 -1.065 1.816 -0.099 RESID 146 (G): -0.978 ----- -0.434 0.460 ----- 0.627 RESID 147 (D): 8.200 0.433 -0.553 -2.209 3.604 1.638 RESID 148 (K): 0.209 -0.540 -0.987 0.645 0.430 -0.276 RESID 149 (I): 2.204 -0.203 1.748 0.025 -1.503 -0.114 RESID 150 (K): 9.747 -0.346 -0.210 0.675 0.211 0.462 RESID 151 (N): 0.027 -0.375 -0.049 0.436 -0.406 0.515 RESID 152 (S): -0.722 0.109 1.048 -1.669 0.030 0.076 RESID 153 (G): 1.129 ----- 0.293 1.839 ----- 0.694 RESID 154 (D): 1.672 0.297 0.071 -1.284 0.896 -0.284 RESID 155 (K): 1.812 -0.266 -0.117 1.720 -0.028 -0.395 RESID 156 (V): -1.016 0.102 -0.152 -0.644 2.798 -0.395 RESID 157 (A): -3.003 -0.034 0.220 0.461 0.989 -0.667 RESID 158 (E): -4.009 -0.336 -2.099 1.507 1.770 -0.422 RESID 159 (Y): -1.782 0.194 0.310 1.274 0.616 0.765 RESID 160 (A): -2.285 0.214 1.035 0.177 0.933 -0.579 RESID 161 (I): -1.772 -0.146 -1.012 0.529 0.944 0.270 RESID 162 (S): 1.443 -0.620 -0.594 0.172 0.841 0.639 RESID 163 (L): 2.000 0.072 0.240 -0.065 0.570 0.168 RESID 164 (E): 1.237 -0.176 0.498 0.014 0.034 0.844 RESID 165 (E): -2.558 -0.298 0.332 1.433 0.397 -0.439 RESID 166 (L): -0.663 -0.178 -0.403 0.411 -0.304 -0.687 RESID 167 (K): 0.051 -0.110 0.152 0.454 0.365 1.007 RESID 168 (K): -1.497 -0.175 -0.944 0.031 0.281 -0.488 RESID 169 (N): -1.773 -0.329 -0.680 1.551 0.246 -0.937 RESID 170 (L): -0.590 -0.131 -2.454 -1.378 -1.254 0.248 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 149 Average Difference: 0.118 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 162 Average Difference: -0.016 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 149 Average Difference: 0.144 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 149 Average Difference: 0.045 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 135 Average Difference: -0.203 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 149 Average Difference: -0.086 +/- 0.564 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 119.217 2.441 RESID 22 (I): HA 4.102 4.102 4.445 -0.343 RESID 22 (I): C 175.789 175.789 174.513 1.276 RESID 22 (I): CA 61.047 61.047 60.281 0.766 RESID 22 (I): CB 38.686 38.686 39.254 -0.568 RESID 22 (I): H 8.103 8.103 7.895 0.208 RESID 23 (H): N 122.480 122.480 121.913 0.567 RESID 23 (H): HA 3.938 3.938 4.878 -0.940 RESID 23 (H): C 174.955 174.955 174.780 0.175 RESID 23 (H): CA 57.516 57.516 55.338 2.178 RESID 23 (H): CB 30.708 30.708 31.646 -0.938 RESID 23 (H): H 8.341 8.341 8.363 -0.022 RESID 24 (T): N 117.908 117.908 117.858 0.050 RESID 24 (T): HA 4.341 4.341 4.246 0.095 RESID 24 (T): C 174.238 174.238 174.848 -0.610 RESID 24 (T): CA 61.563 61.563 62.352 -0.789 RESID 24 (T): CB 70.142 70.142 70.039 0.103 RESID 24 (T): H 8.413 8.413 8.445 -0.032 RESID 25 (S): N 117.761 117.761 115.952 1.809 RESID 25 (S): HA 4.414 4.414 3.877 0.537 RESID 25 (S): C 174.211 174.211 173.772 0.439 RESID 25 (S): CA 58.373 58.373 58.918 -0.545 RESID 25 (S): CB 63.763 63.763 61.842 1.921 RESID 25 (S): H 8.363 8.363 8.428 -0.065 RESID 26 (Y): N 122.174 122.174 117.709 4.465 RESID 26 (Y): HA 4.515 4.515 4.308 0.207 RESID 26 (Y): C 175.548 175.548 175.856 -0.308 RESID 26 (Y): CA 58.225 58.225 56.879 1.346 RESID 26 (Y): CB 38.624 38.624 38.854 -0.230 RESID 26 (Y): H 8.183 8.183 7.401 0.782 RESID 27 (D): N 121.396 121.396 122.091 -0.695 RESID 27 (D): HA 4.524 4.524 4.511 0.013 RESID 27 (D): C 176.236 176.236 176.383 -0.147 RESID 27 (D): CA 54.333 54.333 54.923 -0.591 RESID 27 (D): CB 41.282 41.282 41.197 0.085 RESID 27 (D): H 8.141 8.141 8.470 -0.329 RESID 28 (E): N 121.436 121.436 124.530 -3.094 RESID 28 (E): HA 4.167 4.167 4.388 -0.221 RESID 28 (E): C 176.890 176.890 175.667 1.223 RESID 28 (E): CA 57.175 57.175 56.074 1.101 RESID 28 (E): CB 30.065 30.065 29.428 0.637 RESID 28 (E): H 8.246 8.246 8.430 -0.184 RESID 29 (Q): N 120.268 120.268 118.294 1.974 RESID 29 (Q): HA 4.314 4.314 3.989 0.325 RESID 29 (Q): C 176.375 176.375 174.374 2.001 RESID 29 (Q): CA 56.269 56.269 56.811 -0.542 RESID 29 (Q): CB 29.196 29.196 27.127 2.069 RESID 29 (Q): H 8.338 8.338 8.528 -0.190 RESID 30 (S): N 116.345 116.345 115.257 1.088 RESID 30 (S): HA 4.423 4.423 4.628 -0.205 RESID 30 (S): C 174.837 174.837 173.286 1.551 RESID 30 (S): CA 58.527 58.527 57.649 0.878 RESID 30 (S): CB 63.711 63.711 65.305 -1.594 RESID 30 (S): H 8.237 8.237 8.033 0.204 RESID 31 (S): N 117.653 117.653 118.542 -0.889 RESID 31 (S): HA 4.428 4.428 4.512 -0.084 RESID 31 (S): C 175.167 175.167 174.803 0.364 RESID 31 (S): CA 58.667 58.667 58.333 0.334 RESID 31 (S): CB 63.791 63.791 63.261 0.530 RESID 31 (S): H 8.316 8.316 8.651 -0.335 RESID 32 (G): N 110.668 110.668 113.766 -3.098 RESID 32 (G): C 174.269 174.269 173.877 0.392 RESID 32 (G): CA 45.428 45.428 44.754 0.674 RESID 32 (G): H 8.376 8.376 8.317 0.059 RESID 33 (E): N 120.671 120.671 121.838 -1.167 RESID 33 (E): HA 4.266 4.266 4.471 -0.205 RESID 33 (E): C 176.648 176.648 176.965 -0.317 RESID 33 (E): CA 56.632 56.632 55.819 0.813 RESID 33 (E): CB 30.338 30.338 30.667 -0.329 RESID 33 (E): H 8.237 8.237 8.310 -0.073 RESID 34 (S): N 116.984 116.984 116.591 0.393 RESID 34 (S): HA 4.381 4.381 4.347 0.034 RESID 34 (S): C 174.615 174.615 174.896 -0.281 RESID 34 (S): CA 58.433 58.433 58.295 0.138 RESID 34 (S): CB 63.598 63.598 63.572 0.026 RESID 34 (S): H 8.366 8.366 8.316 0.050 RESID 35 (K): N 123.586 123.586 123.537 0.049 RESID 35 (K): HA 4.321 4.321 4.212 0.109 RESID 35 (K): C 176.366 176.366 175.198 1.168 RESID 35 (K): CA 56.170 56.170 56.783 -0.614 RESID 35 (K): CB 32.986 32.986 31.184 1.802 RESID 35 (K): H 8.329 8.329 8.478 -0.149 RESID 36 (V): N 121.344 121.344 121.335 0.009 RESID 36 (V): HA 4.015 4.015 4.274 -0.259 RESID 36 (V): C 175.747 175.747 174.000 1.747 RESID 36 (V): CA 62.238 62.238 61.959 0.279 RESID 36 (V): CB 32.774 32.774 34.341 -1.567 RESID 36 (V): H 8.030 8.030 7.985 0.045 RESID 37 (K): N 126.769 126.769 124.805 1.964 RESID 37 (K): HA 4.281 4.281 4.588 -0.307 RESID 37 (K): C 175.867 175.867 176.092 -0.225 RESID 37 (K): CA 56.033 56.033 54.995 1.038 RESID 37 (K): CB 33.117 33.117 34.637 -1.520 RESID 37 (K): H 8.378 8.378 8.212 0.166 RESID 38 (K): N 124.778 124.778 120.411 4.367 RESID 38 (K): HA 4.317 4.317 4.225 0.092 RESID 38 (K): C 176.011 176.011 176.685 -0.674 RESID 38 (K): CA 56.002 56.002 56.199 -0.197 RESID 38 (K): CB 33.440 33.440 32.758 0.682 RESID 38 (K): H 8.401 8.401 8.288 0.113 RESID 39 (I): N 123.440 123.440 121.536 1.904 RESID 39 (I): HA 4.209 4.209 3.698 0.511 RESID 39 (I): C 176.063 176.063 175.940 0.123 RESID 39 (I): CA 60.170 60.170 61.321 -1.151 RESID 39 (I): CB 37.911 37.911 36.989 0.922 RESID 39 (I): H 8.314 8.314 8.263 0.051 RESID 40 (E): N 126.731 126.731 125.480 1.251 RESID 40 (E): HA 4.370 4.370 4.360 0.010 RESID 40 (E): C 176.397 176.397 176.919 -0.522 RESID 40 (E): CA 56.399 56.399 56.468 -0.069 RESID 40 (E): CB 31.460 31.460 30.031 1.429 RESID 40 (E): H 9.424 9.424 7.979 1.445 RESID 41 (F): N 119.386 119.386 118.514 0.872 RESID 41 (F): HA 4.724 4.724 4.571 0.153 RESID 41 (F): C 173.027 173.027 176.698 -3.671 RESID 41 (F): CA 57.370 57.370 57.744 -0.374 RESID 41 (F): CB 39.458 39.458 38.803 0.654 RESID 41 (F): H 8.032 8.032 7.425 0.607 RESID 42 (S): N 114.993 114.993 114.592 0.401 RESID 42 (S): HA 4.608 4.608 4.573 0.035 RESID 42 (S): C 174.066 174.066 173.561 0.505 RESID 42 (S): CA 58.585 58.585 59.261 -0.676 RESID 42 (S): CB 64.154 64.154 62.918 1.236 RESID 42 (S): H 8.968 8.968 8.571 0.397 RESID 43 (K): N 121.540 121.540 118.522 3.018 RESID 43 (K): HA 5.561 5.561 5.127 0.434 RESID 43 (K): C 174.981 174.981 174.603 0.378 RESID 43 (K): CA 55.952 55.952 55.111 0.841 RESID 43 (K): CB 34.829 34.829 36.285 -1.456 RESID 43 (K): H 8.154 8.154 7.301 0.853 RESID 44 (F): N 120.529 120.529 116.413 4.116 RESID 44 (F): HA 5.003 5.003 4.962 0.041 RESID 44 (F): C 171.621 171.621 173.261 -1.640 RESID 44 (F): CA 56.626 56.626 56.829 -0.203 RESID 44 (F): CB 41.101 41.101 40.960 0.141 RESID 44 (F): H 8.627 8.627 8.176 0.451 RESID 45 (T): N 115.105 115.105 116.730 -1.625 RESID 45 (T): HA 5.436 5.436 5.179 0.257 RESID 45 (T): C 173.915 173.915 173.905 0.010 RESID 45 (T): CA 60.837 60.837 61.310 -0.473 RESID 45 (T): CB 71.049 71.049 70.601 0.448 RESID 45 (T): H 8.543 8.543 8.434 0.109 RESID 46 (V): N 119.111 119.111 121.074 -1.963 RESID 46 (V): HA 4.863 4.863 4.753 0.110 RESID 46 (V): C 174.146 174.146 174.751 -0.605 RESID 46 (V): CA 58.535 58.535 58.617 -0.082 RESID 46 (V): CB 35.375 35.375 35.162 0.213 RESID 46 (V): H 9.026 9.026 8.379 0.647 RESID 47 (K): N 122.674 122.674 121.118 1.556 RESID 47 (K): HA 4.841 4.841 4.227 0.614 RESID 47 (K): C 176.640 176.640 176.460 0.180 RESID 47 (K): CA 56.289 56.289 57.480 -1.191 RESID 47 (K): CB 32.381 32.381 32.932 -0.551 RESID 47 (K): H 8.704 8.704 8.535 0.169 RESID 48 (I): N 120.567 120.567 119.037 1.530 RESID 48 (I): HA 5.294 5.294 4.648 0.646 RESID 48 (I): C 173.674 173.674 173.697 -0.023 RESID 48 (I): CA 59.008 59.008 60.534 -1.526 RESID 48 (I): CB 43.394 43.394 41.998 1.396 RESID 48 (I): H 8.766 8.766 8.160 0.606 RESID 49 (K): N 127.284 127.284 126.464 0.820 RESID 49 (K): HA 5.196 5.196 5.240 -0.044 RESID 49 (K): C 175.526 175.526 175.001 0.525 RESID 49 (K): CA 55.400 55.400 54.248 1.152 RESID 49 (K): CB 37.556 37.556 36.610 0.946 RESID 49 (K): H 9.294 9.294 9.038 0.256 RESID 50 (N): N 117.843 117.843 118.407 -0.564 RESID 50 (N): HA 5.855 5.855 5.588 0.267 RESID 50 (N): C 173.939 173.939 174.279 -0.340 RESID 50 (N): CA 51.276 51.276 52.107 -0.831 RESID 50 (N): CB 42.636 42.636 42.776 -0.140 RESID 50 (N): H 9.292 9.292 9.361 -0.069 RESID 51 (K): N 120.763 120.763 121.314 -0.551 RESID 51 (K): HA 4.360 4.360 4.036 0.324 RESID 51 (K): C 176.971 176.971 176.209 0.762 RESID 51 (K): CA 55.522 55.522 56.411 -0.889 RESID 51 (K): CB 33.837 33.837 32.705 1.132 RESID 51 (K): H 7.272 7.272 8.071 -0.799 RESID 52 (D): N 124.813 124.813 126.096 -1.283 RESID 52 (D): HA 4.494 4.494 4.464 0.030 RESID 52 (D): C 178.348 178.348 178.068 0.280 RESID 52 (D): CA 52.399 52.399 55.190 -2.791 RESID 52 (D): CB 41.332 41.332 42.328 -0.996 RESID 52 (D): H 8.619 8.619 8.595 0.024 RESID 53 (K): N 117.379 117.379 121.160 -3.781 RESID 53 (K): HA 4.006 4.006 4.057 -0.051 RESID 53 (K): C 177.515 177.515 176.598 0.917 RESID 53 (K): CA 58.901 58.901 58.464 0.437 RESID 53 (K): CB 31.852 31.852 32.434 -0.582 RESID 53 (K): H 8.288 8.288 8.558 -0.270 RESID 54 (S): N 115.138 115.138 112.650 2.488 RESID 54 (S): HA 4.451 4.451 4.541 -0.090 RESID 54 (S): C 173.965 173.965 174.410 -0.445 RESID 54 (S): CA 58.442 58.442 58.122 0.320 RESID 54 (S): CB 63.953 63.953 63.545 0.408 RESID 54 (S): H 8.060 8.060 7.598 0.462 RESID 55 (G): N 108.958 108.958 110.120 -1.162 RESID 55 (G): C 173.128 173.128 172.780 0.348 RESID 55 (G): CA 45.019 45.019 45.234 -0.215 RESID 55 (G): H 7.965 7.965 7.800 0.165 RESID 56 (N): N 119.113 119.113 118.502 0.611 RESID 56 (N): HA 4.671 4.671 4.677 -0.006 RESID 56 (N): C 175.110 175.110 174.577 0.533 RESID 56 (N): CA 51.917 51.917 51.828 0.089 RESID 56 (N): CB 39.826 39.826 39.046 0.780 RESID 56 (N): H 8.140 8.140 7.860 0.280 RESID 57 (W): N 123.338 123.338 125.056 -1.718 RESID 57 (W): HA 4.710 4.710 4.747 -0.037 RESID 57 (W): C 176.939 176.939 176.920 0.019 RESID 57 (W): CA 57.354 57.354 57.426 -0.072 RESID 57 (W): CB 30.127 30.127 29.915 0.213 RESID 57 (W): H 8.585 8.585 8.563 0.022 RESID 58 (T): N 119.326 119.326 119.710 -0.384 RESID 58 (T): HA 4.672 4.672 4.697 -0.025 RESID 58 (T): C 172.866 172.866 173.238 -0.372 RESID 58 (T): CA 60.382 60.382 60.768 -0.386 RESID 58 (T): CB 71.617 71.617 71.494 0.123 RESID 58 (T): H 9.531 9.531 9.192 0.339 RESID 59 (D): N 124.683 124.683 129.083 -4.400 RESID 59 (D): HA 4.471 4.471 4.485 -0.014 RESID 59 (D): C 175.085 175.085 175.492 -0.407 RESID 59 (D): CA 57.143 57.143 56.681 0.462 RESID 59 (D): CB 40.513 40.513 41.094 -0.581 RESID 59 (D): H 8.569 8.569 8.842 -0.273 RESID 60 (L): N 125.831 125.831 126.053 -0.222 RESID 60 (L): HA 4.624 4.624 4.359 0.265 RESID 60 (L): C 175.696 175.696 176.123 -0.427 RESID 60 (L): CA 55.849 55.849 54.755 1.094 RESID 60 (L): CB 43.167 43.167 43.837 -0.670 RESID 60 (L): H 8.686 8.686 8.436 0.250 RESID 61 (G): N 103.452 103.452 104.953 -1.501 RESID 61 (G): C 171.024 171.024 171.911 -0.887 RESID 61 (G): CA 46.548 46.548 45.376 1.172 RESID 61 (G): H 7.371 7.371 7.545 -0.174 RESID 62 (D): N 123.647 123.647 120.189 3.458 RESID 62 (D): HA 5.339 5.339 5.217 0.122 RESID 62 (D): C 173.343 173.343 174.217 -0.874 RESID 62 (D): CA 53.103 53.103 53.576 -0.473 RESID 62 (D): CB 44.155 44.155 45.008 -0.854 RESID 62 (D): H 8.531 8.531 7.964 0.567 RESID 63 (L): N 125.040 125.040 124.308 0.732 RESID 63 (L): HA 5.013 5.013 4.656 0.357 RESID 63 (L): C 174.579 174.579 175.213 -0.634 RESID 63 (L): CA 52.944 52.944 53.764 -0.820 RESID 63 (L): CB 44.403 44.403 44.321 0.082 RESID 63 (L): H 9.674 9.674 9.069 0.605 RESID 64 (V): N 128.001 128.001 128.938 -0.937 RESID 64 (V): HA 4.429 4.429 4.198 0.231 RESID 64 (V): C 175.506 175.506 175.413 0.093 RESID 64 (V): CA 60.930 60.930 62.117 -1.187 RESID 64 (V): CB 32.657 32.657 30.469 2.188 RESID 64 (V): H 9.380 9.380 9.019 0.361 RESID 65 (V): N 130.035 130.035 129.266 0.769 RESID 65 (V): HA 3.971 3.971 3.758 0.213 RESID 65 (V): C 173.633 173.633 174.888 -1.255 RESID 65 (V): CA 61.631 61.631 60.667 0.964 RESID 65 (V): CB 31.282 31.282 29.027 2.255 RESID 65 (V): H 8.912 8.912 8.473 0.439 RESID 66 (R): N 124.079 124.079 127.327 -3.248 RESID 66 (R): HA 5.049 5.049 4.100 0.949 RESID 66 (R): C 174.282 174.282 175.260 -0.978 RESID 66 (R): CA 54.517 54.517 56.042 -1.525 RESID 66 (R): CB 34.148 34.148 30.052 4.096 RESID 66 (R): H 8.679 8.679 7.704 0.975 RESID 67 (K): N 125.614 125.614 127.675 -2.061 RESID 67 (K): HA 4.449 4.449 4.204 0.245 RESID 67 (K): C 175.724 175.724 176.063 -0.339 RESID 67 (K): CA 55.211 55.211 55.333 -0.122 RESID 67 (K): CB 31.952 31.952 31.703 0.249 RESID 67 (K): H 8.728 8.728 7.889 0.839 RESID 68 (E): N 129.498 129.498 125.077 4.421 RESID 68 (E): HA 4.644 4.644 4.192 0.452 RESID 68 (E): C 175.458 175.458 178.097 -2.639 RESID 68 (E): CA 54.342 54.342 56.096 -1.754 RESID 68 (E): CB 31.929 31.929 30.117 1.812 RESID 68 (E): H 8.108 8.108 7.966 0.142 RESID 69 (E): N 120.256 120.256 119.182 1.074 RESID 69 (E): HA 3.861 3.861 4.088 -0.227 RESID 69 (E): C 177.059 177.059 176.305 0.754 RESID 69 (E): CA 59.739 59.739 59.167 0.572 RESID 69 (E): CB 29.169 29.169 29.755 -0.586 RESID 69 (E): H 8.739 8.739 8.764 -0.025 RESID 70 (N): N 113.475 113.475 113.468 0.007 RESID 70 (N): HA 4.857 4.857 4.972 -0.115 RESID 70 (N): C 174.568 174.568 174.543 0.025 RESID 70 (N): CA 51.934 51.934 52.005 -0.071 RESID 70 (N): CB 39.441 39.441 38.446 0.995 RESID 70 (N): H 7.939 7.939 7.930 0.009 RESID 71 (G): N 109.686 109.686 107.145 2.541 RESID 71 (G): C 173.129 173.129 171.959 1.170 RESID 71 (G): CA 44.846 44.846 44.649 0.197 RESID 71 (G): H 8.828 8.828 7.354 1.474 RESID 72 (I): N 121.127 121.127 119.650 1.477 RESID 72 (I): HA 4.843 4.843 4.468 0.375 RESID 72 (I): C 173.362 173.362 173.620 -0.258 RESID 72 (I): CA 59.636 59.636 60.098 -0.462 RESID 72 (I): CB 43.589 43.589 41.524 2.065 RESID 72 (I): H 8.128 8.128 7.789 0.339 RESID 73 (D): N 126.315 126.315 125.936 0.379 RESID 73 (D): HA 5.167 5.167 4.894 0.273 RESID 73 (D): C 174.750 174.750 175.501 -0.751 RESID 73 (D): CA 53.162 53.162 52.564 0.598 RESID 73 (D): CB 44.978 44.978 43.108 1.870 RESID 73 (D): H 8.772 8.772 8.817 -0.045 RESID 74 (T): N 113.015 113.015 116.351 -3.336 RESID 74 (T): HA 5.572 5.572 4.882 0.690 RESID 74 (T): C 173.614 173.614 174.365 -0.751 RESID 74 (T): CA 58.733 58.733 59.917 -1.184 RESID 74 (T): CB 71.012 71.012 69.552 1.460 RESID 74 (T): H 8.347 8.347 8.412 -0.065 RESID 75 (G): N 112.492 112.492 109.815 2.677 RESID 75 (G): C 170.952 170.952 172.302 -1.350 RESID 75 (G): CA 44.249 44.249 44.675 -0.426 RESID 75 (G): H 9.259 9.259 8.353 0.906 RESID 76 (L): N 125.155 125.155 126.057 -0.902 RESID 76 (L): HA 4.938 4.938 4.783 0.155 RESID 76 (L): C 174.874 174.874 175.168 -0.294 RESID 76 (L): CA 53.275 53.275 54.123 -0.848 RESID 76 (L): CB 44.888 44.888 43.345 1.543 RESID 76 (L): H 8.686 8.686 8.815 -0.129 RESID 77 (N): N 125.999 125.999 125.297 0.702 RESID 77 (N): HA 5.566 5.566 4.903 0.663 RESID 77 (N): C 174.084 174.084 173.605 0.479 RESID 77 (N): CA 51.687 51.687 52.980 -1.293 RESID 77 (N): CB 39.168 39.168 40.093 -0.925 RESID 77 (N): H 9.044 9.044 8.737 0.307 RESID 78 (A): N 127.701 127.701 125.239 2.462 RESID 78 (A): HA 4.802 4.802 4.703 0.099 RESID 78 (A): C 177.648 177.648 178.038 -0.390 RESID 78 (A): CA 51.309 51.309 51.089 0.220 RESID 78 (A): CB 20.880 20.880 18.104 2.776 RESID 78 (A): H 8.848 8.848 7.616 1.232 RESID 79 (G): N 114.006 114.006 113.418 0.588 RESID 79 (G): C 175.290 175.290 175.516 -0.226 RESID 79 (G): CA 47.274 47.274 46.539 0.735 RESID 79 (G): H 9.187 9.187 8.197 0.990 RESID 80 (G): N 109.673 109.673 111.982 -2.309 RESID 80 (G): C 173.590 173.590 173.654 -0.064 RESID 80 (G): CA 45.304 45.304 44.809 0.495 RESID 80 (G): H 8.809 8.809 8.676 0.133 RESID 81 (H): N 121.025 121.025 121.231 -0.206 RESID 81 (H): HA 4.713 4.713 4.867 -0.154 RESID 81 (H): C 173.845 173.845 174.261 -0.416 RESID 81 (H): CA 55.512 55.512 54.844 0.668 RESID 81 (H): CB 33.293 33.293 30.117 3.176 RESID 81 (H): H 7.960 7.960 7.865 0.095 RESID 82 (S): N 121.145 121.145 118.636 2.509 RESID 82 (S): HA 5.548 5.548 5.235 0.313 RESID 82 (S): C 173.236 173.236 173.662 -0.426 RESID 82 (S): CA 56.764 56.764 57.575 -0.812 RESID 82 (S): CB 64.349 64.349 64.519 -0.170 RESID 82 (S): H 8.219 8.219 8.282 -0.063 RESID 83 (A): N 126.866 126.866 125.120 1.746 RESID 83 (A): HA 4.502 4.502 4.449 0.053 RESID 83 (A): C 176.119 176.119 175.646 0.473 RESID 83 (A): CA 51.292 51.292 51.964 -0.672 RESID 83 (A): CB 22.519 22.519 21.037 1.482 RESID 83 (A): H 8.027 8.027 8.882 -0.855 RESID 84 (T): N 117.798 117.798 116.783 1.015 RESID 84 (T): HA 4.202 4.202 4.299 -0.097 RESID 84 (T): C 172.498 172.498 173.867 -1.369 RESID 84 (T): CA 64.824 64.824 64.122 0.702 RESID 84 (T): CB 68.822 68.822 68.333 0.489 RESID 84 (T): H 8.273 8.273 8.274 -0.001 RESID 85 (F): N 131.757 131.757 126.120 5.637 RESID 85 (F): HA 4.807 4.807 4.650 0.157 RESID 85 (F): C 176.135 176.135 173.969 2.166 RESID 85 (F): CA 60.023 60.023 59.379 0.644 RESID 85 (F): CB 40.199 40.199 42.261 -2.062 RESID 85 (F): H 9.697 9.697 8.652 1.045 RESID 86 (F): N 111.641 111.641 111.373 0.268 RESID 86 (F): HA 5.132 5.132 4.890 0.242 RESID 86 (F): C 172.878 172.878 172.862 0.016 RESID 86 (F): CA 57.755 57.755 55.998 1.757 RESID 86 (F): CB 41.420 41.420 41.263 0.157 RESID 86 (F): H 7.519 7.519 7.790 -0.271 RESID 87 (S): N 115.945 115.945 116.174 -0.229 RESID 87 (S): HA 5.531 5.531 5.316 0.215 RESID 87 (S): C 172.950 172.950 173.370 -0.420 RESID 87 (S): CA 57.232 57.232 57.374 -0.142 RESID 87 (S): CB 66.926 66.926 65.632 1.294 RESID 87 (S): H 9.398 9.398 9.337 0.061 RESID 88 (L): N 118.674 118.674 119.522 -0.848 RESID 88 (L): HA 5.056 5.056 5.158 -0.102 RESID 88 (L): C 175.519 175.519 175.837 -0.318 RESID 88 (L): CA 54.930 54.930 52.713 2.217 RESID 88 (L): CB 44.255 44.255 43.957 0.298 RESID 88 (L): H 9.123 9.123 8.854 0.269 RESID 89 (E): N 121.094 121.094 118.505 2.589 RESID 89 (E): HA 4.434 4.434 4.329 0.105 RESID 89 (E): C 177.285 177.285 177.753 -0.468 RESID 89 (E): CA 56.055 56.055 55.664 0.391 RESID 89 (E): CB 31.781 31.781 30.346 1.435 RESID 89 (E): H 8.915 8.915 8.787 0.128 RESID 90 (E): N 121.440 121.440 122.434 -0.994 RESID 90 (E): HA 3.971 3.971 3.910 0.061 RESID 90 (E): C 178.731 178.731 177.613 1.118 RESID 90 (E): CA 59.171 59.171 59.696 -0.524 RESID 90 (E): CB 29.604 29.604 29.758 -0.154 RESID 90 (E): H 8.447 8.447 8.554 -0.107 RESID 91 (E): N 115.741 115.741 116.219 -0.478 RESID 91 (E): HA 4.169 4.169 4.236 -0.067 RESID 91 (E): C 176.817 176.817 177.417 -0.600 RESID 91 (E): CA 58.878 58.878 58.014 0.864 RESID 91 (E): CB 29.299 29.299 29.563 -0.264 RESID 91 (E): H 9.053 9.053 8.526 0.527 RESID 92 (V): N 117.758 117.758 116.755 1.003 RESID 92 (V): HA 4.324 4.324 4.193 0.131 RESID 92 (V): C 175.784 175.784 176.833 -1.049 RESID 92 (V): CA 61.604 61.604 62.635 -1.030 RESID 92 (V): CB 33.306 33.306 32.920 0.386 RESID 92 (V): H 7.785 7.785 7.773 0.012 RESID 93 (V): N 121.965 121.965 122.414 -0.449 RESID 93 (V): HA 3.305 3.305 3.483 -0.178 RESID 93 (V): C 176.584 176.584 177.671 -1.087 RESID 93 (V): CA 67.814 67.814 67.103 0.711 RESID 93 (V): CB 31.254 31.254 30.455 0.799 RESID 93 (V): H 7.630 7.630 7.656 -0.026 RESID 94 (N): N 116.840 116.840 116.358 0.482 RESID 94 (N): HA 4.395 4.395 4.386 0.009 RESID 94 (N): C 178.056 178.056 176.898 1.158 RESID 94 (N): CA 56.808 56.808 56.173 0.635 RESID 94 (N): CB 37.422 37.422 37.776 -0.354 RESID 94 (N): H 8.662 8.662 8.927 -0.265 RESID 95 (N): N 119.903 119.903 119.238 0.665 RESID 95 (N): HA 4.573 4.573 4.525 0.048 RESID 95 (N): C 176.018 176.018 177.068 -1.050 RESID 95 (N): CA 56.115 56.115 55.279 0.836 RESID 95 (N): CB 39.008 39.008 38.350 0.658 RESID 95 (N): H 8.364 8.364 7.825 0.539 RESID 96 (F): N 120.574 120.574 121.980 -1.406 RESID 96 (F): HA 3.436 3.436 4.442 -1.006 RESID 96 (F): C 175.391 175.391 177.488 -2.097 RESID 96 (F): CA 61.168 61.168 61.584 -0.416 RESID 96 (F): CB 39.263 39.263 39.102 0.161 RESID 96 (F): H 8.781 8.781 8.673 0.108 RESID 97 (V): N 116.641 116.641 118.440 -1.799 RESID 97 (V): HA 3.078 3.078 3.380 -0.302 RESID 97 (V): C 177.328 177.328 178.075 -0.747 RESID 97 (V): CA 66.882 66.882 66.665 0.217 RESID 97 (V): CB 31.674 31.674 30.834 0.840 RESID 97 (V): H 8.112 8.112 8.309 -0.197 RESID 98 (K): N 118.744 118.744 120.021 -1.277 RESID 98 (K): HA 3.829 3.829 4.097 -0.268 RESID 98 (K): C 178.458 178.458 178.929 -0.471 RESID 98 (K): CA 59.464 59.464 59.774 -0.310 RESID 98 (K): CB 32.862 32.862 32.759 0.103 RESID 98 (K): H 7.205 7.205 7.453 -0.248 RESID 99 (V): N 117.524 117.524 115.976 1.548 RESID 99 (V): HA 3.542 3.542 4.148 -0.606 RESID 99 (V): C 179.869 179.869 177.396 2.473 RESID 99 (V): CA 65.258 65.258 64.736 0.522 RESID 99 (V): CB 30.946 30.946 30.843 0.102 RESID 99 (V): H 8.801 8.801 8.371 0.430 RESID 100 (M): N 118.084 118.084 119.108 -1.024 RESID 100 (M): HA 4.363 4.363 4.521 -0.158 RESID 100 (M): C 173.419 173.419 175.437 -2.018 RESID 100 (M): CA 54.871 54.871 56.987 -2.116 RESID 100 (M): CB 30.403 30.403 32.653 -2.250 RESID 100 (M): H 7.936 7.936 7.877 0.059 RESID 101 (T): N 98.633 98.633 108.795 -10.162 RESID 101 (T): HA 4.481 4.481 4.478 0.003 RESID 101 (T): C 175.633 175.633 175.327 0.306 RESID 101 (T): CA 61.276 61.276 63.004 -1.728 RESID 101 (T): CB 71.116 71.116 70.863 0.253 RESID 101 (T): H 6.872 6.872 7.734 -0.862 RESID 102 (E): N 116.446 116.446 121.205 -4.759 RESID 102 (E): HA 4.511 4.511 4.534 -0.023 RESID 102 (E): C 177.524 177.524 176.238 1.286 RESID 102 (E): CA 56.440 56.440 55.712 0.727 RESID 102 (E): CB 32.670 32.670 32.750 -0.080 RESID 102 (E): H 8.012 8.012 8.350 -0.338 RESID 103 (G): N 110.008 110.008 107.711 2.297 RESID 103 (G): C 172.048 172.048 174.179 -2.131 RESID 103 (G): CA 43.366 43.366 45.030 -1.664 RESID 103 (G): H 7.662 7.662 7.525 0.137 RESID 104 (G): N 108.338 108.338 109.391 -1.053 RESID 104 (G): C 171.098 171.098 171.515 -0.417 RESID 104 (G): CA 44.777 44.777 45.288 -0.511 RESID 104 (G): H 7.945 7.945 8.037 -0.092 RESID 105 (S): N 115.693 115.693 114.737 0.956 RESID 105 (S): HA 5.830 5.830 5.358 0.472 RESID 105 (S): C 173.498 173.498 172.821 0.677 RESID 105 (S): CA 56.368 56.368 56.985 -0.617 RESID 105 (S): CB 66.417 66.417 66.676 -0.259 RESID 105 (S): H 8.380 8.380 8.183 0.197 RESID 106 (F): N 118.465 118.465 117.133 1.332 RESID 106 (F): HA 4.910 4.910 5.104 -0.194 RESID 106 (F): C 171.435 171.435 173.091 -1.656 RESID 106 (F): CA 55.978 55.978 56.162 -0.184 RESID 106 (F): CB 41.362 41.362 40.167 1.195 RESID 106 (F): H 8.668 8.668 8.764 -0.096 RESID 107 (K): N 120.523 120.523 118.837 1.686 RESID 107 (K): HA 4.305 4.305 5.382 -1.077 RESID 107 (K): C 176.182 176.182 176.353 -0.171 RESID 107 (K): CA 55.728 55.728 55.126 0.602 RESID 107 (K): CB 33.773 33.773 35.583 -1.810 RESID 107 (K): H 8.170 8.170 8.554 -0.384 RESID 108 (T): N 114.065 114.065 112.817 1.248 RESID 108 (T): HA 4.488 4.488 4.791 -0.303 RESID 108 (T): C 173.924 173.924 175.005 -1.081 RESID 108 (T): CA 60.806 60.806 60.124 0.682 RESID 108 (T): CB 70.606 70.606 72.127 -1.521 RESID 108 (T): H 7.717 7.717 8.618 -0.901 RESID 109 (S): N 117.669 117.669 120.811 -3.142 RESID 109 (S): HA 4.538 4.538 4.201 0.337 RESID 109 (S): C 176.265 176.265 174.282 1.983 RESID 109 (S): CA 59.684 59.684 61.422 -1.738 RESID 109 (S): CB 62.627 62.627 63.379 -0.752 RESID 109 (S): H 9.025 9.025 9.001 0.024 RESID 110 (L): N 122.502 122.502 117.163 5.339 RESID 110 (L): HA 4.663 4.663 4.946 -0.283 RESID 110 (L): C 174.426 174.426 174.504 -0.078 RESID 110 (L): CA 54.712 54.712 54.110 0.602 RESID 110 (L): CB 46.991 46.991 46.858 0.133 RESID 110 (L): H 7.206 7.206 8.171 -0.965 RESID 111 (Y): N 122.846 122.846 121.869 0.977 RESID 111 (Y): HA 4.512 4.512 5.055 -0.543 RESID 111 (Y): C 173.016 173.016 174.140 -1.124 RESID 111 (Y): CA 58.230 58.230 57.045 1.185 RESID 111 (Y): CB 41.621 41.621 40.092 1.529 RESID 111 (Y): H 8.464 8.464 8.358 0.106 RESID 112 (Y): N 124.215 124.215 127.215 -3.000 RESID 112 (Y): HA 4.479 4.479 4.568 -0.089 RESID 112 (Y): C 176.308 176.308 176.018 0.290 RESID 112 (Y): CA 58.645 58.645 59.922 -1.277 RESID 112 (Y): CB 40.248 40.248 39.432 0.816 RESID 112 (Y): H 7.800 7.800 8.703 -0.903 RESID 113 (G): N 105.222 105.222 104.358 0.864 RESID 113 (G): C 171.965 171.965 173.600 -1.635 RESID 113 (G): CA 45.855 45.855 44.524 1.331 RESID 113 (G): H 6.798 6.798 7.451 -0.653 RESID 114 (Y): N 121.683 121.683 122.383 -0.700 RESID 114 (Y): HA 4.847 4.847 4.583 0.264 RESID 114 (Y): C 175.281 175.281 176.865 -1.584 RESID 114 (Y): CA 55.035 55.035 58.689 -3.654 RESID 114 (Y): CB 40.789 40.789 39.825 0.964 RESID 114 (Y): H 8.778 8.778 8.326 0.452 RESID 115 (K): N 119.987 119.987 120.711 -0.724 RESID 115 (K): HA 3.708 3.708 3.852 -0.144 RESID 115 (K): C 175.405 175.405 177.858 -2.453 RESID 115 (K): CA 58.829 58.829 58.669 0.160 RESID 115 (K): CB 33.096 33.096 32.112 0.984 RESID 115 (K): H 5.401 5.401 7.833 -2.432 RESID 116 (E): N 117.051 117.051 118.860 -1.809 RESID 116 (E): HA 4.346 4.346 4.240 0.106 RESID 116 (E): C 176.393 176.393 175.634 0.759 RESID 116 (E): CA 56.627 56.627 56.348 0.279 RESID 116 (E): CB 29.883 29.883 28.657 1.226 RESID 116 (E): H 7.583 7.583 8.054 -0.471 RESID 117 (E): N 120.060 120.060 117.863 2.197 RESID 117 (E): C 178.366 178.366 176.163 2.203 RESID 117 (E): CA 57.015 57.015 54.789 2.226 RESID 117 (E): CB 32.376 32.376 32.474 -0.098 RESID 117 (E): H 8.047 8.047 7.841 0.206 RESID 118 (Q): N 121.938 121.938 120.053 1.885 RESID 118 (Q): HA 3.957 3.957 4.455 -0.498 RESID 118 (Q): C 177.462 177.462 178.074 -0.612 RESID 118 (Q): CA 59.145 59.145 58.034 1.111 RESID 118 (Q): CB 28.005 28.005 29.590 -1.585 RESID 118 (Q): H 8.911 8.911 8.797 0.114 RESID 119 (S): N 113.126 113.126 117.217 -4.091 RESID 119 (S): HA 4.057 4.057 4.195 -0.138 RESID 119 (S): C 175.998 175.998 176.632 -0.634 RESID 119 (S): CA 59.581 59.581 61.246 -1.665 RESID 119 (S): CB 64.139 64.139 63.075 1.064 RESID 119 (S): H 8.433 8.433 8.691 -0.258 RESID 120 (V): N 123.203 123.203 122.083 1.120 RESID 120 (V): HA 4.023 4.023 4.100 -0.077 RESID 120 (V): C 175.262 175.262 177.476 -2.214 RESID 120 (V): CA 65.339 65.339 65.226 0.113 RESID 120 (V): CB 32.011 32.011 31.258 0.753 RESID 120 (V): H 7.206 7.206 8.124 -0.918 RESID 121 (I): N 117.668 117.668 120.042 -2.374 RESID 121 (I): HA 4.016 4.016 3.826 0.190 RESID 121 (I): C 177.206 177.206 177.319 -0.113 RESID 121 (I): CA 63.076 63.076 63.732 -0.656 RESID 121 (I): CB 37.180 37.180 38.228 -1.048 RESID 121 (I): H 7.088 7.088 7.794 -0.706 RESID 122 (N): N 114.907 114.907 114.725 0.182 RESID 122 (N): HA 4.958 4.958 4.872 0.086 RESID 122 (N): C 176.159 176.159 175.403 0.756 RESID 122 (N): CA 54.155 54.155 53.790 0.365 RESID 122 (N): CB 41.071 41.071 42.500 -1.429 RESID 122 (N): H 8.628 8.628 8.361 0.267 RESID 123 (G): N 110.203 110.203 109.292 0.911 RESID 123 (G): C 173.332 173.332 172.735 0.597 RESID 123 (G): CA 44.598 44.598 44.517 0.081 RESID 123 (G): H 8.201 8.201 8.212 -0.011 RESID 124 (I): N 117.657 117.657 121.905 -4.248 RESID 124 (I): HA 4.391 4.391 4.236 0.155 RESID 124 (I): C 175.895 175.895 175.366 0.529 RESID 124 (I): CA 59.987 59.987 60.272 -0.285 RESID 124 (I): CB 41.246 41.246 40.040 1.206 RESID 124 (I): H 8.697 8.697 7.932 0.765 RESID 125 (Q): N 125.464 125.464 126.518 -1.054 RESID 125 (Q): HA 4.716 4.716 4.707 0.009 RESID 125 (Q): C 176.524 176.524 176.136 0.388 RESID 125 (Q): CA 55.350 55.350 55.905 -0.555 RESID 125 (Q): CB 30.532 30.532 29.684 0.848 RESID 125 (Q): H 8.692 8.692 8.625 0.067 RESID 126 (N): N 116.781 116.781 116.155 0.626 RESID 126 (N): HA 4.782 4.782 4.414 0.368 RESID 126 (N): C 174.174 174.174 174.671 -0.497 RESID 126 (N): CA 54.159 54.159 54.436 -0.277 RESID 126 (N): CB 37.012 37.012 37.271 -0.259 RESID 126 (N): H 7.926 7.926 8.687 -0.761 RESID 127 (K): N 118.761 118.761 121.031 -2.270 RESID 127 (K): HA 4.025 4.025 4.138 -0.113 RESID 127 (K): C 176.391 176.391 175.879 0.512 RESID 127 (K): CA 56.058 56.058 56.750 -0.692 RESID 127 (K): CB 33.075 33.075 33.300 -0.225 RESID 127 (K): H 7.157 7.157 7.611 -0.454 RESID 128 (E): N 132.000 132.000 126.946 5.054 RESID 128 (E): HA 4.391 4.391 4.641 -0.250 RESID 128 (E): C 174.446 174.446 175.847 -1.401 RESID 128 (E): CA 56.031 56.031 56.607 -0.576 RESID 128 (E): CB 30.573 30.573 30.290 0.283 RESID 128 (E): H 8.981 8.981 8.528 0.453 RESID 129 (I): N 129.425 129.425 127.174 2.251 RESID 129 (I): HA 4.120 4.120 4.188 -0.068 RESID 129 (I): C 173.679 173.679 174.191 -0.512 RESID 129 (I): CA 58.593 58.593 58.405 0.188 RESID 129 (I): CB 36.372 36.372 39.248 -2.877 RESID 129 (I): H 8.605 8.605 8.995 -0.390 RESID 130 (I): N 126.991 126.991 128.944 -1.953 RESID 130 (I): HA 4.685 4.685 4.516 0.169 RESID 130 (I): C 176.952 176.952 175.915 1.037 RESID 130 (I): CA 59.918 59.918 60.120 -0.202 RESID 130 (I): CB 39.603 39.603 39.051 0.552 RESID 130 (I): H 8.333 8.333 8.890 -0.557 RESID 131 (T): N 118.698 118.698 120.121 -1.423 RESID 131 (T): HA 5.903 5.903 5.268 0.635 RESID 131 (T): C 174.733 174.733 174.777 -0.044 RESID 131 (T): CA 58.391 58.391 60.203 -1.812 RESID 131 (T): CB 71.169 71.169 70.276 0.893 RESID 131 (T): H 9.556 9.556 8.479 1.077 RESID 132 (K): N 119.340 119.340 120.485 -1.145 RESID 132 (K): HA 4.711 4.711 4.722 -0.011 RESID 132 (K): C 174.454 174.454 174.652 -0.198 RESID 132 (K): CA 54.841 54.841 55.305 -0.464 RESID 132 (K): CB 36.059 36.059 36.066 -0.007 RESID 132 (K): H 8.986 8.986 8.741 0.245 RESID 133 (I): N 122.404 122.404 124.377 -1.973 RESID 133 (I): HA 5.053 5.053 4.753 0.300 RESID 133 (I): C 176.527 176.527 176.250 0.277 RESID 133 (I): CA 61.252 61.252 61.287 -0.035 RESID 133 (I): CB 38.328 38.328 38.618 -0.290 RESID 133 (I): H 8.560 8.560 8.667 -0.107 RESID 134 (E): N 128.438 128.438 128.338 0.100 RESID 134 (E): HA 4.727 4.727 4.671 0.056 RESID 134 (E): C 174.467 174.467 175.225 -0.758 RESID 134 (E): CA 54.922 54.922 55.024 -0.102 RESID 134 (E): CB 34.668 34.668 33.411 1.257 RESID 134 (E): H 9.412 9.412 8.969 0.443 RESID 135 (K): N 123.027 123.027 126.560 -3.533 RESID 135 (K): HA 4.957 4.957 4.568 0.389 RESID 135 (K): C 176.433 176.433 176.492 -0.059 RESID 135 (K): CA 55.789 55.789 57.040 -1.251 RESID 135 (K): CB 33.535 33.535 32.703 0.832 RESID 135 (K): H 8.790 8.790 8.759 0.031 RESID 136 (I): N 125.979 125.979 128.372 -2.393 RESID 136 (I): HA 4.059 4.059 4.250 -0.191 RESID 136 (I): C 175.979 175.979 175.516 0.463 RESID 136 (I): CA 61.403 61.403 60.818 0.585 RESID 136 (I): CB 39.308 39.308 37.252 2.055 RESID 136 (I): H 9.023 9.023 8.950 0.073 RESID 137 (D): N 128.442 128.442 127.236 1.206 RESID 137 (D): HA 4.285 4.285 4.365 -0.080 RESID 137 (D): C 176.425 176.425 176.433 -0.008 RESID 137 (D): CA 55.459 55.459 55.508 -0.049 RESID 137 (D): CB 39.833 39.833 40.160 -0.327 RESID 137 (D): H 9.394 9.394 9.201 0.193 RESID 138 (G): N 102.670 102.670 104.000 -1.330 RESID 138 (G): C 173.883 173.883 174.540 -0.657 RESID 138 (G): CA 45.635 45.635 44.995 0.640 RESID 138 (G): H 8.532 8.532 8.032 0.500 RESID 139 (T): N 118.157 118.157 120.670 -2.513 RESID 139 (T): HA 4.536 4.536 4.223 0.313 RESID 139 (T): C 172.950 172.950 173.918 -0.968 RESID 139 (T): CA 61.600 61.600 63.678 -2.078 RESID 139 (T): CB 71.414 71.414 69.243 2.171 RESID 139 (T): H 7.813 7.813 7.825 -0.012 RESID 140 (E): N 123.684 123.684 127.583 -3.899 RESID 140 (E): HA 4.419 4.419 4.287 0.132 RESID 140 (E): C 175.667 175.667 175.299 0.368 RESID 140 (E): CA 57.859 57.859 56.907 0.952 RESID 140 (E): CB 31.315 31.315 29.743 1.572 RESID 140 (E): H 8.806 8.806 8.814 -0.008 RESID 141 (Y): N 123.889 123.889 123.639 0.250 RESID 141 (Y): HA 4.773 4.773 5.219 -0.446 RESID 141 (Y): C 174.941 174.941 175.432 -0.491 RESID 141 (Y): CA 57.473 57.473 57.376 0.097 RESID 141 (Y): CB 41.317 41.317 42.115 -0.798 RESID 141 (Y): H 9.458 9.458 8.942 0.516 RESID 142 (I): N 122.580 122.580 120.983 1.597 RESID 142 (I): HA 4.879 4.879 5.229 -0.350 RESID 142 (I): C 175.246 175.246 174.516 0.730 RESID 142 (I): CA 57.969 57.969 58.787 -0.818 RESID 142 (I): CB 37.954 37.954 42.234 -4.280 RESID 142 (I): H 9.181 9.181 9.091 0.090 RESID 143 (T): N 118.894 118.894 120.245 -1.351 RESID 143 (T): HA 5.959 5.959 5.228 0.731 RESID 143 (T): C 174.140 174.140 173.232 0.908 RESID 143 (T): CA 58.448 58.448 59.411 -0.963 RESID 143 (T): CB 71.840 71.840 72.070 -0.230 RESID 143 (T): H 9.312 9.312 9.032 0.280 RESID 144 (F): N 113.633 113.633 117.016 -3.383 RESID 144 (F): HA 5.289 5.289 5.376 -0.087 RESID 144 (F): C 173.728 173.728 174.167 -0.439 RESID 144 (F): CA 56.725 56.725 55.847 0.878 RESID 144 (F): CB 41.335 41.335 41.150 0.185 RESID 144 (F): H 8.548 8.548 7.715 0.833 RESID 145 (S): N 114.684 114.684 118.694 -4.010 RESID 145 (S): HA 5.515 5.515 4.452 1.063 RESID 145 (S): C 174.934 174.934 174.580 0.354 RESID 145 (S): CA 57.356 57.356 58.070 -0.714 RESID 145 (S): CB 65.118 65.118 64.102 1.016 RESID 145 (S): H 8.425 8.425 8.201 0.224 RESID 146 (G): N 111.303 111.303 113.758 -2.455 RESID 146 (G): C 173.182 173.182 173.217 -0.035 RESID 146 (G): CA 43.956 43.956 43.626 0.330 RESID 146 (G): H 9.069 9.069 7.884 1.185 RESID 147 (D): N 127.236 127.236 119.136 8.100 RESID 147 (D): HA 4.932 4.932 4.579 0.353 RESID 147 (D): C 175.280 175.280 175.937 -0.657 RESID 147 (D): CA 52.141 52.141 54.153 -2.012 RESID 147 (D): CB 45.216 45.216 42.484 2.732 RESID 147 (D): H 10.227 10.227 8.228 1.999 RESID 148 (K): N 118.854 118.854 121.169 -2.315 RESID 148 (K): HA 4.443 4.443 4.709 -0.266 RESID 148 (K): C 176.246 176.246 176.926 -0.680 RESID 148 (K): CA 56.733 56.733 55.866 0.867 RESID 148 (K): CB 33.737 33.737 32.584 1.153 RESID 148 (K): H 8.313 8.313 8.395 -0.082 RESID 149 (I): N 122.932 122.932 123.584 -0.652 RESID 149 (I): HA 4.291 4.291 4.176 0.115 RESID 149 (I): C 177.632 177.632 176.138 1.494 RESID 149 (I): CA 59.410 59.410 60.547 -1.137 RESID 149 (I): CB 37.690 37.690 38.510 -0.820 RESID 149 (I): H 8.252 8.252 7.940 0.312 RESID 150 (K): N 128.757 128.757 122.390 6.367 RESID 150 (K): HA 3.986 3.986 4.400 -0.414 RESID 150 (K): C 176.862 176.862 177.702 -0.840 RESID 150 (K): CA 58.351 58.351 57.812 0.539 RESID 150 (K): CB 32.996 32.996 32.725 0.271 RESID 150 (K): H 8.880 8.880 8.453 0.427 RESID 151 (N): N 117.661 117.661 117.036 0.625 RESID 151 (N): HA 4.463 4.463 4.545 -0.082 RESID 151 (N): C 174.654 174.654 176.166 -1.512 RESID 151 (N): CA 54.591 54.591 55.425 -0.834 RESID 151 (N): CB 37.578 37.578 38.221 -0.643 RESID 151 (N): H 9.036 9.036 8.814 0.222 RESID 152 (S): N 112.891 112.891 111.032 1.859 RESID 152 (S): HA 4.697 4.697 4.544 0.153 RESID 152 (S): C 175.168 175.168 174.664 0.504 RESID 152 (S): CA 57.309 57.309 57.786 -0.477 RESID 152 (S): CB 64.910 64.910 63.974 0.937 RESID 152 (S): H 7.879 7.879 7.974 -0.095 RESID 153 (G): N 112.014 112.014 109.731 2.283 RESID 153 (G): C 174.526 174.526 172.584 1.942 RESID 153 (G): CA 46.764 46.764 45.336 1.428 RESID 153 (G): H 8.666 8.666 7.823 0.843 RESID 154 (D): N 120.149 120.149 121.612 -1.463 RESID 154 (D): HA 4.523 4.523 4.866 -0.343 RESID 154 (D): C 175.522 175.522 175.009 0.513 RESID 154 (D): CA 54.241 54.241 53.581 0.660 RESID 154 (D): CB 40.872 40.872 42.199 -1.327 RESID 154 (D): H 8.466 8.466 8.511 -0.045 RESID 155 (K): N 120.808 120.808 119.185 1.623 RESID 155 (K): HA 4.328 4.328 4.496 -0.168 RESID 155 (K): C 175.608 175.608 175.690 -0.082 RESID 155 (K): CA 56.149 56.149 54.682 1.467 RESID 155 (K): CB 33.722 33.722 33.656 0.066 RESID 155 (K): H 7.734 7.734 8.163 -0.429 RESID 156 (V): N 116.562 116.562 115.619 0.943 RESID 156 (V): HA 4.750 4.750 4.716 0.034 RESID 156 (V): C 175.889 175.889 175.915 -0.026 RESID 156 (V): CA 59.173 59.173 59.224 -0.051 RESID 156 (V): CB 34.912 34.912 32.858 2.054 RESID 156 (V): H 7.950 7.950 8.136 -0.186 RESID 157 (A): N 125.977 125.977 128.513 -2.536 RESID 157 (A): HA 4.167 4.167 4.092 0.075 RESID 157 (A): C 176.522 176.522 176.216 0.306 RESID 157 (A): CA 52.288 52.288 52.051 0.237 RESID 157 (A): CB 20.406 20.406 18.919 1.487 RESID 157 (A): H 7.906 7.906 8.770 -0.864 RESID 158 (E): N 120.197 120.197 124.321 -4.124 RESID 158 (E): HA 4.903 4.903 4.898 0.005 RESID 158 (E): C 173.637 173.637 175.389 -1.752 RESID 158 (E): CA 56.047 56.047 54.601 1.446 RESID 158 (E): CB 35.003 35.003 33.181 1.822 RESID 158 (E): H 7.937 7.937 7.981 -0.044 RESID 159 (Y): N 118.334 118.334 120.964 -2.630 RESID 159 (Y): HA 5.565 5.565 5.271 0.294 RESID 159 (Y): C 174.450 174.450 174.047 0.403 RESID 159 (Y): CA 57.720 57.720 56.536 1.184 RESID 159 (Y): CB 43.959 43.959 43.242 0.717 RESID 159 (Y): H 8.459 8.459 7.763 0.696 RESID 160 (A): N 118.556 118.556 121.073 -2.517 RESID 160 (A): HA 5.504 5.504 5.402 0.102 RESID 160 (A): C 176.345 176.345 175.335 1.010 RESID 160 (A): CA 50.694 50.694 50.360 0.334 RESID 160 (A): CB 22.957 22.957 22.032 0.925 RESID 160 (A): H 8.280 8.280 8.872 -0.592 RESID 161 (I): N 120.632 120.632 122.123 -1.491 RESID 161 (I): HA 4.499 4.499 4.664 -0.165 RESID 161 (I): C 174.583 174.583 175.109 -0.526 RESID 161 (I): CA 60.379 60.379 59.798 0.581 RESID 161 (I): CB 43.741 43.741 42.383 1.358 RESID 161 (I): H 9.219 9.219 8.958 0.261 RESID 162 (S): N 124.538 124.538 122.341 2.197 RESID 162 (S): HA 3.306 3.306 3.757 -0.451 RESID 162 (S): C 175.098 175.098 175.741 -0.643 RESID 162 (S): CA 59.065 59.065 58.483 0.582 RESID 162 (S): CB 62.811 62.811 62.302 0.509 RESID 162 (S): H 9.562 9.562 8.817 0.745 RESID 163 (L): N 130.239 130.239 128.266 1.973 RESID 163 (L): HA 4.091 4.091 3.993 0.098 RESID 163 (L): C 178.459 178.459 178.000 0.459 RESID 163 (L): CA 57.766 57.766 57.838 -0.072 RESID 163 (L): CB 42.654 42.654 41.949 0.705 RESID 163 (L): H 8.248 8.248 8.110 0.138 RESID 164 (E): N 118.517 118.517 117.226 1.291 RESID 164 (E): HA 3.839 3.839 3.983 -0.144 RESID 164 (E): C 179.254 179.254 179.198 0.056 RESID 164 (E): CA 59.285 59.285 59.292 -0.007 RESID 164 (E): CB 29.291 29.291 29.099 0.192 RESID 164 (E): H 8.652 8.652 7.814 0.838 RESID 165 (E): N 117.450 117.450 119.322 -1.872 RESID 165 (E): HA 3.904 3.904 4.172 -0.268 RESID 165 (E): C 179.324 179.324 178.944 0.380 RESID 165 (E): CA 59.294 59.294 57.911 1.383 RESID 165 (E): CB 30.232 30.232 29.951 0.281 RESID 165 (E): H 7.339 7.339 7.720 -0.381 RESID 166 (L): N 120.525 120.525 120.978 -0.453 RESID 166 (L): HA 3.781 3.781 3.953 -0.172 RESID 166 (L): C 178.581 178.581 179.097 -0.516 RESID 166 (L): CA 58.558 58.558 58.001 0.557 RESID 166 (L): CB 41.547 41.547 41.823 -0.276 RESID 166 (L): H 7.582 7.582 8.145 -0.562 RESID 167 (K): N 118.242 118.242 119.059 -0.817 RESID 167 (K): HA 3.701 3.701 3.772 -0.071 RESID 167 (K): C 178.673 178.673 178.304 0.369 RESID 167 (K): CA 60.131 60.131 60.095 0.036 RESID 167 (K): CB 32.475 32.475 32.181 0.294 RESID 167 (K): H 8.759 8.759 8.044 0.715 RESID 168 (K): N 115.185 115.185 114.858 0.327 RESID 168 (K): HA 3.900 3.900 4.023 -0.123 RESID 168 (K): C 176.750 176.750 177.514 -0.764 RESID 168 (K): CA 58.332 58.332 58.319 0.013 RESID 168 (K): CB 32.509 32.509 31.977 0.532 RESID 168 (K): H 7.492 7.492 7.847 -0.355 RESID 169 (N): N 113.491 113.491 115.153 -1.662 RESID 169 (N): HA 4.272 4.272 4.464 -0.192 RESID 169 (N): C 174.680 174.680 174.769 -0.089 RESID 169 (N): CA 54.678 54.678 53.576 1.102 RESID 169 (N): CB 40.335 40.335 38.866 1.469 RESID 169 (N): H 6.740 6.740 7.676 -0.936 RESID 170 (L): N 119.584 119.584 120.061 -0.477 RESID 170 (L): HA 4.107 4.107 4.450 -0.343 RESID 170 (L): C 173.992 173.992 176.416 -2.424 RESID 170 (L): CA 54.219 54.219 55.077 -0.858 RESID 170 (L): CB 41.488 41.488 43.047 -1.559 RESID 170 (L): H 7.686 7.686 7.117 0.569 N HA C CA CB H RESID 23 (H): 0.567 -0.940 0.175 2.178 -0.938 -0.022 RESID 24 (T): 0.050 0.095 -0.610 -0.789 0.103 -0.032 RESID 25 (S): 1.809 0.537 0.439 -0.545 1.921 -0.065 RESID 26 (Y): 4.465 0.207 -0.308 1.346 -0.230 0.782 RESID 27 (D): -0.695 0.013 -0.147 -0.591 0.085 -0.329 RESID 28 (E): -3.094 -0.221 1.223 1.101 0.637 -0.184 RESID 29 (Q): 1.974 0.325 2.001 -0.542 2.069 -0.190 RESID 30 (S): 1.088 -0.205 1.551 0.878 -1.594 0.204 RESID 31 (S): -0.889 -0.084 0.364 0.334 0.530 -0.335 RESID 32 (G): -3.098 ----- 0.392 0.674 ----- 0.059 RESID 33 (E): -1.167 -0.205 -0.317 0.813 -0.329 -0.073 RESID 34 (S): 0.393 0.034 -0.281 0.138 0.026 0.050 RESID 35 (K): 0.049 0.109 1.168 -0.614 1.802 -0.149 RESID 36 (V): 0.009 -0.259 1.747 0.279 -1.567 0.045 RESID 37 (K): 1.964 -0.307 -0.225 1.038 -1.520 0.166 RESID 38 (K): 4.367 0.092 -0.674 -0.197 0.682 0.113 RESID 39 (I): 1.904 0.511 0.123 -1.151 0.922 0.051 RESID 40 (E): 1.251 0.010 -0.522 -0.069 1.429 1.445 RESID 41 (F): 0.872 0.153 -3.671 -0.374 0.654 0.607 RESID 42 (S): 0.401 0.035 0.505 -0.676 1.236 0.397 RESID 43 (K): 3.018 0.434 0.378 0.841 -1.456 0.853 RESID 44 (F): 4.116 0.041 -1.640 -0.203 0.141 0.451 RESID 45 (T): -1.625 0.257 0.010 -0.473 0.448 0.109 RESID 46 (V): -1.963 0.110 -0.605 -0.082 0.213 0.647 RESID 47 (K): 1.556 0.614 0.180 -1.191 -0.551 0.169 RESID 48 (I): 1.530 0.646 -0.023 -1.526 1.396 0.606 RESID 49 (K): 0.820 -0.044 0.525 1.152 0.946 0.256 RESID 50 (N): -0.564 0.267 -0.340 -0.831 -0.140 -0.069 RESID 51 (K): -0.551 0.324 0.762 -0.889 1.132 -0.799 RESID 52 (D): -1.283 0.030 0.280 -2.791 -0.996 0.024 RESID 53 (K): -3.781 -0.051 0.917 0.437 -0.582 -0.270 RESID 54 (S): 2.488 -0.090 -0.445 0.320 0.408 0.462 RESID 55 (G): -1.162 ----- 0.348 -0.215 ----- 0.165 RESID 56 (N): 0.611 -0.006 0.533 0.089 0.780 0.280 RESID 57 (W): -1.718 -0.037 0.019 -0.072 0.213 0.022 RESID 58 (T): -0.384 -0.025 -0.372 -0.386 0.123 0.339 RESID 59 (D): -4.400 -0.014 -0.407 0.462 -0.581 -0.273 RESID 60 (L): -0.222 0.265 -0.427 1.094 -0.670 0.250 RESID 61 (G): -1.501 ----- -0.887 1.172 ----- -0.174 RESID 62 (D): 3.458 0.122 -0.874 -0.473 -0.854 0.567 RESID 63 (L): 0.732 0.357 -0.634 -0.820 0.082 0.605 RESID 64 (V): -0.937 0.231 0.093 -1.187 2.188 0.361 RESID 65 (V): 0.769 0.213 -1.255 0.964 2.255 0.439 RESID 66 (R): -3.248 0.949 -0.978 -1.525 4.096 0.975 RESID 67 (K): -2.061 0.245 -0.339 -0.122 0.249 0.839 RESID 68 (E): 4.421 0.452 -2.639 -1.754 1.812 0.142 RESID 69 (E): 1.074 -0.227 0.754 0.572 -0.586 -0.025 RESID 70 (N): 0.007 -0.115 0.025 -0.071 0.995 0.009 RESID 71 (G): 2.541 ----- 1.170 0.197 ----- 1.474 RESID 72 (I): 1.477 0.375 -0.258 -0.462 2.065 0.339 RESID 73 (D): 0.379 0.273 -0.751 0.598 1.870 -0.045 RESID 74 (T): -3.336 0.690 -0.751 -1.184 1.460 -0.065 RESID 75 (G): 2.677 ----- -1.350 -0.426 ----- 0.906 RESID 76 (L): -0.902 0.155 -0.294 -0.848 1.543 -0.129 RESID 77 (N): 0.702 0.663 0.479 -1.293 -0.925 0.307 RESID 78 (A): 2.462 0.099 -0.390 0.220 2.776 1.232 RESID 79 (G): 0.588 ----- -0.226 0.735 ----- 0.990 RESID 80 (G): -2.309 ----- -0.064 0.495 ----- 0.133 RESID 81 (H): -0.206 -0.154 -0.416 0.668 3.176 0.095 RESID 82 (S): 2.509 0.313 -0.426 -0.812 -0.170 -0.063 RESID 83 (A): 1.746 0.053 0.473 -0.672 1.482 -0.855 RESID 84 (T): 1.015 -0.097 -1.369 0.702 0.489 -0.001 RESID 85 (F): 5.637 0.157 2.166 0.644 -2.062 1.045 RESID 86 (F): 0.268 0.242 0.016 1.757 0.157 -0.271 RESID 87 (S): -0.229 0.215 -0.420 -0.142 1.294 0.061 RESID 88 (L): -0.848 -0.102 -0.318 2.217 0.298 0.269 RESID 89 (E): 2.589 0.105 -0.468 0.391 1.435 0.128 RESID 90 (E): -0.994 0.061 1.118 -0.524 -0.154 -0.107 RESID 91 (E): -0.478 -0.067 -0.600 0.864 -0.264 0.527 RESID 92 (V): 1.003 0.131 -1.049 -1.030 0.386 0.012 RESID 93 (V): -0.449 -0.178 -1.087 0.711 0.799 -0.026 RESID 94 (N): 0.482 0.009 1.158 0.635 -0.354 -0.265 RESID 95 (N): 0.665 0.048 -1.050 0.836 0.658 0.539 RESID 96 (F): -1.406 -1.006 -2.097 -0.416 0.161 0.108 RESID 97 (V): -1.799 -0.302 -0.747 0.217 0.840 -0.197 RESID 98 (K): -1.277 -0.268 -0.471 -0.310 0.103 -0.248 RESID 99 (V): 1.548 -0.606 2.473 0.522 0.102 0.430 RESID 100 (M): -1.024 -0.158 -2.018 -2.116 -2.250 0.059 RESID 101 (T): -10.162 0.003 0.306 -1.728 0.253 -0.862 RESID 102 (E): -4.759 -0.023 1.286 0.727 -0.080 -0.338 RESID 103 (G): 2.297 ----- -2.131 -1.664 ----- 0.137 RESID 104 (G): -1.053 ----- -0.417 -0.511 ----- -0.092 RESID 105 (S): 0.956 0.472 0.677 -0.617 -0.259 0.197 RESID 106 (F): 1.332 -0.194 -1.656 -0.184 1.195 -0.096 RESID 107 (K): 1.686 -1.077 -0.171 0.602 -1.810 -0.384 RESID 108 (T): 1.248 -0.303 -1.081 0.682 -1.521 -0.901 RESID 109 (S): -3.142 0.337 1.983 -1.738 -0.752 0.024 RESID 110 (L): 5.339 -0.283 -0.078 0.602 0.133 -0.965 RESID 111 (Y): 0.977 -0.543 -1.124 1.185 1.529 0.106 RESID 112 (Y): -3.000 -0.089 0.290 -1.277 0.816 -0.903 RESID 113 (G): 0.864 ----- -1.635 1.331 ----- -0.653 RESID 114 (Y): -0.700 0.264 -1.584 -3.654 0.964 0.452 RESID 115 (K): -0.724 -0.144 -2.453 0.160 0.984 -2.432 RESID 116 (E): -1.809 0.106 0.759 0.279 1.226 -0.471 RESID 117 (E): 2.197 ----- 2.203 2.226 -0.098 0.206 RESID 118 (Q): 1.885 -0.498 -0.612 1.111 -1.585 0.114 RESID 119 (S): -4.091 -0.138 -0.634 -1.665 1.064 -0.258 RESID 120 (V): 1.120 -0.077 -2.214 0.113 0.753 -0.918 RESID 121 (I): -2.374 0.190 -0.113 -0.656 -1.048 -0.706 RESID 122 (N): 0.182 0.086 0.756 0.365 -1.429 0.267 RESID 123 (G): 0.911 ----- 0.597 0.081 ----- -0.011 RESID 124 (I): -4.248 0.155 0.529 -0.285 1.206 0.765 RESID 125 (Q): -1.054 0.009 0.388 -0.555 0.848 0.067 RESID 126 (N): 0.626 0.368 -0.497 -0.277 -0.259 -0.761 RESID 127 (K): -2.270 -0.113 0.512 -0.692 -0.225 -0.454 RESID 128 (E): 5.054 -0.250 -1.401 -0.576 0.283 0.453 RESID 129 (I): 2.251 -0.068 -0.512 0.188 -2.877 -0.390 RESID 130 (I): -1.953 0.169 1.037 -0.202 0.552 -0.557 RESID 131 (T): -1.423 0.635 -0.044 -1.812 0.893 1.077 RESID 132 (K): -1.145 -0.011 -0.198 -0.464 -0.007 0.245 RESID 133 (I): -1.973 0.300 0.277 -0.035 -0.290 -0.107 RESID 134 (E): 0.100 0.056 -0.758 -0.102 1.257 0.443 RESID 135 (K): -3.533 0.389 -0.059 -1.251 0.832 0.031 RESID 136 (I): -2.393 -0.191 0.463 0.585 2.055 0.073 RESID 137 (D): 1.206 -0.080 -0.008 -0.049 -0.327 0.193 RESID 138 (G): -1.330 ----- -0.657 0.640 ----- 0.500 RESID 139 (T): -2.513 0.313 -0.968 -2.078 2.171 -0.012 RESID 140 (E): -3.899 0.132 0.368 0.952 1.572 -0.008 RESID 141 (Y): 0.250 -0.446 -0.491 0.097 -0.798 0.516 RESID 142 (I): 1.597 -0.350 0.730 -0.818 -4.280 0.090 RESID 143 (T): -1.351 0.731 0.908 -0.963 -0.230 0.280 RESID 144 (F): -3.383 -0.087 -0.439 0.878 0.185 0.833 RESID 145 (S): -4.010 1.063 0.354 -0.714 1.016 0.224 RESID 146 (G): -2.455 ----- -0.035 0.330 ----- 1.185 RESID 147 (D): 8.100 0.353 -0.657 -2.012 2.732 1.999 RESID 148 (K): -2.315 -0.266 -0.680 0.867 1.153 -0.082 RESID 149 (I): -0.652 0.115 1.494 -1.137 -0.820 0.312 RESID 150 (K): 6.367 -0.414 -0.840 0.539 0.271 0.427 RESID 151 (N): 0.625 -0.082 -1.512 -0.834 -0.643 0.222 RESID 152 (S): 1.859 0.153 0.504 -0.477 0.937 -0.095 RESID 153 (G): 2.283 ----- 1.942 1.428 ----- 0.843 RESID 154 (D): -1.463 -0.343 0.513 0.660 -1.327 -0.045 RESID 155 (K): 1.623 -0.168 -0.082 1.467 0.066 -0.429 RESID 156 (V): 0.943 0.034 -0.026 -0.051 2.054 -0.186 RESID 157 (A): -2.536 0.075 0.306 0.237 1.487 -0.864 RESID 158 (E): -4.124 0.005 -1.752 1.446 1.822 -0.044 RESID 159 (Y): -2.630 0.294 0.403 1.184 0.717 0.696 RESID 160 (A): -2.517 0.102 1.010 0.334 0.925 -0.592 RESID 161 (I): -1.491 -0.165 -0.526 0.581 1.358 0.261 RESID 162 (S): 2.197 -0.451 -0.643 0.582 0.509 0.745 RESID 163 (L): 1.973 0.098 0.459 -0.072 0.705 0.138 RESID 164 (E): 1.291 -0.144 0.056 -0.007 0.192 0.838 RESID 165 (E): -1.872 -0.268 0.380 1.383 0.281 -0.381 RESID 166 (L): -0.453 -0.172 -0.516 0.557 -0.276 -0.562 RESID 167 (K): -0.817 -0.071 0.369 0.036 0.294 0.715 RESID 168 (K): 0.327 -0.123 -0.764 0.013 0.532 -0.355 RESID 169 (N): -1.662 -0.192 -0.089 1.102 1.469 -0.936 RESID 170 (L): -0.477 -0.343 -2.424 -0.858 -1.559 0.569 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 149 Average Difference: 0.048 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 162 Average Difference: -0.049 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 149 Average Difference: 0.141 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 149 Average Difference: 0.039 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 135 Average Difference: -0.356 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 149 Average Difference: -0.104 +/- 0.553 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 123.782 -2.124 RESID 22 (I): HA 4.102 4.102 4.265 -0.163 RESID 22 (I): C 175.789 175.789 175.441 0.348 RESID 22 (I): CA 61.047 61.047 61.905 -0.858 RESID 22 (I): CB 38.686 38.686 38.397 0.289 RESID 22 (I): H 8.103 8.103 8.650 -0.547 RESID 23 (H): N 122.480 122.480 123.537 -1.057 RESID 23 (H): HA 3.938 3.938 5.200 -1.262 RESID 23 (H): C 174.955 174.955 173.616 1.339 RESID 23 (H): CA 57.516 57.516 55.085 2.431 RESID 23 (H): CB 30.708 30.708 31.792 -1.084 RESID 23 (H): H 8.341 8.341 8.545 -0.204 RESID 24 (T): N 117.908 117.908 114.260 3.648 RESID 24 (T): HA 4.341 4.341 4.492 -0.151 RESID 24 (T): C 174.238 174.238 172.958 1.280 RESID 24 (T): CA 61.563 61.563 61.703 -0.140 RESID 24 (T): CB 70.142 70.142 70.014 0.128 RESID 24 (T): H 8.413 8.413 8.537 -0.124 RESID 25 (S): N 117.761 117.761 119.816 -2.055 RESID 25 (S): HA 4.414 4.414 4.464 -0.050 RESID 25 (S): C 174.211 174.211 173.050 1.161 RESID 25 (S): CA 58.373 58.373 57.931 0.442 RESID 25 (S): CB 63.763 63.763 63.583 0.180 RESID 25 (S): H 8.363 8.363 8.539 -0.176 RESID 26 (Y): N 122.174 122.174 117.349 4.825 RESID 26 (Y): HA 4.515 4.515 4.094 0.421 RESID 26 (Y): C 175.548 175.548 174.967 0.581 RESID 26 (Y): CA 58.225 58.225 58.538 -0.313 RESID 26 (Y): CB 38.624 38.624 35.834 2.791 RESID 26 (Y): H 8.183 8.183 7.784 0.399 RESID 27 (D): N 121.396 121.396 120.527 0.869 RESID 27 (D): HA 4.524 4.524 4.824 -0.300 RESID 27 (D): C 176.236 176.236 175.937 0.299 RESID 27 (D): CA 54.333 54.333 54.773 -0.440 RESID 27 (D): CB 41.282 41.282 42.114 -0.832 RESID 27 (D): H 8.141 8.141 7.930 0.211 RESID 28 (E): N 121.436 121.436 120.423 1.013 RESID 28 (E): HA 4.167 4.167 4.454 -0.287 RESID 28 (E): C 176.890 176.890 175.987 0.903 RESID 28 (E): CA 57.175 57.175 56.198 0.977 RESID 28 (E): CB 30.065 30.065 31.730 -1.665 RESID 28 (E): H 8.246 8.246 8.422 -0.176 RESID 29 (Q): N 120.268 120.268 124.831 -4.563 RESID 29 (Q): HA 4.314 4.314 4.582 -0.268 RESID 29 (Q): C 176.375 176.375 175.356 1.019 RESID 29 (Q): CA 56.269 56.269 55.018 1.251 RESID 29 (Q): CB 29.196 29.196 28.845 0.351 RESID 29 (Q): H 8.338 8.338 8.742 -0.404 RESID 30 (S): N 116.345 116.345 119.370 -3.025 RESID 30 (S): HA 4.423 4.423 4.346 0.077 RESID 30 (S): C 174.837 174.837 175.263 -0.426 RESID 30 (S): CA 58.527 58.527 58.504 0.023 RESID 30 (S): CB 63.711 63.711 63.356 0.355 RESID 30 (S): H 8.237 8.237 8.614 -0.377 RESID 31 (S): N 117.653 117.653 123.409 -5.756 RESID 31 (S): HA 4.428 4.428 4.537 -0.109 RESID 31 (S): C 175.167 175.167 175.130 0.037 RESID 31 (S): CA 58.667 58.667 57.547 1.120 RESID 31 (S): CB 63.791 63.791 62.294 1.497 RESID 31 (S): H 8.316 8.316 8.764 -0.448 RESID 32 (G): N 110.668 110.668 111.617 -0.949 RESID 32 (G): C 174.269 174.269 173.881 0.388 RESID 32 (G): CA 45.428 45.428 44.944 0.485 RESID 32 (G): H 8.376 8.376 8.076 0.299 RESID 33 (E): N 120.671 120.671 122.267 -1.596 RESID 33 (E): HA 4.266 4.266 4.676 -0.410 RESID 33 (E): C 176.648 176.648 176.286 0.362 RESID 33 (E): CA 56.632 56.632 56.214 0.418 RESID 33 (E): CB 30.338 30.338 31.475 -1.137 RESID 33 (E): H 8.237 8.237 8.188 0.049 RESID 34 (S): N 116.984 116.984 115.307 1.677 RESID 34 (S): HA 4.381 4.381 4.763 -0.382 RESID 34 (S): C 174.615 174.615 173.608 1.007 RESID 34 (S): CA 58.433 58.433 57.729 0.704 RESID 34 (S): CB 63.598 63.598 63.769 -0.171 RESID 34 (S): H 8.366 8.366 8.185 0.181 RESID 35 (K): N 123.586 123.586 123.507 0.079 RESID 35 (K): HA 4.321 4.321 4.701 -0.380 RESID 35 (K): C 176.366 176.366 175.112 1.254 RESID 35 (K): CA 56.170 56.170 56.288 -0.118 RESID 35 (K): CB 32.986 32.986 32.239 0.747 RESID 35 (K): H 8.329 8.329 8.429 -0.100 RESID 36 (V): N 121.344 121.344 120.038 1.306 RESID 36 (V): HA 4.015 4.015 4.318 -0.303 RESID 36 (V): C 175.747 175.747 175.888 -0.141 RESID 36 (V): CA 62.238 62.238 62.580 -0.342 RESID 36 (V): CB 32.774 32.774 32.762 0.012 RESID 36 (V): H 8.030 8.030 7.863 0.167 RESID 37 (K): N 126.769 126.769 121.038 5.731 RESID 37 (K): HA 4.281 4.281 4.641 -0.360 RESID 37 (K): C 175.867 175.867 175.675 0.192 RESID 37 (K): CA 56.033 56.033 55.020 1.013 RESID 37 (K): CB 33.117 33.117 34.906 -1.788 RESID 37 (K): H 8.378 8.378 7.676 0.702 RESID 38 (K): N 124.778 124.778 122.038 2.740 RESID 38 (K): HA 4.317 4.317 4.170 0.147 RESID 38 (K): C 176.011 176.011 176.531 -0.520 RESID 38 (K): CA 56.002 56.002 56.403 -0.401 RESID 38 (K): CB 33.440 33.440 32.755 0.685 RESID 38 (K): H 8.401 8.401 8.208 0.193 RESID 39 (I): N 123.440 123.440 123.938 -0.498 RESID 39 (I): HA 4.209 4.209 4.091 0.118 RESID 39 (I): C 176.063 176.063 176.252 -0.189 RESID 39 (I): CA 60.170 60.170 61.280 -1.110 RESID 39 (I): CB 37.911 37.911 37.446 0.465 RESID 39 (I): H 8.314 8.314 8.287 0.027 RESID 40 (E): N 126.731 126.731 124.077 2.654 RESID 40 (E): HA 4.370 4.370 4.470 -0.100 RESID 40 (E): C 176.397 176.397 177.577 -1.180 RESID 40 (E): CA 56.399 56.399 56.956 -0.557 RESID 40 (E): CB 31.460 31.460 30.616 0.844 RESID 40 (E): H 9.424 9.424 8.714 0.710 RESID 41 (F): N 119.386 119.386 118.037 1.349 RESID 41 (F): HA 4.724 4.724 4.876 -0.152 RESID 41 (F): C 173.027 173.027 176.513 -3.486 RESID 41 (F): CA 57.370 57.370 57.733 -0.362 RESID 41 (F): CB 39.458 39.458 39.080 0.378 RESID 41 (F): H 8.032 8.032 7.795 0.237 RESID 42 (S): N 114.993 114.993 116.839 -1.846 RESID 42 (S): HA 4.608 4.608 4.008 0.600 RESID 42 (S): C 174.066 174.066 173.819 0.247 RESID 42 (S): CA 58.585 58.585 60.118 -1.533 RESID 42 (S): CB 64.154 64.154 62.688 1.466 RESID 42 (S): H 8.968 8.968 7.817 1.151 RESID 43 (K): N 121.540 121.540 115.193 6.347 RESID 43 (K): HA 5.561 5.561 5.158 0.403 RESID 43 (K): C 174.981 174.981 175.110 -0.129 RESID 43 (K): CA 55.952 55.952 54.914 1.038 RESID 43 (K): CB 34.829 34.829 36.415 -1.586 RESID 43 (K): H 8.154 8.154 7.335 0.819 RESID 44 (F): N 120.529 120.529 116.543 3.986 RESID 44 (F): HA 5.003 5.003 5.010 -0.007 RESID 44 (F): C 171.621 171.621 173.266 -1.645 RESID 44 (F): CA 56.626 56.626 56.835 -0.209 RESID 44 (F): CB 41.101 41.101 41.311 -0.210 RESID 44 (F): H 8.627 8.627 8.721 -0.094 RESID 45 (T): N 115.105 115.105 116.409 -1.304 RESID 45 (T): HA 5.436 5.436 5.281 0.155 RESID 45 (T): C 173.915 173.915 174.148 -0.233 RESID 45 (T): CA 60.837 60.837 61.681 -0.844 RESID 45 (T): CB 71.049 71.049 70.484 0.565 RESID 45 (T): H 8.543 8.543 8.406 0.137 RESID 46 (V): N 119.111 119.111 118.360 0.751 RESID 46 (V): HA 4.863 4.863 4.732 0.131 RESID 46 (V): C 174.146 174.146 174.413 -0.267 RESID 46 (V): CA 58.535 58.535 58.912 -0.377 RESID 46 (V): CB 35.375 35.375 34.873 0.502 RESID 46 (V): H 9.026 9.026 8.547 0.479 RESID 47 (K): N 122.674 122.674 120.929 1.745 RESID 47 (K): HA 4.841 4.841 4.299 0.542 RESID 47 (K): C 176.640 176.640 176.349 0.291 RESID 47 (K): CA 56.289 56.289 57.162 -0.873 RESID 47 (K): CB 32.381 32.381 32.950 -0.569 RESID 47 (K): H 8.704 8.704 8.511 0.193 RESID 48 (I): N 120.567 120.567 119.758 0.809 RESID 48 (I): HA 5.294 5.294 4.694 0.600 RESID 48 (I): C 173.674 173.674 173.737 -0.063 RESID 48 (I): CA 59.008 59.008 60.366 -1.358 RESID 48 (I): CB 43.394 43.394 42.054 1.340 RESID 48 (I): H 8.766 8.766 8.002 0.764 RESID 49 (K): N 127.284 127.284 126.848 0.436 RESID 49 (K): HA 5.196 5.196 5.301 -0.105 RESID 49 (K): C 175.526 175.526 174.993 0.533 RESID 49 (K): CA 55.400 55.400 54.332 1.068 RESID 49 (K): CB 37.556 37.556 36.438 1.118 RESID 49 (K): H 9.294 9.294 9.063 0.231 RESID 50 (N): N 117.843 117.843 118.731 -0.888 RESID 50 (N): HA 5.855 5.855 5.520 0.335 RESID 50 (N): C 173.939 173.939 174.071 -0.132 RESID 50 (N): CA 51.276 51.276 51.768 -0.492 RESID 50 (N): CB 42.636 42.636 42.539 0.097 RESID 50 (N): H 9.292 9.292 9.284 0.008 RESID 51 (K): N 120.763 120.763 121.335 -0.572 RESID 51 (K): HA 4.360 4.360 4.006 0.354 RESID 51 (K): C 176.971 176.971 176.535 0.436 RESID 51 (K): CA 55.522 55.522 56.595 -1.073 RESID 51 (K): CB 33.837 33.837 32.531 1.306 RESID 51 (K): H 7.272 7.272 8.250 -0.978 RESID 52 (D): N 124.813 124.813 126.219 -1.406 RESID 52 (D): HA 4.494 4.494 4.596 -0.102 RESID 52 (D): C 178.348 178.348 177.743 0.605 RESID 52 (D): CA 52.399 52.399 53.996 -1.597 RESID 52 (D): CB 41.332 41.332 42.577 -1.245 RESID 52 (D): H 8.619 8.619 8.530 0.089 RESID 53 (K): N 117.379 117.379 120.329 -2.950 RESID 53 (K): HA 4.006 4.006 4.063 -0.057 RESID 53 (K): C 177.515 177.515 177.045 0.470 RESID 53 (K): CA 58.901 58.901 58.681 0.220 RESID 53 (K): CB 31.852 31.852 32.279 -0.426 RESID 53 (K): H 8.288 8.288 8.544 -0.256 RESID 54 (S): N 115.138 115.138 112.404 2.734 RESID 54 (S): HA 4.451 4.451 4.537 -0.086 RESID 54 (S): C 173.965 173.965 174.608 -0.643 RESID 54 (S): CA 58.442 58.442 57.738 0.704 RESID 54 (S): CB 63.953 63.953 62.947 1.006 RESID 54 (S): H 8.060 8.060 7.430 0.630 RESID 55 (G): N 108.958 108.958 109.324 -0.366 RESID 55 (G): C 173.128 173.128 172.747 0.381 RESID 55 (G): CA 45.019 45.019 45.156 -0.137 RESID 55 (G): H 7.965 7.965 7.799 0.166 RESID 56 (N): N 119.113 119.113 118.348 0.765 RESID 56 (N): HA 4.671 4.671 4.672 -0.001 RESID 56 (N): C 175.110 175.110 174.528 0.582 RESID 56 (N): CA 51.917 51.917 51.675 0.242 RESID 56 (N): CB 39.826 39.826 39.044 0.782 RESID 56 (N): H 8.140 8.140 7.843 0.297 RESID 57 (W): N 123.338 123.338 124.798 -1.460 RESID 57 (W): HA 4.710 4.710 4.783 -0.073 RESID 57 (W): C 176.939 176.939 176.959 -0.020 RESID 57 (W): CA 57.354 57.354 57.311 0.043 RESID 57 (W): CB 30.127 30.127 29.991 0.136 RESID 57 (W): H 8.585 8.585 8.553 0.032 RESID 58 (T): N 119.326 119.326 119.550 -0.224 RESID 58 (T): HA 4.672 4.672 4.631 0.041 RESID 58 (T): C 172.866 172.866 172.908 -0.042 RESID 58 (T): CA 60.382 60.382 60.475 -0.093 RESID 58 (T): CB 71.617 71.617 71.627 -0.010 RESID 58 (T): H 9.531 9.531 9.125 0.406 RESID 59 (D): N 124.683 124.683 127.026 -2.343 RESID 59 (D): HA 4.471 4.471 4.625 -0.154 RESID 59 (D): C 175.085 175.085 175.762 -0.677 RESID 59 (D): CA 57.143 57.143 55.555 1.588 RESID 59 (D): CB 40.513 40.513 41.223 -0.710 RESID 59 (D): H 8.569 8.569 8.732 -0.163 RESID 60 (L): N 125.831 125.831 124.991 0.840 RESID 60 (L): HA 4.624 4.624 4.437 0.187 RESID 60 (L): C 175.696 175.696 175.912 -0.216 RESID 60 (L): CA 55.849 55.849 54.572 1.277 RESID 60 (L): CB 43.167 43.167 44.237 -1.070 RESID 60 (L): H 8.686 8.686 8.398 0.288 RESID 61 (G): N 103.452 103.452 104.419 -0.967 RESID 61 (G): C 171.024 171.024 172.072 -1.048 RESID 61 (G): CA 46.548 46.548 45.396 1.152 RESID 61 (G): H 7.371 7.371 7.598 -0.227 RESID 62 (D): N 123.647 123.647 120.283 3.364 RESID 62 (D): HA 5.339 5.339 5.348 -0.009 RESID 62 (D): C 173.343 173.343 173.898 -0.555 RESID 62 (D): CA 53.103 53.103 53.491 -0.388 RESID 62 (D): CB 44.155 44.155 45.598 -1.443 RESID 62 (D): H 8.531 8.531 7.766 0.765 RESID 63 (L): N 125.040 125.040 123.668 1.372 RESID 63 (L): HA 5.013 5.013 4.668 0.345 RESID 63 (L): C 174.579 174.579 174.959 -0.380 RESID 63 (L): CA 52.944 52.944 53.897 -0.953 RESID 63 (L): CB 44.403 44.403 44.656 -0.253 RESID 63 (L): H 9.674 9.674 9.027 0.647 RESID 64 (V): N 128.001 128.001 128.916 -0.915 RESID 64 (V): HA 4.429 4.429 4.265 0.164 RESID 64 (V): C 175.506 175.506 175.373 0.133 RESID 64 (V): CA 60.930 60.930 61.839 -0.909 RESID 64 (V): CB 32.657 32.657 30.468 2.189 RESID 64 (V): H 9.380 9.380 8.983 0.397 RESID 65 (V): N 130.035 130.035 129.547 0.488 RESID 65 (V): HA 3.971 3.971 4.004 -0.033 RESID 65 (V): C 173.633 173.633 174.691 -1.058 RESID 65 (V): CA 61.631 61.631 61.796 -0.165 RESID 65 (V): CB 31.282 31.282 30.218 1.064 RESID 65 (V): H 8.912 8.912 8.593 0.319 RESID 66 (R): N 124.079 124.079 127.631 -3.552 RESID 66 (R): HA 5.049 5.049 4.578 0.471 RESID 66 (R): C 174.282 174.282 174.571 -0.289 RESID 66 (R): CA 54.517 54.517 54.584 -0.067 RESID 66 (R): CB 34.148 34.148 33.118 1.030 RESID 66 (R): H 8.679 8.679 9.110 -0.431 RESID 67 (K): N 125.614 125.614 126.855 -1.241 RESID 67 (K): HA 4.449 4.449 4.352 0.097 RESID 67 (K): C 175.724 175.724 176.152 -0.428 RESID 67 (K): CA 55.211 55.211 55.108 0.103 RESID 67 (K): CB 31.952 31.952 31.601 0.351 RESID 67 (K): H 8.728 8.728 8.030 0.698 RESID 68 (E): N 129.498 129.498 124.532 4.966 RESID 68 (E): HA 4.644 4.644 4.180 0.464 RESID 68 (E): C 175.458 175.458 177.551 -2.093 RESID 68 (E): CA 54.342 54.342 56.188 -1.845 RESID 68 (E): CB 31.929 31.929 30.204 1.725 RESID 68 (E): H 8.108 8.108 7.914 0.194 RESID 69 (E): N 120.256 120.256 120.636 -0.380 RESID 69 (E): HA 3.861 3.861 4.145 -0.284 RESID 69 (E): C 177.059 177.059 176.209 0.850 RESID 69 (E): CA 59.739 59.739 58.727 1.012 RESID 69 (E): CB 29.169 29.169 29.778 -0.609 RESID 69 (E): H 8.739 8.739 8.774 -0.035 RESID 70 (N): N 113.475 113.475 116.678 -3.203 RESID 70 (N): HA 4.857 4.857 4.929 -0.072 RESID 70 (N): C 174.568 174.568 174.335 0.233 RESID 70 (N): CA 51.934 51.934 52.761 -0.827 RESID 70 (N): CB 39.441 39.441 38.505 0.936 RESID 70 (N): H 7.939 7.939 8.131 -0.192 RESID 71 (G): N 109.686 109.686 107.699 1.987 RESID 71 (G): C 173.129 173.129 172.474 0.655 RESID 71 (G): CA 44.846 44.846 44.694 0.152 RESID 71 (G): H 8.828 8.828 7.618 1.210 RESID 72 (I): N 121.127 121.127 121.941 -0.814 RESID 72 (I): HA 4.843 4.843 4.238 0.605 RESID 72 (I): C 173.362 173.362 173.820 -0.458 RESID 72 (I): CA 59.636 59.636 60.472 -0.836 RESID 72 (I): CB 43.589 43.589 41.409 2.180 RESID 72 (I): H 8.128 8.128 8.010 0.118 RESID 73 (D): N 126.315 126.315 127.014 -0.699 RESID 73 (D): HA 5.167 5.167 5.134 0.033 RESID 73 (D): C 174.750 174.750 174.918 -0.168 RESID 73 (D): CA 53.162 53.162 53.221 -0.059 RESID 73 (D): CB 44.978 44.978 44.575 0.403 RESID 73 (D): H 8.772 8.772 8.599 0.173 RESID 74 (T): N 113.015 113.015 114.127 -1.112 RESID 74 (T): HA 5.572 5.572 4.985 0.587 RESID 74 (T): C 173.614 173.614 173.620 -0.006 RESID 74 (T): CA 58.733 58.733 59.403 -0.670 RESID 74 (T): CB 71.012 71.012 71.260 -0.248 RESID 74 (T): H 8.347 8.347 8.632 -0.285 RESID 75 (G): N 112.492 112.492 111.257 1.235 RESID 75 (G): C 170.952 170.952 172.399 -1.447 RESID 75 (G): CA 44.249 44.249 44.487 -0.238 RESID 75 (G): H 9.259 9.259 8.581 0.678 RESID 76 (L): N 125.155 125.155 126.479 -1.324 RESID 76 (L): HA 4.938 4.938 4.688 0.250 RESID 76 (L): C 174.874 174.874 175.280 -0.406 RESID 76 (L): CA 53.275 53.275 54.371 -1.096 RESID 76 (L): CB 44.888 44.888 43.432 1.456 RESID 76 (L): H 8.686 8.686 8.606 0.080 RESID 77 (N): N 125.999 125.999 124.695 1.304 RESID 77 (N): HA 5.566 5.566 4.900 0.666 RESID 77 (N): C 174.084 174.084 173.695 0.389 RESID 77 (N): CA 51.687 51.687 52.849 -1.162 RESID 77 (N): CB 39.168 39.168 39.620 -0.452 RESID 77 (N): H 9.044 9.044 8.896 0.148 RESID 78 (A): N 127.701 127.701 124.241 3.460 RESID 78 (A): HA 4.802 4.802 4.585 0.217 RESID 78 (A): C 177.648 177.648 178.027 -0.379 RESID 78 (A): CA 51.309 51.309 51.501 -0.192 RESID 78 (A): CB 20.880 20.880 17.481 3.399 RESID 78 (A): H 8.848 8.848 8.277 0.571 RESID 79 (G): N 114.006 114.006 112.447 1.559 RESID 79 (G): C 175.290 175.290 175.361 -0.071 RESID 79 (G): CA 47.274 47.274 46.127 1.147 RESID 79 (G): H 9.187 9.187 8.096 1.091 RESID 80 (G): N 109.673 109.673 109.914 -0.241 RESID 80 (G): C 173.590 173.590 173.008 0.582 RESID 80 (G): CA 45.304 45.304 45.268 0.036 RESID 80 (G): H 8.809 8.809 8.255 0.554 RESID 81 (H): N 121.025 121.025 120.359 0.666 RESID 81 (H): HA 4.713 4.713 4.808 -0.095 RESID 81 (H): C 173.845 173.845 174.444 -0.599 RESID 81 (H): CA 55.512 55.512 55.154 0.358 RESID 81 (H): CB 33.293 33.293 30.545 2.748 RESID 81 (H): H 7.960 7.960 7.796 0.164 RESID 82 (S): N 121.145 121.145 116.116 5.029 RESID 82 (S): HA 5.548 5.548 4.829 0.719 RESID 82 (S): C 173.236 173.236 173.794 -0.558 RESID 82 (S): CA 56.764 56.764 58.426 -1.662 RESID 82 (S): CB 64.349 64.349 63.802 0.547 RESID 82 (S): H 8.219 8.219 8.146 0.073 RESID 83 (A): N 126.866 126.866 127.053 -0.187 RESID 83 (A): HA 4.502 4.502 4.554 -0.052 RESID 83 (A): C 176.119 176.119 175.791 0.328 RESID 83 (A): CA 51.292 51.292 51.954 -0.662 RESID 83 (A): CB 22.519 22.519 22.093 0.426 RESID 83 (A): H 8.027 8.027 8.842 -0.815 RESID 84 (T): N 117.798 117.798 116.270 1.528 RESID 84 (T): HA 4.202 4.202 4.302 -0.100 RESID 84 (T): C 172.498 172.498 174.433 -1.935 RESID 84 (T): CA 64.824 64.824 63.919 0.905 RESID 84 (T): CB 68.822 68.822 68.246 0.576 RESID 84 (T): H 8.273 8.273 8.333 -0.060 RESID 85 (F): N 131.757 131.757 127.590 4.167 RESID 85 (F): HA 4.807 4.807 4.484 0.323 RESID 85 (F): C 176.135 176.135 173.910 2.225 RESID 85 (F): CA 60.023 60.023 59.992 0.031 RESID 85 (F): CB 40.199 40.199 41.526 -1.327 RESID 85 (F): H 9.697 9.697 8.872 0.825 RESID 86 (F): N 111.641 111.641 110.360 1.281 RESID 86 (F): HA 5.132 5.132 4.877 0.255 RESID 86 (F): C 172.878 172.878 172.943 -0.065 RESID 86 (F): CA 57.755 57.755 56.021 1.734 RESID 86 (F): CB 41.420 41.420 41.490 -0.070 RESID 86 (F): H 7.519 7.519 7.571 -0.052 RESID 87 (S): N 115.945 115.945 114.695 1.250 RESID 87 (S): HA 5.531 5.531 5.394 0.137 RESID 87 (S): C 172.950 172.950 173.083 -0.133 RESID 87 (S): CA 57.232 57.232 57.747 -0.515 RESID 87 (S): CB 66.926 66.926 66.874 0.052 RESID 87 (S): H 9.398 9.398 9.298 0.100 RESID 88 (L): N 118.674 118.674 117.144 1.530 RESID 88 (L): HA 5.056 5.056 5.037 0.019 RESID 88 (L): C 175.519 175.519 175.319 0.200 RESID 88 (L): CA 54.930 54.930 53.536 1.394 RESID 88 (L): CB 44.255 44.255 44.795 -0.540 RESID 88 (L): H 9.123 9.123 8.918 0.205 RESID 89 (E): N 121.094 121.094 118.790 2.304 RESID 89 (E): HA 4.434 4.434 4.509 -0.075 RESID 89 (E): C 177.285 177.285 177.752 -0.467 RESID 89 (E): CA 56.055 56.055 55.507 0.548 RESID 89 (E): CB 31.781 31.781 30.456 1.325 RESID 89 (E): H 8.915 8.915 8.624 0.291 RESID 90 (E): N 121.440 121.440 122.237 -0.797 RESID 90 (E): HA 3.971 3.971 3.946 0.025 RESID 90 (E): C 178.731 178.731 178.434 0.297 RESID 90 (E): CA 59.171 59.171 59.890 -0.719 RESID 90 (E): CB 29.604 29.604 29.684 -0.080 RESID 90 (E): H 8.447 8.447 8.602 -0.155 RESID 91 (E): N 115.741 115.741 118.230 -2.489 RESID 91 (E): HA 4.169 4.169 4.150 0.019 RESID 91 (E): C 176.817 176.817 176.761 0.056 RESID 91 (E): CA 58.878 58.878 58.191 0.688 RESID 91 (E): CB 29.299 29.299 29.249 0.050 RESID 91 (E): H 9.053 9.053 8.652 0.401 RESID 92 (V): N 117.758 117.758 115.863 1.895 RESID 92 (V): HA 4.324 4.324 4.277 0.047 RESID 92 (V): C 175.784 175.784 176.487 -0.703 RESID 92 (V): CA 61.604 61.604 62.015 -0.411 RESID 92 (V): CB 33.306 33.306 32.481 0.825 RESID 92 (V): H 7.785 7.785 7.946 -0.161 RESID 93 (V): N 121.965 121.965 123.046 -1.081 RESID 93 (V): HA 3.305 3.305 3.631 -0.326 RESID 93 (V): C 176.584 176.584 177.579 -0.995 RESID 93 (V): CA 67.814 67.814 67.430 0.384 RESID 93 (V): CB 31.254 31.254 30.971 0.283 RESID 93 (V): H 7.630 7.630 7.568 0.062 RESID 94 (N): N 116.840 116.840 116.205 0.635 RESID 94 (N): HA 4.395 4.395 4.453 -0.058 RESID 94 (N): C 178.056 178.056 177.068 0.988 RESID 94 (N): CA 56.808 56.808 55.846 0.961 RESID 94 (N): CB 37.422 37.422 37.659 -0.237 RESID 94 (N): H 8.662 8.662 9.051 -0.389 RESID 95 (N): N 119.903 119.903 119.939 -0.036 RESID 95 (N): HA 4.573 4.573 4.412 0.161 RESID 95 (N): C 176.018 176.018 177.189 -1.171 RESID 95 (N): CA 56.115 56.115 55.825 0.290 RESID 95 (N): CB 39.008 39.008 37.985 1.023 RESID 95 (N): H 8.364 8.364 7.640 0.724 RESID 96 (F): N 120.574 120.574 121.561 -0.987 RESID 96 (F): HA 3.436 3.436 4.415 -0.979 RESID 96 (F): C 175.391 175.391 177.420 -2.029 RESID 96 (F): CA 61.168 61.168 61.446 -0.278 RESID 96 (F): CB 39.263 39.263 39.434 -0.171 RESID 96 (F): H 8.781 8.781 8.816 -0.035 RESID 97 (V): N 116.641 116.641 118.158 -1.517 RESID 97 (V): HA 3.078 3.078 3.467 -0.389 RESID 97 (V): C 177.328 177.328 177.534 -0.206 RESID 97 (V): CA 66.882 66.882 66.369 0.513 RESID 97 (V): CB 31.674 31.674 31.033 0.641 RESID 97 (V): H 8.112 8.112 8.032 0.080 RESID 98 (K): N 118.744 118.744 117.978 0.766 RESID 98 (K): HA 3.829 3.829 4.117 -0.288 RESID 98 (K): C 178.458 178.458 178.885 -0.427 RESID 98 (K): CA 59.464 59.464 59.388 0.076 RESID 98 (K): CB 32.862 32.862 32.965 -0.103 RESID 98 (K): H 7.205 7.205 7.396 -0.191 RESID 99 (V): N 117.524 117.524 116.582 0.942 RESID 99 (V): HA 3.542 3.542 4.003 -0.461 RESID 99 (V): C 179.869 179.869 177.053 2.816 RESID 99 (V): CA 65.258 65.258 64.807 0.451 RESID 99 (V): CB 30.946 30.946 30.716 0.230 RESID 99 (V): H 8.801 8.801 7.976 0.825 RESID 100 (M): N 118.084 118.084 119.054 -0.970 RESID 100 (M): HA 4.363 4.363 4.544 -0.181 RESID 100 (M): C 173.419 173.419 175.217 -1.798 RESID 100 (M): CA 54.871 54.871 56.439 -1.568 RESID 100 (M): CB 30.403 30.403 32.594 -2.191 RESID 100 (M): H 7.936 7.936 7.762 0.174 RESID 101 (T): N 98.633 98.633 108.799 -10.166 RESID 101 (T): HA 4.481 4.481 4.473 0.008 RESID 101 (T): C 175.633 175.633 175.238 0.395 RESID 101 (T): CA 61.276 61.276 63.160 -1.884 RESID 101 (T): CB 71.116 71.116 70.928 0.188 RESID 101 (T): H 6.872 6.872 7.647 -0.775 RESID 102 (E): N 116.446 116.446 121.289 -4.843 RESID 102 (E): HA 4.511 4.511 4.533 -0.022 RESID 102 (E): C 177.524 177.524 176.200 1.324 RESID 102 (E): CA 56.440 56.440 55.777 0.663 RESID 102 (E): CB 32.670 32.670 32.892 -0.222 RESID 102 (E): H 8.012 8.012 8.493 -0.481 RESID 103 (G): N 110.008 110.008 107.194 2.814 RESID 103 (G): C 172.048 172.048 173.765 -1.717 RESID 103 (G): CA 43.366 43.366 45.147 -1.781 RESID 103 (G): H 7.662 7.662 7.391 0.271 RESID 104 (G): N 108.338 108.338 107.603 0.735 RESID 104 (G): C 171.098 171.098 171.246 -0.148 RESID 104 (G): CA 44.777 44.777 45.059 -0.282 RESID 104 (G): H 7.945 7.945 7.862 0.083 RESID 105 (S): N 115.693 115.693 115.764 -0.071 RESID 105 (S): HA 5.830 5.830 5.226 0.604 RESID 105 (S): C 173.498 173.498 172.957 0.541 RESID 105 (S): CA 56.368 56.368 57.648 -1.280 RESID 105 (S): CB 66.417 66.417 64.462 1.955 RESID 105 (S): H 8.380 8.380 7.663 0.717 RESID 106 (F): N 118.465 118.465 123.824 -5.359 RESID 106 (F): HA 4.910 4.910 4.812 0.098 RESID 106 (F): C 171.435 171.435 175.860 -4.425 RESID 106 (F): CA 55.978 55.978 56.161 -0.183 RESID 106 (F): CB 41.362 41.362 42.284 -0.922 RESID 106 (F): H 8.668 8.668 7.924 0.744 RESID 107 (K): N 120.523 120.523 122.966 -2.443 RESID 107 (K): HA 4.305 4.305 4.631 -0.326 RESID 107 (K): C 176.182 176.182 176.790 -0.608 RESID 107 (K): CA 55.728 55.728 56.691 -0.963 RESID 107 (K): CB 33.773 33.773 33.496 0.277 RESID 107 (K): H 8.170 8.170 8.580 -0.410 RESID 108 (T): N 114.065 114.065 111.654 2.411 RESID 108 (T): HA 4.488 4.488 4.666 -0.178 RESID 108 (T): C 173.924 173.924 174.535 -0.611 RESID 108 (T): CA 60.806 60.806 60.140 0.666 RESID 108 (T): CB 70.606 70.606 72.420 -1.814 RESID 108 (T): H 7.717 7.717 8.451 -0.734 RESID 109 (S): N 117.669 117.669 118.148 -0.479 RESID 109 (S): HA 4.538 4.538 4.260 0.278 RESID 109 (S): C 176.265 176.265 174.119 2.146 RESID 109 (S): CA 59.684 59.684 61.687 -2.003 RESID 109 (S): CB 62.627 62.627 63.505 -0.878 RESID 109 (S): H 9.025 9.025 8.674 0.351 RESID 110 (L): N 122.502 122.502 117.135 5.367 RESID 110 (L): HA 4.663 4.663 4.683 -0.020 RESID 110 (L): C 174.426 174.426 174.288 0.138 RESID 110 (L): CA 54.712 54.712 54.251 0.461 RESID 110 (L): CB 46.991 46.991 46.579 0.412 RESID 110 (L): H 7.206 7.206 7.935 -0.729 RESID 111 (Y): N 122.846 122.846 122.607 0.239 RESID 111 (Y): HA 4.512 4.512 4.872 -0.360 RESID 111 (Y): C 173.016 173.016 173.691 -0.675 RESID 111 (Y): CA 58.230 58.230 57.291 0.939 RESID 111 (Y): CB 41.621 41.621 40.587 1.034 RESID 111 (Y): H 8.464 8.464 8.049 0.415 RESID 112 (Y): N 124.215 124.215 126.256 -2.041 RESID 112 (Y): HA 4.479 4.479 4.569 -0.090 RESID 112 (Y): C 176.308 176.308 176.521 -0.213 RESID 112 (Y): CA 58.645 58.645 58.541 0.104 RESID 112 (Y): CB 40.248 40.248 39.587 0.661 RESID 112 (Y): H 7.800 7.800 8.416 -0.616 RESID 113 (G): N 105.222 105.222 106.816 -1.594 RESID 113 (G): C 171.965 171.965 173.660 -1.695 RESID 113 (G): CA 45.855 45.855 44.639 1.216 RESID 113 (G): H 6.798 6.798 7.467 -0.669 RESID 114 (Y): N 121.683 121.683 122.084 -0.401 RESID 114 (Y): HA 4.847 4.847 4.674 0.173 RESID 114 (Y): C 175.281 175.281 177.667 -2.386 RESID 114 (Y): CA 55.035 55.035 57.659 -2.624 RESID 114 (Y): CB 40.789 40.789 40.162 0.627 RESID 114 (Y): H 8.778 8.778 8.403 0.375 RESID 115 (K): N 119.987 119.987 122.968 -2.981 RESID 115 (K): HA 3.708 3.708 3.785 -0.077 RESID 115 (K): C 175.405 175.405 177.003 -1.598 RESID 115 (K): CA 58.829 58.829 58.819 0.010 RESID 115 (K): CB 33.096 33.096 31.860 1.236 RESID 115 (K): H 5.401 5.401 7.969 -2.568 RESID 116 (E): N 117.051 117.051 116.202 0.849 RESID 116 (E): HA 4.346 4.346 4.092 0.254 RESID 116 (E): C 176.393 176.393 176.960 -0.567 RESID 116 (E): CA 56.627 56.627 58.291 -1.664 RESID 116 (E): CB 29.883 29.883 29.685 0.198 RESID 116 (E): H 7.583 7.583 8.086 -0.503 RESID 117 (E): N 120.060 120.060 119.232 0.828 RESID 117 (E): C 178.366 178.366 177.854 0.512 RESID 117 (E): CA 57.015 57.015 56.572 0.443 RESID 117 (E): CB 32.376 32.376 29.933 2.443 RESID 117 (E): H 8.047 8.047 7.915 0.132 RESID 118 (Q): N 121.938 121.938 125.338 -3.400 RESID 118 (Q): HA 3.957 3.957 4.107 -0.150 RESID 118 (Q): C 177.462 177.462 177.547 -0.085 RESID 118 (Q): CA 59.145 59.145 58.832 0.313 RESID 118 (Q): CB 28.005 28.005 28.759 -0.754 RESID 118 (Q): H 8.911 8.911 9.126 -0.215 RESID 119 (S): N 113.126 113.126 113.824 -0.698 RESID 119 (S): HA 4.057 4.057 4.556 -0.499 RESID 119 (S): C 175.998 175.998 175.278 0.720 RESID 119 (S): CA 59.581 59.581 58.127 1.454 RESID 119 (S): CB 64.139 64.139 63.032 1.107 RESID 119 (S): H 8.433 8.433 8.634 -0.201 RESID 120 (V): N 123.203 123.203 121.847 1.356 RESID 120 (V): HA 4.023 4.023 4.195 -0.172 RESID 120 (V): C 175.262 175.262 175.625 -0.363 RESID 120 (V): CA 65.339 65.339 64.653 0.686 RESID 120 (V): CB 32.011 32.011 31.540 0.471 RESID 120 (V): H 7.206 7.206 7.490 -0.284 RESID 121 (I): N 117.668 117.668 115.534 2.134 RESID 121 (I): HA 4.016 4.016 4.116 -0.100 RESID 121 (I): C 177.206 177.206 177.074 0.132 RESID 121 (I): CA 63.076 63.076 62.084 0.992 RESID 121 (I): CB 37.180 37.180 38.891 -1.711 RESID 121 (I): H 7.088 7.088 7.785 -0.697 RESID 122 (N): N 114.907 114.907 116.656 -1.749 RESID 122 (N): HA 4.958 4.958 4.650 0.308 RESID 122 (N): C 176.159 176.159 176.595 -0.436 RESID 122 (N): CA 54.155 54.155 54.290 -0.135 RESID 122 (N): CB 41.071 41.071 39.134 1.937 RESID 122 (N): H 8.628 8.628 8.441 0.187 RESID 123 (G): N 110.203 110.203 108.227 1.976 RESID 123 (G): C 173.332 173.332 172.410 0.922 RESID 123 (G): CA 44.598 44.598 44.750 -0.152 RESID 123 (G): H 8.201 8.201 8.160 0.041 RESID 124 (I): N 117.657 117.657 120.684 -3.027 RESID 124 (I): HA 4.391 4.391 4.257 0.134 RESID 124 (I): C 175.895 175.895 174.607 1.288 RESID 124 (I): CA 59.987 59.987 60.256 -0.269 RESID 124 (I): CB 41.246 41.246 39.270 1.976 RESID 124 (I): H 8.697 8.697 8.053 0.644 RESID 125 (Q): N 125.464 125.464 126.498 -1.034 RESID 125 (Q): HA 4.716 4.716 4.430 0.286 RESID 125 (Q): C 176.524 176.524 176.367 0.157 RESID 125 (Q): CA 55.350 55.350 56.383 -1.032 RESID 125 (Q): CB 30.532 30.532 29.267 1.265 RESID 125 (Q): H 8.692 8.692 8.525 0.167 RESID 126 (N): N 116.781 116.781 114.961 1.820 RESID 126 (N): HA 4.782 4.782 4.349 0.433 RESID 126 (N): C 174.174 174.174 174.743 -0.569 RESID 126 (N): CA 54.159 54.159 54.260 -0.101 RESID 126 (N): CB 37.012 37.012 37.228 -0.216 RESID 126 (N): H 7.926 7.926 8.602 -0.676 RESID 127 (K): N 118.761 118.761 121.696 -2.935 RESID 127 (K): HA 4.025 4.025 4.108 -0.083 RESID 127 (K): C 176.391 176.391 176.109 0.282 RESID 127 (K): CA 56.058 56.058 56.402 -0.344 RESID 127 (K): CB 33.075 33.075 32.897 0.178 RESID 127 (K): H 7.157 7.157 7.417 -0.260 RESID 128 (E): N 132.000 132.000 126.602 5.398 RESID 128 (E): HA 4.391 4.391 4.396 -0.005 RESID 128 (E): C 174.446 174.446 175.550 -1.104 RESID 128 (E): CA 56.031 56.031 56.561 -0.530 RESID 128 (E): CB 30.573 30.573 30.201 0.372 RESID 128 (E): H 8.981 8.981 8.560 0.421 RESID 129 (I): N 129.425 129.425 127.462 1.963 RESID 129 (I): HA 4.120 4.120 4.230 -0.110 RESID 129 (I): C 173.679 173.679 174.737 -1.058 RESID 129 (I): CA 58.593 58.593 58.651 -0.058 RESID 129 (I): CB 36.372 36.372 39.115 -2.743 RESID 129 (I): H 8.605 8.605 7.847 0.758 RESID 130 (I): N 126.991 126.991 129.092 -2.101 RESID 130 (I): HA 4.685 4.685 4.556 0.129 RESID 130 (I): C 176.952 176.952 176.056 0.896 RESID 130 (I): CA 59.918 59.918 60.014 -0.096 RESID 130 (I): CB 39.603 39.603 38.534 1.069 RESID 130 (I): H 8.333 8.333 8.822 -0.489 RESID 131 (T): N 118.698 118.698 120.084 -1.386 RESID 131 (T): HA 5.903 5.903 5.336 0.567 RESID 131 (T): C 174.733 174.733 174.770 -0.037 RESID 131 (T): CA 58.391 58.391 60.213 -1.822 RESID 131 (T): CB 71.169 71.169 70.351 0.818 RESID 131 (T): H 9.556 9.556 8.643 0.913 RESID 132 (K): N 119.340 119.340 120.677 -1.337 RESID 132 (K): HA 4.711 4.711 4.705 0.006 RESID 132 (K): C 174.454 174.454 174.488 -0.034 RESID 132 (K): CA 54.841 54.841 55.115 -0.274 RESID 132 (K): CB 36.059 36.059 35.616 0.443 RESID 132 (K): H 8.986 8.986 8.706 0.280 RESID 133 (I): N 122.404 122.404 124.946 -2.542 RESID 133 (I): HA 5.053 5.053 4.718 0.335 RESID 133 (I): C 176.527 176.527 176.259 0.268 RESID 133 (I): CA 61.252 61.252 61.393 -0.141 RESID 133 (I): CB 38.328 38.328 38.534 -0.206 RESID 133 (I): H 8.560 8.560 8.682 -0.122 RESID 134 (E): N 128.438 128.438 128.297 0.141 RESID 134 (E): HA 4.727 4.727 4.665 0.062 RESID 134 (E): C 174.467 174.467 175.185 -0.718 RESID 134 (E): CA 54.922 54.922 54.995 -0.073 RESID 134 (E): CB 34.668 34.668 33.407 1.261 RESID 134 (E): H 9.412 9.412 8.942 0.470 RESID 135 (K): N 123.027 123.027 126.516 -3.489 RESID 135 (K): HA 4.957 4.957 4.592 0.365 RESID 135 (K): C 176.433 176.433 176.485 -0.052 RESID 135 (K): CA 55.789 55.789 56.920 -1.131 RESID 135 (K): CB 33.535 33.535 32.672 0.863 RESID 135 (K): H 8.790 8.790 8.761 0.029 RESID 136 (I): N 125.979 125.979 128.236 -2.257 RESID 136 (I): HA 4.059 4.059 4.217 -0.158 RESID 136 (I): C 175.979 175.979 175.470 0.509 RESID 136 (I): CA 61.403 61.403 60.890 0.513 RESID 136 (I): CB 39.308 39.308 37.142 2.166 RESID 136 (I): H 9.023 9.023 8.899 0.124 RESID 137 (D): N 128.442 128.442 127.280 1.162 RESID 137 (D): HA 4.285 4.285 4.363 -0.078 RESID 137 (D): C 176.425 176.425 176.423 0.002 RESID 137 (D): CA 55.459 55.459 55.500 -0.041 RESID 137 (D): CB 39.833 39.833 40.146 -0.313 RESID 137 (D): H 9.394 9.394 9.163 0.231 RESID 138 (G): N 102.670 102.670 103.965 -1.295 RESID 138 (G): C 173.883 173.883 174.547 -0.664 RESID 138 (G): CA 45.635 45.635 44.984 0.651 RESID 138 (G): H 8.532 8.532 8.038 0.494 RESID 139 (T): N 118.157 118.157 120.628 -2.471 RESID 139 (T): HA 4.536 4.536 4.223 0.313 RESID 139 (T): C 172.950 172.950 173.893 -0.943 RESID 139 (T): CA 61.600 61.600 63.676 -2.076 RESID 139 (T): CB 71.414 71.414 69.231 2.183 RESID 139 (T): H 7.813 7.813 7.816 -0.003 RESID 140 (E): N 123.684 123.684 127.641 -3.957 RESID 140 (E): HA 4.419 4.419 4.303 0.116 RESID 140 (E): C 175.667 175.667 175.311 0.356 RESID 140 (E): CA 57.859 57.859 56.856 1.003 RESID 140 (E): CB 31.315 31.315 29.756 1.558 RESID 140 (E): H 8.806 8.806 8.816 -0.010 RESID 141 (Y): N 123.889 123.889 123.693 0.196 RESID 141 (Y): HA 4.773 4.773 5.271 -0.498 RESID 141 (Y): C 174.941 174.941 175.424 -0.483 RESID 141 (Y): CA 57.473 57.473 57.447 0.026 RESID 141 (Y): CB 41.317 41.317 42.047 -0.730 RESID 141 (Y): H 9.458 9.458 8.969 0.489 RESID 142 (I): N 122.580 122.580 120.898 1.682 RESID 142 (I): HA 4.879 4.879 5.155 -0.276 RESID 142 (I): C 175.246 175.246 174.430 0.816 RESID 142 (I): CA 57.969 57.969 58.743 -0.774 RESID 142 (I): CB 37.954 37.954 42.287 -4.333 RESID 142 (I): H 9.181 9.181 9.137 0.044 RESID 143 (T): N 118.894 118.894 120.015 -1.121 RESID 143 (T): HA 5.959 5.959 5.070 0.889 RESID 143 (T): C 174.140 174.140 173.205 0.935 RESID 143 (T): CA 58.448 58.448 59.411 -0.963 RESID 143 (T): CB 71.840 71.840 71.973 -0.133 RESID 143 (T): H 9.312 9.312 9.008 0.304 RESID 144 (F): N 113.633 113.633 117.183 -3.550 RESID 144 (F): HA 5.289 5.289 5.342 -0.053 RESID 144 (F): C 173.728 173.728 174.603 -0.875 RESID 144 (F): CA 56.725 56.725 56.002 0.723 RESID 144 (F): CB 41.335 41.335 41.630 -0.295 RESID 144 (F): H 8.548 8.548 7.556 0.992 RESID 145 (S): N 114.684 114.684 119.198 -4.514 RESID 145 (S): HA 5.515 5.515 4.686 0.829 RESID 145 (S): C 174.934 174.934 174.983 -0.049 RESID 145 (S): CA 57.356 57.356 59.181 -1.825 RESID 145 (S): CB 65.118 65.118 63.630 1.488 RESID 145 (S): H 8.425 8.425 8.402 0.023 RESID 146 (G): N 111.303 111.303 112.464 -1.161 RESID 146 (G): C 173.182 173.182 173.223 -0.041 RESID 146 (G): CA 43.956 43.956 43.954 0.002 RESID 146 (G): H 9.069 9.069 8.917 0.152 RESID 147 (D): N 127.236 127.236 118.391 8.845 RESID 147 (D): HA 4.932 4.932 4.639 0.292 RESID 147 (D): C 175.280 175.280 176.042 -0.762 RESID 147 (D): CA 52.141 52.141 54.011 -1.871 RESID 147 (D): CB 45.216 45.216 42.254 2.962 RESID 147 (D): H 10.227 10.227 8.831 1.396 RESID 148 (K): N 118.854 118.854 122.026 -3.172 RESID 148 (K): HA 4.443 4.443 4.646 -0.203 RESID 148 (K): C 176.246 176.246 177.412 -1.166 RESID 148 (K): CA 56.733 56.733 56.576 0.157 RESID 148 (K): CB 33.737 33.737 32.076 1.661 RESID 148 (K): H 8.313 8.313 8.407 -0.094 RESID 149 (I): N 122.932 122.932 123.287 -0.355 RESID 149 (I): HA 4.291 4.291 4.132 0.159 RESID 149 (I): C 177.632 177.632 175.887 1.745 RESID 149 (I): CA 59.410 59.410 61.271 -1.861 RESID 149 (I): CB 37.690 37.690 38.567 -0.877 RESID 149 (I): H 8.252 8.252 8.164 0.088 RESID 150 (K): N 128.757 128.757 121.314 7.443 RESID 150 (K): HA 3.986 3.986 4.179 -0.193 RESID 150 (K): C 176.862 176.862 178.393 -1.531 RESID 150 (K): CA 58.351 58.351 57.898 0.453 RESID 150 (K): CB 32.996 32.996 32.382 0.614 RESID 150 (K): H 8.880 8.880 8.598 0.282 RESID 151 (N): N 117.661 117.661 117.741 -0.080 RESID 151 (N): HA 4.463 4.463 4.588 -0.125 RESID 151 (N): C 174.654 174.654 176.278 -1.624 RESID 151 (N): CA 54.591 54.591 54.901 -0.310 RESID 151 (N): CB 37.578 37.578 38.170 -0.592 RESID 151 (N): H 9.036 9.036 8.614 0.422 RESID 152 (S): N 112.891 112.891 113.525 -0.634 RESID 152 (S): HA 4.697 4.697 4.541 0.156 RESID 152 (S): C 175.168 175.168 174.509 0.659 RESID 152 (S): CA 57.309 57.309 58.493 -1.184 RESID 152 (S): CB 64.910 64.910 64.201 0.709 RESID 152 (S): H 7.879 7.879 7.993 -0.114 RESID 153 (G): N 112.014 112.014 110.013 2.001 RESID 153 (G): C 174.526 174.526 174.223 0.303 RESID 153 (G): CA 46.764 46.764 44.818 1.946 RESID 153 (G): H 8.666 8.666 7.802 0.864 RESID 154 (D): N 120.149 120.149 118.728 1.421 RESID 154 (D): HA 4.523 4.523 4.248 0.275 RESID 154 (D): C 175.522 175.522 175.609 -0.087 RESID 154 (D): CA 54.241 54.241 55.615 -1.374 RESID 154 (D): CB 40.872 40.872 40.256 0.616 RESID 154 (D): H 8.466 8.466 8.794 -0.328 RESID 155 (K): N 120.808 120.808 118.977 1.831 RESID 155 (K): HA 4.328 4.328 4.539 -0.211 RESID 155 (K): C 175.608 175.608 175.737 -0.129 RESID 155 (K): CA 56.149 56.149 54.810 1.339 RESID 155 (K): CB 33.722 33.722 33.573 0.149 RESID 155 (K): H 7.734 7.734 8.190 -0.456 RESID 156 (V): N 116.562 116.562 116.430 0.132 RESID 156 (V): HA 4.750 4.750 4.731 0.019 RESID 156 (V): C 175.889 175.889 176.110 -0.221 RESID 156 (V): CA 59.173 59.173 59.482 -0.309 RESID 156 (V): CB 34.912 34.912 32.640 2.272 RESID 156 (V): H 7.950 7.950 8.229 -0.279 RESID 157 (A): N 125.977 125.977 128.389 -2.412 RESID 157 (A): HA 4.167 4.167 4.165 0.002 RESID 157 (A): C 176.522 176.522 176.290 0.232 RESID 157 (A): CA 52.288 52.288 52.469 -0.181 RESID 157 (A): CB 20.406 20.406 19.704 0.702 RESID 157 (A): H 7.906 7.906 8.621 -0.715 RESID 158 (E): N 120.197 120.197 122.757 -2.560 RESID 158 (E): HA 4.903 4.903 5.223 -0.320 RESID 158 (E): C 173.637 173.637 175.318 -1.681 RESID 158 (E): CA 56.047 56.047 54.533 1.514 RESID 158 (E): CB 35.003 35.003 34.301 0.702 RESID 158 (E): H 7.937 7.937 8.261 -0.324 RESID 159 (Y): N 118.334 118.334 120.875 -2.541 RESID 159 (Y): HA 5.565 5.565 5.322 0.243 RESID 159 (Y): C 174.450 174.450 173.987 0.463 RESID 159 (Y): CA 57.720 57.720 56.568 1.152 RESID 159 (Y): CB 43.959 43.959 43.443 0.516 RESID 159 (Y): H 8.459 8.459 7.878 0.581 RESID 160 (A): N 118.556 118.556 120.898 -2.342 RESID 160 (A): HA 5.504 5.504 5.317 0.187 RESID 160 (A): C 176.345 176.345 175.251 1.094 RESID 160 (A): CA 50.694 50.694 50.453 0.241 RESID 160 (A): CB 22.957 22.957 22.034 0.923 RESID 160 (A): H 8.280 8.280 8.871 -0.591 RESID 161 (I): N 120.632 120.632 121.725 -1.093 RESID 161 (I): HA 4.499 4.499 4.665 -0.166 RESID 161 (I): C 174.583 174.583 175.502 -0.919 RESID 161 (I): CA 60.379 60.379 59.923 0.456 RESID 161 (I): CB 43.741 43.741 42.664 1.077 RESID 161 (I): H 9.219 9.219 8.977 0.242 RESID 162 (S): N 124.538 124.538 122.612 1.926 RESID 162 (S): HA 3.306 3.306 3.749 -0.443 RESID 162 (S): C 175.098 175.098 175.602 -0.504 RESID 162 (S): CA 59.065 59.065 58.400 0.665 RESID 162 (S): CB 62.811 62.811 62.241 0.570 RESID 162 (S): H 9.562 9.562 8.878 0.684 RESID 163 (L): N 130.239 130.239 128.309 1.930 RESID 163 (L): HA 4.091 4.091 4.008 0.083 RESID 163 (L): C 178.459 178.459 177.997 0.462 RESID 163 (L): CA 57.766 57.766 57.757 0.009 RESID 163 (L): CB 42.654 42.654 41.944 0.710 RESID 163 (L): H 8.248 8.248 8.073 0.175 RESID 164 (E): N 118.517 118.517 117.300 1.217 RESID 164 (E): HA 3.839 3.839 3.965 -0.126 RESID 164 (E): C 179.254 179.254 179.250 0.004 RESID 164 (E): CA 59.285 59.285 59.376 -0.091 RESID 164 (E): CB 29.291 29.291 29.064 0.227 RESID 164 (E): H 8.652 8.652 7.811 0.841 RESID 165 (E): N 117.450 117.450 119.526 -2.076 RESID 165 (E): HA 3.904 3.904 4.140 -0.236 RESID 165 (E): C 179.324 179.324 178.988 0.336 RESID 165 (E): CA 59.294 59.294 58.042 1.252 RESID 165 (E): CB 30.232 30.232 29.803 0.429 RESID 165 (E): H 7.339 7.339 7.649 -0.310 RESID 166 (L): N 120.525 120.525 120.819 -0.294 RESID 166 (L): HA 3.781 3.781 3.964 -0.183 RESID 166 (L): C 178.581 178.581 179.112 -0.531 RESID 166 (L): CA 58.558 58.558 58.062 0.496 RESID 166 (L): CB 41.547 41.547 41.788 -0.241 RESID 166 (L): H 7.582 7.582 8.121 -0.539 RESID 167 (K): N 118.242 118.242 118.561 -0.319 RESID 167 (K): HA 3.701 3.701 3.794 -0.093 RESID 167 (K): C 178.673 178.673 178.470 0.203 RESID 167 (K): CA 60.131 60.131 59.876 0.255 RESID 167 (K): CB 32.475 32.475 32.092 0.383 RESID 167 (K): H 8.759 8.759 8.023 0.736 RESID 168 (K): N 115.185 115.185 116.607 -1.422 RESID 168 (K): HA 3.900 3.900 4.047 -0.147 RESID 168 (K): C 176.750 176.750 177.909 -1.159 RESID 168 (K): CA 58.332 58.332 58.419 -0.087 RESID 168 (K): CB 32.509 32.509 32.134 0.375 RESID 168 (K): H 7.492 7.492 7.843 -0.351 RESID 169 (N): N 113.491 113.491 114.220 -0.729 RESID 169 (N): HA 4.272 4.272 4.489 -0.217 RESID 169 (N): C 174.680 174.680 174.888 -0.208 RESID 169 (N): CA 54.678 54.678 53.615 1.063 RESID 169 (N): CB 40.335 40.335 39.141 1.194 RESID 169 (N): H 6.740 6.740 7.749 -1.009 RESID 170 (L): N 119.584 119.584 120.403 -0.819 RESID 170 (L): HA 4.107 4.107 4.439 -0.332 RESID 170 (L): C 173.992 173.992 176.567 -2.575 RESID 170 (L): CA 54.219 54.219 55.437 -1.218 RESID 170 (L): CB 41.488 41.488 42.974 -1.486 RESID 170 (L): H 7.686 7.686 7.196 0.490 N HA C CA CB H RESID 23 (H): -1.057 -1.262 1.339 2.431 -1.084 -0.204 RESID 24 (T): 3.648 -0.151 1.280 -0.140 0.128 -0.124 RESID 25 (S): -2.055 -0.050 1.161 0.442 0.180 -0.176 RESID 26 (Y): 4.825 0.421 0.581 -0.313 2.791 0.399 RESID 27 (D): 0.869 -0.300 0.299 -0.440 -0.832 0.211 RESID 28 (E): 1.013 -0.287 0.903 0.977 -1.665 -0.176 RESID 29 (Q): -4.563 -0.268 1.019 1.251 0.351 -0.404 RESID 30 (S): -3.025 0.077 -0.426 0.023 0.355 -0.377 RESID 31 (S): -5.756 -0.109 0.037 1.120 1.497 -0.448 RESID 32 (G): -0.949 ----- 0.388 0.485 ----- 0.299 RESID 33 (E): -1.596 -0.410 0.362 0.418 -1.137 0.049 RESID 34 (S): 1.677 -0.382 1.007 0.704 -0.171 0.181 RESID 35 (K): 0.079 -0.380 1.254 -0.118 0.747 -0.100 RESID 36 (V): 1.306 -0.303 -0.141 -0.342 0.012 0.167 RESID 37 (K): 5.731 -0.360 0.192 1.013 -1.788 0.702 RESID 38 (K): 2.740 0.147 -0.520 -0.401 0.685 0.193 RESID 39 (I): -0.498 0.118 -0.189 -1.110 0.465 0.027 RESID 40 (E): 2.654 -0.100 -1.180 -0.557 0.844 0.710 RESID 41 (F): 1.349 -0.152 -3.486 -0.362 0.378 0.237 RESID 42 (S): -1.846 0.600 0.247 -1.533 1.466 1.151 RESID 43 (K): 6.347 0.403 -0.129 1.038 -1.586 0.819 RESID 44 (F): 3.986 -0.007 -1.645 -0.209 -0.210 -0.094 RESID 45 (T): -1.304 0.155 -0.233 -0.844 0.565 0.137 RESID 46 (V): 0.751 0.131 -0.267 -0.377 0.502 0.479 RESID 47 (K): 1.745 0.542 0.291 -0.873 -0.569 0.193 RESID 48 (I): 0.809 0.600 -0.063 -1.358 1.340 0.764 RESID 49 (K): 0.436 -0.105 0.533 1.068 1.118 0.231 RESID 50 (N): -0.888 0.335 -0.132 -0.492 0.097 0.008 RESID 51 (K): -0.572 0.354 0.436 -1.073 1.306 -0.978 RESID 52 (D): -1.406 -0.102 0.605 -1.597 -1.245 0.089 RESID 53 (K): -2.950 -0.057 0.470 0.220 -0.426 -0.256 RESID 54 (S): 2.734 -0.086 -0.643 0.704 1.006 0.630 RESID 55 (G): -0.366 ----- 0.381 -0.137 ----- 0.166 RESID 56 (N): 0.765 -0.001 0.582 0.242 0.782 0.297 RESID 57 (W): -1.460 -0.073 -0.020 0.043 0.136 0.032 RESID 58 (T): -0.224 0.041 -0.042 -0.093 -0.010 0.406 RESID 59 (D): -2.343 -0.154 -0.677 1.588 -0.710 -0.163 RESID 60 (L): 0.840 0.187 -0.216 1.277 -1.070 0.288 RESID 61 (G): -0.967 ----- -1.048 1.152 ----- -0.227 RESID 62 (D): 3.364 -0.009 -0.555 -0.388 -1.443 0.765 RESID 63 (L): 1.372 0.345 -0.380 -0.953 -0.253 0.647 RESID 64 (V): -0.915 0.164 0.133 -0.909 2.189 0.397 RESID 65 (V): 0.488 -0.033 -1.058 -0.165 1.064 0.319 RESID 66 (R): -3.552 0.471 -0.289 -0.067 1.030 -0.431 RESID 67 (K): -1.241 0.097 -0.428 0.103 0.351 0.698 RESID 68 (E): 4.966 0.464 -2.093 -1.845 1.725 0.194 RESID 69 (E): -0.380 -0.284 0.850 1.012 -0.609 -0.035 RESID 70 (N): -3.203 -0.072 0.233 -0.827 0.936 -0.192 RESID 71 (G): 1.987 ----- 0.655 0.152 ----- 1.210 RESID 72 (I): -0.814 0.605 -0.458 -0.836 2.180 0.118 RESID 73 (D): -0.699 0.033 -0.168 -0.059 0.403 0.173 RESID 74 (T): -1.112 0.587 -0.006 -0.670 -0.248 -0.285 RESID 75 (G): 1.235 ----- -1.447 -0.238 ----- 0.678 RESID 76 (L): -1.324 0.250 -0.406 -1.096 1.456 0.080 RESID 77 (N): 1.304 0.666 0.389 -1.162 -0.452 0.148 RESID 78 (A): 3.460 0.217 -0.379 -0.192 3.399 0.571 RESID 79 (G): 1.559 ----- -0.071 1.147 ----- 1.091 RESID 80 (G): -0.241 ----- 0.582 0.036 ----- 0.554 RESID 81 (H): 0.666 -0.095 -0.599 0.358 2.748 0.164 RESID 82 (S): 5.029 0.719 -0.558 -1.662 0.547 0.073 RESID 83 (A): -0.187 -0.052 0.328 -0.662 0.426 -0.815 RESID 84 (T): 1.528 -0.100 -1.935 0.905 0.576 -0.060 RESID 85 (F): 4.167 0.323 2.225 0.031 -1.327 0.825 RESID 86 (F): 1.281 0.255 -0.065 1.734 -0.070 -0.052 RESID 87 (S): 1.250 0.137 -0.133 -0.515 0.052 0.100 RESID 88 (L): 1.530 0.019 0.200 1.394 -0.540 0.205 RESID 89 (E): 2.304 -0.075 -0.467 0.548 1.325 0.291 RESID 90 (E): -0.797 0.025 0.297 -0.719 -0.080 -0.155 RESID 91 (E): -2.489 0.019 0.056 0.688 0.050 0.401 RESID 92 (V): 1.895 0.047 -0.703 -0.411 0.825 -0.161 RESID 93 (V): -1.081 -0.326 -0.995 0.384 0.283 0.062 RESID 94 (N): 0.635 -0.058 0.988 0.961 -0.237 -0.389 RESID 95 (N): -0.036 0.161 -1.171 0.290 1.023 0.724 RESID 96 (F): -0.987 -0.979 -2.029 -0.278 -0.171 -0.035 RESID 97 (V): -1.517 -0.389 -0.206 0.513 0.641 0.080 RESID 98 (K): 0.766 -0.288 -0.427 0.076 -0.103 -0.191 RESID 99 (V): 0.942 -0.461 2.816 0.451 0.230 0.825 RESID 100 (M): -0.970 -0.181 -1.798 -1.568 -2.191 0.174 RESID 101 (T): -10.166 0.008 0.395 -1.884 0.188 -0.775 RESID 102 (E): -4.843 -0.022 1.324 0.663 -0.222 -0.481 RESID 103 (G): 2.814 ----- -1.717 -1.781 ----- 0.271 RESID 104 (G): 0.735 ----- -0.148 -0.282 ----- 0.083 RESID 105 (S): -0.071 0.604 0.541 -1.280 1.955 0.717 RESID 106 (F): -5.359 0.098 -4.425 -0.183 -0.922 0.744 RESID 107 (K): -2.443 -0.326 -0.608 -0.963 0.277 -0.410 RESID 108 (T): 2.411 -0.178 -0.611 0.666 -1.814 -0.734 RESID 109 (S): -0.479 0.278 2.146 -2.003 -0.878 0.351 RESID 110 (L): 5.367 -0.020 0.138 0.461 0.412 -0.729 RESID 111 (Y): 0.239 -0.360 -0.675 0.939 1.034 0.415 RESID 112 (Y): -2.041 -0.090 -0.213 0.104 0.661 -0.616 RESID 113 (G): -1.594 ----- -1.695 1.216 ----- -0.669 RESID 114 (Y): -0.401 0.173 -2.386 -2.624 0.627 0.375 RESID 115 (K): -2.981 -0.077 -1.598 0.010 1.236 -2.568 RESID 116 (E): 0.849 0.254 -0.567 -1.664 0.198 -0.503 RESID 117 (E): 0.828 ----- 0.512 0.443 2.443 0.132 RESID 118 (Q): -3.400 -0.150 -0.085 0.313 -0.754 -0.215 RESID 119 (S): -0.698 -0.499 0.720 1.454 1.107 -0.201 RESID 120 (V): 1.356 -0.172 -0.363 0.686 0.471 -0.284 RESID 121 (I): 2.134 -0.100 0.132 0.992 -1.711 -0.697 RESID 122 (N): -1.749 0.308 -0.436 -0.135 1.937 0.187 RESID 123 (G): 1.976 ----- 0.922 -0.152 ----- 0.041 RESID 124 (I): -3.027 0.134 1.288 -0.269 1.976 0.644 RESID 125 (Q): -1.034 0.286 0.157 -1.032 1.265 0.167 RESID 126 (N): 1.820 0.433 -0.569 -0.101 -0.216 -0.676 RESID 127 (K): -2.935 -0.083 0.282 -0.344 0.178 -0.260 RESID 128 (E): 5.398 -0.005 -1.104 -0.530 0.372 0.421 RESID 129 (I): 1.963 -0.110 -1.058 -0.058 -2.743 0.758 RESID 130 (I): -2.101 0.129 0.896 -0.096 1.069 -0.489 RESID 131 (T): -1.386 0.567 -0.037 -1.822 0.818 0.913 RESID 132 (K): -1.337 0.006 -0.034 -0.274 0.443 0.280 RESID 133 (I): -2.542 0.335 0.268 -0.141 -0.206 -0.122 RESID 134 (E): 0.141 0.062 -0.718 -0.073 1.261 0.470 RESID 135 (K): -3.489 0.365 -0.052 -1.131 0.863 0.029 RESID 136 (I): -2.257 -0.158 0.509 0.513 2.166 0.124 RESID 137 (D): 1.162 -0.078 0.002 -0.041 -0.313 0.231 RESID 138 (G): -1.295 ----- -0.664 0.651 ----- 0.494 RESID 139 (T): -2.471 0.313 -0.943 -2.076 2.183 -0.003 RESID 140 (E): -3.957 0.116 0.356 1.003 1.558 -0.010 RESID 141 (Y): 0.196 -0.498 -0.483 0.026 -0.730 0.489 RESID 142 (I): 1.682 -0.276 0.816 -0.774 -4.333 0.044 RESID 143 (T): -1.121 0.889 0.935 -0.963 -0.133 0.304 RESID 144 (F): -3.550 -0.053 -0.875 0.723 -0.295 0.992 RESID 145 (S): -4.514 0.829 -0.049 -1.825 1.488 0.023 RESID 146 (G): -1.161 ----- -0.041 0.002 ----- 0.152 RESID 147 (D): 8.845 0.292 -0.762 -1.871 2.962 1.396 RESID 148 (K): -3.172 -0.203 -1.166 0.157 1.661 -0.094 RESID 149 (I): -0.355 0.159 1.745 -1.861 -0.877 0.088 RESID 150 (K): 7.443 -0.193 -1.531 0.453 0.614 0.282 RESID 151 (N): -0.080 -0.125 -1.624 -0.310 -0.592 0.422 RESID 152 (S): -0.634 0.156 0.659 -1.184 0.709 -0.114 RESID 153 (G): 2.001 ----- 0.303 1.946 ----- 0.864 RESID 154 (D): 1.421 0.275 -0.087 -1.374 0.616 -0.328 RESID 155 (K): 1.831 -0.211 -0.129 1.339 0.149 -0.456 RESID 156 (V): 0.132 0.019 -0.221 -0.309 2.272 -0.279 RESID 157 (A): -2.412 0.002 0.232 -0.181 0.702 -0.715 RESID 158 (E): -2.560 -0.320 -1.681 1.514 0.702 -0.324 RESID 159 (Y): -2.541 0.243 0.463 1.152 0.516 0.581 RESID 160 (A): -2.342 0.187 1.094 0.241 0.923 -0.591 RESID 161 (I): -1.093 -0.166 -0.919 0.456 1.077 0.242 RESID 162 (S): 1.926 -0.443 -0.504 0.665 0.570 0.684 RESID 163 (L): 1.930 0.083 0.462 0.009 0.710 0.175 RESID 164 (E): 1.217 -0.126 0.004 -0.091 0.227 0.841 RESID 165 (E): -2.076 -0.236 0.336 1.252 0.429 -0.310 RESID 166 (L): -0.294 -0.183 -0.531 0.496 -0.241 -0.539 RESID 167 (K): -0.319 -0.093 0.203 0.255 0.383 0.736 RESID 168 (K): -1.422 -0.147 -1.159 -0.087 0.375 -0.351 RESID 169 (N): -0.729 -0.217 -0.208 1.063 1.194 -1.009 RESID 170 (L): -0.819 -0.332 -2.575 -1.218 -1.486 0.490 DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 149 Average Difference: 0.060 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 162 Average Difference: -0.035 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 149 Average Difference: 0.160 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 149 Average Difference: 0.085 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 135 Average Difference: -0.347 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 149 Average Difference: -0.097 +/- 0.519 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 119.574 2.084 RESID 22 (I): HA 4.102 4.102 4.390 -0.288 RESID 22 (I): C 175.789 175.789 175.325 0.464 RESID 22 (I): CA 61.047 61.047 61.382 -0.335 RESID 22 (I): CB 38.686 38.686 38.688 -0.002 RESID 22 (I): H 8.103 8.103 8.105 -0.002 RESID 23 (H): N 122.480 122.480 119.772 2.708 RESID 23 (H): HA 3.938 3.938 5.182 -1.244 RESID 23 (H): C 174.955 174.955 174.494 0.461 RESID 23 (H): CA 57.516 57.516 55.640 1.876 RESID 23 (H): CB 30.708 30.708 31.935 -1.227 RESID 23 (H): H 8.341 8.341 8.970 -0.629 RESID 24 (T): N 117.908 117.908 115.095 2.813 RESID 24 (T): HA 4.341 4.341 4.773 -0.432 RESID 24 (T): C 174.238 174.238 173.035 1.203 RESID 24 (T): CA 61.563 61.563 61.626 -0.062 RESID 24 (T): CB 70.142 70.142 69.811 0.331 RESID 24 (T): H 8.413 8.413 8.620 -0.207 RESID 25 (S): N 117.761 117.761 117.993 -0.232 RESID 25 (S): HA 4.414 4.414 4.886 -0.472 RESID 25 (S): C 174.211 174.211 173.310 0.901 RESID 25 (S): CA 58.373 58.373 58.128 0.245 RESID 25 (S): CB 63.763 63.763 64.392 -0.629 RESID 25 (S): H 8.363 8.363 8.554 -0.191 RESID 26 (Y): N 122.174 122.174 123.696 -1.522 RESID 26 (Y): HA 4.515 4.515 4.682 -0.167 RESID 26 (Y): C 175.548 175.548 174.981 0.567 RESID 26 (Y): CA 58.225 58.225 57.628 0.597 RESID 26 (Y): CB 38.624 38.624 38.628 -0.004 RESID 26 (Y): H 8.183 8.183 8.865 -0.682 RESID 27 (D): N 121.396 121.396 127.480 -6.084 RESID 27 (D): HA 4.524 4.524 4.619 -0.095 RESID 27 (D): C 176.236 176.236 175.499 0.737 RESID 27 (D): CA 54.333 54.333 55.003 -0.670 RESID 27 (D): CB 41.282 41.282 39.998 1.284 RESID 27 (D): H 8.141 8.141 8.676 -0.535 RESID 28 (E): N 121.436 121.436 120.657 0.779 RESID 28 (E): HA 4.167 4.167 4.375 -0.208 RESID 28 (E): C 176.890 176.890 174.823 2.067 RESID 28 (E): CA 57.175 57.175 55.259 1.916 RESID 28 (E): CB 30.065 30.065 31.748 -1.683 RESID 28 (E): H 8.246 8.246 7.720 0.526 RESID 29 (Q): N 120.268 120.268 122.118 -1.850 RESID 29 (Q): HA 4.314 4.314 4.239 0.075 RESID 29 (Q): C 176.375 176.375 174.852 1.523 RESID 29 (Q): CA 56.269 56.269 56.605 -0.336 RESID 29 (Q): CB 29.196 29.196 28.962 0.234 RESID 29 (Q): H 8.338 8.338 8.477 -0.139 RESID 30 (S): N 116.345 116.345 118.610 -2.265 RESID 30 (S): HA 4.423 4.423 4.728 -0.305 RESID 30 (S): C 174.837 174.837 173.330 1.507 RESID 30 (S): CA 58.527 58.527 57.668 0.859 RESID 30 (S): CB 63.711 63.711 66.086 -2.375 RESID 30 (S): H 8.237 8.237 8.204 0.033 RESID 31 (S): N 117.653 117.653 116.489 1.164 RESID 31 (S): HA 4.428 4.428 4.577 -0.149 RESID 31 (S): C 175.167 175.167 175.779 -0.612 RESID 31 (S): CA 58.667 58.667 57.916 0.751 RESID 31 (S): CB 63.791 63.791 63.938 -0.147 RESID 31 (S): H 8.316 8.316 8.383 -0.067 RESID 32 (G): N 110.668 110.668 110.423 0.245 RESID 32 (G): C 174.269 174.269 173.841 0.428 RESID 32 (G): CA 45.428 45.428 44.849 0.579 RESID 32 (G): H 8.376 8.376 8.599 -0.223 RESID 33 (E): N 120.671 120.671 120.745 -0.074 RESID 33 (E): HA 4.266 4.266 3.917 0.349 RESID 33 (E): C 176.648 176.648 175.816 0.832 RESID 33 (E): CA 56.632 56.632 56.831 -0.200 RESID 33 (E): CB 30.338 30.338 29.320 1.018 RESID 33 (E): H 8.237 8.237 8.633 -0.396 RESID 34 (S): N 116.984 116.984 115.534 1.450 RESID 34 (S): HA 4.381 4.381 4.443 -0.062 RESID 34 (S): C 174.615 174.615 173.634 0.981 RESID 34 (S): CA 58.433 58.433 58.325 0.108 RESID 34 (S): CB 63.598 63.598 62.334 1.264 RESID 34 (S): H 8.366 8.366 8.298 0.068 RESID 35 (K): N 123.586 123.586 122.541 1.045 RESID 35 (K): HA 4.321 4.321 4.663 -0.342 RESID 35 (K): C 176.366 176.366 175.448 0.918 RESID 35 (K): CA 56.170 56.170 55.423 0.747 RESID 35 (K): CB 32.986 32.986 33.993 -1.007 RESID 35 (K): H 8.329 8.329 7.701 0.628 RESID 36 (V): N 121.344 121.344 115.683 5.661 RESID 36 (V): HA 4.015 4.015 4.459 -0.444 RESID 36 (V): C 175.747 175.747 174.436 1.311 RESID 36 (V): CA 62.238 62.238 61.471 0.767 RESID 36 (V): CB 32.774 32.774 31.313 1.461 RESID 36 (V): H 8.030 8.030 8.375 -0.345 RESID 37 (K): N 126.769 126.769 119.207 7.562 RESID 37 (K): HA 4.281 4.281 4.666 -0.385 RESID 37 (K): C 175.867 175.867 175.250 0.617 RESID 37 (K): CA 56.033 56.033 54.298 1.735 RESID 37 (K): CB 33.117 33.117 36.633 -3.516 RESID 37 (K): H 8.378 8.378 7.512 0.866 RESID 38 (K): N 124.778 124.778 121.215 3.563 RESID 38 (K): HA 4.317 4.317 3.908 0.409 RESID 38 (K): C 176.011 176.011 176.628 -0.617 RESID 38 (K): CA 56.002 56.002 57.133 -1.131 RESID 38 (K): CB 33.440 33.440 31.861 1.579 RESID 38 (K): H 8.401 8.401 8.064 0.337 RESID 39 (I): N 123.440 123.440 124.549 -1.109 RESID 39 (I): HA 4.209 4.209 4.048 0.161 RESID 39 (I): C 176.063 176.063 177.226 -1.163 RESID 39 (I): CA 60.170 60.170 59.990 0.180 RESID 39 (I): CB 37.911 37.911 37.639 0.272 RESID 39 (I): H 8.314 8.314 8.457 -0.143 RESID 40 (E): N 126.731 126.731 122.521 4.210 RESID 40 (E): HA 4.370 4.370 4.017 0.353 RESID 40 (E): C 176.397 176.397 176.323 0.074 RESID 40 (E): CA 56.399 56.399 57.807 -1.408 RESID 40 (E): CB 31.460 31.460 29.523 1.938 RESID 40 (E): H 9.424 9.424 8.315 1.109 RESID 41 (F): N 119.386 119.386 117.299 2.087 RESID 41 (F): HA 4.724 4.724 4.595 0.129 RESID 41 (F): C 173.027 173.027 177.868 -4.841 RESID 41 (F): CA 57.370 57.370 57.059 0.311 RESID 41 (F): CB 39.458 39.458 39.280 0.178 RESID 41 (F): H 8.032 8.032 7.245 0.787 RESID 42 (S): N 114.993 114.993 115.775 -0.782 RESID 42 (S): HA 4.608 4.608 4.373 0.235 RESID 42 (S): C 174.066 174.066 174.777 -0.711 RESID 42 (S): CA 58.585 58.585 60.540 -1.955 RESID 42 (S): CB 64.154 64.154 63.489 0.665 RESID 42 (S): H 8.968 8.968 8.906 0.062 RESID 43 (K): N 121.540 121.540 120.096 1.444 RESID 43 (K): HA 5.561 5.561 4.847 0.714 RESID 43 (K): C 174.981 174.981 175.539 -0.558 RESID 43 (K): CA 55.952 55.952 55.511 0.441 RESID 43 (K): CB 34.829 34.829 34.421 0.408 RESID 43 (K): H 8.154 8.154 7.547 0.607 RESID 44 (F): N 120.529 120.529 115.696 4.833 RESID 44 (F): HA 5.003 5.003 5.046 -0.043 RESID 44 (F): C 171.621 171.621 173.467 -1.846 RESID 44 (F): CA 56.626 56.626 56.043 0.583 RESID 44 (F): CB 41.101 41.101 41.504 -0.403 RESID 44 (F): H 8.627 8.627 8.611 0.016 RESID 45 (T): N 115.105 115.105 116.408 -1.303 RESID 45 (T): HA 5.436 5.436 5.320 0.116 RESID 45 (T): C 173.915 173.915 173.957 -0.042 RESID 45 (T): CA 60.837 60.837 61.470 -0.633 RESID 45 (T): CB 71.049 71.049 71.169 -0.120 RESID 45 (T): H 8.543 8.543 8.635 -0.092 RESID 46 (V): N 119.111 119.111 118.354 0.757 RESID 46 (V): HA 4.863 4.863 4.699 0.164 RESID 46 (V): C 174.146 174.146 174.555 -0.409 RESID 46 (V): CA 58.535 58.535 58.637 -0.102 RESID 46 (V): CB 35.375 35.375 35.032 0.343 RESID 46 (V): H 9.026 9.026 8.499 0.527 RESID 47 (K): N 122.674 122.674 121.265 1.409 RESID 47 (K): HA 4.841 4.841 4.246 0.595 RESID 47 (K): C 176.640 176.640 176.441 0.199 RESID 47 (K): CA 56.289 56.289 57.376 -1.087 RESID 47 (K): CB 32.381 32.381 32.917 -0.536 RESID 47 (K): H 8.704 8.704 8.561 0.143 RESID 48 (I): N 120.567 120.567 119.250 1.317 RESID 48 (I): HA 5.294 5.294 4.659 0.635 RESID 48 (I): C 173.674 173.674 173.694 -0.020 RESID 48 (I): CA 59.008 59.008 60.581 -1.573 RESID 48 (I): CB 43.394 43.394 42.044 1.350 RESID 48 (I): H 8.766 8.766 8.088 0.678 RESID 49 (K): N 127.284 127.284 126.396 0.888 RESID 49 (K): HA 5.196 5.196 5.230 -0.034 RESID 49 (K): C 175.526 175.526 174.921 0.605 RESID 49 (K): CA 55.400 55.400 54.295 1.105 RESID 49 (K): CB 37.556 37.556 36.679 0.876 RESID 49 (K): H 9.294 9.294 9.036 0.258 RESID 50 (N): N 117.843 117.843 118.426 -0.583 RESID 50 (N): HA 5.855 5.855 5.509 0.346 RESID 50 (N): C 173.939 173.939 174.285 -0.346 RESID 50 (N): CA 51.276 51.276 51.977 -0.702 RESID 50 (N): CB 42.636 42.636 42.580 0.056 RESID 50 (N): H 9.292 9.292 9.333 -0.041 RESID 51 (K): N 120.763 120.763 121.124 -0.361 RESID 51 (K): HA 4.360 4.360 4.018 0.342 RESID 51 (K): C 176.971 176.971 176.176 0.795 RESID 51 (K): CA 55.522 55.522 56.369 -0.847 RESID 51 (K): CB 33.837 33.837 32.680 1.157 RESID 51 (K): H 7.272 7.272 8.076 -0.804 RESID 52 (D): N 124.813 124.813 126.294 -1.481 RESID 52 (D): HA 4.494 4.494 4.466 0.028 RESID 52 (D): C 178.348 178.348 178.044 0.304 RESID 52 (D): CA 52.399 52.399 54.915 -2.516 RESID 52 (D): CB 41.332 41.332 42.331 -0.999 RESID 52 (D): H 8.619 8.619 8.579 0.040 RESID 53 (K): N 117.379 117.379 119.116 -1.737 RESID 53 (K): HA 4.006 4.006 4.050 -0.044 RESID 53 (K): C 177.515 177.515 176.636 0.879 RESID 53 (K): CA 58.901 58.901 58.315 0.586 RESID 53 (K): CB 31.852 31.852 32.476 -0.624 RESID 53 (K): H 8.288 8.288 8.474 -0.186 RESID 54 (S): N 115.138 115.138 112.528 2.610 RESID 54 (S): HA 4.451 4.451 4.548 -0.097 RESID 54 (S): C 173.965 173.965 174.695 -0.730 RESID 54 (S): CA 58.442 58.442 57.693 0.749 RESID 54 (S): CB 63.953 63.953 63.950 0.003 RESID 54 (S): H 8.060 8.060 7.681 0.379 RESID 55 (G): N 108.958 108.958 110.207 -1.249 RESID 55 (G): C 173.128 173.128 172.978 0.150 RESID 55 (G): CA 45.019 45.019 45.317 -0.298 RESID 55 (G): H 7.965 7.965 7.906 0.059 RESID 56 (N): N 119.113 119.113 118.808 0.305 RESID 56 (N): HA 4.671 4.671 4.657 0.014 RESID 56 (N): C 175.110 175.110 174.687 0.423 RESID 56 (N): CA 51.917 51.917 51.744 0.173 RESID 56 (N): CB 39.826 39.826 39.027 0.799 RESID 56 (N): H 8.140 8.140 7.631 0.509 RESID 57 (W): N 123.338 123.338 125.068 -1.730 RESID 57 (W): HA 4.710 4.710 4.780 -0.070 RESID 57 (W): C 176.939 176.939 176.954 -0.015 RESID 57 (W): CA 57.354 57.354 57.406 -0.051 RESID 57 (W): CB 30.127 30.127 29.883 0.244 RESID 57 (W): H 8.585 8.585 8.518 0.067 RESID 58 (T): N 119.326 119.326 119.571 -0.245 RESID 58 (T): HA 4.672 4.672 4.667 0.005 RESID 58 (T): C 172.866 172.866 173.373 -0.507 RESID 58 (T): CA 60.382 60.382 60.500 -0.118 RESID 58 (T): CB 71.617 71.617 71.267 0.350 RESID 58 (T): H 9.531 9.531 9.138 0.393 RESID 59 (D): N 124.683 124.683 128.328 -3.645 RESID 59 (D): HA 4.471 4.471 4.479 -0.008 RESID 59 (D): C 175.085 175.085 175.457 -0.372 RESID 59 (D): CA 57.143 57.143 56.413 0.730 RESID 59 (D): CB 40.513 40.513 41.218 -0.705 RESID 59 (D): H 8.569 8.569 8.809 -0.240 RESID 60 (L): N 125.831 125.831 126.126 -0.295 RESID 60 (L): HA 4.624 4.624 4.382 0.242 RESID 60 (L): C 175.696 175.696 175.704 -0.008 RESID 60 (L): CA 55.849 55.849 54.749 1.100 RESID 60 (L): CB 43.167 43.167 44.021 -0.854 RESID 60 (L): H 8.686 8.686 8.394 0.292 RESID 61 (G): N 103.452 103.452 104.644 -1.192 RESID 61 (G): C 171.024 171.024 172.077 -1.053 RESID 61 (G): CA 46.548 46.548 45.328 1.220 RESID 61 (G): H 7.371 7.371 7.640 -0.269 RESID 62 (D): N 123.647 123.647 120.155 3.492 RESID 62 (D): HA 5.339 5.339 5.324 0.015 RESID 62 (D): C 173.343 173.343 173.764 -0.421 RESID 62 (D): CA 53.103 53.103 53.677 -0.574 RESID 62 (D): CB 44.155 44.155 45.755 -1.600 RESID 62 (D): H 8.531 8.531 7.930 0.601 RESID 63 (L): N 125.040 125.040 123.652 1.388 RESID 63 (L): HA 5.013 5.013 4.725 0.288 RESID 63 (L): C 174.579 174.579 175.227 -0.648 RESID 63 (L): CA 52.944 52.944 53.834 -0.890 RESID 63 (L): CB 44.403 44.403 44.586 -0.183 RESID 63 (L): H 9.674 9.674 8.964 0.710 RESID 64 (V): N 128.001 128.001 128.951 -0.950 RESID 64 (V): HA 4.429 4.429 4.222 0.207 RESID 64 (V): C 175.506 175.506 175.318 0.188 RESID 64 (V): CA 60.930 60.930 61.993 -1.063 RESID 64 (V): CB 32.657 32.657 30.308 2.349 RESID 64 (V): H 9.380 9.380 9.132 0.248 RESID 65 (V): N 130.035 130.035 129.367 0.668 RESID 65 (V): HA 3.971 3.971 3.860 0.111 RESID 65 (V): C 173.633 173.633 174.789 -1.156 RESID 65 (V): CA 61.631 61.631 61.505 0.126 RESID 65 (V): CB 31.282 31.282 29.493 1.789 RESID 65 (V): H 8.912 8.912 8.697 0.215 RESID 66 (R): N 124.079 124.079 128.942 -4.863 RESID 66 (R): HA 5.049 5.049 4.352 0.697 RESID 66 (R): C 174.282 174.282 174.377 -0.095 RESID 66 (R): CA 54.517 54.517 55.242 -0.725 RESID 66 (R): CB 34.148 34.148 31.432 2.716 RESID 66 (R): H 8.679 8.679 9.055 -0.376 RESID 67 (K): N 125.614 125.614 127.336 -1.722 RESID 67 (K): HA 4.449 4.449 4.337 0.112 RESID 67 (K): C 175.724 175.724 175.722 0.002 RESID 67 (K): CA 55.211 55.211 55.635 -0.424 RESID 67 (K): CB 31.952 31.952 32.118 -0.166 RESID 67 (K): H 8.728 8.728 8.309 0.419 RESID 68 (E): N 129.498 129.498 125.101 4.397 RESID 68 (E): HA 4.644 4.644 4.365 0.279 RESID 68 (E): C 175.458 175.458 177.505 -2.047 RESID 68 (E): CA 54.342 54.342 55.135 -0.793 RESID 68 (E): CB 31.929 31.929 30.558 1.371 RESID 68 (E): H 8.108 8.108 7.856 0.252 RESID 69 (E): N 120.256 120.256 118.246 2.010 RESID 69 (E): HA 3.861 3.861 4.146 -0.285 RESID 69 (E): C 177.059 177.059 175.978 1.081 RESID 69 (E): CA 59.739 59.739 57.889 1.850 RESID 69 (E): CB 29.169 29.169 29.875 -0.706 RESID 69 (E): H 8.739 8.739 8.705 0.034 RESID 70 (N): N 113.475 113.475 116.317 -2.842 RESID 70 (N): HA 4.857 4.857 4.911 -0.054 RESID 70 (N): C 174.568 174.568 174.673 -0.105 RESID 70 (N): CA 51.934 51.934 52.130 -0.196 RESID 70 (N): CB 39.441 39.441 38.566 0.875 RESID 70 (N): H 7.939 7.939 7.699 0.240 RESID 71 (G): N 109.686 109.686 110.156 -0.470 RESID 71 (G): C 173.129 173.129 172.430 0.699 RESID 71 (G): CA 44.846 44.846 44.657 0.189 RESID 71 (G): H 8.828 8.828 9.034 -0.206 RESID 72 (I): N 121.127 121.127 120.625 0.502 RESID 72 (I): HA 4.843 4.843 4.594 0.249 RESID 72 (I): C 173.362 173.362 173.915 -0.553 RESID 72 (I): CA 59.636 59.636 60.309 -0.673 RESID 72 (I): CB 43.589 43.589 40.996 2.593 RESID 72 (I): H 8.128 8.128 7.864 0.264 RESID 73 (D): N 126.315 126.315 126.384 -0.069 RESID 73 (D): HA 5.167 5.167 5.100 0.067 RESID 73 (D): C 174.750 174.750 174.695 0.055 RESID 73 (D): CA 53.162 53.162 52.395 0.767 RESID 73 (D): CB 44.978 44.978 44.662 0.316 RESID 73 (D): H 8.772 8.772 8.944 -0.172 RESID 74 (T): N 113.015 113.015 116.390 -3.375 RESID 74 (T): HA 5.572 5.572 5.177 0.395 RESID 74 (T): C 173.614 173.614 173.759 -0.145 RESID 74 (T): CA 58.733 58.733 59.258 -0.525 RESID 74 (T): CB 71.012 71.012 71.147 -0.135 RESID 74 (T): H 8.347 8.347 8.716 -0.369 RESID 75 (G): N 112.492 112.492 109.756 2.736 RESID 75 (G): C 170.952 170.952 172.132 -1.180 RESID 75 (G): CA 44.249 44.249 44.593 -0.344 RESID 75 (G): H 9.259 9.259 8.419 0.840 RESID 76 (L): N 125.155 125.155 125.436 -0.281 RESID 76 (L): HA 4.938 4.938 4.684 0.254 RESID 76 (L): C 174.874 174.874 174.989 -0.115 RESID 76 (L): CA 53.275 53.275 54.492 -1.217 RESID 76 (L): CB 44.888 44.888 43.031 1.857 RESID 76 (L): H 8.686 8.686 8.567 0.119 RESID 77 (N): N 125.999 125.999 124.792 1.207 RESID 77 (N): HA 5.566 5.566 4.982 0.584 RESID 77 (N): C 174.084 174.084 173.912 0.172 RESID 77 (N): CA 51.687 51.687 52.251 -0.564 RESID 77 (N): CB 39.168 39.168 39.557 -0.389 RESID 77 (N): H 9.044 9.044 8.695 0.349 RESID 78 (A): N 127.701 127.701 124.223 3.478 RESID 78 (A): HA 4.802 4.802 4.751 0.051 RESID 78 (A): C 177.648 177.648 177.756 -0.108 RESID 78 (A): CA 51.309 51.309 50.755 0.554 RESID 78 (A): CB 20.880 20.880 20.539 0.341 RESID 78 (A): H 8.848 8.848 8.500 0.348 RESID 79 (G): N 114.006 114.006 107.242 6.764 RESID 79 (G): C 175.290 175.290 175.316 -0.026 RESID 79 (G): CA 47.274 47.274 46.072 1.202 RESID 79 (G): H 9.187 9.187 8.877 0.310 RESID 80 (G): N 109.673 109.673 112.971 -3.298 RESID 80 (G): C 173.590 173.590 173.792 -0.202 RESID 80 (G): CA 45.304 45.304 44.940 0.364 RESID 80 (G): H 8.809 8.809 8.106 0.703 RESID 81 (H): N 121.025 121.025 119.668 1.357 RESID 81 (H): HA 4.713 4.713 4.890 -0.177 RESID 81 (H): C 173.845 173.845 172.895 0.950 RESID 81 (H): CA 55.512 55.512 55.598 -0.086 RESID 81 (H): CB 33.293 33.293 32.425 0.868 RESID 81 (H): H 7.960 7.960 7.773 0.187 RESID 82 (S): N 121.145 121.145 120.761 0.384 RESID 82 (S): HA 5.548 5.548 5.575 -0.027 RESID 82 (S): C 173.236 173.236 172.483 0.753 RESID 82 (S): CA 56.764 56.764 57.106 -0.342 RESID 82 (S): CB 64.349 64.349 66.416 -2.067 RESID 82 (S): H 8.219 8.219 8.519 -0.300 RESID 83 (A): N 126.866 126.866 124.382 2.484 RESID 83 (A): HA 4.502 4.502 4.564 -0.062 RESID 83 (A): C 176.119 176.119 175.551 0.568 RESID 83 (A): CA 51.292 51.292 52.000 -0.708 RESID 83 (A): CB 22.519 22.519 21.556 0.963 RESID 83 (A): H 8.027 8.027 8.638 -0.611 RESID 84 (T): N 117.798 117.798 115.859 1.939 RESID 84 (T): HA 4.202 4.202 4.280 -0.078 RESID 84 (T): C 172.498 172.498 173.816 -1.318 RESID 84 (T): CA 64.824 64.824 64.090 0.734 RESID 84 (T): CB 68.822 68.822 68.399 0.423 RESID 84 (T): H 8.273 8.273 8.198 0.075 RESID 85 (F): N 131.757 131.757 125.517 6.240 RESID 85 (F): HA 4.807 4.807 4.639 0.168 RESID 85 (F): C 176.135 176.135 173.878 2.257 RESID 85 (F): CA 60.023 60.023 59.167 0.856 RESID 85 (F): CB 40.199 40.199 42.515 -2.316 RESID 85 (F): H 9.697 9.697 8.801 0.896 RESID 86 (F): N 111.641 111.641 111.563 0.078 RESID 86 (F): HA 5.132 5.132 4.835 0.297 RESID 86 (F): C 172.878 172.878 172.827 0.051 RESID 86 (F): CA 57.755 57.755 56.197 1.558 RESID 86 (F): CB 41.420 41.420 41.301 0.119 RESID 86 (F): H 7.519 7.519 7.773 -0.254 RESID 87 (S): N 115.945 115.945 115.665 0.280 RESID 87 (S): HA 5.531 5.531 5.233 0.298 RESID 87 (S): C 172.950 172.950 173.333 -0.383 RESID 87 (S): CA 57.232 57.232 57.700 -0.468 RESID 87 (S): CB 66.926 66.926 65.990 0.936 RESID 87 (S): H 9.398 9.398 9.313 0.085 RESID 88 (L): N 118.674 118.674 121.803 -3.129 RESID 88 (L): HA 5.056 5.056 4.976 0.080 RESID 88 (L): C 175.519 175.519 176.046 -0.527 RESID 88 (L): CA 54.930 54.930 52.764 2.166 RESID 88 (L): CB 44.255 44.255 43.946 0.309 RESID 88 (L): H 9.123 9.123 8.816 0.307 RESID 89 (E): N 121.094 121.094 119.660 1.434 RESID 89 (E): HA 4.434 4.434 4.271 0.163 RESID 89 (E): C 177.285 177.285 177.749 -0.464 RESID 89 (E): CA 56.055 56.055 55.966 0.089 RESID 89 (E): CB 31.781 31.781 30.717 1.064 RESID 89 (E): H 8.915 8.915 8.755 0.160 RESID 90 (E): N 121.440 121.440 121.943 -0.503 RESID 90 (E): HA 3.971 3.971 4.069 -0.098 RESID 90 (E): C 178.731 178.731 178.255 0.476 RESID 90 (E): CA 59.171 59.171 59.319 -0.148 RESID 90 (E): CB 29.604 29.604 29.314 0.290 RESID 90 (E): H 8.447 8.447 8.944 -0.497 RESID 91 (E): N 115.741 115.741 116.385 -0.644 RESID 91 (E): HA 4.169 4.169 4.193 -0.024 RESID 91 (E): C 176.817 176.817 176.913 -0.096 RESID 91 (E): CA 58.878 58.878 57.729 1.149 RESID 91 (E): CB 29.299 29.299 29.449 -0.150 RESID 91 (E): H 9.053 9.053 8.483 0.570 RESID 92 (V): N 117.758 117.758 117.122 0.636 RESID 92 (V): HA 4.324 4.324 4.283 0.041 RESID 92 (V): C 175.784 175.784 176.834 -1.050 RESID 92 (V): CA 61.604 61.604 62.285 -0.681 RESID 92 (V): CB 33.306 33.306 33.010 0.296 RESID 92 (V): H 7.785 7.785 7.924 -0.139 RESID 93 (V): N 121.965 121.965 119.964 2.001 RESID 93 (V): HA 3.305 3.305 3.864 -0.559 RESID 93 (V): C 176.584 176.584 176.413 0.171 RESID 93 (V): CA 67.814 67.814 66.188 1.626 RESID 93 (V): CB 31.254 31.254 30.816 0.438 RESID 93 (V): H 7.630 7.630 7.565 0.065 RESID 94 (N): N 116.840 116.840 115.203 1.637 RESID 94 (N): HA 4.395 4.395 4.587 -0.192 RESID 94 (N): C 178.056 178.056 176.074 1.982 RESID 94 (N): CA 56.808 56.808 54.032 2.776 RESID 94 (N): CB 37.422 37.422 38.794 -1.372 RESID 94 (N): H 8.662 8.662 8.546 0.116 RESID 95 (N): N 119.903 119.903 120.458 -0.555 RESID 95 (N): HA 4.573 4.573 4.503 0.070 RESID 95 (N): C 176.018 176.018 177.193 -1.175 RESID 95 (N): CA 56.115 56.115 55.659 0.456 RESID 95 (N): CB 39.008 39.008 38.168 0.840 RESID 95 (N): H 8.364 8.364 7.721 0.643 RESID 96 (F): N 120.574 120.574 121.153 -0.579 RESID 96 (F): HA 3.436 3.436 4.285 -0.849 RESID 96 (F): C 175.391 175.391 177.003 -1.612 RESID 96 (F): CA 61.168 61.168 61.527 -0.359 RESID 96 (F): CB 39.263 39.263 39.212 0.051 RESID 96 (F): H 8.781 8.781 8.823 -0.042 RESID 97 (V): N 116.641 116.641 118.408 -1.767 RESID 97 (V): HA 3.078 3.078 3.273 -0.195 RESID 97 (V): C 177.328 177.328 177.859 -0.531 RESID 97 (V): CA 66.882 66.882 66.303 0.579 RESID 97 (V): CB 31.674 31.674 31.228 0.446 RESID 97 (V): H 8.112 8.112 8.007 0.105 RESID 98 (K): N 118.744 118.744 119.361 -0.617 RESID 98 (K): HA 3.829 3.829 4.021 -0.192 RESID 98 (K): C 178.458 178.458 179.093 -0.635 RESID 98 (K): CA 59.464 59.464 59.676 -0.212 RESID 98 (K): CB 32.862 32.862 32.699 0.163 RESID 98 (K): H 7.205 7.205 7.458 -0.253 RESID 99 (V): N 117.524 117.524 115.552 1.972 RESID 99 (V): HA 3.542 3.542 4.042 -0.500 RESID 99 (V): C 179.869 179.869 177.413 2.456 RESID 99 (V): CA 65.258 65.258 65.041 0.217 RESID 99 (V): CB 30.946 30.946 30.987 -0.041 RESID 99 (V): H 8.801 8.801 7.800 1.001 RESID 100 (M): N 118.084 118.084 117.720 0.364 RESID 100 (M): HA 4.363 4.363 4.459 -0.096 RESID 100 (M): C 173.419 173.419 175.462 -2.043 RESID 100 (M): CA 54.871 54.871 56.423 -1.552 RESID 100 (M): CB 30.403 30.403 32.294 -1.891 RESID 100 (M): H 7.936 7.936 7.812 0.124 RESID 101 (T): N 98.633 98.633 108.400 -9.767 RESID 101 (T): HA 4.481 4.481 4.469 0.012 RESID 101 (T): C 175.633 175.633 175.127 0.506 RESID 101 (T): CA 61.276 61.276 62.950 -1.674 RESID 101 (T): CB 71.116 71.116 70.903 0.213 RESID 101 (T): H 6.872 6.872 7.582 -0.710 RESID 102 (E): N 116.446 116.446 120.683 -4.237 RESID 102 (E): HA 4.511 4.511 4.494 0.017 RESID 102 (E): C 177.524 177.524 175.925 1.599 RESID 102 (E): CA 56.440 56.440 55.656 0.784 RESID 102 (E): CB 32.670 32.670 32.715 -0.045 RESID 102 (E): H 8.012 8.012 8.454 -0.442 RESID 103 (G): N 110.008 110.008 107.834 2.174 RESID 103 (G): C 172.048 172.048 174.101 -2.053 RESID 103 (G): CA 43.366 43.366 44.808 -1.442 RESID 103 (G): H 7.662 7.662 7.256 0.406 RESID 104 (G): N 108.338 108.338 107.445 0.893 RESID 104 (G): C 171.098 171.098 171.465 -0.367 RESID 104 (G): CA 44.777 44.777 44.921 -0.144 RESID 104 (G): H 7.945 7.945 7.858 0.087 RESID 105 (S): N 115.693 115.693 114.999 0.694 RESID 105 (S): HA 5.830 5.830 5.428 0.402 RESID 105 (S): C 173.498 173.498 173.180 0.318 RESID 105 (S): CA 56.368 56.368 57.356 -0.988 RESID 105 (S): CB 66.417 66.417 64.444 1.973 RESID 105 (S): H 8.380 8.380 7.772 0.608 RESID 106 (F): N 118.465 118.465 123.604 -5.139 RESID 106 (F): HA 4.910 4.910 4.895 0.015 RESID 106 (F): C 171.435 171.435 174.992 -3.557 RESID 106 (F): CA 55.978 55.978 56.385 -0.407 RESID 106 (F): CB 41.362 41.362 43.112 -1.750 RESID 106 (F): H 8.668 8.668 8.307 0.361 RESID 107 (K): N 120.523 120.523 121.037 -0.514 RESID 107 (K): HA 4.305 4.305 4.844 -0.539 RESID 107 (K): C 176.182 176.182 176.797 -0.615 RESID 107 (K): CA 55.728 55.728 55.862 -0.134 RESID 107 (K): CB 33.773 33.773 33.576 0.197 RESID 107 (K): H 8.170 8.170 8.572 -0.402 RESID 108 (T): N 114.065 114.065 111.989 2.076 RESID 108 (T): HA 4.488 4.488 4.674 -0.186 RESID 108 (T): C 173.924 173.924 174.784 -0.860 RESID 108 (T): CA 60.806 60.806 60.121 0.685 RESID 108 (T): CB 70.606 70.606 72.550 -1.944 RESID 108 (T): H 7.717 7.717 8.433 -0.716 RESID 109 (S): N 117.669 117.669 118.816 -1.147 RESID 109 (S): HA 4.538 4.538 4.211 0.327 RESID 109 (S): C 176.265 176.265 174.160 2.105 RESID 109 (S): CA 59.684 59.684 61.608 -1.924 RESID 109 (S): CB 62.627 62.627 63.450 -0.823 RESID 109 (S): H 9.025 9.025 8.891 0.134 RESID 110 (L): N 122.502 122.502 116.052 6.450 RESID 110 (L): HA 4.663 4.663 4.929 -0.266 RESID 110 (L): C 174.426 174.426 174.530 -0.104 RESID 110 (L): CA 54.712 54.712 54.057 0.655 RESID 110 (L): CB 46.991 46.991 46.958 0.033 RESID 110 (L): H 7.206 7.206 8.224 -1.018 RESID 111 (Y): N 122.846 122.846 120.920 1.926 RESID 111 (Y): HA 4.512 4.512 4.992 -0.479 RESID 111 (Y): C 173.016 173.016 174.006 -0.990 RESID 111 (Y): CA 58.230 58.230 57.437 0.793 RESID 111 (Y): CB 41.621 41.621 41.051 0.570 RESID 111 (Y): H 8.464 8.464 8.260 0.204 RESID 112 (Y): N 124.215 124.215 128.232 -4.017 RESID 112 (Y): HA 4.479 4.479 4.506 -0.027 RESID 112 (Y): C 176.308 176.308 176.343 -0.035 RESID 112 (Y): CA 58.645 58.645 58.884 -0.239 RESID 112 (Y): CB 40.248 40.248 39.914 0.334 RESID 112 (Y): H 7.800 7.800 8.268 -0.468 RESID 113 (G): N 105.222 105.222 106.325 -1.103 RESID 113 (G): C 171.965 171.965 173.619 -1.654 RESID 113 (G): CA 45.855 45.855 44.612 1.242 RESID 113 (G): H 6.798 6.798 7.389 -0.591 RESID 114 (Y): N 121.683 121.683 121.830 -0.147 RESID 114 (Y): HA 4.847 4.847 4.497 0.350 RESID 114 (Y): C 175.281 175.281 177.624 -2.343 RESID 114 (Y): CA 55.035 55.035 58.638 -3.603 RESID 114 (Y): CB 40.789 40.789 39.987 0.802 RESID 114 (Y): H 8.778 8.778 8.514 0.264 RESID 115 (K): N 119.987 119.987 122.328 -2.341 RESID 115 (K): HA 3.708 3.708 3.839 -0.131 RESID 115 (K): C 175.405 175.405 177.410 -2.005 RESID 115 (K): CA 58.829 58.829 58.170 0.658 RESID 115 (K): CB 33.096 33.096 31.623 1.473 RESID 115 (K): H 5.401 5.401 7.680 -2.279 RESID 116 (E): N 117.051 117.051 117.500 -0.449 RESID 116 (E): HA 4.346 4.346 4.204 0.142 RESID 116 (E): C 176.393 176.393 176.430 -0.037 RESID 116 (E): CA 56.627 56.627 57.363 -0.736 RESID 116 (E): CB 29.883 29.883 29.928 -0.045 RESID 116 (E): H 7.583 7.583 8.056 -0.473 RESID 117 (E): N 120.060 120.060 118.998 1.062 RESID 117 (E): C 178.366 178.366 178.321 0.045 RESID 117 (E): CA 57.015 57.015 57.091 -0.076 RESID 117 (E): CB 32.376 32.376 30.352 2.024 RESID 117 (E): H 8.047 8.047 7.750 0.297 RESID 118 (Q): N 121.938 121.938 124.260 -2.322 RESID 118 (Q): HA 3.957 3.957 4.195 -0.238 RESID 118 (Q): C 177.462 177.462 177.322 0.140 RESID 118 (Q): CA 59.145 59.145 58.516 0.629 RESID 118 (Q): CB 28.005 28.005 28.752 -0.747 RESID 118 (Q): H 8.911 8.911 8.976 -0.065 RESID 119 (S): N 113.126 113.126 113.008 0.118 RESID 119 (S): HA 4.057 4.057 4.485 -0.428 RESID 119 (S): C 175.998 175.998 175.537 0.461 RESID 119 (S): CA 59.581 59.581 60.107 -0.526 RESID 119 (S): CB 64.139 64.139 63.747 0.392 RESID 119 (S): H 8.433 8.433 7.946 0.487 RESID 120 (V): N 123.203 123.203 123.571 -0.368 RESID 120 (V): HA 4.023 4.023 4.127 -0.104 RESID 120 (V): C 175.262 175.262 177.301 -2.039 RESID 120 (V): CA 65.339 65.339 64.846 0.493 RESID 120 (V): CB 32.011 32.011 31.384 0.627 RESID 120 (V): H 7.206 7.206 7.498 -0.292 RESID 121 (I): N 117.668 117.668 118.052 -0.384 RESID 121 (I): HA 4.016 4.016 3.929 0.087 RESID 121 (I): C 177.206 177.206 177.115 0.091 RESID 121 (I): CA 63.076 63.076 63.918 -0.842 RESID 121 (I): CB 37.180 37.180 38.253 -1.073 RESID 121 (I): H 7.088 7.088 8.460 -1.372 RESID 122 (N): N 114.907 114.907 113.022 1.885 RESID 122 (N): HA 4.958 4.958 4.838 0.120 RESID 122 (N): C 176.159 176.159 175.337 0.822 RESID 122 (N): CA 54.155 54.155 53.099 1.056 RESID 122 (N): CB 41.071 41.071 41.662 -0.591 RESID 122 (N): H 8.628 8.628 8.069 0.559 RESID 123 (G): N 110.203 110.203 109.429 0.774 RESID 123 (G): C 173.332 173.332 173.125 0.207 RESID 123 (G): CA 44.598 44.598 44.630 -0.032 RESID 123 (G): H 8.201 8.201 8.124 0.077 RESID 124 (I): N 117.657 117.657 122.151 -4.494 RESID 124 (I): HA 4.391 4.391 4.276 0.115 RESID 124 (I): C 175.895 175.895 175.569 0.326 RESID 124 (I): CA 59.987 59.987 60.206 -0.219 RESID 124 (I): CB 41.246 41.246 38.583 2.663 RESID 124 (I): H 8.697 8.697 8.047 0.650 RESID 125 (Q): N 125.464 125.464 127.206 -1.742 RESID 125 (Q): HA 4.716 4.716 4.431 0.285 RESID 125 (Q): C 176.524 176.524 176.227 0.297 RESID 125 (Q): CA 55.350 55.350 56.343 -0.993 RESID 125 (Q): CB 30.532 30.532 29.286 1.246 RESID 125 (Q): H 8.692 8.692 8.661 0.031 RESID 126 (N): N 116.781 116.781 115.520 1.261 RESID 126 (N): HA 4.782 4.782 4.372 0.410 RESID 126 (N): C 174.174 174.174 174.631 -0.457 RESID 126 (N): CA 54.159 54.159 54.382 -0.223 RESID 126 (N): CB 37.012 37.012 37.117 -0.105 RESID 126 (N): H 7.926 7.926 8.610 -0.684 RESID 127 (K): N 118.761 118.761 121.082 -2.321 RESID 127 (K): HA 4.025 4.025 4.142 -0.117 RESID 127 (K): C 176.391 176.391 176.077 0.314 RESID 127 (K): CA 56.058 56.058 56.386 -0.328 RESID 127 (K): CB 33.075 33.075 33.034 0.041 RESID 127 (K): H 7.157 7.157 7.560 -0.403 RESID 128 (E): N 132.000 132.000 126.528 5.472 RESID 128 (E): HA 4.391 4.391 4.219 0.172 RESID 128 (E): C 174.446 174.446 175.467 -1.021 RESID 128 (E): CA 56.031 56.031 56.684 -0.653 RESID 128 (E): CB 30.573 30.573 30.061 0.512 RESID 128 (E): H 8.981 8.981 8.612 0.369 RESID 129 (I): N 129.425 129.425 127.432 1.993 RESID 129 (I): HA 4.120 4.120 4.223 -0.103 RESID 129 (I): C 173.679 173.679 174.426 -0.747 RESID 129 (I): CA 58.593 58.593 58.651 -0.058 RESID 129 (I): CB 36.372 36.372 38.942 -2.570 RESID 129 (I): H 8.605 8.605 8.485 0.120 RESID 130 (I): N 126.991 126.991 129.011 -2.020 RESID 130 (I): HA 4.685 4.685 4.527 0.158 RESID 130 (I): C 176.952 176.952 175.916 1.036 RESID 130 (I): CA 59.918 59.918 60.166 -0.248 RESID 130 (I): CB 39.603 39.603 38.074 1.529 RESID 130 (I): H 8.333 8.333 8.527 -0.194 RESID 131 (T): N 118.698 118.698 119.947 -1.249 RESID 131 (T): HA 5.903 5.903 5.334 0.569 RESID 131 (T): C 174.733 174.733 174.819 -0.086 RESID 131 (T): CA 58.391 58.391 60.209 -1.818 RESID 131 (T): CB 71.169 71.169 70.287 0.882 RESID 131 (T): H 9.556 9.556 8.795 0.761 RESID 132 (K): N 119.340 119.340 120.741 -1.401 RESID 132 (K): HA 4.711 4.711 4.722 -0.011 RESID 132 (K): C 174.454 174.454 174.459 -0.005 RESID 132 (K): CA 54.841 54.841 55.194 -0.353 RESID 132 (K): CB 36.059 36.059 35.655 0.404 RESID 132 (K): H 8.986 8.986 8.817 0.169 RESID 133 (I): N 122.404 122.404 124.640 -2.236 RESID 133 (I): HA 5.053 5.053 4.749 0.304 RESID 133 (I): C 176.527 176.527 176.272 0.255 RESID 133 (I): CA 61.252 61.252 61.352 -0.101 RESID 133 (I): CB 38.328 38.328 38.566 -0.239 RESID 133 (I): H 8.560 8.560 8.670 -0.110 RESID 134 (E): N 128.438 128.438 128.089 0.349 RESID 134 (E): HA 4.727 4.727 4.657 0.070 RESID 134 (E): C 174.467 174.467 175.168 -0.701 RESID 134 (E): CA 54.922 54.922 55.009 -0.087 RESID 134 (E): CB 34.668 34.668 33.603 1.065 RESID 134 (E): H 9.412 9.412 8.808 0.604 RESID 135 (K): N 123.027 123.027 126.316 -3.289 RESID 135 (K): HA 4.957 4.957 4.601 0.356 RESID 135 (K): C 176.433 176.433 176.444 -0.011 RESID 135 (K): CA 55.789 55.789 56.996 -1.207 RESID 135 (K): CB 33.535 33.535 32.758 0.777 RESID 135 (K): H 8.790 8.790 8.727 0.063 RESID 136 (I): N 125.979 125.979 127.883 -1.904 RESID 136 (I): HA 4.059 4.059 4.288 -0.229 RESID 136 (I): C 175.979 175.979 175.638 0.341 RESID 136 (I): CA 61.403 61.403 60.727 0.676 RESID 136 (I): CB 39.308 39.308 37.655 1.653 RESID 136 (I): H 9.023 9.023 8.989 0.034 RESID 137 (D): N 128.442 128.442 128.137 0.305 RESID 137 (D): HA 4.285 4.285 4.360 -0.075 RESID 137 (D): C 176.425 176.425 176.469 -0.044 RESID 137 (D): CA 55.459 55.459 55.508 -0.049 RESID 137 (D): CB 39.833 39.833 40.070 -0.237 RESID 137 (D): H 9.394 9.394 9.324 0.070 RESID 138 (G): N 102.670 102.670 103.718 -1.048 RESID 138 (G): C 173.883 173.883 174.444 -0.561 RESID 138 (G): CA 45.635 45.635 44.943 0.692 RESID 138 (G): H 8.532 8.532 8.062 0.470 RESID 139 (T): N 118.157 118.157 120.925 -2.768 RESID 139 (T): HA 4.536 4.536 4.464 0.072 RESID 139 (T): C 172.950 172.950 173.851 -0.901 RESID 139 (T): CA 61.600 61.600 63.297 -1.697 RESID 139 (T): CB 71.414 71.414 69.151 2.263 RESID 139 (T): H 7.813 7.813 7.786 0.027 RESID 140 (E): N 123.684 123.684 128.640 -4.956 RESID 140 (E): HA 4.419 4.419 4.243 0.176 RESID 140 (E): C 175.667 175.667 175.342 0.325 RESID 140 (E): CA 57.859 57.859 56.883 0.976 RESID 140 (E): CB 31.315 31.315 29.363 1.952 RESID 140 (E): H 8.806 8.806 9.068 -0.262 RESID 141 (Y): N 123.889 123.889 123.979 -0.090 RESID 141 (Y): HA 4.773 4.773 5.202 -0.429 RESID 141 (Y): C 174.941 174.941 175.565 -0.624 RESID 141 (Y): CA 57.473 57.473 57.537 -0.064 RESID 141 (Y): CB 41.317 41.317 41.927 -0.610 RESID 141 (Y): H 9.458 9.458 8.912 0.546 RESID 142 (I): N 122.580 122.580 120.776 1.804 RESID 142 (I): HA 4.879 4.879 5.174 -0.295 RESID 142 (I): C 175.246 175.246 174.396 0.850 RESID 142 (I): CA 57.969 57.969 58.861 -0.892 RESID 142 (I): CB 37.954 37.954 42.301 -4.347 RESID 142 (I): H 9.181 9.181 9.043 0.138 RESID 143 (T): N 118.894 118.894 120.681 -1.787 RESID 143 (T): HA 5.959 5.959 5.157 0.802 RESID 143 (T): C 174.140 174.140 173.261 0.879 RESID 143 (T): CA 58.448 58.448 59.276 -0.828 RESID 143 (T): CB 71.840 71.840 71.948 -0.108 RESID 143 (T): H 9.312 9.312 9.022 0.290 RESID 144 (F): N 113.633 113.633 116.491 -2.858 RESID 144 (F): HA 5.289 5.289 5.460 -0.171 RESID 144 (F): C 173.728 173.728 174.563 -0.835 RESID 144 (F): CA 56.725 56.725 55.931 0.794 RESID 144 (F): CB 41.335 41.335 41.729 -0.394 RESID 144 (F): H 8.548 8.548 7.535 1.013 RESID 145 (S): N 114.684 114.684 117.908 -3.224 RESID 145 (S): HA 5.515 5.515 4.577 0.938 RESID 145 (S): C 174.934 174.934 175.100 -0.166 RESID 145 (S): CA 57.356 57.356 57.959 -0.603 RESID 145 (S): CB 65.118 65.118 63.479 1.639 RESID 145 (S): H 8.425 8.425 8.340 0.085 RESID 146 (G): N 111.303 111.303 112.782 -1.479 RESID 146 (G): C 173.182 173.182 173.723 -0.541 RESID 146 (G): CA 43.956 43.956 43.798 0.158 RESID 146 (G): H 9.069 9.069 8.931 0.138 RESID 147 (D): N 127.236 127.236 118.414 8.822 RESID 147 (D): HA 4.932 4.932 4.700 0.232 RESID 147 (D): C 175.280 175.280 175.848 -0.568 RESID 147 (D): CA 52.141 52.141 53.172 -1.031 RESID 147 (D): CB 45.216 45.216 42.859 2.357 RESID 147 (D): H 10.227 10.227 9.033 1.194 RESID 148 (K): N 118.854 118.854 123.133 -4.279 RESID 148 (K): HA 4.443 4.443 4.594 -0.151 RESID 148 (K): C 176.246 176.246 176.698 -0.452 RESID 148 (K): CA 56.733 56.733 56.125 0.608 RESID 148 (K): CB 33.737 33.737 32.236 1.502 RESID 148 (K): H 8.313 8.313 8.409 -0.096 RESID 149 (I): N 122.932 122.932 122.230 0.702 RESID 149 (I): HA 4.291 4.291 4.184 0.107 RESID 149 (I): C 177.632 177.632 175.046 2.586 RESID 149 (I): CA 59.410 59.410 60.354 -0.944 RESID 149 (I): CB 37.690 37.690 38.799 -1.109 RESID 149 (I): H 8.252 8.252 7.886 0.366 RESID 150 (K): N 128.757 128.757 121.703 7.054 RESID 150 (K): HA 3.986 3.986 4.264 -0.278 RESID 150 (K): C 176.862 176.862 177.852 -0.990 RESID 150 (K): CA 58.351 58.351 57.391 0.960 RESID 150 (K): CB 32.996 32.996 33.107 -0.111 RESID 150 (K): H 8.880 8.880 8.743 0.137 RESID 151 (N): N 117.661 117.661 118.092 -0.431 RESID 151 (N): HA 4.463 4.463 4.592 -0.129 RESID 151 (N): C 174.654 174.654 175.277 -0.623 RESID 151 (N): CA 54.591 54.591 54.649 -0.058 RESID 151 (N): CB 37.578 37.578 38.342 -0.764 RESID 151 (N): H 9.036 9.036 8.625 0.411 RESID 152 (S): N 112.891 112.891 111.077 1.814 RESID 152 (S): HA 4.697 4.697 4.548 0.148 RESID 152 (S): C 175.168 175.168 174.629 0.539 RESID 152 (S): CA 57.309 57.309 58.292 -0.983 RESID 152 (S): CB 64.910 64.910 63.827 1.083 RESID 152 (S): H 7.879 7.879 8.059 -0.180 RESID 153 (G): N 112.014 112.014 109.377 2.637 RESID 153 (G): C 174.526 174.526 173.803 0.723 RESID 153 (G): CA 46.764 46.764 45.087 1.677 RESID 153 (G): H 8.666 8.666 8.314 0.352 RESID 154 (D): N 120.149 120.149 122.518 -2.369 RESID 154 (D): HA 4.523 4.523 4.890 -0.367 RESID 154 (D): C 175.522 175.522 175.700 -0.178 RESID 154 (D): CA 54.241 54.241 53.542 0.699 RESID 154 (D): CB 40.872 40.872 41.976 -1.104 RESID 154 (D): H 8.466 8.466 8.550 -0.084 RESID 155 (K): N 120.808 120.808 120.096 0.712 RESID 155 (K): HA 4.328 4.328 4.473 -0.145 RESID 155 (K): C 175.608 175.608 174.992 0.616 RESID 155 (K): CA 56.149 56.149 54.858 1.292 RESID 155 (K): CB 33.722 33.722 33.545 0.177 RESID 155 (K): H 7.734 7.734 8.205 -0.471 RESID 156 (V): N 116.562 116.562 115.367 1.195 RESID 156 (V): HA 4.750 4.750 4.712 0.038 RESID 156 (V): C 175.889 175.889 175.802 0.087 RESID 156 (V): CA 59.173 59.173 59.141 0.032 RESID 156 (V): CB 34.912 34.912 33.251 1.661 RESID 156 (V): H 7.950 7.950 8.102 -0.152 RESID 157 (A): N 125.977 125.977 128.200 -2.223 RESID 157 (A): HA 4.167 4.167 4.102 0.065 RESID 157 (A): C 176.522 176.522 176.206 0.316 RESID 157 (A): CA 52.288 52.288 52.277 0.011 RESID 157 (A): CB 20.406 20.406 19.275 1.131 RESID 157 (A): H 7.906 7.906 8.583 -0.677 RESID 158 (E): N 120.197 120.197 123.946 -3.749 RESID 158 (E): HA 4.903 4.903 5.119 -0.216 RESID 158 (E): C 173.637 173.637 175.400 -1.763 RESID 158 (E): CA 56.047 56.047 54.490 1.557 RESID 158 (E): CB 35.003 35.003 33.746 1.257 RESID 158 (E): H 7.937 7.937 8.286 -0.349 RESID 159 (Y): N 118.334 118.334 121.076 -2.742 RESID 159 (Y): HA 5.565 5.565 5.239 0.326 RESID 159 (Y): C 174.450 174.450 173.976 0.474 RESID 159 (Y): CA 57.720 57.720 56.580 1.140 RESID 159 (Y): CB 43.959 43.959 43.366 0.593 RESID 159 (Y): H 8.459 8.459 7.807 0.652 RESID 160 (A): N 118.556 118.556 121.053 -2.497 RESID 160 (A): HA 5.504 5.504 5.316 0.188 RESID 160 (A): C 176.345 176.345 175.278 1.067 RESID 160 (A): CA 50.694 50.694 50.452 0.242 RESID 160 (A): CB 22.957 22.957 22.009 0.948 RESID 160 (A): H 8.280 8.280 8.868 -0.588 RESID 161 (I): N 120.632 120.632 121.979 -1.347 RESID 161 (I): HA 4.499 4.499 4.660 -0.161 RESID 161 (I): C 174.583 174.583 175.441 -0.858 RESID 161 (I): CA 60.379 60.379 59.830 0.549 RESID 161 (I): CB 43.741 43.741 42.413 1.328 RESID 161 (I): H 9.219 9.219 8.920 0.299 RESID 162 (S): N 124.538 124.538 122.715 1.823 RESID 162 (S): HA 3.306 3.306 3.736 -0.430 RESID 162 (S): C 175.098 175.098 175.620 -0.522 RESID 162 (S): CA 59.065 59.065 58.390 0.675 RESID 162 (S): CB 62.811 62.811 62.219 0.592 RESID 162 (S): H 9.562 9.562 8.911 0.651 RESID 163 (L): N 130.239 130.239 128.479 1.760 RESID 163 (L): HA 4.091 4.091 4.006 0.085 RESID 163 (L): C 178.459 178.459 177.943 0.516 RESID 163 (L): CA 57.766 57.766 57.829 -0.063 RESID 163 (L): CB 42.654 42.654 41.980 0.674 RESID 163 (L): H 8.248 8.248 8.014 0.234 RESID 164 (E): N 118.517 118.517 117.679 0.838 RESID 164 (E): HA 3.839 3.839 3.859 -0.020 RESID 164 (E): C 179.254 179.254 178.499 0.755 RESID 164 (E): CA 59.285 59.285 59.391 -0.106 RESID 164 (E): CB 29.291 29.291 29.257 0.034 RESID 164 (E): H 8.652 8.652 7.827 0.825 RESID 165 (E): N 117.450 117.450 118.107 -0.657 RESID 165 (E): HA 3.904 3.904 4.170 -0.266 RESID 165 (E): C 179.324 179.324 178.817 0.507 RESID 165 (E): CA 59.294 59.294 57.548 1.746 RESID 165 (E): CB 30.232 30.232 30.087 0.145 RESID 165 (E): H 7.339 7.339 7.674 -0.335 RESID 166 (L): N 120.525 120.525 121.471 -0.946 RESID 166 (L): HA 3.781 3.781 3.954 -0.173 RESID 166 (L): C 178.581 178.581 178.961 -0.380 RESID 166 (L): CA 58.558 58.558 58.252 0.306 RESID 166 (L): CB 41.547 41.547 41.866 -0.319 RESID 166 (L): H 7.582 7.582 8.364 -0.782 RESID 167 (K): N 118.242 118.242 118.398 -0.156 RESID 167 (K): HA 3.701 3.701 3.773 -0.072 RESID 167 (K): C 178.673 178.673 178.407 0.266 RESID 167 (K): CA 60.131 60.131 59.948 0.183 RESID 167 (K): CB 32.475 32.475 32.179 0.296 RESID 167 (K): H 8.759 8.759 7.939 0.820 RESID 168 (K): N 115.185 115.185 116.167 -0.982 RESID 168 (K): HA 3.900 3.900 3.998 -0.098 RESID 168 (K): C 176.750 176.750 177.704 -0.954 RESID 168 (K): CA 58.332 58.332 58.635 -0.303 RESID 168 (K): CB 32.509 32.509 32.074 0.435 RESID 168 (K): H 7.492 7.492 7.749 -0.257 RESID 169 (N): N 113.491 113.491 115.152 -1.661 RESID 169 (N): HA 4.272 4.272 4.486 -0.214 RESID 169 (N): C 174.680 174.680 175.879 -1.199 RESID 169 (N): CA 54.678 54.678 53.525 1.153 RESID 169 (N): CB 40.335 40.335 39.563 0.772 RESID 169 (N): H 6.740 6.740 7.778 -1.038 RESID 170 (L): N 119.584 119.584 120.669 -1.085 RESID 170 (L): HA 4.107 4.107 4.345 -0.238 RESID 170 (L): C 173.992 173.992 176.456 -2.464 RESID 170 (L): CA 54.219 54.219 55.410 -1.191 RESID 170 (L): CB 41.488 41.488 42.599 -1.111 RESID 170 (L): H 7.686 7.686 7.322 0.364 N HA C CA CB H RESID 23 (H): 2.708 -1.244 0.461 1.876 -1.227 -0.629 RESID 24 (T): 2.813 -0.432 1.203 -0.062 0.331 -0.207 RESID 25 (S): -0.232 -0.472 0.901 0.245 -0.629 -0.191 RESID 26 (Y): -1.522 -0.167 0.567 0.597 -0.004 -0.682 RESID 27 (D): -6.084 -0.095 0.737 -0.670 1.284 -0.535 RESID 28 (E): 0.779 -0.208 2.067 1.916 -1.683 0.526 RESID 29 (Q): -1.850 0.075 1.523 -0.336 0.234 -0.139 RESID 30 (S): -2.265 -0.305 1.507 0.859 -2.375 0.033 RESID 31 (S): 1.164 -0.149 -0.612 0.751 -0.147 -0.067 RESID 32 (G): 0.245 ----- 0.428 0.579 ----- -0.223 RESID 33 (E): -0.074 0.349 0.832 -0.200 1.018 -0.396 RESID 34 (S): 1.450 -0.062 0.981 0.108 1.264 0.068 RESID 35 (K): 1.045 -0.342 0.918 0.747 -1.007 0.628 RESID 36 (V): 5.661 -0.444 1.311 0.767 1.461 -0.345 RESID 37 (K): 7.562 -0.385 0.617 1.735 -3.516 0.866 RESID 38 (K): 3.563 0.409 -0.617 -1.131 1.579 0.337 RESID 39 (I): -1.109 0.161 -1.163 0.180 0.272 -0.143 RESID 40 (E): 4.210 0.353 0.074 -1.408 1.938 1.109 RESID 41 (F): 2.087 0.129 -4.841 0.311 0.178 0.787 RESID 42 (S): -0.782 0.235 -0.711 -1.955 0.665 0.062 RESID 43 (K): 1.444 0.714 -0.558 0.441 0.408 0.607 RESID 44 (F): 4.833 -0.043 -1.846 0.583 -0.403 0.016 RESID 45 (T): -1.303 0.116 -0.042 -0.633 -0.120 -0.092 RESID 46 (V): 0.757 0.164 -0.409 -0.102 0.343 0.527 RESID 47 (K): 1.409 0.595 0.199 -1.087 -0.536 0.143 RESID 48 (I): 1.317 0.635 -0.020 -1.573 1.350 0.678 RESID 49 (K): 0.888 -0.034 0.605 1.105 0.876 0.258 RESID 50 (N): -0.583 0.346 -0.346 -0.702 0.056 -0.041 RESID 51 (K): -0.361 0.342 0.795 -0.847 1.157 -0.804 RESID 52 (D): -1.481 0.028 0.304 -2.516 -0.999 0.040 RESID 53 (K): -1.737 -0.044 0.879 0.586 -0.624 -0.186 RESID 54 (S): 2.610 -0.097 -0.730 0.749 0.003 0.379 RESID 55 (G): -1.249 ----- 0.150 -0.298 ----- 0.059 RESID 56 (N): 0.305 0.014 0.423 0.173 0.799 0.509 RESID 57 (W): -1.730 -0.070 -0.015 -0.051 0.244 0.067 RESID 58 (T): -0.245 0.005 -0.507 -0.118 0.350 0.393 RESID 59 (D): -3.645 -0.008 -0.372 0.730 -0.705 -0.240 RESID 60 (L): -0.295 0.242 -0.008 1.100 -0.854 0.292 RESID 61 (G): -1.192 ----- -1.053 1.220 ----- -0.269 RESID 62 (D): 3.492 0.015 -0.421 -0.574 -1.600 0.601 RESID 63 (L): 1.388 0.288 -0.648 -0.890 -0.183 0.710 RESID 64 (V): -0.950 0.207 0.188 -1.063 2.349 0.248 RESID 65 (V): 0.668 0.111 -1.156 0.126 1.789 0.215 RESID 66 (R): -4.863 0.697 -0.095 -0.725 2.716 -0.376 RESID 67 (K): -1.722 0.112 0.002 -0.424 -0.166 0.419 RESID 68 (E): 4.397 0.279 -2.047 -0.793 1.371 0.252 RESID 69 (E): 2.010 -0.285 1.081 1.850 -0.706 0.034 RESID 70 (N): -2.842 -0.054 -0.105 -0.196 0.875 0.240 RESID 71 (G): -0.470 ----- 0.699 0.189 ----- -0.206 RESID 72 (I): 0.502 0.249 -0.553 -0.673 2.593 0.264 RESID 73 (D): -0.069 0.067 0.055 0.767 0.316 -0.172 RESID 74 (T): -3.375 0.395 -0.145 -0.525 -0.135 -0.369 RESID 75 (G): 2.736 ----- -1.180 -0.344 ----- 0.840 RESID 76 (L): -0.281 0.254 -0.115 -1.217 1.857 0.119 RESID 77 (N): 1.207 0.584 0.172 -0.564 -0.389 0.349 RESID 78 (A): 3.478 0.051 -0.108 0.554 0.341 0.348 RESID 79 (G): 6.764 ----- -0.026 1.202 ----- 0.310 RESID 80 (G): -3.298 ----- -0.202 0.364 ----- 0.703 RESID 81 (H): 1.357 -0.177 0.950 -0.086 0.868 0.187 RESID 82 (S): 0.384 -0.027 0.753 -0.342 -2.067 -0.300 RESID 83 (A): 2.484 -0.062 0.568 -0.708 0.963 -0.611 RESID 84 (T): 1.939 -0.078 -1.318 0.734 0.423 0.075 RESID 85 (F): 6.240 0.168 2.257 0.856 -2.316 0.896 RESID 86 (F): 0.078 0.297 0.051 1.558 0.119 -0.254 RESID 87 (S): 0.280 0.298 -0.383 -0.468 0.936 0.085 RESID 88 (L): -3.129 0.080 -0.527 2.166 0.309 0.307 RESID 89 (E): 1.434 0.163 -0.464 0.089 1.064 0.160 RESID 90 (E): -0.503 -0.098 0.476 -0.148 0.290 -0.497 RESID 91 (E): -0.644 -0.024 -0.096 1.149 -0.150 0.570 RESID 92 (V): 0.636 0.041 -1.050 -0.681 0.296 -0.139 RESID 93 (V): 2.001 -0.559 0.171 1.626 0.438 0.065 RESID 94 (N): 1.637 -0.192 1.982 2.776 -1.372 0.116 RESID 95 (N): -0.555 0.070 -1.175 0.456 0.840 0.643 RESID 96 (F): -0.579 -0.849 -1.612 -0.359 0.051 -0.042 RESID 97 (V): -1.767 -0.195 -0.531 0.579 0.446 0.105 RESID 98 (K): -0.617 -0.192 -0.635 -0.212 0.163 -0.253 RESID 99 (V): 1.972 -0.500 2.456 0.217 -0.041 1.001 RESID 100 (M): 0.364 -0.096 -2.043 -1.552 -1.891 0.124 RESID 101 (T): -9.767 0.012 0.506 -1.674 0.213 -0.710 RESID 102 (E): -4.237 0.017 1.599 0.784 -0.045 -0.442 RESID 103 (G): 2.174 ----- -2.053 -1.442 ----- 0.406 RESID 104 (G): 0.893 ----- -0.367 -0.144 ----- 0.087 RESID 105 (S): 0.694 0.402 0.318 -0.988 1.973 0.608 RESID 106 (F): -5.139 0.015 -3.557 -0.407 -1.750 0.361 RESID 107 (K): -0.514 -0.539 -0.615 -0.134 0.197 -0.402 RESID 108 (T): 2.076 -0.186 -0.860 0.685 -1.944 -0.716 RESID 109 (S): -1.147 0.327 2.105 -1.924 -0.823 0.134 RESID 110 (L): 6.450 -0.266 -0.104 0.655 0.033 -1.018 RESID 111 (Y): 1.926 -0.479 -0.990 0.793 0.570 0.204 RESID 112 (Y): -4.017 -0.027 -0.035 -0.239 0.334 -0.468 RESID 113 (G): -1.103 ----- -1.654 1.242 ----- -0.591 RESID 114 (Y): -0.147 0.350 -2.343 -3.603 0.802 0.264 RESID 115 (K): -2.341 -0.131 -2.005 0.658 1.473 -2.279 RESID 116 (E): -0.449 0.142 -0.037 -0.736 -0.045 -0.473 RESID 117 (E): 1.062 ----- 0.045 -0.076 2.024 0.297 RESID 118 (Q): -2.322 -0.238 0.140 0.629 -0.747 -0.065 RESID 119 (S): 0.118 -0.428 0.461 -0.526 0.392 0.487 RESID 120 (V): -0.368 -0.104 -2.039 0.493 0.627 -0.292 RESID 121 (I): -0.384 0.087 0.091 -0.842 -1.073 -1.372 RESID 122 (N): 1.885 0.120 0.822 1.056 -0.591 0.559 RESID 123 (G): 0.774 ----- 0.207 -0.032 ----- 0.077 RESID 124 (I): -4.494 0.115 0.326 -0.219 2.663 0.650 RESID 125 (Q): -1.742 0.285 0.297 -0.993 1.246 0.031 RESID 126 (N): 1.261 0.410 -0.457 -0.223 -0.105 -0.684 RESID 127 (K): -2.321 -0.117 0.314 -0.328 0.041 -0.403 RESID 128 (E): 5.472 0.172 -1.021 -0.653 0.512 0.369 RESID 129 (I): 1.993 -0.103 -0.747 -0.058 -2.570 0.120 RESID 130 (I): -2.020 0.158 1.036 -0.248 1.529 -0.194 RESID 131 (T): -1.249 0.569 -0.086 -1.818 0.882 0.761 RESID 132 (K): -1.401 -0.011 -0.005 -0.353 0.404 0.169 RESID 133 (I): -2.236 0.304 0.255 -0.101 -0.239 -0.110 RESID 134 (E): 0.349 0.070 -0.701 -0.087 1.065 0.604 RESID 135 (K): -3.289 0.356 -0.011 -1.207 0.777 0.063 RESID 136 (I): -1.904 -0.229 0.341 0.676 1.653 0.034 RESID 137 (D): 0.305 -0.075 -0.044 -0.049 -0.237 0.070 RESID 138 (G): -1.048 ----- -0.561 0.692 ----- 0.470 RESID 139 (T): -2.768 0.072 -0.901 -1.697 2.263 0.027 RESID 140 (E): -4.956 0.176 0.325 0.976 1.952 -0.262 RESID 141 (Y): -0.090 -0.429 -0.624 -0.064 -0.610 0.546 RESID 142 (I): 1.804 -0.295 0.850 -0.892 -4.347 0.138 RESID 143 (T): -1.787 0.802 0.879 -0.828 -0.108 0.290 RESID 144 (F): -2.858 -0.171 -0.835 0.794 -0.394 1.013 RESID 145 (S): -3.224 0.938 -0.166 -0.603 1.639 0.085 RESID 146 (G): -1.479 ----- -0.541 0.158 ----- 0.138 RESID 147 (D): 8.822 0.232 -0.568 -1.031 2.357 1.194 RESID 148 (K): -4.279 -0.151 -0.452 0.608 1.502 -0.096 RESID 149 (I): 0.702 0.107 2.586 -0.944 -1.109 0.366 RESID 150 (K): 7.054 -0.278 -0.990 0.960 -0.111 0.137 RESID 151 (N): -0.431 -0.129 -0.623 -0.058 -0.764 0.411 RESID 152 (S): 1.814 0.148 0.539 -0.983 1.083 -0.180 RESID 153 (G): 2.637 ----- 0.723 1.677 ----- 0.352 RESID 154 (D): -2.369 -0.367 -0.178 0.699 -1.104 -0.084 RESID 155 (K): 0.712 -0.145 0.616 1.292 0.177 -0.471 RESID 156 (V): 1.195 0.038 0.087 0.032 1.661 -0.152 RESID 157 (A): -2.223 0.065 0.316 0.011 1.131 -0.677 RESID 158 (E): -3.749 -0.216 -1.763 1.557 1.257 -0.349 RESID 159 (Y): -2.742 0.326 0.474 1.140 0.593 0.652 RESID 160 (A): -2.497 0.188 1.067 0.242 0.948 -0.588 RESID 161 (I): -1.347 -0.161 -0.858 0.549 1.328 0.299 RESID 162 (S): 1.823 -0.430 -0.522 0.675 0.592 0.651 RESID 163 (L): 1.760 0.085 0.516 -0.063 0.674 0.234 RESID 164 (E): 0.838 -0.020 0.755 -0.106 0.034 0.825 RESID 165 (E): -0.657 -0.266 0.507 1.746 0.145 -0.335 RESID 166 (L): -0.946 -0.173 -0.380 0.306 -0.319 -0.782 RESID 167 (K): -0.156 -0.072 0.266 0.183 0.296 0.820 RESID 168 (K): -0.982 -0.098 -0.954 -0.303 0.435 -0.257 RESID 169 (N): -1.661 -0.214 -1.199 1.153 0.772 -1.038 RESID 170 (L): -1.085 -0.238 -2.464 -1.191 -1.111 0.364 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 149 Average Difference: -0.024 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 162 Average Difference: -0.037 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 149 Average Difference: 0.105 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 149 Average Difference: -0.022 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 135 Average Difference: -0.233 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 149 Average Difference: -0.066 +/- 0.501 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 120.726 0.932 RESID 22 (I): HA 4.102 4.102 4.206 -0.104 RESID 22 (I): C 175.789 175.789 175.681 0.108 RESID 22 (I): CA 61.047 61.047 61.428 -0.382 RESID 22 (I): CB 38.686 38.686 38.505 0.181 RESID 22 (I): H 8.103 8.103 7.895 0.208 RESID 23 (H): N 122.480 122.480 121.568 0.912 RESID 23 (H): HA 3.938 3.938 4.833 -0.895 RESID 23 (H): C 174.955 174.955 173.739 1.216 RESID 23 (H): CA 57.516 57.516 54.921 2.595 RESID 23 (H): CB 30.708 30.708 31.703 -0.995 RESID 23 (H): H 8.341 8.341 8.201 0.140 RESID 24 (T): N 117.908 117.908 113.974 3.934 RESID 24 (T): HA 4.341 4.341 4.725 -0.384 RESID 24 (T): C 174.238 174.238 173.922 0.316 RESID 24 (T): CA 61.563 61.563 62.006 -0.443 RESID 24 (T): CB 70.142 70.142 70.103 0.039 RESID 24 (T): H 8.413 8.413 8.511 -0.098 RESID 25 (S): N 117.761 117.761 118.150 -0.389 RESID 25 (S): HA 4.414 4.414 4.889 -0.475 RESID 25 (S): C 174.211 174.211 173.059 1.152 RESID 25 (S): CA 58.373 58.373 57.763 0.610 RESID 25 (S): CB 63.763 63.763 64.518 -0.755 RESID 25 (S): H 8.363 8.363 8.577 -0.214 RESID 26 (Y): N 122.174 122.174 119.006 3.168 RESID 26 (Y): HA 4.515 4.515 4.913 -0.398 RESID 26 (Y): C 175.548 175.548 173.906 1.642 RESID 26 (Y): CA 58.225 58.225 57.188 1.037 RESID 26 (Y): CB 38.624 38.624 40.290 -1.666 RESID 26 (Y): H 8.183 8.183 7.970 0.213 RESID 27 (D): N 121.396 121.396 123.174 -1.778 RESID 27 (D): HA 4.524 4.524 4.754 -0.230 RESID 27 (D): C 176.236 176.236 175.199 1.037 RESID 27 (D): CA 54.333 54.333 53.998 0.335 RESID 27 (D): CB 41.282 41.282 43.316 -2.034 RESID 27 (D): H 8.141 8.141 8.589 -0.448 RESID 28 (E): N 121.436 121.436 120.825 0.611 RESID 28 (E): HA 4.167 4.167 4.347 -0.180 RESID 28 (E): C 176.890 176.890 175.723 1.167 RESID 28 (E): CA 57.175 57.175 56.942 0.233 RESID 28 (E): CB 30.065 30.065 30.013 0.052 RESID 28 (E): H 8.246 8.246 8.515 -0.269 RESID 29 (Q): N 120.268 120.268 124.062 -3.794 RESID 29 (Q): HA 4.314 4.314 4.486 -0.172 RESID 29 (Q): C 176.375 176.375 174.194 2.181 RESID 29 (Q): CA 56.269 56.269 54.987 1.282 RESID 29 (Q): CB 29.196 29.196 30.342 -1.146 RESID 29 (Q): H 8.338 8.338 8.593 -0.255 RESID 30 (S): N 116.345 116.345 115.074 1.271 RESID 30 (S): HA 4.423 4.423 4.858 -0.435 RESID 30 (S): C 174.837 174.837 174.431 0.406 RESID 30 (S): CA 58.527 58.527 58.292 0.235 RESID 30 (S): CB 63.711 63.711 63.462 0.249 RESID 30 (S): H 8.237 8.237 8.560 -0.323 RESID 31 (S): N 117.653 117.653 120.137 -2.484 RESID 31 (S): HA 4.428 4.428 4.694 -0.266 RESID 31 (S): C 175.167 175.167 175.260 -0.093 RESID 31 (S): CA 58.667 58.667 58.237 0.430 RESID 31 (S): CB 63.791 63.791 64.714 -0.923 RESID 31 (S): H 8.316 8.316 8.737 -0.421 RESID 32 (G): N 110.668 110.668 110.625 0.043 RESID 32 (G): C 174.269 174.269 173.609 0.660 RESID 32 (G): CA 45.428 45.428 45.296 0.132 RESID 32 (G): H 8.376 8.376 8.053 0.323 RESID 33 (E): N 120.671 120.671 120.565 0.106 RESID 33 (E): HA 4.266 4.266 4.609 -0.343 RESID 33 (E): C 176.648 176.648 176.567 0.081 RESID 33 (E): CA 56.632 56.632 55.769 0.863 RESID 33 (E): CB 30.338 30.338 30.782 -0.444 RESID 33 (E): H 8.237 8.237 8.259 -0.022 RESID 34 (S): N 116.984 116.984 116.163 0.821 RESID 34 (S): HA 4.381 4.381 4.517 -0.136 RESID 34 (S): C 174.615 174.615 173.637 0.978 RESID 34 (S): CA 58.433 58.433 58.185 0.248 RESID 34 (S): CB 63.598 63.598 63.984 -0.386 RESID 34 (S): H 8.366 8.366 8.397 -0.031 RESID 35 (K): N 123.586 123.586 121.227 2.359 RESID 35 (K): HA 4.321 4.321 4.552 -0.231 RESID 35 (K): C 176.366 176.366 175.753 0.613 RESID 35 (K): CA 56.170 56.170 55.740 0.430 RESID 35 (K): CB 32.986 32.986 33.936 -0.950 RESID 35 (K): H 8.329 8.329 8.293 0.036 RESID 36 (V): N 121.344 121.344 119.592 1.752 RESID 36 (V): HA 4.015 4.015 4.449 -0.434 RESID 36 (V): C 175.747 175.747 174.739 1.008 RESID 36 (V): CA 62.238 62.238 61.850 0.388 RESID 36 (V): CB 32.774 32.774 31.304 1.470 RESID 36 (V): H 8.030 8.030 8.231 -0.201 RESID 37 (K): N 126.769 126.769 121.858 4.911 RESID 37 (K): HA 4.281 4.281 4.692 -0.411 RESID 37 (K): C 175.867 175.867 175.536 0.331 RESID 37 (K): CA 56.033 56.033 55.564 0.469 RESID 37 (K): CB 33.117 33.117 33.879 -0.762 RESID 37 (K): H 8.378 8.378 7.702 0.676 RESID 38 (K): N 124.778 124.778 120.777 4.001 RESID 38 (K): HA 4.317 4.317 4.465 -0.148 RESID 38 (K): C 176.011 176.011 175.388 0.623 RESID 38 (K): CA 56.002 56.002 55.784 0.218 RESID 38 (K): CB 33.440 33.440 34.350 -0.910 RESID 38 (K): H 8.401 8.401 8.278 0.123 RESID 39 (I): N 123.440 123.440 122.534 0.906 RESID 39 (I): HA 4.209 4.209 4.227 -0.018 RESID 39 (I): C 176.063 176.063 177.512 -1.449 RESID 39 (I): CA 60.170 60.170 59.794 0.376 RESID 39 (I): CB 37.911 37.911 38.392 -0.481 RESID 39 (I): H 8.314 8.314 8.424 -0.110 RESID 40 (E): N 126.731 126.731 124.099 2.632 RESID 40 (E): HA 4.370 4.370 3.960 0.410 RESID 40 (E): C 176.397 176.397 178.379 -1.982 RESID 40 (E): CA 56.399 56.399 59.081 -2.682 RESID 40 (E): CB 31.460 31.460 29.341 2.119 RESID 40 (E): H 9.424 9.424 8.756 0.668 RESID 41 (F): N 119.386 119.386 117.615 1.771 RESID 41 (F): HA 4.724 4.724 4.665 0.059 RESID 41 (F): C 173.027 173.027 177.482 -4.455 RESID 41 (F): CA 57.370 57.370 57.807 -0.437 RESID 41 (F): CB 39.458 39.458 38.511 0.946 RESID 41 (F): H 8.032 8.032 7.652 0.380 RESID 42 (S): N 114.993 114.993 114.961 0.032 RESID 42 (S): HA 4.608 4.608 4.515 0.093 RESID 42 (S): C 174.066 174.066 173.558 0.508 RESID 42 (S): CA 58.585 58.585 59.634 -1.049 RESID 42 (S): CB 64.154 64.154 63.494 0.660 RESID 42 (S): H 8.968 8.968 8.189 0.779 RESID 43 (K): N 121.540 121.540 118.276 3.264 RESID 43 (K): HA 5.561 5.561 5.305 0.256 RESID 43 (K): C 174.981 174.981 175.232 -0.251 RESID 43 (K): CA 55.952 55.952 54.758 1.194 RESID 43 (K): CB 34.829 34.829 35.866 -1.037 RESID 43 (K): H 8.154 8.154 7.282 0.872 RESID 44 (F): N 120.529 120.529 117.832 2.697 RESID 44 (F): HA 5.003 5.003 5.004 -0.001 RESID 44 (F): C 171.621 171.621 173.237 -1.616 RESID 44 (F): CA 56.626 56.626 56.686 -0.060 RESID 44 (F): CB 41.101 41.101 41.680 -0.579 RESID 44 (F): H 8.627 8.627 8.944 -0.317 RESID 45 (T): N 115.105 115.105 117.447 -2.342 RESID 45 (T): HA 5.436 5.436 5.188 0.248 RESID 45 (T): C 173.915 173.915 173.877 0.038 RESID 45 (T): CA 60.837 60.837 61.306 -0.469 RESID 45 (T): CB 71.049 71.049 70.507 0.542 RESID 45 (T): H 8.543 8.543 8.443 0.100 RESID 46 (V): N 119.111 119.111 121.151 -2.040 RESID 46 (V): HA 4.863 4.863 4.754 0.109 RESID 46 (V): C 174.146 174.146 174.657 -0.511 RESID 46 (V): CA 58.535 58.535 58.664 -0.129 RESID 46 (V): CB 35.375 35.375 35.217 0.158 RESID 46 (V): H 9.026 9.026 8.312 0.714 RESID 47 (K): N 122.674 122.674 121.768 0.906 RESID 47 (K): HA 4.841 4.841 4.241 0.600 RESID 47 (K): C 176.640 176.640 176.444 0.196 RESID 47 (K): CA 56.289 56.289 57.550 -1.261 RESID 47 (K): CB 32.381 32.381 32.913 -0.532 RESID 47 (K): H 8.704 8.704 8.556 0.148 RESID 48 (I): N 120.567 120.567 120.106 0.461 RESID 48 (I): HA 5.294 5.294 4.770 0.524 RESID 48 (I): C 173.674 173.674 173.734 -0.060 RESID 48 (I): CA 59.008 59.008 60.433 -1.425 RESID 48 (I): CB 43.394 43.394 42.124 1.270 RESID 48 (I): H 8.766 8.766 8.015 0.751 RESID 49 (K): N 127.284 127.284 126.257 1.027 RESID 49 (K): HA 5.196 5.196 5.239 -0.043 RESID 49 (K): C 175.526 175.526 174.904 0.622 RESID 49 (K): CA 55.400 55.400 54.345 1.055 RESID 49 (K): CB 37.556 37.556 36.798 0.758 RESID 49 (K): H 9.294 9.294 8.940 0.354 RESID 50 (N): N 117.843 117.843 118.436 -0.593 RESID 50 (N): HA 5.855 5.855 5.527 0.328 RESID 50 (N): C 173.939 173.939 174.280 -0.341 RESID 50 (N): CA 51.276 51.276 51.939 -0.663 RESID 50 (N): CB 42.636 42.636 42.582 0.054 RESID 50 (N): H 9.292 9.292 9.315 -0.023 RESID 51 (K): N 120.763 120.763 120.914 -0.151 RESID 51 (K): HA 4.360 4.360 4.038 0.322 RESID 51 (K): C 176.971 176.971 176.195 0.776 RESID 51 (K): CA 55.522 55.522 56.277 -0.755 RESID 51 (K): CB 33.837 33.837 32.768 1.069 RESID 51 (K): H 7.272 7.272 8.017 -0.745 RESID 52 (D): N 124.813 124.813 126.259 -1.446 RESID 52 (D): HA 4.494 4.494 4.470 0.024 RESID 52 (D): C 178.348 178.348 178.044 0.304 RESID 52 (D): CA 52.399 52.399 54.888 -2.489 RESID 52 (D): CB 41.332 41.332 42.351 -1.019 RESID 52 (D): H 8.619 8.619 8.599 0.020 RESID 53 (K): N 117.379 117.379 121.364 -3.985 RESID 53 (K): HA 4.006 4.006 4.038 -0.032 RESID 53 (K): C 177.515 177.515 177.084 0.431 RESID 53 (K): CA 58.901 58.901 58.664 0.237 RESID 53 (K): CB 31.852 31.852 32.265 -0.413 RESID 53 (K): H 8.288 8.288 8.596 -0.308 RESID 54 (S): N 115.138 115.138 112.416 2.722 RESID 54 (S): HA 4.451 4.451 4.522 -0.071 RESID 54 (S): C 173.965 173.965 174.443 -0.478 RESID 54 (S): CA 58.442 58.442 57.392 1.050 RESID 54 (S): CB 63.953 63.953 63.499 0.454 RESID 54 (S): H 8.060 8.060 7.659 0.401 RESID 55 (G): N 108.958 108.958 109.570 -0.612 RESID 55 (G): C 173.128 173.128 172.899 0.229 RESID 55 (G): CA 45.019 45.019 45.225 -0.206 RESID 55 (G): H 7.965 7.965 7.818 0.147 RESID 56 (N): N 119.113 119.113 118.687 0.426 RESID 56 (N): HA 4.671 4.671 4.669 0.002 RESID 56 (N): C 175.110 175.110 174.683 0.427 RESID 56 (N): CA 51.917 51.917 51.746 0.171 RESID 56 (N): CB 39.826 39.826 39.118 0.708 RESID 56 (N): H 8.140 8.140 7.637 0.503 RESID 57 (W): N 123.338 123.338 124.943 -1.605 RESID 57 (W): HA 4.710 4.710 4.788 -0.078 RESID 57 (W): C 176.939 176.939 177.044 -0.105 RESID 57 (W): CA 57.354 57.354 57.299 0.055 RESID 57 (W): CB 30.127 30.127 29.941 0.186 RESID 57 (W): H 8.585 8.585 8.578 0.007 RESID 58 (T): N 119.326 119.326 120.162 -0.836 RESID 58 (T): HA 4.672 4.672 4.676 -0.004 RESID 58 (T): C 172.866 172.866 173.195 -0.329 RESID 58 (T): CA 60.382 60.382 60.699 -0.317 RESID 58 (T): CB 71.617 71.617 71.762 -0.145 RESID 58 (T): H 9.531 9.531 9.100 0.431 RESID 59 (D): N 124.683 124.683 126.130 -1.447 RESID 59 (D): HA 4.471 4.471 4.480 -0.009 RESID 59 (D): C 175.085 175.085 175.121 -0.036 RESID 59 (D): CA 57.143 57.143 55.271 1.872 RESID 59 (D): CB 40.513 40.513 41.536 -1.023 RESID 59 (D): H 8.569 8.569 8.652 -0.083 RESID 60 (L): N 125.831 125.831 124.870 0.961 RESID 60 (L): HA 4.624 4.624 4.416 0.208 RESID 60 (L): C 175.696 175.696 175.791 -0.095 RESID 60 (L): CA 55.849 55.849 54.506 1.343 RESID 60 (L): CB 43.167 43.167 44.385 -1.218 RESID 60 (L): H 8.686 8.686 8.339 0.347 RESID 61 (G): N 103.452 103.452 105.016 -1.564 RESID 61 (G): C 171.024 171.024 172.011 -0.987 RESID 61 (G): CA 46.548 46.548 45.377 1.171 RESID 61 (G): H 7.371 7.371 7.600 -0.229 RESID 62 (D): N 123.647 123.647 120.559 3.088 RESID 62 (D): HA 5.339 5.339 5.296 0.043 RESID 62 (D): C 173.343 173.343 173.877 -0.534 RESID 62 (D): CA 53.103 53.103 53.859 -0.756 RESID 62 (D): CB 44.155 44.155 45.455 -1.300 RESID 62 (D): H 8.531 8.531 7.539 0.992 RESID 63 (L): N 125.040 125.040 124.779 0.261 RESID 63 (L): HA 5.013 5.013 4.671 0.342 RESID 63 (L): C 174.579 174.579 175.205 -0.626 RESID 63 (L): CA 52.944 52.944 53.572 -0.628 RESID 63 (L): CB 44.403 44.403 44.407 -0.004 RESID 63 (L): H 9.674 9.674 9.064 0.610 RESID 64 (V): N 128.001 128.001 129.191 -1.190 RESID 64 (V): HA 4.429 4.429 4.236 0.193 RESID 64 (V): C 175.506 175.506 175.170 0.336 RESID 64 (V): CA 60.930 60.930 62.024 -1.094 RESID 64 (V): CB 32.657 32.657 30.377 2.280 RESID 64 (V): H 9.380 9.380 9.062 0.318 RESID 65 (V): N 130.035 130.035 129.212 0.823 RESID 65 (V): HA 3.971 3.971 4.033 -0.062 RESID 65 (V): C 173.633 173.633 174.622 -0.989 RESID 65 (V): CA 61.631 61.631 61.317 0.314 RESID 65 (V): CB 31.282 31.282 30.867 0.415 RESID 65 (V): H 8.912 8.912 8.783 0.129 RESID 66 (R): N 124.079 124.079 127.616 -3.537 RESID 66 (R): HA 5.049 5.049 4.563 0.486 RESID 66 (R): C 174.282 174.282 174.666 -0.384 RESID 66 (R): CA 54.517 54.517 54.639 -0.122 RESID 66 (R): CB 34.148 34.148 31.857 2.291 RESID 66 (R): H 8.679 8.679 9.109 -0.430 RESID 67 (K): N 125.614 125.614 127.351 -1.737 RESID 67 (K): HA 4.449 4.449 4.360 0.089 RESID 67 (K): C 175.724 175.724 175.497 0.227 RESID 67 (K): CA 55.211 55.211 54.917 0.294 RESID 67 (K): CB 31.952 31.952 31.991 -0.039 RESID 67 (K): H 8.728 8.728 8.363 0.365 RESID 68 (E): N 129.498 129.498 124.715 4.783 RESID 68 (E): HA 4.644 4.644 4.354 0.290 RESID 68 (E): C 175.458 175.458 177.396 -1.938 RESID 68 (E): CA 54.342 54.342 55.469 -1.127 RESID 68 (E): CB 31.929 31.929 30.572 1.357 RESID 68 (E): H 8.108 8.108 7.771 0.337 RESID 69 (E): N 120.256 120.256 119.756 0.500 RESID 69 (E): HA 3.861 3.861 4.182 -0.321 RESID 69 (E): C 177.059 177.059 177.327 -0.268 RESID 69 (E): CA 59.739 59.739 59.280 0.459 RESID 69 (E): CB 29.169 29.169 29.873 -0.704 RESID 69 (E): H 8.739 8.739 8.773 -0.034 RESID 70 (N): N 113.475 113.475 118.875 -5.400 RESID 70 (N): HA 4.857 4.857 4.749 0.108 RESID 70 (N): C 174.568 174.568 174.469 0.099 RESID 70 (N): CA 51.934 51.934 52.538 -0.604 RESID 70 (N): CB 39.441 39.441 37.927 1.514 RESID 70 (N): H 7.939 7.939 8.340 -0.401 RESID 71 (G): N 109.686 109.686 107.350 2.336 RESID 71 (G): C 173.129 173.129 172.081 1.048 RESID 71 (G): CA 44.846 44.846 44.460 0.386 RESID 71 (G): H 8.828 8.828 7.614 1.214 RESID 72 (I): N 121.127 121.127 120.628 0.499 RESID 72 (I): HA 4.843 4.843 4.706 0.137 RESID 72 (I): C 173.362 173.362 173.836 -0.474 RESID 72 (I): CA 59.636 59.636 60.138 -0.502 RESID 72 (I): CB 43.589 43.589 41.646 1.943 RESID 72 (I): H 8.128 8.128 7.864 0.264 RESID 73 (D): N 126.315 126.315 125.378 0.937 RESID 73 (D): HA 5.167 5.167 5.034 0.133 RESID 73 (D): C 174.750 174.750 174.505 0.245 RESID 73 (D): CA 53.162 53.162 52.263 0.899 RESID 73 (D): CB 44.978 44.978 44.821 0.157 RESID 73 (D): H 8.772 8.772 8.661 0.111 RESID 74 (T): N 113.015 113.015 114.626 -1.611 RESID 74 (T): HA 5.572 5.572 5.247 0.325 RESID 74 (T): C 173.614 173.614 173.426 0.188 RESID 74 (T): CA 58.733 58.733 59.630 -0.897 RESID 74 (T): CB 71.012 71.012 71.629 -0.617 RESID 74 (T): H 8.347 8.347 8.539 -0.192 RESID 75 (G): N 112.492 112.492 109.614 2.878 RESID 75 (G): C 170.952 170.952 171.936 -0.984 RESID 75 (G): CA 44.249 44.249 44.796 -0.547 RESID 75 (G): H 9.259 9.259 8.591 0.668 RESID 76 (L): N 125.155 125.155 125.340 -0.185 RESID 76 (L): HA 4.938 4.938 4.710 0.228 RESID 76 (L): C 174.874 174.874 174.827 0.047 RESID 76 (L): CA 53.275 53.275 54.185 -0.910 RESID 76 (L): CB 44.888 44.888 43.303 1.585 RESID 76 (L): H 8.686 8.686 8.590 0.096 RESID 77 (N): N 125.999 125.999 124.694 1.305 RESID 77 (N): HA 5.566 5.566 4.970 0.596 RESID 77 (N): C 174.084 174.084 174.136 -0.052 RESID 77 (N): CA 51.687 51.687 52.716 -1.029 RESID 77 (N): CB 39.168 39.168 39.612 -0.445 RESID 77 (N): H 9.044 9.044 8.996 0.048 RESID 78 (A): N 127.701 127.701 127.843 -0.142 RESID 78 (A): HA 4.802 4.802 4.684 0.118 RESID 78 (A): C 177.648 177.648 177.357 0.291 RESID 78 (A): CA 51.309 51.309 50.747 0.562 RESID 78 (A): CB 20.880 20.880 17.100 3.780 RESID 78 (A): H 8.848 8.848 8.504 0.344 RESID 79 (G): N 114.006 114.006 112.899 1.107 RESID 79 (G): C 175.290 175.290 175.301 -0.011 RESID 79 (G): CA 47.274 47.274 46.494 0.780 RESID 79 (G): H 9.187 9.187 7.953 1.234 RESID 80 (G): N 109.673 109.673 111.941 -2.268 RESID 80 (G): C 173.590 173.590 173.673 -0.083 RESID 80 (G): CA 45.304 45.304 44.580 0.725 RESID 80 (G): H 8.809 8.809 8.365 0.444 RESID 81 (H): N 121.025 121.025 120.840 0.185 RESID 81 (H): HA 4.713 4.713 4.881 -0.168 RESID 81 (H): C 173.845 173.845 173.194 0.651 RESID 81 (H): CA 55.512 55.512 55.506 0.006 RESID 81 (H): CB 33.293 33.293 31.853 1.440 RESID 81 (H): H 7.960 7.960 7.588 0.372 RESID 82 (S): N 121.145 121.145 120.277 0.868 RESID 82 (S): HA 5.548 5.548 5.555 -0.007 RESID 82 (S): C 173.236 173.236 172.692 0.544 RESID 82 (S): CA 56.764 56.764 57.213 -0.449 RESID 82 (S): CB 64.349 64.349 66.066 -1.717 RESID 82 (S): H 8.219 8.219 8.595 -0.376 RESID 83 (A): N 126.866 126.866 124.595 2.271 RESID 83 (A): HA 4.502 4.502 4.552 -0.050 RESID 83 (A): C 176.119 176.119 175.577 0.542 RESID 83 (A): CA 51.292 51.292 52.067 -0.775 RESID 83 (A): CB 22.519 22.519 21.266 1.253 RESID 83 (A): H 8.027 8.027 8.734 -0.707 RESID 84 (T): N 117.798 117.798 116.277 1.521 RESID 84 (T): HA 4.202 4.202 4.272 -0.070 RESID 84 (T): C 172.498 172.498 173.763 -1.265 RESID 84 (T): CA 64.824 64.824 63.931 0.893 RESID 84 (T): CB 68.822 68.822 68.331 0.491 RESID 84 (T): H 8.273 8.273 8.227 0.046 RESID 85 (F): N 131.757 131.757 125.891 5.866 RESID 85 (F): HA 4.807 4.807 4.418 0.389 RESID 85 (F): C 176.135 176.135 173.751 2.384 RESID 85 (F): CA 60.023 60.023 59.248 0.775 RESID 85 (F): CB 40.199 40.199 41.941 -1.742 RESID 85 (F): H 9.697 9.697 8.580 1.117 RESID 86 (F): N 111.641 111.641 111.031 0.610 RESID 86 (F): HA 5.132 5.132 4.853 0.279 RESID 86 (F): C 172.878 172.878 172.802 0.076 RESID 86 (F): CA 57.755 57.755 56.249 1.506 RESID 86 (F): CB 41.420 41.420 41.039 0.381 RESID 86 (F): H 7.519 7.519 7.662 -0.143 RESID 87 (S): N 115.945 115.945 114.347 1.598 RESID 87 (S): HA 5.531 5.531 5.259 0.272 RESID 87 (S): C 172.950 172.950 173.013 -0.063 RESID 87 (S): CA 57.232 57.232 57.608 -0.376 RESID 87 (S): CB 66.926 66.926 66.594 0.332 RESID 87 (S): H 9.398 9.398 9.312 0.086 RESID 88 (L): N 118.674 118.674 117.659 1.015 RESID 88 (L): HA 5.056 5.056 5.036 0.020 RESID 88 (L): C 175.519 175.519 175.549 -0.030 RESID 88 (L): CA 54.930 54.930 53.246 1.684 RESID 88 (L): CB 44.255 44.255 44.717 -0.462 RESID 88 (L): H 9.123 9.123 8.987 0.136 RESID 89 (E): N 121.094 121.094 119.500 1.594 RESID 89 (E): HA 4.434 4.434 4.255 0.179 RESID 89 (E): C 177.285 177.285 177.744 -0.459 RESID 89 (E): CA 56.055 56.055 55.658 0.397 RESID 89 (E): CB 31.781 31.781 30.387 1.394 RESID 89 (E): H 8.915 8.915 8.700 0.215 RESID 90 (E): N 121.440 121.440 122.221 -0.781 RESID 90 (E): HA 3.971 3.971 4.016 -0.045 RESID 90 (E): C 178.731 178.731 178.770 -0.039 RESID 90 (E): CA 59.171 59.171 59.901 -0.730 RESID 90 (E): CB 29.604 29.604 29.608 -0.004 RESID 90 (E): H 8.447 8.447 8.998 -0.551 RESID 91 (E): N 115.741 115.741 117.034 -1.293 RESID 91 (E): HA 4.169 4.169 4.183 -0.014 RESID 91 (E): C 176.817 176.817 177.312 -0.495 RESID 91 (E): CA 58.878 58.878 58.144 0.734 RESID 91 (E): CB 29.299 29.299 29.449 -0.150 RESID 91 (E): H 9.053 9.053 8.601 0.452 RESID 92 (V): N 117.758 117.758 116.249 1.509 RESID 92 (V): HA 4.324 4.324 4.185 0.139 RESID 92 (V): C 175.784 175.784 176.533 -0.749 RESID 92 (V): CA 61.604 61.604 61.853 -0.249 RESID 92 (V): CB 33.306 33.306 32.706 0.600 RESID 92 (V): H 7.785 7.785 7.776 0.009 RESID 93 (V): N 121.965 121.965 122.684 -0.719 RESID 93 (V): HA 3.305 3.305 3.630 -0.325 RESID 93 (V): C 176.584 176.584 177.568 -0.984 RESID 93 (V): CA 67.814 67.814 67.387 0.427 RESID 93 (V): CB 31.254 31.254 30.966 0.288 RESID 93 (V): H 7.630 7.630 7.545 0.085 RESID 94 (N): N 116.840 116.840 115.788 1.052 RESID 94 (N): HA 4.395 4.395 4.439 -0.044 RESID 94 (N): C 178.056 178.056 177.064 0.992 RESID 94 (N): CA 56.808 56.808 55.927 0.881 RESID 94 (N): CB 37.422 37.422 37.642 -0.221 RESID 94 (N): H 8.662 8.662 9.068 -0.406 RESID 95 (N): N 119.903 119.903 119.778 0.125 RESID 95 (N): HA 4.573 4.573 4.375 0.198 RESID 95 (N): C 176.018 176.018 177.246 -1.228 RESID 95 (N): CA 56.115 56.115 55.865 0.250 RESID 95 (N): CB 39.008 39.008 37.872 1.136 RESID 95 (N): H 8.364 8.364 7.712 0.652 RESID 96 (F): N 120.574 120.574 121.420 -0.846 RESID 96 (F): HA 3.436 3.436 4.444 -1.008 RESID 96 (F): C 175.391 175.391 177.538 -2.147 RESID 96 (F): CA 61.168 61.168 61.444 -0.276 RESID 96 (F): CB 39.263 39.263 39.418 -0.155 RESID 96 (F): H 8.781 8.781 8.813 -0.032 RESID 97 (V): N 116.641 116.641 118.893 -2.252 RESID 97 (V): HA 3.078 3.078 3.333 -0.255 RESID 97 (V): C 177.328 177.328 177.754 -0.426 RESID 97 (V): CA 66.882 66.882 66.384 0.498 RESID 97 (V): CB 31.674 31.674 31.042 0.632 RESID 97 (V): H 8.112 8.112 8.121 -0.009 RESID 98 (K): N 118.744 118.744 118.634 0.110 RESID 98 (K): HA 3.829 3.829 4.086 -0.257 RESID 98 (K): C 178.458 178.458 179.091 -0.633 RESID 98 (K): CA 59.464 59.464 59.502 -0.038 RESID 98 (K): CB 32.862 32.862 32.925 -0.063 RESID 98 (K): H 7.205 7.205 7.501 -0.296 RESID 99 (V): N 117.524 117.524 115.894 1.630 RESID 99 (V): HA 3.542 3.542 4.021 -0.479 RESID 99 (V): C 179.869 179.869 177.253 2.616 RESID 99 (V): CA 65.258 65.258 65.020 0.238 RESID 99 (V): CB 30.946 30.946 30.968 -0.022 RESID 99 (V): H 8.801 8.801 7.909 0.892 RESID 100 (M): N 118.084 118.084 117.671 0.413 RESID 100 (M): HA 4.363 4.363 4.455 -0.092 RESID 100 (M): C 173.419 173.419 175.518 -2.099 RESID 100 (M): CA 54.871 54.871 57.288 -2.417 RESID 100 (M): CB 30.403 30.403 32.597 -2.194 RESID 100 (M): H 7.936 7.936 7.708 0.228 RESID 101 (T): N 98.633 98.633 108.598 -9.965 RESID 101 (T): HA 4.481 4.481 4.481 -0.000 RESID 101 (T): C 175.633 175.633 175.228 0.405 RESID 101 (T): CA 61.276 61.276 62.900 -1.624 RESID 101 (T): CB 71.116 71.116 70.727 0.389 RESID 101 (T): H 6.872 6.872 7.663 -0.791 RESID 102 (E): N 116.446 116.446 120.674 -4.228 RESID 102 (E): HA 4.511 4.511 4.506 0.005 RESID 102 (E): C 177.524 177.524 175.919 1.605 RESID 102 (E): CA 56.440 56.440 55.666 0.774 RESID 102 (E): CB 32.670 32.670 32.862 -0.192 RESID 102 (E): H 8.012 8.012 8.478 -0.466 RESID 103 (G): N 110.008 110.008 107.898 2.110 RESID 103 (G): C 172.048 172.048 174.094 -2.046 RESID 103 (G): CA 43.366 43.366 44.811 -1.445 RESID 103 (G): H 7.662 7.662 7.260 0.402 RESID 104 (G): N 108.338 108.338 107.571 0.767 RESID 104 (G): C 171.098 171.098 171.289 -0.191 RESID 104 (G): CA 44.777 44.777 44.946 -0.169 RESID 104 (G): H 7.945 7.945 7.888 0.057 RESID 105 (S): N 115.693 115.693 115.769 -0.076 RESID 105 (S): HA 5.830 5.830 5.357 0.473 RESID 105 (S): C 173.498 173.498 172.973 0.525 RESID 105 (S): CA 56.368 56.368 57.418 -1.050 RESID 105 (S): CB 66.417 66.417 65.045 1.372 RESID 105 (S): H 8.380 8.380 7.794 0.586 RESID 106 (F): N 118.465 118.465 123.621 -5.156 RESID 106 (F): HA 4.910 4.910 4.874 0.036 RESID 106 (F): C 171.435 171.435 174.494 -3.059 RESID 106 (F): CA 55.978 55.978 56.172 -0.194 RESID 106 (F): CB 41.362 41.362 42.887 -1.525 RESID 106 (F): H 8.668 8.668 8.337 0.331 RESID 107 (K): N 120.523 120.523 121.867 -1.344 RESID 107 (K): HA 4.305 4.305 4.691 -0.386 RESID 107 (K): C 176.182 176.182 176.848 -0.666 RESID 107 (K): CA 55.728 55.728 56.152 -0.424 RESID 107 (K): CB 33.773 33.773 33.340 0.433 RESID 107 (K): H 8.170 8.170 8.578 -0.408 RESID 108 (T): N 114.065 114.065 112.068 1.997 RESID 108 (T): HA 4.488 4.488 4.659 -0.171 RESID 108 (T): C 173.924 173.924 174.651 -0.727 RESID 108 (T): CA 60.806 60.806 60.120 0.686 RESID 108 (T): CB 70.606 70.606 72.447 -1.841 RESID 108 (T): H 7.717 7.717 8.318 -0.601 RESID 109 (S): N 117.669 117.669 119.191 -1.522 RESID 109 (S): HA 4.538 4.538 4.193 0.345 RESID 109 (S): C 176.265 176.265 174.161 2.104 RESID 109 (S): CA 59.684 59.684 61.643 -1.959 RESID 109 (S): CB 62.627 62.627 63.419 -0.792 RESID 109 (S): H 9.025 9.025 8.914 0.111 RESID 110 (L): N 122.502 122.502 116.370 6.132 RESID 110 (L): HA 4.663 4.663 4.916 -0.253 RESID 110 (L): C 174.426 174.426 174.472 -0.046 RESID 110 (L): CA 54.712 54.712 54.095 0.617 RESID 110 (L): CB 46.991 46.991 46.828 0.163 RESID 110 (L): H 7.206 7.206 8.101 -0.895 RESID 111 (Y): N 122.846 122.846 121.584 1.262 RESID 111 (Y): HA 4.512 4.512 4.994 -0.482 RESID 111 (Y): C 173.016 173.016 174.269 -1.253 RESID 111 (Y): CA 58.230 58.230 57.176 1.054 RESID 111 (Y): CB 41.621 41.621 40.632 0.989 RESID 111 (Y): H 8.464 8.464 8.316 0.148 RESID 112 (Y): N 124.215 124.215 127.492 -3.277 RESID 112 (Y): HA 4.479 4.479 4.480 -0.001 RESID 112 (Y): C 176.308 176.308 176.375 -0.067 RESID 112 (Y): CA 58.645 58.645 59.161 -0.516 RESID 112 (Y): CB 40.248 40.248 39.449 0.799 RESID 112 (Y): H 7.800 7.800 8.736 -0.936 RESID 113 (G): N 105.222 105.222 105.210 0.012 RESID 113 (G): C 171.965 171.965 173.784 -1.819 RESID 113 (G): CA 45.855 45.855 44.657 1.198 RESID 113 (G): H 6.798 6.798 7.479 -0.681 RESID 114 (Y): N 121.683 121.683 124.346 -2.663 RESID 114 (Y): HA 4.847 4.847 4.470 0.377 RESID 114 (Y): C 175.281 175.281 176.113 -0.832 RESID 114 (Y): CA 55.035 55.035 60.982 -5.947 RESID 114 (Y): CB 40.789 40.789 39.574 1.215 RESID 114 (Y): H 8.778 8.778 8.817 -0.039 RESID 115 (K): N 119.987 119.987 114.394 5.593 RESID 115 (K): HA 3.708 3.708 4.230 -0.522 RESID 115 (K): C 175.405 175.405 175.077 0.328 RESID 115 (K): CA 58.829 58.829 55.753 3.076 RESID 115 (K): CB 33.096 33.096 33.069 0.027 RESID 115 (K): H 5.401 5.401 7.733 -2.332 RESID 116 (E): N 117.051 117.051 117.257 -0.206 RESID 116 (E): HA 4.346 4.346 4.000 0.346 RESID 116 (E): C 176.393 176.393 174.751 1.642 RESID 116 (E): CA 56.627 56.627 57.548 -0.921 RESID 116 (E): CB 29.883 29.883 29.743 0.140 RESID 116 (E): H 7.583 7.583 8.326 -0.743 RESID 117 (E): N 120.060 120.060 117.027 3.033 RESID 117 (E): C 178.366 178.366 176.925 1.441 RESID 117 (E): CA 57.015 57.015 55.890 1.125 RESID 117 (E): CB 32.376 32.376 30.216 2.160 RESID 117 (E): H 8.047 8.047 7.984 0.063 RESID 118 (Q): N 121.938 121.938 123.276 -1.338 RESID 118 (Q): HA 3.957 3.957 4.326 -0.369 RESID 118 (Q): C 177.462 177.462 176.843 0.619 RESID 118 (Q): CA 59.145 59.145 58.002 1.143 RESID 118 (Q): CB 28.005 28.005 29.086 -1.081 RESID 118 (Q): H 8.911 8.911 8.923 -0.012 RESID 119 (S): N 113.126 113.126 112.951 0.175 RESID 119 (S): HA 4.057 4.057 4.602 -0.545 RESID 119 (S): C 175.998 175.998 175.152 0.846 RESID 119 (S): CA 59.581 59.581 58.678 0.903 RESID 119 (S): CB 64.139 64.139 64.246 -0.107 RESID 119 (S): H 8.433 8.433 7.925 0.508 RESID 120 (V): N 123.203 123.203 123.269 -0.066 RESID 120 (V): HA 4.023 4.023 4.091 -0.068 RESID 120 (V): C 175.262 175.262 177.171 -1.909 RESID 120 (V): CA 65.339 65.339 64.644 0.695 RESID 120 (V): CB 32.011 32.011 31.336 0.675 RESID 120 (V): H 7.206 7.206 8.237 -1.031 RESID 121 (I): N 117.668 117.668 119.969 -2.301 RESID 121 (I): HA 4.016 4.016 3.919 0.097 RESID 121 (I): C 177.206 177.206 177.055 0.151 RESID 121 (I): CA 63.076 63.076 63.405 -0.329 RESID 121 (I): CB 37.180 37.180 37.212 -0.032 RESID 121 (I): H 7.088 7.088 8.347 -1.259 RESID 122 (N): N 114.907 114.907 114.335 0.572 RESID 122 (N): HA 4.958 4.958 4.942 0.016 RESID 122 (N): C 176.159 176.159 175.548 0.611 RESID 122 (N): CA 54.155 54.155 53.416 0.739 RESID 122 (N): CB 41.071 41.071 41.915 -0.844 RESID 122 (N): H 8.628 8.628 7.905 0.723 RESID 123 (G): N 110.203 110.203 109.657 0.546 RESID 123 (G): C 173.332 173.332 172.752 0.580 RESID 123 (G): CA 44.598 44.598 44.519 0.079 RESID 123 (G): H 8.201 8.201 8.343 -0.142 RESID 124 (I): N 117.657 117.657 121.727 -4.070 RESID 124 (I): HA 4.391 4.391 4.300 0.091 RESID 124 (I): C 175.895 175.895 175.054 0.841 RESID 124 (I): CA 59.987 59.987 60.310 -0.323 RESID 124 (I): CB 41.246 41.246 39.626 1.620 RESID 124 (I): H 8.697 8.697 7.933 0.764 RESID 125 (Q): N 125.464 125.464 127.056 -1.592 RESID 125 (Q): HA 4.716 4.716 4.504 0.212 RESID 125 (Q): C 176.524 176.524 176.259 0.265 RESID 125 (Q): CA 55.350 55.350 56.132 -0.782 RESID 125 (Q): CB 30.532 30.532 29.414 1.118 RESID 125 (Q): H 8.692 8.692 8.648 0.044 RESID 126 (N): N 116.781 116.781 115.351 1.430 RESID 126 (N): HA 4.782 4.782 4.328 0.454 RESID 126 (N): C 174.174 174.174 174.637 -0.463 RESID 126 (N): CA 54.159 54.159 54.459 -0.300 RESID 126 (N): CB 37.012 37.012 37.186 -0.174 RESID 126 (N): H 7.926 7.926 8.638 -0.712 RESID 127 (K): N 118.761 118.761 121.048 -2.287 RESID 127 (K): HA 4.025 4.025 4.148 -0.123 RESID 127 (K): C 176.391 176.391 175.904 0.487 RESID 127 (K): CA 56.058 56.058 56.443 -0.385 RESID 127 (K): CB 33.075 33.075 33.205 -0.130 RESID 127 (K): H 7.157 7.157 7.599 -0.442 RESID 128 (E): N 132.000 132.000 126.440 5.560 RESID 128 (E): HA 4.391 4.391 4.419 -0.028 RESID 128 (E): C 174.446 174.446 175.666 -1.220 RESID 128 (E): CA 56.031 56.031 56.481 -0.451 RESID 128 (E): CB 30.573 30.573 30.203 0.370 RESID 128 (E): H 8.981 8.981 8.588 0.393 RESID 129 (I): N 129.425 129.425 127.877 1.548 RESID 129 (I): HA 4.120 4.120 4.272 -0.152 RESID 129 (I): C 173.679 173.679 174.491 -0.812 RESID 129 (I): CA 58.593 58.593 58.654 -0.061 RESID 129 (I): CB 36.372 36.372 39.323 -2.951 RESID 129 (I): H 8.605 8.605 8.113 0.492 RESID 130 (I): N 126.991 126.991 128.497 -1.506 RESID 130 (I): HA 4.685 4.685 4.480 0.205 RESID 130 (I): C 176.952 176.952 176.072 0.880 RESID 130 (I): CA 59.918 59.918 60.137 -0.219 RESID 130 (I): CB 39.603 39.603 38.628 0.975 RESID 130 (I): H 8.333 8.333 8.849 -0.516 RESID 131 (T): N 118.698 118.698 120.476 -1.778 RESID 131 (T): HA 5.903 5.903 5.336 0.567 RESID 131 (T): C 174.733 174.733 174.842 -0.109 RESID 131 (T): CA 58.391 58.391 60.333 -1.942 RESID 131 (T): CB 71.169 71.169 70.253 0.916 RESID 131 (T): H 9.556 9.556 8.744 0.812 RESID 132 (K): N 119.340 119.340 120.650 -1.310 RESID 132 (K): HA 4.711 4.711 4.702 0.009 RESID 132 (K): C 174.454 174.454 174.629 -0.175 RESID 132 (K): CA 54.841 54.841 55.221 -0.380 RESID 132 (K): CB 36.059 36.059 36.001 0.058 RESID 132 (K): H 8.986 8.986 8.731 0.255 RESID 133 (I): N 122.404 122.404 124.283 -1.879 RESID 133 (I): HA 5.053 5.053 4.862 0.191 RESID 133 (I): C 176.527 176.527 176.288 0.239 RESID 133 (I): CA 61.252 61.252 61.161 0.091 RESID 133 (I): CB 38.328 38.328 38.782 -0.454 RESID 133 (I): H 8.560 8.560 8.638 -0.078 RESID 134 (E): N 128.438 128.438 127.685 0.753 RESID 134 (E): HA 4.727 4.727 4.666 0.061 RESID 134 (E): C 174.467 174.467 175.131 -0.664 RESID 134 (E): CA 54.922 54.922 55.018 -0.096 RESID 134 (E): CB 34.668 34.668 33.784 0.884 RESID 134 (E): H 9.412 9.412 8.913 0.499 RESID 135 (K): N 123.027 123.027 126.462 -3.435 RESID 135 (K): HA 4.957 4.957 4.629 0.328 RESID 135 (K): C 176.433 176.433 176.453 -0.020 RESID 135 (K): CA 55.789 55.789 56.717 -0.928 RESID 135 (K): CB 33.535 33.535 32.371 1.164 RESID 135 (K): H 8.790 8.790 8.770 0.020 RESID 136 (I): N 125.979 125.979 128.188 -2.209 RESID 136 (I): HA 4.059 4.059 4.123 -0.064 RESID 136 (I): C 175.979 175.979 175.729 0.250 RESID 136 (I): CA 61.403 61.403 61.272 0.131 RESID 136 (I): CB 39.308 39.308 36.952 2.356 RESID 136 (I): H 9.023 9.023 8.787 0.236 RESID 137 (D): N 128.442 128.442 126.754 1.688 RESID 137 (D): HA 4.285 4.285 4.373 -0.088 RESID 137 (D): C 176.425 176.425 176.290 0.135 RESID 137 (D): CA 55.459 55.459 55.487 -0.028 RESID 137 (D): CB 39.833 39.833 40.206 -0.373 RESID 137 (D): H 9.394 9.394 9.204 0.190 RESID 138 (G): N 102.670 102.670 103.770 -1.100 RESID 138 (G): C 173.883 173.883 174.519 -0.636 RESID 138 (G): CA 45.635 45.635 44.954 0.681 RESID 138 (G): H 8.532 8.532 8.053 0.479 RESID 139 (T): N 118.157 118.157 121.021 -2.864 RESID 139 (T): HA 4.536 4.536 4.501 0.035 RESID 139 (T): C 172.950 172.950 173.900 -0.950 RESID 139 (T): CA 61.600 61.600 63.750 -2.150 RESID 139 (T): CB 71.414 71.414 69.209 2.205 RESID 139 (T): H 7.813 7.813 7.744 0.069 RESID 140 (E): N 123.684 123.684 128.398 -4.714 RESID 140 (E): HA 4.419 4.419 4.394 0.025 RESID 140 (E): C 175.667 175.667 175.451 0.216 RESID 140 (E): CA 57.859 57.859 56.983 0.876 RESID 140 (E): CB 31.315 31.315 29.685 1.630 RESID 140 (E): H 8.806 8.806 8.804 0.002 RESID 141 (Y): N 123.889 123.889 123.938 -0.049 RESID 141 (Y): HA 4.773 4.773 5.223 -0.450 RESID 141 (Y): C 174.941 174.941 175.441 -0.500 RESID 141 (Y): CA 57.473 57.473 57.587 -0.113 RESID 141 (Y): CB 41.317 41.317 41.928 -0.611 RESID 141 (Y): H 9.458 9.458 9.080 0.378 RESID 142 (I): N 122.580 122.580 121.007 1.573 RESID 142 (I): HA 4.879 4.879 5.161 -0.282 RESID 142 (I): C 175.246 175.246 174.457 0.789 RESID 142 (I): CA 57.969 57.969 58.741 -0.772 RESID 142 (I): CB 37.954 37.954 42.143 -4.189 RESID 142 (I): H 9.181 9.181 9.161 0.020 RESID 143 (T): N 118.894 118.894 120.185 -1.291 RESID 143 (T): HA 5.959 5.959 5.023 0.936 RESID 143 (T): C 174.140 174.140 173.120 1.020 RESID 143 (T): CA 58.448 58.448 59.362 -0.914 RESID 143 (T): CB 71.840 71.840 72.030 -0.190 RESID 143 (T): H 9.312 9.312 9.019 0.293 RESID 144 (F): N 113.633 113.633 116.493 -2.860 RESID 144 (F): HA 5.289 5.289 5.373 -0.084 RESID 144 (F): C 173.728 173.728 174.470 -0.742 RESID 144 (F): CA 56.725 56.725 56.129 0.596 RESID 144 (F): CB 41.335 41.335 41.334 0.001 RESID 144 (F): H 8.548 8.548 7.539 1.009 RESID 145 (S): N 114.684 114.684 119.636 -4.952 RESID 145 (S): HA 5.515 5.515 4.570 0.945 RESID 145 (S): C 174.934 174.934 174.893 0.041 RESID 145 (S): CA 57.356 57.356 58.704 -1.348 RESID 145 (S): CB 65.118 65.118 63.489 1.629 RESID 145 (S): H 8.425 8.425 8.387 0.038 RESID 146 (G): N 111.303 111.303 113.292 -1.989 RESID 146 (G): C 173.182 173.182 173.566 -0.384 RESID 146 (G): CA 43.956 43.956 43.911 0.045 RESID 146 (G): H 9.069 9.069 8.348 0.721 RESID 147 (D): N 127.236 127.236 119.621 7.615 RESID 147 (D): HA 4.932 4.932 4.500 0.432 RESID 147 (D): C 175.280 175.280 176.010 -0.730 RESID 147 (D): CA 52.141 52.141 54.646 -2.505 RESID 147 (D): CB 45.216 45.216 42.477 2.739 RESID 147 (D): H 10.227 10.227 8.651 1.576 RESID 148 (K): N 118.854 118.854 121.707 -2.853 RESID 148 (K): HA 4.443 4.443 4.709 -0.266 RESID 148 (K): C 176.246 176.246 176.655 -0.409 RESID 148 (K): CA 56.733 56.733 55.317 1.416 RESID 148 (K): CB 33.737 33.737 32.513 1.224 RESID 148 (K): H 8.313 8.313 8.515 -0.202 RESID 149 (I): N 122.932 122.932 121.939 0.993 RESID 149 (I): HA 4.291 4.291 4.061 0.230 RESID 149 (I): C 177.632 177.632 175.178 2.454 RESID 149 (I): CA 59.410 59.410 60.522 -1.112 RESID 149 (I): CB 37.690 37.690 38.574 -0.884 RESID 149 (I): H 8.252 8.252 7.934 0.318 RESID 150 (K): N 128.757 128.757 122.465 6.292 RESID 150 (K): HA 3.986 3.986 4.163 -0.177 RESID 150 (K): C 176.862 176.862 178.611 -1.749 RESID 150 (K): CA 58.351 58.351 58.128 0.223 RESID 150 (K): CB 32.996 32.996 33.078 -0.082 RESID 150 (K): H 8.880 8.880 8.463 0.417 RESID 151 (N): N 117.661 117.661 117.269 0.392 RESID 151 (N): HA 4.463 4.463 4.542 -0.079 RESID 151 (N): C 174.654 174.654 176.654 -2.000 RESID 151 (N): CA 54.591 54.591 55.476 -0.885 RESID 151 (N): CB 37.578 37.578 38.301 -0.723 RESID 151 (N): H 9.036 9.036 8.542 0.494 RESID 152 (S): N 112.891 112.891 113.373 -0.482 RESID 152 (S): HA 4.697 4.697 4.426 0.271 RESID 152 (S): C 175.168 175.168 174.876 0.292 RESID 152 (S): CA 57.309 57.309 59.809 -2.500 RESID 152 (S): CB 64.910 64.910 63.689 1.221 RESID 152 (S): H 7.879 7.879 8.203 -0.324 RESID 153 (G): N 112.014 112.014 108.294 3.720 RESID 153 (G): C 174.526 174.526 173.065 1.461 RESID 153 (G): CA 46.764 46.764 45.073 1.691 RESID 153 (G): H 8.666 8.666 8.085 0.581 RESID 154 (D): N 120.149 120.149 121.301 -1.152 RESID 154 (D): HA 4.523 4.523 4.870 -0.347 RESID 154 (D): C 175.522 175.522 175.518 0.004 RESID 154 (D): CA 54.241 54.241 53.522 0.719 RESID 154 (D): CB 40.872 40.872 42.026 -1.154 RESID 154 (D): H 8.466 8.466 8.580 -0.114 RESID 155 (K): N 120.808 120.808 119.178 1.630 RESID 155 (K): HA 4.328 4.328 4.479 -0.151 RESID 155 (K): C 175.608 175.608 175.331 0.277 RESID 155 (K): CA 56.149 56.149 55.001 1.148 RESID 155 (K): CB 33.722 33.722 33.588 0.134 RESID 155 (K): H 7.734 7.734 8.239 -0.505 RESID 156 (V): N 116.562 116.562 114.069 2.493 RESID 156 (V): HA 4.750 4.750 4.856 -0.106 RESID 156 (V): C 175.889 175.889 175.614 0.275 RESID 156 (V): CA 59.173 59.173 58.862 0.311 RESID 156 (V): CB 34.912 34.912 34.012 0.900 RESID 156 (V): H 7.950 7.950 8.098 -0.148 RESID 157 (A): N 125.977 125.977 127.349 -1.372 RESID 157 (A): HA 4.167 4.167 4.149 0.018 RESID 157 (A): C 176.522 176.522 176.201 0.321 RESID 157 (A): CA 52.288 52.288 52.154 0.134 RESID 157 (A): CB 20.406 20.406 19.084 1.322 RESID 157 (A): H 7.906 7.906 8.589 -0.683 RESID 158 (E): N 120.197 120.197 124.490 -4.293 RESID 158 (E): HA 4.903 4.903 5.187 -0.284 RESID 158 (E): C 173.637 173.637 175.475 -1.838 RESID 158 (E): CA 56.047 56.047 54.530 1.517 RESID 158 (E): CB 35.003 35.003 33.530 1.473 RESID 158 (E): H 7.937 7.937 8.154 -0.217 RESID 159 (Y): N 118.334 118.334 121.281 -2.947 RESID 159 (Y): HA 5.565 5.565 5.326 0.239 RESID 159 (Y): C 174.450 174.450 174.050 0.400 RESID 159 (Y): CA 57.720 57.720 56.583 1.137 RESID 159 (Y): CB 43.959 43.959 43.409 0.550 RESID 159 (Y): H 8.459 8.459 7.814 0.645 RESID 160 (A): N 118.556 118.556 120.974 -2.418 RESID 160 (A): HA 5.504 5.504 5.308 0.196 RESID 160 (A): C 176.345 176.345 175.298 1.047 RESID 160 (A): CA 50.694 50.694 50.535 0.159 RESID 160 (A): CB 22.957 22.957 21.926 1.031 RESID 160 (A): H 8.280 8.280 8.876 -0.596 RESID 161 (I): N 120.632 120.632 122.541 -1.909 RESID 161 (I): HA 4.499 4.499 4.633 -0.134 RESID 161 (I): C 174.583 174.583 175.323 -0.740 RESID 161 (I): CA 60.379 60.379 59.841 0.538 RESID 161 (I): CB 43.741 43.741 42.334 1.407 RESID 161 (I): H 9.219 9.219 8.986 0.233 RESID 162 (S): N 124.538 124.538 122.290 2.248 RESID 162 (S): HA 3.306 3.306 3.686 -0.380 RESID 162 (S): C 175.098 175.098 175.653 -0.555 RESID 162 (S): CA 59.065 59.065 58.493 0.572 RESID 162 (S): CB 62.811 62.811 62.294 0.517 RESID 162 (S): H 9.562 9.562 8.840 0.722 RESID 163 (L): N 130.239 130.239 128.353 1.886 RESID 163 (L): HA 4.091 4.091 4.016 0.075 RESID 163 (L): C 178.459 178.459 177.949 0.510 RESID 163 (L): CA 57.766 57.766 57.758 0.008 RESID 163 (L): CB 42.654 42.654 41.974 0.680 RESID 163 (L): H 8.248 8.248 8.177 0.071 RESID 164 (E): N 118.517 118.517 117.728 0.789 RESID 164 (E): HA 3.839 3.839 3.945 -0.106 RESID 164 (E): C 179.254 179.254 178.953 0.301 RESID 164 (E): CA 59.285 59.285 59.435 -0.150 RESID 164 (E): CB 29.291 29.291 29.279 0.012 RESID 164 (E): H 8.652 8.652 7.793 0.859 RESID 165 (E): N 117.450 117.450 119.013 -1.563 RESID 165 (E): HA 3.904 3.904 4.151 -0.247 RESID 165 (E): C 179.324 179.324 178.607 0.717 RESID 165 (E): CA 59.294 59.294 57.624 1.670 RESID 165 (E): CB 30.232 30.232 29.748 0.484 RESID 165 (E): H 7.339 7.339 7.614 -0.275 RESID 166 (L): N 120.525 120.525 120.460 0.065 RESID 166 (L): HA 3.781 3.781 4.001 -0.220 RESID 166 (L): C 178.581 178.581 178.872 -0.291 RESID 166 (L): CA 58.558 58.558 57.948 0.610 RESID 166 (L): CB 41.547 41.547 41.938 -0.391 RESID 166 (L): H 7.582 7.582 8.262 -0.680 RESID 167 (K): N 118.242 118.242 119.043 -0.801 RESID 167 (K): HA 3.701 3.701 3.801 -0.100 RESID 167 (K): C 178.673 178.673 178.516 0.157 RESID 167 (K): CA 60.131 60.131 59.852 0.279 RESID 167 (K): CB 32.475 32.475 32.072 0.403 RESID 167 (K): H 8.759 8.759 7.797 0.962 RESID 168 (K): N 115.185 115.185 117.205 -2.020 RESID 168 (K): HA 3.900 3.900 3.998 -0.098 RESID 168 (K): C 176.750 176.750 177.866 -1.116 RESID 168 (K): CA 58.332 58.332 58.579 -0.247 RESID 168 (K): CB 32.509 32.509 32.198 0.311 RESID 168 (K): H 7.492 7.492 7.775 -0.283 RESID 169 (N): N 113.491 113.491 113.987 -0.496 RESID 169 (N): HA 4.272 4.272 4.477 -0.205 RESID 169 (N): C 174.680 174.680 175.256 -0.576 RESID 169 (N): CA 54.678 54.678 53.508 1.170 RESID 169 (N): CB 40.335 40.335 39.677 0.658 RESID 169 (N): H 6.740 6.740 7.772 -1.032 RESID 170 (L): N 119.584 119.584 121.126 -1.542 RESID 170 (L): HA 4.107 4.107 4.359 -0.252 RESID 170 (L): C 173.992 173.992 176.526 -2.534 RESID 170 (L): CA 54.219 54.219 55.841 -1.622 RESID 170 (L): CB 41.488 41.488 42.732 -1.244 RESID 170 (L): H 7.686 7.686 7.327 0.359 N HA C CA CB H RESID 23 (H): 0.912 -0.895 1.216 2.595 -0.995 0.140 RESID 24 (T): 3.934 -0.384 0.316 -0.443 0.039 -0.098 RESID 25 (S): -0.389 -0.475 1.152 0.610 -0.755 -0.214 RESID 26 (Y): 3.168 -0.398 1.642 1.037 -1.666 0.213 RESID 27 (D): -1.778 -0.230 1.037 0.335 -2.034 -0.448 RESID 28 (E): 0.611 -0.180 1.167 0.233 0.052 -0.269 RESID 29 (Q): -3.794 -0.172 2.181 1.282 -1.146 -0.255 RESID 30 (S): 1.271 -0.435 0.406 0.235 0.249 -0.323 RESID 31 (S): -2.484 -0.266 -0.093 0.430 -0.923 -0.421 RESID 32 (G): 0.043 ----- 0.660 0.132 ----- 0.323 RESID 33 (E): 0.106 -0.343 0.081 0.863 -0.444 -0.022 RESID 34 (S): 0.821 -0.136 0.978 0.248 -0.386 -0.031 RESID 35 (K): 2.359 -0.231 0.613 0.430 -0.950 0.036 RESID 36 (V): 1.752 -0.434 1.008 0.388 1.470 -0.201 RESID 37 (K): 4.911 -0.411 0.331 0.469 -0.762 0.676 RESID 38 (K): 4.001 -0.148 0.623 0.218 -0.910 0.123 RESID 39 (I): 0.906 -0.018 -1.449 0.376 -0.481 -0.110 RESID 40 (E): 2.632 0.410 -1.982 -2.682 2.119 0.668 RESID 41 (F): 1.771 0.059 -4.455 -0.437 0.946 0.380 RESID 42 (S): 0.032 0.093 0.508 -1.049 0.660 0.779 RESID 43 (K): 3.264 0.256 -0.251 1.194 -1.037 0.872 RESID 44 (F): 2.697 -0.001 -1.616 -0.060 -0.579 -0.317 RESID 45 (T): -2.342 0.248 0.038 -0.469 0.542 0.100 RESID 46 (V): -2.040 0.109 -0.511 -0.129 0.158 0.714 RESID 47 (K): 0.906 0.600 0.196 -1.261 -0.532 0.148 RESID 48 (I): 0.461 0.524 -0.060 -1.425 1.270 0.751 RESID 49 (K): 1.027 -0.043 0.622 1.055 0.758 0.354 RESID 50 (N): -0.593 0.328 -0.341 -0.663 0.054 -0.023 RESID 51 (K): -0.151 0.322 0.776 -0.755 1.069 -0.745 RESID 52 (D): -1.446 0.024 0.304 -2.489 -1.019 0.020 RESID 53 (K): -3.985 -0.032 0.431 0.237 -0.413 -0.308 RESID 54 (S): 2.722 -0.071 -0.478 1.050 0.454 0.401 RESID 55 (G): -0.612 ----- 0.229 -0.206 ----- 0.147 RESID 56 (N): 0.426 0.002 0.427 0.171 0.708 0.503 RESID 57 (W): -1.605 -0.078 -0.105 0.055 0.186 0.007 RESID 58 (T): -0.836 -0.004 -0.329 -0.317 -0.145 0.431 RESID 59 (D): -1.447 -0.009 -0.036 1.872 -1.023 -0.083 RESID 60 (L): 0.961 0.208 -0.095 1.343 -1.218 0.347 RESID 61 (G): -1.564 ----- -0.987 1.171 ----- -0.229 RESID 62 (D): 3.088 0.043 -0.534 -0.756 -1.300 0.992 RESID 63 (L): 0.261 0.342 -0.626 -0.628 -0.004 0.610 RESID 64 (V): -1.190 0.193 0.336 -1.094 2.280 0.318 RESID 65 (V): 0.823 -0.062 -0.989 0.314 0.415 0.129 RESID 66 (R): -3.537 0.486 -0.384 -0.122 2.291 -0.430 RESID 67 (K): -1.737 0.089 0.227 0.294 -0.039 0.365 RESID 68 (E): 4.783 0.290 -1.938 -1.127 1.357 0.337 RESID 69 (E): 0.500 -0.321 -0.268 0.459 -0.704 -0.034 RESID 70 (N): -5.400 0.108 0.099 -0.604 1.514 -0.401 RESID 71 (G): 2.336 ----- 1.048 0.386 ----- 1.214 RESID 72 (I): 0.499 0.137 -0.474 -0.502 1.943 0.264 RESID 73 (D): 0.937 0.133 0.245 0.899 0.157 0.111 RESID 74 (T): -1.611 0.325 0.188 -0.897 -0.617 -0.192 RESID 75 (G): 2.878 ----- -0.984 -0.547 ----- 0.668 RESID 76 (L): -0.185 0.228 0.047 -0.910 1.585 0.096 RESID 77 (N): 1.305 0.596 -0.052 -1.029 -0.445 0.048 RESID 78 (A): -0.142 0.118 0.291 0.562 3.780 0.344 RESID 79 (G): 1.107 ----- -0.011 0.780 ----- 1.234 RESID 80 (G): -2.268 ----- -0.083 0.725 ----- 0.444 RESID 81 (H): 0.185 -0.168 0.651 0.006 1.440 0.372 RESID 82 (S): 0.868 -0.007 0.544 -0.449 -1.717 -0.376 RESID 83 (A): 2.271 -0.050 0.542 -0.775 1.253 -0.707 RESID 84 (T): 1.521 -0.070 -1.265 0.893 0.491 0.046 RESID 85 (F): 5.866 0.389 2.384 0.775 -1.742 1.117 RESID 86 (F): 0.610 0.279 0.076 1.506 0.381 -0.143 RESID 87 (S): 1.598 0.272 -0.063 -0.376 0.332 0.086 RESID 88 (L): 1.015 0.020 -0.030 1.684 -0.462 0.136 RESID 89 (E): 1.594 0.179 -0.459 0.397 1.394 0.215 RESID 90 (E): -0.781 -0.045 -0.039 -0.730 -0.004 -0.551 RESID 91 (E): -1.293 -0.014 -0.495 0.734 -0.150 0.452 RESID 92 (V): 1.509 0.139 -0.749 -0.249 0.600 0.009 RESID 93 (V): -0.719 -0.325 -0.984 0.427 0.288 0.085 RESID 94 (N): 1.052 -0.044 0.992 0.881 -0.221 -0.406 RESID 95 (N): 0.125 0.198 -1.228 0.250 1.136 0.652 RESID 96 (F): -0.846 -1.008 -2.147 -0.276 -0.155 -0.032 RESID 97 (V): -2.252 -0.255 -0.426 0.498 0.632 -0.009 RESID 98 (K): 0.110 -0.257 -0.633 -0.038 -0.063 -0.296 RESID 99 (V): 1.630 -0.479 2.616 0.238 -0.022 0.892 RESID 100 (M): 0.413 -0.092 -2.099 -2.417 -2.194 0.228 RESID 101 (T): -9.965 -0.000 0.405 -1.624 0.389 -0.791 RESID 102 (E): -4.228 0.005 1.605 0.774 -0.192 -0.466 RESID 103 (G): 2.110 ----- -2.046 -1.445 ----- 0.402 RESID 104 (G): 0.767 ----- -0.191 -0.169 ----- 0.057 RESID 105 (S): -0.076 0.473 0.525 -1.050 1.372 0.586 RESID 106 (F): -5.156 0.036 -3.059 -0.194 -1.525 0.331 RESID 107 (K): -1.344 -0.386 -0.666 -0.424 0.433 -0.408 RESID 108 (T): 1.997 -0.171 -0.727 0.686 -1.841 -0.601 RESID 109 (S): -1.522 0.345 2.104 -1.959 -0.792 0.111 RESID 110 (L): 6.132 -0.253 -0.046 0.617 0.163 -0.895 RESID 111 (Y): 1.262 -0.482 -1.253 1.054 0.989 0.148 RESID 112 (Y): -3.277 -0.001 -0.067 -0.516 0.799 -0.936 RESID 113 (G): 0.012 ----- -1.819 1.198 ----- -0.681 RESID 114 (Y): -2.663 0.377 -0.832 -5.947 1.215 -0.039 RESID 115 (K): 5.593 -0.522 0.328 3.076 0.027 -2.332 RESID 116 (E): -0.206 0.346 1.642 -0.921 0.140 -0.743 RESID 117 (E): 3.033 ----- 1.441 1.125 2.160 0.063 RESID 118 (Q): -1.338 -0.369 0.619 1.143 -1.081 -0.012 RESID 119 (S): 0.175 -0.545 0.846 0.903 -0.107 0.508 RESID 120 (V): -0.066 -0.068 -1.909 0.695 0.675 -1.031 RESID 121 (I): -2.301 0.097 0.151 -0.329 -0.032 -1.259 RESID 122 (N): 0.572 0.016 0.611 0.739 -0.844 0.723 RESID 123 (G): 0.546 ----- 0.580 0.079 ----- -0.142 RESID 124 (I): -4.070 0.091 0.841 -0.323 1.620 0.764 RESID 125 (Q): -1.592 0.212 0.265 -0.782 1.118 0.044 RESID 126 (N): 1.430 0.454 -0.463 -0.300 -0.174 -0.712 RESID 127 (K): -2.287 -0.123 0.487 -0.385 -0.130 -0.442 RESID 128 (E): 5.560 -0.028 -1.220 -0.451 0.370 0.393 RESID 129 (I): 1.548 -0.152 -0.812 -0.061 -2.951 0.492 RESID 130 (I): -1.506 0.205 0.880 -0.219 0.975 -0.516 RESID 131 (T): -1.778 0.567 -0.109 -1.942 0.916 0.812 RESID 132 (K): -1.310 0.009 -0.175 -0.380 0.058 0.255 RESID 133 (I): -1.879 0.191 0.239 0.091 -0.454 -0.078 RESID 134 (E): 0.753 0.061 -0.664 -0.096 0.884 0.499 RESID 135 (K): -3.435 0.328 -0.020 -0.928 1.164 0.020 RESID 136 (I): -2.209 -0.064 0.250 0.131 2.356 0.236 RESID 137 (D): 1.688 -0.088 0.135 -0.028 -0.373 0.190 RESID 138 (G): -1.100 ----- -0.636 0.681 ----- 0.479 RESID 139 (T): -2.864 0.035 -0.950 -2.150 2.205 0.069 RESID 140 (E): -4.714 0.025 0.216 0.876 1.630 0.002 RESID 141 (Y): -0.049 -0.450 -0.500 -0.113 -0.611 0.378 RESID 142 (I): 1.573 -0.282 0.789 -0.772 -4.189 0.020 RESID 143 (T): -1.291 0.936 1.020 -0.914 -0.190 0.293 RESID 144 (F): -2.860 -0.084 -0.742 0.596 0.001 1.009 RESID 145 (S): -4.952 0.945 0.041 -1.348 1.629 0.038 RESID 146 (G): -1.989 ----- -0.384 0.045 ----- 0.721 RESID 147 (D): 7.615 0.432 -0.730 -2.505 2.739 1.576 RESID 148 (K): -2.853 -0.266 -0.409 1.416 1.224 -0.202 RESID 149 (I): 0.993 0.230 2.454 -1.112 -0.884 0.318 RESID 150 (K): 6.292 -0.177 -1.749 0.223 -0.082 0.417 RESID 151 (N): 0.392 -0.079 -2.000 -0.885 -0.723 0.494 RESID 152 (S): -0.482 0.271 0.292 -2.500 1.221 -0.324 RESID 153 (G): 3.720 ----- 1.461 1.691 ----- 0.581 RESID 154 (D): -1.152 -0.347 0.004 0.719 -1.154 -0.114 RESID 155 (K): 1.630 -0.151 0.277 1.148 0.134 -0.505 RESID 156 (V): 2.493 -0.106 0.275 0.311 0.900 -0.148 RESID 157 (A): -1.372 0.018 0.321 0.134 1.322 -0.683 RESID 158 (E): -4.293 -0.284 -1.838 1.517 1.473 -0.217 RESID 159 (Y): -2.947 0.239 0.400 1.137 0.550 0.645 RESID 160 (A): -2.418 0.196 1.047 0.159 1.031 -0.596 RESID 161 (I): -1.909 -0.134 -0.740 0.538 1.407 0.233 RESID 162 (S): 2.248 -0.380 -0.555 0.572 0.517 0.722 RESID 163 (L): 1.886 0.075 0.510 0.008 0.680 0.071 RESID 164 (E): 0.789 -0.106 0.301 -0.150 0.012 0.859 RESID 165 (E): -1.563 -0.247 0.717 1.670 0.484 -0.275 RESID 166 (L): 0.065 -0.220 -0.291 0.610 -0.391 -0.680 RESID 167 (K): -0.801 -0.100 0.157 0.279 0.403 0.962 RESID 168 (K): -2.020 -0.098 -1.116 -0.247 0.311 -0.283 RESID 169 (N): -0.496 -0.205 -0.576 1.170 0.658 -1.032 RESID 170 (L): -1.542 -0.252 -2.534 -1.622 -1.244 0.359 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 149 Average Difference: -0.010 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 162 Average Difference: -0.016 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 149 Average Difference: 0.067 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 149 Average Difference: 0.017 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 135 Average Difference: -0.188 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 149 Average Difference: -0.080 +/- 0.540 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 122.502 -0.844 RESID 22 (I): HA 4.102 4.102 4.196 -0.094 RESID 22 (I): C 175.789 175.789 176.263 -0.474 RESID 22 (I): CA 61.047 61.047 62.190 -1.143 RESID 22 (I): CB 38.686 38.686 37.963 0.723 RESID 22 (I): H 8.103 8.103 8.644 -0.541 RESID 23 (H): N 122.480 122.480 117.525 4.955 RESID 23 (H): HA 3.938 3.938 4.981 -1.043 RESID 23 (H): C 174.955 174.955 173.876 1.079 RESID 23 (H): CA 57.516 57.516 54.901 2.615 RESID 23 (H): CB 30.708 30.708 31.291 -0.584 RESID 23 (H): H 8.341 8.341 7.438 0.903 RESID 24 (T): N 117.908 117.908 113.393 4.515 RESID 24 (T): HA 4.341 4.341 4.452 -0.111 RESID 24 (T): C 174.238 174.238 174.175 0.063 RESID 24 (T): CA 61.563 61.563 60.813 0.750 RESID 24 (T): CB 70.142 70.142 70.389 -0.247 RESID 24 (T): H 8.413 8.413 8.302 0.111 RESID 25 (S): N 117.761 117.761 119.003 -1.242 RESID 25 (S): HA 4.414 4.414 4.819 -0.405 RESID 25 (S): C 174.211 174.211 174.105 0.106 RESID 25 (S): CA 58.373 58.373 57.687 0.686 RESID 25 (S): CB 63.763 63.763 64.971 -1.208 RESID 25 (S): H 8.363 8.363 8.467 -0.104 RESID 26 (Y): N 122.174 122.174 123.721 -1.547 RESID 26 (Y): HA 4.515 4.515 4.251 0.264 RESID 26 (Y): C 175.548 175.548 176.178 -0.630 RESID 26 (Y): CA 58.225 58.225 60.060 -1.835 RESID 26 (Y): CB 38.624 38.624 38.618 0.006 RESID 26 (Y): H 8.183 8.183 8.775 -0.592 RESID 27 (D): N 121.396 121.396 120.925 0.471 RESID 27 (D): HA 4.524 4.524 4.682 -0.158 RESID 27 (D): C 176.236 176.236 175.582 0.654 RESID 27 (D): CA 54.333 54.333 54.617 -0.284 RESID 27 (D): CB 41.282 41.282 39.875 1.407 RESID 27 (D): H 8.141 8.141 8.190 -0.049 RESID 28 (E): N 121.436 121.436 122.620 -1.184 RESID 28 (E): HA 4.167 4.167 4.481 -0.314 RESID 28 (E): C 176.890 176.890 175.143 1.747 RESID 28 (E): CA 57.175 57.175 55.977 1.198 RESID 28 (E): CB 30.065 30.065 31.094 -1.029 RESID 28 (E): H 8.246 8.246 8.268 -0.022 RESID 29 (Q): N 120.268 120.268 123.187 -2.919 RESID 29 (Q): HA 4.314 4.314 4.621 -0.307 RESID 29 (Q): C 176.375 176.375 175.163 1.212 RESID 29 (Q): CA 56.269 56.269 55.629 0.640 RESID 29 (Q): CB 29.196 29.196 29.565 -0.369 RESID 29 (Q): H 8.338 8.338 8.840 -0.502 RESID 30 (S): N 116.345 116.345 117.337 -0.992 RESID 30 (S): HA 4.423 4.423 4.424 -0.001 RESID 30 (S): C 174.837 174.837 173.927 0.910 RESID 30 (S): CA 58.527 58.527 58.220 0.307 RESID 30 (S): CB 63.711 63.711 64.388 -0.677 RESID 30 (S): H 8.237 8.237 8.798 -0.561 RESID 31 (S): N 117.653 117.653 115.430 2.223 RESID 31 (S): HA 4.428 4.428 4.673 -0.245 RESID 31 (S): C 175.167 175.167 174.538 0.629 RESID 31 (S): CA 58.667 58.667 58.148 0.519 RESID 31 (S): CB 63.791 63.791 63.765 0.026 RESID 31 (S): H 8.316 8.316 9.012 -0.696 RESID 32 (G): N 110.668 110.668 108.988 1.680 RESID 32 (G): C 174.269 174.269 172.569 1.700 RESID 32 (G): CA 45.428 45.428 44.724 0.704 RESID 32 (G): H 8.376 8.376 8.171 0.205 RESID 33 (E): N 120.671 120.671 119.213 1.458 RESID 33 (E): HA 4.266 4.266 4.623 -0.357 RESID 33 (E): C 176.648 176.648 176.401 0.247 RESID 33 (E): CA 56.632 56.632 55.611 1.021 RESID 33 (E): CB 30.338 30.338 31.576 -1.238 RESID 33 (E): H 8.237 8.237 8.505 -0.268 RESID 34 (S): N 116.984 116.984 116.042 0.942 RESID 34 (S): HA 4.381 4.381 4.356 0.025 RESID 34 (S): C 174.615 174.615 174.867 -0.252 RESID 34 (S): CA 58.433 58.433 58.616 -0.183 RESID 34 (S): CB 63.598 63.598 63.671 -0.073 RESID 34 (S): H 8.366 8.366 8.288 0.078 RESID 35 (K): N 123.586 123.586 124.928 -1.342 RESID 35 (K): HA 4.321 4.321 4.544 -0.223 RESID 35 (K): C 176.366 176.366 176.547 -0.181 RESID 35 (K): CA 56.170 56.170 55.759 0.411 RESID 35 (K): CB 32.986 32.986 32.183 0.803 RESID 35 (K): H 8.329 8.329 8.643 -0.314 RESID 36 (V): N 121.344 121.344 119.840 1.504 RESID 36 (V): HA 4.015 4.015 4.157 -0.142 RESID 36 (V): C 175.747 175.747 175.840 -0.093 RESID 36 (V): CA 62.238 62.238 62.004 0.234 RESID 36 (V): CB 32.774 32.774 29.948 2.826 RESID 36 (V): H 8.030 8.030 8.427 -0.397 RESID 37 (K): N 126.769 126.769 122.167 4.602 RESID 37 (K): HA 4.281 4.281 4.413 -0.132 RESID 37 (K): C 175.867 175.867 176.129 -0.262 RESID 37 (K): CA 56.033 56.033 55.768 0.265 RESID 37 (K): CB 33.117 33.117 34.158 -1.041 RESID 37 (K): H 8.378 8.378 7.765 0.613 RESID 38 (K): N 124.778 124.778 120.001 4.777 RESID 38 (K): HA 4.317 4.317 4.169 0.148 RESID 38 (K): C 176.011 176.011 176.431 -0.420 RESID 38 (K): CA 56.002 56.002 56.336 -0.334 RESID 38 (K): CB 33.440 33.440 32.242 1.198 RESID 38 (K): H 8.401 8.401 8.177 0.224 RESID 39 (I): N 123.440 123.440 122.826 0.614 RESID 39 (I): HA 4.209 4.209 4.120 0.089 RESID 39 (I): C 176.063 176.063 177.633 -1.570 RESID 39 (I): CA 60.170 60.170 60.184 -0.014 RESID 39 (I): CB 37.911 37.911 37.362 0.549 RESID 39 (I): H 8.314 8.314 8.237 0.077 RESID 40 (E): N 126.731 126.731 126.403 0.328 RESID 40 (E): HA 4.370 4.370 4.158 0.212 RESID 40 (E): C 176.397 176.397 178.417 -2.020 RESID 40 (E): CA 56.399 56.399 58.808 -2.409 RESID 40 (E): CB 31.460 31.460 29.596 1.863 RESID 40 (E): H 9.424 9.424 8.923 0.501 RESID 41 (F): N 119.386 119.386 119.427 -0.041 RESID 41 (F): HA 4.724 4.724 4.436 0.288 RESID 41 (F): C 173.027 173.027 177.170 -4.143 RESID 41 (F): CA 57.370 57.370 58.790 -1.420 RESID 41 (F): CB 39.458 39.458 38.451 1.007 RESID 41 (F): H 8.032 8.032 8.415 -0.383 RESID 42 (S): N 114.993 114.993 113.747 1.246 RESID 42 (S): HA 4.608 4.608 4.264 0.344 RESID 42 (S): C 174.066 174.066 174.372 -0.306 RESID 42 (S): CA 58.585 58.585 60.762 -2.177 RESID 42 (S): CB 64.154 64.154 63.702 0.452 RESID 42 (S): H 8.968 8.968 8.189 0.779 RESID 43 (K): N 121.540 121.540 117.964 3.576 RESID 43 (K): HA 5.561 5.561 5.142 0.419 RESID 43 (K): C 174.981 174.981 174.477 0.504 RESID 43 (K): CA 55.952 55.952 55.045 0.907 RESID 43 (K): CB 34.829 34.829 35.928 -1.099 RESID 43 (K): H 8.154 8.154 7.941 0.213 RESID 44 (F): N 120.529 120.529 114.628 5.901 RESID 44 (F): HA 5.003 5.003 4.939 0.064 RESID 44 (F): C 171.621 171.621 173.316 -1.695 RESID 44 (F): CA 56.626 56.626 57.034 -0.408 RESID 44 (F): CB 41.101 41.101 41.490 -0.389 RESID 44 (F): H 8.627 8.627 8.419 0.208 RESID 45 (T): N 115.105 115.105 117.807 -2.702 RESID 45 (T): HA 5.436 5.436 5.330 0.106 RESID 45 (T): C 173.915 173.915 174.238 -0.323 RESID 45 (T): CA 60.837 60.837 61.189 -0.352 RESID 45 (T): CB 71.049 71.049 70.588 0.461 RESID 45 (T): H 8.543 8.543 8.435 0.108 RESID 46 (V): N 119.111 119.111 118.456 0.655 RESID 46 (V): HA 4.863 4.863 4.637 0.226 RESID 46 (V): C 174.146 174.146 174.814 -0.668 RESID 46 (V): CA 58.535 58.535 58.886 -0.351 RESID 46 (V): CB 35.375 35.375 34.248 1.127 RESID 46 (V): H 9.026 9.026 8.566 0.460 RESID 47 (K): N 122.674 122.674 120.689 1.985 RESID 47 (K): HA 4.841 4.841 4.366 0.475 RESID 47 (K): C 176.640 176.640 176.319 0.321 RESID 47 (K): CA 56.289 56.289 57.050 -0.761 RESID 47 (K): CB 32.381 32.381 32.921 -0.540 RESID 47 (K): H 8.704 8.704 8.485 0.219 RESID 48 (I): N 120.567 120.567 120.114 0.453 RESID 48 (I): HA 5.294 5.294 4.769 0.525 RESID 48 (I): C 173.674 173.674 173.721 -0.047 RESID 48 (I): CA 59.008 59.008 60.344 -1.336 RESID 48 (I): CB 43.394 43.394 42.086 1.308 RESID 48 (I): H 8.766 8.766 7.949 0.817 RESID 49 (K): N 127.284 127.284 126.557 0.727 RESID 49 (K): HA 5.196 5.196 5.232 -0.036 RESID 49 (K): C 175.526 175.526 174.917 0.609 RESID 49 (K): CA 55.400 55.400 54.252 1.148 RESID 49 (K): CB 37.556 37.556 36.640 0.916 RESID 49 (K): H 9.294 9.294 9.016 0.278 RESID 50 (N): N 117.843 117.843 118.413 -0.570 RESID 50 (N): HA 5.855 5.855 5.545 0.310 RESID 50 (N): C 173.939 173.939 174.345 -0.406 RESID 50 (N): CA 51.276 51.276 52.070 -0.794 RESID 50 (N): CB 42.636 42.636 42.700 -0.064 RESID 50 (N): H 9.292 9.292 9.330 -0.038 RESID 51 (K): N 120.763 120.763 121.539 -0.776 RESID 51 (K): HA 4.360 4.360 3.915 0.445 RESID 51 (K): C 176.971 176.971 176.020 0.951 RESID 51 (K): CA 55.522 55.522 56.624 -1.102 RESID 51 (K): CB 33.837 33.837 32.435 1.402 RESID 51 (K): H 7.272 7.272 8.122 -0.850 RESID 52 (D): N 124.813 124.813 126.656 -1.843 RESID 52 (D): HA 4.494 4.494 4.480 0.014 RESID 52 (D): C 178.348 178.348 177.950 0.398 RESID 52 (D): CA 52.399 52.399 55.200 -2.801 RESID 52 (D): CB 41.332 41.332 42.419 -1.087 RESID 52 (D): H 8.619 8.619 8.522 0.097 RESID 53 (K): N 117.379 117.379 120.168 -2.789 RESID 53 (K): HA 4.006 4.006 4.068 -0.062 RESID 53 (K): C 177.515 177.515 177.057 0.458 RESID 53 (K): CA 58.901 58.901 58.625 0.276 RESID 53 (K): CB 31.852 31.852 32.361 -0.509 RESID 53 (K): H 8.288 8.288 8.630 -0.342 RESID 54 (S): N 115.138 115.138 112.880 2.258 RESID 54 (S): HA 4.451 4.451 4.569 -0.118 RESID 54 (S): C 173.965 173.965 174.271 -0.306 RESID 54 (S): CA 58.442 58.442 57.683 0.759 RESID 54 (S): CB 63.953 63.953 63.442 0.511 RESID 54 (S): H 8.060 8.060 7.644 0.416 RESID 55 (G): N 108.958 108.958 109.661 -0.703 RESID 55 (G): C 173.128 173.128 172.796 0.332 RESID 55 (G): CA 45.019 45.019 45.218 -0.199 RESID 55 (G): H 7.965 7.965 7.804 0.161 RESID 56 (N): N 119.113 119.113 118.395 0.718 RESID 56 (N): HA 4.671 4.671 4.700 -0.029 RESID 56 (N): C 175.110 175.110 174.579 0.531 RESID 56 (N): CA 51.917 51.917 51.729 0.188 RESID 56 (N): CB 39.826 39.826 39.110 0.716 RESID 56 (N): H 8.140 8.140 7.859 0.281 RESID 57 (W): N 123.338 123.338 125.537 -2.199 RESID 57 (W): HA 4.710 4.710 4.726 -0.016 RESID 57 (W): C 176.939 176.939 176.833 0.106 RESID 57 (W): CA 57.354 57.354 57.441 -0.086 RESID 57 (W): CB 30.127 30.127 29.770 0.357 RESID 57 (W): H 8.585 8.585 8.620 -0.035 RESID 58 (T): N 119.326 119.326 120.132 -0.806 RESID 58 (T): HA 4.672 4.672 4.680 -0.008 RESID 58 (T): C 172.866 172.866 173.302 -0.436 RESID 58 (T): CA 60.382 60.382 60.622 -0.240 RESID 58 (T): CB 71.617 71.617 71.634 -0.017 RESID 58 (T): H 9.531 9.531 9.068 0.463 RESID 59 (D): N 124.683 124.683 126.505 -1.822 RESID 59 (D): HA 4.471 4.471 4.472 -0.001 RESID 59 (D): C 175.085 175.085 175.181 -0.096 RESID 59 (D): CA 57.143 57.143 55.251 1.892 RESID 59 (D): CB 40.513 40.513 41.419 -0.905 RESID 59 (D): H 8.569 8.569 8.664 -0.095 RESID 60 (L): N 125.831 125.831 125.082 0.749 RESID 60 (L): HA 4.624 4.624 4.458 0.166 RESID 60 (L): C 175.696 175.696 175.581 0.115 RESID 60 (L): CA 55.849 55.849 54.685 1.164 RESID 60 (L): CB 43.167 43.167 44.330 -1.163 RESID 60 (L): H 8.686 8.686 8.374 0.312 RESID 61 (G): N 103.452 103.452 104.774 -1.322 RESID 61 (G): C 171.024 171.024 171.955 -0.931 RESID 61 (G): CA 46.548 46.548 45.115 1.433 RESID 61 (G): H 7.371 7.371 7.556 -0.185 RESID 62 (D): N 123.647 123.647 119.825 3.822 RESID 62 (D): HA 5.339 5.339 5.304 0.035 RESID 62 (D): C 173.343 173.343 173.935 -0.592 RESID 62 (D): CA 53.103 53.103 53.559 -0.456 RESID 62 (D): CB 44.155 44.155 45.721 -1.567 RESID 62 (D): H 8.531 8.531 8.003 0.528 RESID 63 (L): N 125.040 125.040 124.045 0.995 RESID 63 (L): HA 5.013 5.013 4.692 0.321 RESID 63 (L): C 174.579 174.579 175.221 -0.642 RESID 63 (L): CA 52.944 52.944 53.812 -0.868 RESID 63 (L): CB 44.403 44.403 44.319 0.084 RESID 63 (L): H 9.674 9.674 8.949 0.725 RESID 64 (V): N 128.001 128.001 128.651 -0.650 RESID 64 (V): HA 4.429 4.429 4.093 0.336 RESID 64 (V): C 175.506 175.506 175.154 0.352 RESID 64 (V): CA 60.930 60.930 62.294 -1.364 RESID 64 (V): CB 32.657 32.657 30.522 2.135 RESID 64 (V): H 9.380 9.380 9.017 0.363 RESID 65 (V): N 130.035 130.035 129.333 0.702 RESID 65 (V): HA 3.971 3.971 3.965 0.006 RESID 65 (V): C 173.633 173.633 175.059 -1.426 RESID 65 (V): CA 61.631 61.631 60.849 0.782 RESID 65 (V): CB 31.282 31.282 29.229 2.053 RESID 65 (V): H 8.912 8.912 8.939 -0.027 RESID 66 (R): N 124.079 124.079 127.931 -3.852 RESID 66 (R): HA 5.049 5.049 4.243 0.806 RESID 66 (R): C 174.282 174.282 175.166 -0.884 RESID 66 (R): CA 54.517 54.517 56.124 -1.607 RESID 66 (R): CB 34.148 34.148 31.167 2.981 RESID 66 (R): H 8.679 8.679 8.895 -0.216 RESID 67 (K): N 125.614 125.614 127.230 -1.616 RESID 67 (K): HA 4.449 4.449 4.303 0.146 RESID 67 (K): C 175.724 175.724 176.034 -0.310 RESID 67 (K): CA 55.211 55.211 55.135 0.076 RESID 67 (K): CB 31.952 31.952 31.885 0.067 RESID 67 (K): H 8.728 8.728 8.204 0.524 RESID 68 (E): N 129.498 129.498 125.267 4.231 RESID 68 (E): HA 4.644 4.644 4.350 0.294 RESID 68 (E): C 175.458 175.458 177.532 -2.074 RESID 68 (E): CA 54.342 54.342 55.479 -1.137 RESID 68 (E): CB 31.929 31.929 30.443 1.486 RESID 68 (E): H 8.108 8.108 8.021 0.087 RESID 69 (E): N 120.256 120.256 120.709 -0.453 RESID 69 (E): HA 3.861 3.861 4.200 -0.339 RESID 69 (E): C 177.059 177.059 176.424 0.635 RESID 69 (E): CA 59.739 59.739 57.804 1.935 RESID 69 (E): CB 29.169 29.169 30.115 -0.946 RESID 69 (E): H 8.739 8.739 8.533 0.206 RESID 70 (N): N 113.475 113.475 117.287 -3.812 RESID 70 (N): HA 4.857 4.857 4.900 -0.043 RESID 70 (N): C 174.568 174.568 173.815 0.753 RESID 70 (N): CA 51.934 51.934 52.700 -0.766 RESID 70 (N): CB 39.441 39.441 39.267 0.174 RESID 70 (N): H 7.939 7.939 8.101 -0.162 RESID 71 (G): N 109.686 109.686 107.294 2.392 RESID 71 (G): C 173.129 173.129 171.980 1.149 RESID 71 (G): CA 44.846 44.846 44.690 0.156 RESID 71 (G): H 8.828 8.828 7.594 1.234 RESID 72 (I): N 121.127 121.127 119.624 1.503 RESID 72 (I): HA 4.843 4.843 4.489 0.354 RESID 72 (I): C 173.362 173.362 173.465 -0.103 RESID 72 (I): CA 59.636 59.636 60.124 -0.488 RESID 72 (I): CB 43.589 43.589 42.134 1.455 RESID 72 (I): H 8.128 8.128 7.917 0.211 RESID 73 (D): N 126.315 126.315 124.770 1.545 RESID 73 (D): HA 5.167 5.167 5.153 0.014 RESID 73 (D): C 174.750 174.750 174.529 0.221 RESID 73 (D): CA 53.162 53.162 52.566 0.596 RESID 73 (D): CB 44.978 44.978 44.357 0.621 RESID 73 (D): H 8.772 8.772 8.564 0.208 RESID 74 (T): N 113.015 113.015 116.599 -3.584 RESID 74 (T): HA 5.572 5.572 5.179 0.393 RESID 74 (T): C 173.614 173.614 173.791 -0.177 RESID 74 (T): CA 58.733 58.733 58.964 -0.231 RESID 74 (T): CB 71.012 71.012 71.160 -0.148 RESID 74 (T): H 8.347 8.347 8.601 -0.254 RESID 75 (G): N 112.492 112.492 109.985 2.507 RESID 75 (G): C 170.952 170.952 172.180 -1.228 RESID 75 (G): CA 44.249 44.249 44.507 -0.258 RESID 75 (G): H 9.259 9.259 8.533 0.726 RESID 76 (L): N 125.155 125.155 126.755 -1.600 RESID 76 (L): HA 4.938 4.938 4.598 0.340 RESID 76 (L): C 174.874 174.874 174.795 0.079 RESID 76 (L): CA 53.275 53.275 54.344 -1.069 RESID 76 (L): CB 44.888 44.888 42.026 2.862 RESID 76 (L): H 8.686 8.686 8.402 0.284 RESID 77 (N): N 125.999 125.999 126.630 -0.631 RESID 77 (N): HA 5.566 5.566 5.184 0.382 RESID 77 (N): C 174.084 174.084 173.790 0.294 RESID 77 (N): CA 51.687 51.687 51.935 -0.249 RESID 77 (N): CB 39.168 39.168 39.415 -0.247 RESID 77 (N): H 9.044 9.044 8.616 0.428 RESID 78 (A): N 127.701 127.701 124.406 3.295 RESID 78 (A): HA 4.802 4.802 4.351 0.451 RESID 78 (A): C 177.648 177.648 177.746 -0.098 RESID 78 (A): CA 51.309 51.309 50.816 0.493 RESID 78 (A): CB 20.880 20.880 20.212 0.668 RESID 78 (A): H 8.848 8.848 8.162 0.686 RESID 79 (G): N 114.006 114.006 106.681 7.325 RESID 79 (G): C 175.290 175.290 174.406 0.884 RESID 79 (G): CA 47.274 47.274 45.441 1.833 RESID 79 (G): H 9.187 9.187 8.891 0.296 RESID 80 (G): N 109.673 109.673 108.878 0.795 RESID 80 (G): C 173.590 173.590 173.495 0.095 RESID 80 (G): CA 45.304 45.304 45.157 0.147 RESID 80 (G): H 8.809 8.809 8.160 0.649 RESID 81 (H): N 121.025 121.025 117.854 3.171 RESID 81 (H): HA 4.713 4.713 4.966 -0.253 RESID 81 (H): C 173.845 173.845 172.764 1.081 RESID 81 (H): CA 55.512 55.512 54.511 1.001 RESID 81 (H): CB 33.293 33.293 31.465 1.828 RESID 81 (H): H 7.960 7.960 7.414 0.546 RESID 82 (S): N 121.145 121.145 115.450 5.695 RESID 82 (S): HA 5.548 5.548 5.701 -0.153 RESID 82 (S): C 173.236 173.236 173.057 0.179 RESID 82 (S): CA 56.764 56.764 57.324 -0.560 RESID 82 (S): CB 64.349 64.349 66.164 -1.815 RESID 82 (S): H 8.219 8.219 8.471 -0.252 RESID 83 (A): N 126.866 126.866 123.949 2.917 RESID 83 (A): HA 4.502 4.502 4.614 -0.112 RESID 83 (A): C 176.119 176.119 175.457 0.662 RESID 83 (A): CA 51.292 51.292 51.851 -0.559 RESID 83 (A): CB 22.519 22.519 22.020 0.499 RESID 83 (A): H 8.027 8.027 9.013 -0.986 RESID 84 (T): N 117.798 117.798 115.520 2.278 RESID 84 (T): HA 4.202 4.202 4.236 -0.034 RESID 84 (T): C 172.498 172.498 173.656 -1.158 RESID 84 (T): CA 64.824 64.824 64.058 0.766 RESID 84 (T): CB 68.822 68.822 68.577 0.245 RESID 84 (T): H 8.273 8.273 8.181 0.092 RESID 85 (F): N 131.757 131.757 124.597 7.160 RESID 85 (F): HA 4.807 4.807 4.619 0.188 RESID 85 (F): C 176.135 176.135 173.707 2.428 RESID 85 (F): CA 60.023 60.023 58.571 1.452 RESID 85 (F): CB 40.199 40.199 42.926 -2.727 RESID 85 (F): H 9.697 9.697 8.801 0.896 RESID 86 (F): N 111.641 111.641 111.819 -0.178 RESID 86 (F): HA 5.132 5.132 5.092 0.040 RESID 86 (F): C 172.878 172.878 172.898 -0.020 RESID 86 (F): CA 57.755 57.755 56.192 1.563 RESID 86 (F): CB 41.420 41.420 41.417 0.003 RESID 86 (F): H 7.519 7.519 7.618 -0.099 RESID 87 (S): N 115.945 115.945 115.161 0.784 RESID 87 (S): HA 5.531 5.531 5.356 0.175 RESID 87 (S): C 172.950 172.950 173.009 -0.059 RESID 87 (S): CA 57.232 57.232 57.792 -0.560 RESID 87 (S): CB 66.926 66.926 67.009 -0.083 RESID 87 (S): H 9.398 9.398 9.332 0.066 RESID 88 (L): N 118.674 118.674 117.278 1.396 RESID 88 (L): HA 5.056 5.056 5.022 0.034 RESID 88 (L): C 175.519 175.519 175.029 0.490 RESID 88 (L): CA 54.930 54.930 53.630 1.300 RESID 88 (L): CB 44.255 44.255 44.946 -0.691 RESID 88 (L): H 9.123 9.123 9.055 0.068 RESID 89 (E): N 121.094 121.094 118.792 2.302 RESID 89 (E): HA 4.434 4.434 4.481 -0.047 RESID 89 (E): C 177.285 177.285 177.692 -0.407 RESID 89 (E): CA 56.055 56.055 55.445 0.610 RESID 89 (E): CB 31.781 31.781 30.388 1.393 RESID 89 (E): H 8.915 8.915 8.646 0.269 RESID 90 (E): N 121.440 121.440 121.944 -0.504 RESID 90 (E): HA 3.971 3.971 3.965 0.006 RESID 90 (E): C 178.731 178.731 178.314 0.417 RESID 90 (E): CA 59.171 59.171 59.856 -0.685 RESID 90 (E): CB 29.604 29.604 29.674 -0.070 RESID 90 (E): H 8.447 8.447 8.734 -0.287 RESID 91 (E): N 115.741 115.741 116.899 -1.158 RESID 91 (E): HA 4.169 4.169 4.201 -0.032 RESID 91 (E): C 176.817 176.817 177.235 -0.418 RESID 91 (E): CA 58.878 58.878 58.458 0.420 RESID 91 (E): CB 29.299 29.299 28.848 0.451 RESID 91 (E): H 9.053 9.053 8.654 0.399 RESID 92 (V): N 117.758 117.758 116.742 1.016 RESID 92 (V): HA 4.324 4.324 4.243 0.081 RESID 92 (V): C 175.784 175.784 176.518 -0.734 RESID 92 (V): CA 61.604 61.604 61.442 0.162 RESID 92 (V): CB 33.306 33.306 32.440 0.866 RESID 92 (V): H 7.785 7.785 7.820 -0.035 RESID 93 (V): N 121.965 121.965 122.558 -0.593 RESID 93 (V): HA 3.305 3.305 3.630 -0.325 RESID 93 (V): C 176.584 176.584 177.686 -1.102 RESID 93 (V): CA 67.814 67.814 67.199 0.615 RESID 93 (V): CB 31.254 31.254 30.884 0.370 RESID 93 (V): H 7.630 7.630 7.548 0.082 RESID 94 (N): N 116.840 116.840 115.756 1.084 RESID 94 (N): HA 4.395 4.395 4.466 -0.071 RESID 94 (N): C 178.056 178.056 177.136 0.920 RESID 94 (N): CA 56.808 56.808 55.771 1.037 RESID 94 (N): CB 37.422 37.422 37.652 -0.230 RESID 94 (N): H 8.662 8.662 9.022 -0.360 RESID 95 (N): N 119.903 119.903 119.678 0.225 RESID 95 (N): HA 4.573 4.573 4.437 0.136 RESID 95 (N): C 176.018 176.018 177.244 -1.226 RESID 95 (N): CA 56.115 56.115 55.871 0.244 RESID 95 (N): CB 39.008 39.008 38.017 0.991 RESID 95 (N): H 8.364 8.364 7.750 0.614 RESID 96 (F): N 120.574 120.574 121.695 -1.121 RESID 96 (F): HA 3.436 3.436 4.289 -0.853 RESID 96 (F): C 175.391 175.391 177.150 -1.759 RESID 96 (F): CA 61.168 61.168 61.318 -0.150 RESID 96 (F): CB 39.263 39.263 39.305 -0.042 RESID 96 (F): H 8.781 8.781 8.848 -0.067 RESID 97 (V): N 116.641 116.641 119.007 -2.366 RESID 97 (V): HA 3.078 3.078 3.378 -0.300 RESID 97 (V): C 177.328 177.328 178.087 -0.759 RESID 97 (V): CA 66.882 66.882 66.929 -0.047 RESID 97 (V): CB 31.674 31.674 30.863 0.810 RESID 97 (V): H 8.112 8.112 8.227 -0.115 RESID 98 (K): N 118.744 118.744 120.228 -1.484 RESID 98 (K): HA 3.829 3.829 4.114 -0.285 RESID 98 (K): C 178.458 178.458 178.975 -0.517 RESID 98 (K): CA 59.464 59.464 59.880 -0.416 RESID 98 (K): CB 32.862 32.862 32.719 0.143 RESID 98 (K): H 7.205 7.205 7.543 -0.338 RESID 99 (V): N 117.524 117.524 116.665 0.859 RESID 99 (V): HA 3.542 3.542 4.010 -0.468 RESID 99 (V): C 179.869 179.869 177.527 2.342 RESID 99 (V): CA 65.258 65.258 65.008 0.250 RESID 99 (V): CB 30.946 30.946 31.032 -0.086 RESID 99 (V): H 8.801 8.801 7.885 0.916 RESID 100 (M): N 118.084 118.084 117.660 0.424 RESID 100 (M): HA 4.363 4.363 4.312 0.051 RESID 100 (M): C 173.419 173.419 175.606 -2.187 RESID 100 (M): CA 54.871 54.871 57.263 -2.392 RESID 100 (M): CB 30.403 30.403 32.302 -1.899 RESID 100 (M): H 7.936 7.936 8.137 -0.201 RESID 101 (T): N 98.633 98.633 107.825 -9.192 RESID 101 (T): HA 4.481 4.481 4.477 0.004 RESID 101 (T): C 175.633 175.633 175.288 0.345 RESID 101 (T): CA 61.276 61.276 62.910 -1.634 RESID 101 (T): CB 71.116 71.116 70.751 0.365 RESID 101 (T): H 6.872 6.872 7.658 -0.786 RESID 102 (E): N 116.446 116.446 120.673 -4.227 RESID 102 (E): HA 4.511 4.511 4.529 -0.018 RESID 102 (E): C 177.524 177.524 176.079 1.445 RESID 102 (E): CA 56.440 56.440 55.707 0.733 RESID 102 (E): CB 32.670 32.670 33.145 -0.475 RESID 102 (E): H 8.012 8.012 8.470 -0.458 RESID 103 (G): N 110.008 110.008 107.935 2.073 RESID 103 (G): C 172.048 172.048 174.048 -2.000 RESID 103 (G): CA 43.366 43.366 44.856 -1.490 RESID 103 (G): H 7.662 7.662 7.531 0.131 RESID 104 (G): N 108.338 108.338 107.053 1.285 RESID 104 (G): C 171.098 171.098 171.184 -0.086 RESID 104 (G): CA 44.777 44.777 45.072 -0.295 RESID 104 (G): H 7.945 7.945 7.776 0.169 RESID 105 (S): N 115.693 115.693 114.451 1.242 RESID 105 (S): HA 5.830 5.830 5.407 0.423 RESID 105 (S): C 173.498 173.498 173.267 0.231 RESID 105 (S): CA 56.368 56.368 57.150 -0.782 RESID 105 (S): CB 66.417 66.417 64.662 1.755 RESID 105 (S): H 8.380 8.380 7.775 0.605 RESID 106 (F): N 118.465 118.465 124.019 -5.554 RESID 106 (F): HA 4.910 4.910 4.885 0.025 RESID 106 (F): C 171.435 171.435 174.660 -3.225 RESID 106 (F): CA 55.978 55.978 56.047 -0.069 RESID 106 (F): CB 41.362 41.362 43.486 -2.124 RESID 106 (F): H 8.668 8.668 8.227 0.441 RESID 107 (K): N 120.523 120.523 121.728 -1.205 RESID 107 (K): HA 4.305 4.305 4.788 -0.483 RESID 107 (K): C 176.182 176.182 177.211 -1.029 RESID 107 (K): CA 55.728 55.728 56.217 -0.489 RESID 107 (K): CB 33.773 33.773 33.383 0.390 RESID 107 (K): H 8.170 8.170 8.588 -0.418 RESID 108 (T): N 114.065 114.065 112.388 1.677 RESID 108 (T): HA 4.488 4.488 4.838 -0.350 RESID 108 (T): C 173.924 173.924 174.974 -1.050 RESID 108 (T): CA 60.806 60.806 59.646 1.160 RESID 108 (T): CB 70.606 70.606 72.849 -2.243 RESID 108 (T): H 7.717 7.717 8.474 -0.757 RESID 109 (S): N 117.669 117.669 116.824 0.845 RESID 109 (S): HA 4.538 4.538 4.304 0.234 RESID 109 (S): C 176.265 176.265 174.606 1.659 RESID 109 (S): CA 59.684 59.684 61.075 -1.391 RESID 109 (S): CB 62.627 62.627 63.649 -1.022 RESID 109 (S): H 9.025 9.025 8.517 0.508 RESID 110 (L): N 122.502 122.502 119.499 3.003 RESID 110 (L): HA 4.663 4.663 4.837 -0.174 RESID 110 (L): C 174.426 174.426 174.206 0.220 RESID 110 (L): CA 54.712 54.712 54.643 0.069 RESID 110 (L): CB 46.991 46.991 46.864 0.127 RESID 110 (L): H 7.206 7.206 7.780 -0.574 RESID 111 (Y): N 122.846 122.846 122.603 0.243 RESID 111 (Y): HA 4.512 4.512 5.006 -0.494 RESID 111 (Y): C 173.016 173.016 174.296 -1.280 RESID 111 (Y): CA 58.230 58.230 57.148 1.082 RESID 111 (Y): CB 41.621 41.621 40.504 1.117 RESID 111 (Y): H 8.464 8.464 8.228 0.236 RESID 112 (Y): N 124.215 124.215 127.811 -3.596 RESID 112 (Y): HA 4.479 4.479 4.488 -0.009 RESID 112 (Y): C 176.308 176.308 176.579 -0.271 RESID 112 (Y): CA 58.645 58.645 59.219 -0.574 RESID 112 (Y): CB 40.248 40.248 39.580 0.668 RESID 112 (Y): H 7.800 7.800 8.122 -0.322 RESID 113 (G): N 105.222 105.222 106.065 -0.843 RESID 113 (G): C 171.965 171.965 173.831 -1.866 RESID 113 (G): CA 45.855 45.855 44.498 1.357 RESID 113 (G): H 6.798 6.798 7.444 -0.646 RESID 114 (Y): N 121.683 121.683 122.386 -0.703 RESID 114 (Y): HA 4.847 4.847 4.524 0.323 RESID 114 (Y): C 175.281 175.281 176.837 -1.556 RESID 114 (Y): CA 55.035 55.035 58.574 -3.538 RESID 114 (Y): CB 40.789 40.789 39.798 0.991 RESID 114 (Y): H 8.778 8.778 8.463 0.315 RESID 115 (K): N 119.987 119.987 122.231 -2.244 RESID 115 (K): HA 3.708 3.708 3.892 -0.184 RESID 115 (K): C 175.405 175.405 177.059 -1.654 RESID 115 (K): CA 58.829 58.829 58.349 0.480 RESID 115 (K): CB 33.096 33.096 32.099 0.997 RESID 115 (K): H 5.401 5.401 8.140 -2.739 RESID 116 (E): N 117.051 117.051 118.013 -0.962 RESID 116 (E): HA 4.346 4.346 4.235 0.111 RESID 116 (E): C 176.393 176.393 176.055 0.338 RESID 116 (E): CA 56.627 56.627 55.687 0.940 RESID 116 (E): CB 29.883 29.883 27.944 1.939 RESID 116 (E): H 7.583 7.583 7.539 0.044 RESID 117 (E): N 120.060 120.060 118.614 1.446 RESID 117 (E): C 178.366 178.366 175.928 2.438 RESID 117 (E): CA 57.015 57.015 54.480 2.535 RESID 117 (E): CB 32.376 32.376 32.343 0.033 RESID 117 (E): H 8.047 8.047 7.618 0.429 RESID 118 (Q): N 121.938 121.938 119.519 2.419 RESID 118 (Q): HA 3.957 3.957 4.425 -0.468 RESID 118 (Q): C 177.462 177.462 176.547 0.915 RESID 118 (Q): CA 59.145 59.145 57.311 1.834 RESID 118 (Q): CB 28.005 28.005 29.595 -1.590 RESID 118 (Q): H 8.911 8.911 8.759 0.152 RESID 119 (S): N 113.126 113.126 113.356 -0.230 RESID 119 (S): HA 4.057 4.057 4.606 -0.549 RESID 119 (S): C 175.998 175.998 175.070 0.928 RESID 119 (S): CA 59.581 59.581 58.529 1.052 RESID 119 (S): CB 64.139 64.139 64.909 -0.770 RESID 119 (S): H 8.433 8.433 7.909 0.524 RESID 120 (V): N 123.203 123.203 123.262 -0.059 RESID 120 (V): HA 4.023 4.023 4.127 -0.104 RESID 120 (V): C 175.262 175.262 176.999 -1.737 RESID 120 (V): CA 65.339 65.339 64.152 1.187 RESID 120 (V): CB 32.011 32.011 31.512 0.499 RESID 120 (V): H 7.206 7.206 8.409 -1.203 RESID 121 (I): N 117.668 117.668 117.782 -0.114 RESID 121 (I): HA 4.016 4.016 4.020 -0.004 RESID 121 (I): C 177.206 177.206 176.950 0.256 RESID 121 (I): CA 63.076 63.076 63.387 -0.311 RESID 121 (I): CB 37.180 37.180 37.961 -0.781 RESID 121 (I): H 7.088 7.088 8.001 -0.913 RESID 122 (N): N 114.907 114.907 114.753 0.154 RESID 122 (N): HA 4.958 4.958 4.899 0.059 RESID 122 (N): C 176.159 176.159 175.612 0.547 RESID 122 (N): CA 54.155 54.155 52.823 1.332 RESID 122 (N): CB 41.071 41.071 42.407 -1.336 RESID 122 (N): H 8.628 8.628 7.848 0.780 RESID 123 (G): N 110.203 110.203 109.022 1.181 RESID 123 (G): C 173.332 173.332 172.923 0.409 RESID 123 (G): CA 44.598 44.598 44.428 0.170 RESID 123 (G): H 8.201 8.201 8.198 0.003 RESID 124 (I): N 117.657 117.657 122.484 -4.827 RESID 124 (I): HA 4.391 4.391 4.194 0.197 RESID 124 (I): C 175.895 175.895 175.409 0.486 RESID 124 (I): CA 59.987 59.987 60.229 -0.242 RESID 124 (I): CB 41.246 41.246 39.159 2.087 RESID 124 (I): H 8.697 8.697 7.862 0.835 RESID 125 (Q): N 125.464 125.464 127.369 -1.905 RESID 125 (Q): HA 4.716 4.716 4.424 0.292 RESID 125 (Q): C 176.524 176.524 176.219 0.305 RESID 125 (Q): CA 55.350 55.350 56.464 -1.114 RESID 125 (Q): CB 30.532 30.532 29.219 1.313 RESID 125 (Q): H 8.692 8.692 8.647 0.045 RESID 126 (N): N 116.781 116.781 115.022 1.759 RESID 126 (N): HA 4.782 4.782 4.361 0.421 RESID 126 (N): C 174.174 174.174 174.668 -0.494 RESID 126 (N): CA 54.159 54.159 54.305 -0.146 RESID 126 (N): CB 37.012 37.012 37.174 -0.162 RESID 126 (N): H 7.926 7.926 8.575 -0.649 RESID 127 (K): N 118.761 118.761 121.558 -2.797 RESID 127 (K): HA 4.025 4.025 4.077 -0.052 RESID 127 (K): C 176.391 176.391 176.222 0.169 RESID 127 (K): CA 56.058 56.058 56.666 -0.608 RESID 127 (K): CB 33.075 33.075 32.856 0.219 RESID 127 (K): H 7.157 7.157 7.474 -0.317 RESID 128 (E): N 132.000 132.000 126.643 5.357 RESID 128 (E): HA 4.391 4.391 4.224 0.167 RESID 128 (E): C 174.446 174.446 175.388 -0.942 RESID 128 (E): CA 56.031 56.031 56.665 -0.634 RESID 128 (E): CB 30.573 30.573 30.315 0.258 RESID 128 (E): H 8.981 8.981 8.574 0.407 RESID 129 (I): N 129.425 129.425 127.095 2.330 RESID 129 (I): HA 4.120 4.120 4.241 -0.121 RESID 129 (I): C 173.679 173.679 174.715 -1.036 RESID 129 (I): CA 58.593 58.593 58.700 -0.108 RESID 129 (I): CB 36.372 36.372 38.777 -2.405 RESID 129 (I): H 8.605 8.605 8.417 0.188 RESID 130 (I): N 126.991 126.991 129.717 -2.726 RESID 130 (I): HA 4.685 4.685 4.513 0.172 RESID 130 (I): C 176.952 176.952 175.995 0.957 RESID 130 (I): CA 59.918 59.918 60.192 -0.274 RESID 130 (I): CB 39.603 39.603 37.831 1.772 RESID 130 (I): H 8.333 8.333 8.495 -0.162 RESID 131 (T): N 118.698 118.698 119.805 -1.107 RESID 131 (T): HA 5.903 5.903 5.254 0.649 RESID 131 (T): C 174.733 174.733 174.832 -0.099 RESID 131 (T): CA 58.391 58.391 60.590 -2.199 RESID 131 (T): CB 71.169 71.169 70.095 1.074 RESID 131 (T): H 9.556 9.556 8.610 0.946 RESID 132 (K): N 119.340 119.340 120.664 -1.324 RESID 132 (K): HA 4.711 4.711 4.715 -0.004 RESID 132 (K): C 174.454 174.454 174.471 -0.017 RESID 132 (K): CA 54.841 54.841 55.096 -0.255 RESID 132 (K): CB 36.059 36.059 35.651 0.408 RESID 132 (K): H 8.986 8.986 8.715 0.271 RESID 133 (I): N 122.404 122.404 123.899 -1.495 RESID 133 (I): HA 5.053 5.053 4.718 0.335 RESID 133 (I): C 176.527 176.527 176.392 0.135 RESID 133 (I): CA 61.252 61.252 61.556 -0.304 RESID 133 (I): CB 38.328 38.328 38.345 -0.017 RESID 133 (I): H 8.560 8.560 8.729 -0.169 RESID 134 (E): N 128.438 128.438 128.120 0.318 RESID 134 (E): HA 4.727 4.727 4.609 0.118 RESID 134 (E): C 174.467 174.467 175.006 -0.539 RESID 134 (E): CA 54.922 54.922 54.880 0.042 RESID 134 (E): CB 34.668 34.668 34.203 0.465 RESID 134 (E): H 9.412 9.412 8.885 0.527 RESID 135 (K): N 123.027 123.027 123.037 -0.010 RESID 135 (K): HA 4.957 4.957 4.840 0.117 RESID 135 (K): C 176.433 176.433 176.476 -0.043 RESID 135 (K): CA 55.789 55.789 56.861 -1.073 RESID 135 (K): CB 33.535 33.535 33.365 0.170 RESID 135 (K): H 8.790 8.790 8.618 0.172 RESID 136 (I): N 125.979 125.979 120.212 5.767 RESID 136 (I): HA 4.059 4.059 4.276 -0.217 RESID 136 (I): C 175.979 175.979 176.830 -0.851 RESID 136 (I): CA 61.403 61.403 62.243 -0.840 RESID 136 (I): CB 39.308 39.308 39.454 -0.146 RESID 136 (I): H 9.023 9.023 8.119 0.904 RESID 137 (D): N 128.442 128.442 119.128 9.314 RESID 137 (D): HA 4.285 4.285 4.817 -0.532 RESID 137 (D): C 176.425 176.425 177.017 -0.592 RESID 137 (D): CA 55.459 55.459 53.744 1.715 RESID 137 (D): CB 39.833 39.833 41.659 -1.826 RESID 137 (D): H 9.394 9.394 8.470 0.923 RESID 138 (G): N 102.670 102.670 107.114 -4.444 RESID 138 (G): C 173.883 173.883 174.293 -0.410 RESID 138 (G): CA 45.635 45.635 45.001 0.634 RESID 138 (G): H 8.532 8.532 8.118 0.414 RESID 139 (T): N 118.157 118.157 117.684 0.473 RESID 139 (T): HA 4.536 4.536 4.406 0.130 RESID 139 (T): C 172.950 172.950 173.576 -0.626 RESID 139 (T): CA 61.600 61.600 61.968 -0.368 RESID 139 (T): CB 71.414 71.414 69.861 1.553 RESID 139 (T): H 7.813 7.813 7.891 -0.078 RESID 140 (E): N 123.684 123.684 125.662 -1.978 RESID 140 (E): HA 4.419 4.419 4.279 0.140 RESID 140 (E): C 175.667 175.667 175.329 0.338 RESID 140 (E): CA 57.859 57.859 56.903 0.956 RESID 140 (E): CB 31.315 31.315 29.986 1.329 RESID 140 (E): H 8.806 8.806 8.730 0.076 RESID 141 (Y): N 123.889 123.889 123.287 0.602 RESID 141 (Y): HA 4.773 4.773 5.247 -0.474 RESID 141 (Y): C 174.941 174.941 175.638 -0.697 RESID 141 (Y): CA 57.473 57.473 57.329 0.144 RESID 141 (Y): CB 41.317 41.317 42.024 -0.707 RESID 141 (Y): H 9.458 9.458 8.921 0.537 RESID 142 (I): N 122.580 122.580 120.743 1.837 RESID 142 (I): HA 4.879 4.879 5.165 -0.286 RESID 142 (I): C 175.246 175.246 174.417 0.829 RESID 142 (I): CA 57.969 57.969 58.928 -0.959 RESID 142 (I): CB 37.954 37.954 42.367 -4.413 RESID 142 (I): H 9.181 9.181 9.040 0.141 RESID 143 (T): N 118.894 118.894 120.777 -1.883 RESID 143 (T): HA 5.959 5.959 5.221 0.738 RESID 143 (T): C 174.140 174.140 173.310 0.830 RESID 143 (T): CA 58.448 58.448 59.351 -0.903 RESID 143 (T): CB 71.840 71.840 71.918 -0.078 RESID 143 (T): H 9.312 9.312 9.035 0.277 RESID 144 (F): N 113.633 113.633 116.749 -3.116 RESID 144 (F): HA 5.289 5.289 5.425 -0.136 RESID 144 (F): C 173.728 173.728 174.385 -0.657 RESID 144 (F): CA 56.725 56.725 55.944 0.781 RESID 144 (F): CB 41.335 41.335 41.736 -0.401 RESID 144 (F): H 8.548 8.548 7.552 0.996 RESID 145 (S): N 114.684 114.684 117.785 -3.101 RESID 145 (S): HA 5.515 5.515 4.840 0.675 RESID 145 (S): C 174.934 174.934 175.401 -0.467 RESID 145 (S): CA 57.356 57.356 57.629 -0.273 RESID 145 (S): CB 65.118 65.118 63.500 1.618 RESID 145 (S): H 8.425 8.425 8.574 -0.149 RESID 146 (G): N 111.303 111.303 112.790 -1.487 RESID 146 (G): C 173.182 173.182 173.663 -0.481 RESID 146 (G): CA 43.956 43.956 43.697 0.259 RESID 146 (G): H 9.069 9.069 8.939 0.130 RESID 147 (D): N 127.236 127.236 118.889 8.347 RESID 147 (D): HA 4.932 4.932 4.544 0.388 RESID 147 (D): C 175.280 175.280 176.259 -0.979 RESID 147 (D): CA 52.141 52.141 54.220 -2.079 RESID 147 (D): CB 45.216 45.216 41.557 3.659 RESID 147 (D): H 10.227 10.227 8.522 1.705 RESID 148 (K): N 118.854 118.854 122.006 -3.152 RESID 148 (K): HA 4.443 4.443 4.618 -0.175 RESID 148 (K): C 176.246 176.246 176.467 -0.221 RESID 148 (K): CA 56.733 56.733 55.637 1.096 RESID 148 (K): CB 33.737 33.737 32.494 1.243 RESID 148 (K): H 8.313 8.313 8.526 -0.213 RESID 149 (I): N 122.932 122.932 122.222 0.710 RESID 149 (I): HA 4.291 4.291 4.219 0.072 RESID 149 (I): C 177.632 177.632 176.223 1.409 RESID 149 (I): CA 59.410 59.410 60.308 -0.898 RESID 149 (I): CB 37.690 37.690 39.251 -1.561 RESID 149 (I): H 8.252 8.252 7.894 0.358 RESID 150 (K): N 128.757 128.757 123.168 5.589 RESID 150 (K): HA 3.986 3.986 4.205 -0.219 RESID 150 (K): C 176.862 176.862 177.964 -1.102 RESID 150 (K): CA 58.351 58.351 57.716 0.635 RESID 150 (K): CB 32.996 32.996 33.024 -0.028 RESID 150 (K): H 8.880 8.880 8.478 0.402 RESID 151 (N): N 117.661 117.661 117.122 0.539 RESID 151 (N): HA 4.463 4.463 4.535 -0.072 RESID 151 (N): C 174.654 174.654 175.329 -0.675 RESID 151 (N): CA 54.591 54.591 55.026 -0.435 RESID 151 (N): CB 37.578 37.578 38.374 -0.797 RESID 151 (N): H 9.036 9.036 8.647 0.389 RESID 152 (S): N 112.891 112.891 110.888 2.003 RESID 152 (S): HA 4.697 4.697 4.539 0.158 RESID 152 (S): C 175.168 175.168 174.436 0.732 RESID 152 (S): CA 57.309 57.309 58.379 -1.070 RESID 152 (S): CB 64.910 64.910 64.311 0.599 RESID 152 (S): H 7.879 7.879 7.925 -0.046 RESID 153 (G): N 112.014 112.014 109.633 2.381 RESID 153 (G): C 174.526 174.526 173.320 1.206 RESID 153 (G): CA 46.764 46.764 45.227 1.537 RESID 153 (G): H 8.666 8.666 7.778 0.888 RESID 154 (D): N 120.149 120.149 121.995 -1.846 RESID 154 (D): HA 4.523 4.523 4.860 -0.337 RESID 154 (D): C 175.522 175.522 175.174 0.348 RESID 154 (D): CA 54.241 54.241 53.524 0.717 RESID 154 (D): CB 40.872 40.872 42.069 -1.197 RESID 154 (D): H 8.466 8.466 8.560 -0.094 RESID 155 (K): N 120.808 120.808 119.195 1.613 RESID 155 (K): HA 4.328 4.328 4.472 -0.144 RESID 155 (K): C 175.608 175.608 175.563 0.045 RESID 155 (K): CA 56.149 56.149 54.804 1.345 RESID 155 (K): CB 33.722 33.722 33.533 0.189 RESID 155 (K): H 7.734 7.734 8.215 -0.481 RESID 156 (V): N 116.562 116.562 114.967 1.595 RESID 156 (V): HA 4.750 4.750 4.705 0.045 RESID 156 (V): C 175.889 175.889 175.617 0.272 RESID 156 (V): CA 59.173 59.173 59.159 0.014 RESID 156 (V): CB 34.912 34.912 33.237 1.675 RESID 156 (V): H 7.950 7.950 8.114 -0.164 RESID 157 (A): N 125.977 125.977 129.613 -3.636 RESID 157 (A): HA 4.167 4.167 4.107 0.060 RESID 157 (A): C 176.522 176.522 176.047 0.475 RESID 157 (A): CA 52.288 52.288 52.856 -0.568 RESID 157 (A): CB 20.406 20.406 19.492 0.914 RESID 157 (A): H 7.906 7.906 8.506 -0.600 RESID 158 (E): N 120.197 120.197 122.458 -2.261 RESID 158 (E): HA 4.903 4.903 5.268 -0.365 RESID 158 (E): C 173.637 173.637 175.427 -1.790 RESID 158 (E): CA 56.047 56.047 54.490 1.557 RESID 158 (E): CB 35.003 35.003 34.293 0.710 RESID 158 (E): H 7.937 7.937 8.198 -0.261 RESID 159 (Y): N 118.334 118.334 121.128 -2.794 RESID 159 (Y): HA 5.565 5.565 5.346 0.219 RESID 159 (Y): C 174.450 174.450 174.080 0.370 RESID 159 (Y): CA 57.720 57.720 56.464 1.256 RESID 159 (Y): CB 43.959 43.959 43.331 0.628 RESID 159 (Y): H 8.459 8.459 7.794 0.665 RESID 160 (A): N 118.556 118.556 121.101 -2.545 RESID 160 (A): HA 5.504 5.504 5.316 0.188 RESID 160 (A): C 176.345 176.345 175.329 1.016 RESID 160 (A): CA 50.694 50.694 50.559 0.135 RESID 160 (A): CB 22.957 22.957 21.865 1.092 RESID 160 (A): H 8.280 8.280 8.910 -0.630 RESID 161 (I): N 120.632 120.632 122.231 -1.599 RESID 161 (I): HA 4.499 4.499 4.665 -0.166 RESID 161 (I): C 174.583 174.583 175.612 -1.029 RESID 161 (I): CA 60.379 60.379 59.955 0.425 RESID 161 (I): CB 43.741 43.741 42.709 1.032 RESID 161 (I): H 9.219 9.219 8.879 0.340 RESID 162 (S): N 124.538 124.538 122.634 1.904 RESID 162 (S): HA 3.306 3.306 3.799 -0.493 RESID 162 (S): C 175.098 175.098 175.579 -0.481 RESID 162 (S): CA 59.065 59.065 58.243 0.822 RESID 162 (S): CB 62.811 62.811 62.254 0.557 RESID 162 (S): H 9.562 9.562 8.861 0.701 RESID 163 (L): N 130.239 130.239 128.297 1.942 RESID 163 (L): HA 4.091 4.091 3.998 0.093 RESID 163 (L): C 178.459 178.459 178.021 0.438 RESID 163 (L): CA 57.766 57.766 57.780 -0.014 RESID 163 (L): CB 42.654 42.654 41.964 0.690 RESID 163 (L): H 8.248 8.248 8.081 0.167 RESID 164 (E): N 118.517 118.517 117.157 1.360 RESID 164 (E): HA 3.839 3.839 3.978 -0.139 RESID 164 (E): C 179.254 179.254 179.059 0.195 RESID 164 (E): CA 59.285 59.285 59.159 0.126 RESID 164 (E): CB 29.291 29.291 29.057 0.234 RESID 164 (E): H 8.652 8.652 7.780 0.872 RESID 165 (E): N 117.450 117.450 118.936 -1.486 RESID 165 (E): HA 3.904 3.904 4.178 -0.274 RESID 165 (E): C 179.324 179.324 178.855 0.469 RESID 165 (E): CA 59.294 59.294 57.630 1.664 RESID 165 (E): CB 30.232 30.232 30.040 0.193 RESID 165 (E): H 7.339 7.339 7.713 -0.374 RESID 166 (L): N 120.525 120.525 121.141 -0.616 RESID 166 (L): HA 3.781 3.781 3.893 -0.112 RESID 166 (L): C 178.581 178.581 178.975 -0.394 RESID 166 (L): CA 58.558 58.558 58.127 0.431 RESID 166 (L): CB 41.547 41.547 41.787 -0.240 RESID 166 (L): H 7.582 7.582 8.265 -0.683 RESID 167 (K): N 118.242 118.242 118.538 -0.296 RESID 167 (K): HA 3.701 3.701 3.773 -0.072 RESID 167 (K): C 178.673 178.673 178.404 0.269 RESID 167 (K): CA 60.131 60.131 59.800 0.331 RESID 167 (K): CB 32.475 32.475 32.159 0.316 RESID 167 (K): H 8.759 8.759 7.783 0.976 RESID 168 (K): N 115.185 115.185 115.578 -0.393 RESID 168 (K): HA 3.900 3.900 3.990 -0.090 RESID 168 (K): C 176.750 176.750 177.168 -0.418 RESID 168 (K): CA 58.332 58.332 58.143 0.189 RESID 168 (K): CB 32.509 32.509 32.111 0.398 RESID 168 (K): H 7.492 7.492 7.649 -0.157 RESID 169 (N): N 113.491 113.491 115.309 -1.818 RESID 169 (N): HA 4.272 4.272 4.359 -0.087 RESID 169 (N): C 174.680 174.680 175.368 -0.688 RESID 169 (N): CA 54.678 54.678 53.517 1.161 RESID 169 (N): CB 40.335 40.335 39.091 1.244 RESID 169 (N): H 6.740 6.740 7.613 -0.873 RESID 170 (L): N 119.584 119.584 120.653 -1.069 RESID 170 (L): HA 4.107 4.107 4.384 -0.277 RESID 170 (L): C 173.992 173.992 176.142 -2.150 RESID 170 (L): CA 54.219 54.219 55.323 -1.104 RESID 170 (L): CB 41.488 41.488 42.436 -0.948 RESID 170 (L): H 7.686 7.686 7.427 0.259 N HA C CA CB H RESID 23 (H): 4.955 -1.043 1.079 2.615 -0.584 0.903 RESID 24 (T): 4.515 -0.111 0.063 0.750 -0.247 0.111 RESID 25 (S): -1.242 -0.405 0.106 0.686 -1.208 -0.104 RESID 26 (Y): -1.547 0.264 -0.630 -1.835 0.006 -0.592 RESID 27 (D): 0.471 -0.158 0.654 -0.284 1.407 -0.049 RESID 28 (E): -1.184 -0.314 1.747 1.198 -1.029 -0.022 RESID 29 (Q): -2.919 -0.307 1.212 0.640 -0.369 -0.502 RESID 30 (S): -0.992 -0.001 0.910 0.307 -0.677 -0.561 RESID 31 (S): 2.223 -0.245 0.629 0.519 0.026 -0.696 RESID 32 (G): 1.680 ----- 1.700 0.704 ----- 0.205 RESID 33 (E): 1.458 -0.357 0.247 1.021 -1.238 -0.268 RESID 34 (S): 0.942 0.025 -0.252 -0.183 -0.073 0.078 RESID 35 (K): -1.342 -0.223 -0.181 0.411 0.803 -0.314 RESID 36 (V): 1.504 -0.142 -0.093 0.234 2.826 -0.397 RESID 37 (K): 4.602 -0.132 -0.262 0.265 -1.041 0.613 RESID 38 (K): 4.777 0.148 -0.420 -0.334 1.198 0.224 RESID 39 (I): 0.614 0.089 -1.570 -0.014 0.549 0.077 RESID 40 (E): 0.328 0.212 -2.020 -2.409 1.863 0.501 RESID 41 (F): -0.041 0.288 -4.143 -1.420 1.007 -0.383 RESID 42 (S): 1.246 0.344 -0.306 -2.177 0.452 0.779 RESID 43 (K): 3.576 0.419 0.504 0.907 -1.099 0.213 RESID 44 (F): 5.901 0.064 -1.695 -0.408 -0.389 0.208 RESID 45 (T): -2.702 0.106 -0.323 -0.352 0.461 0.108 RESID 46 (V): 0.655 0.226 -0.668 -0.351 1.127 0.460 RESID 47 (K): 1.985 0.475 0.321 -0.761 -0.540 0.219 RESID 48 (I): 0.453 0.525 -0.047 -1.336 1.308 0.817 RESID 49 (K): 0.727 -0.036 0.609 1.148 0.916 0.278 RESID 50 (N): -0.570 0.310 -0.406 -0.794 -0.064 -0.038 RESID 51 (K): -0.776 0.445 0.951 -1.102 1.402 -0.850 RESID 52 (D): -1.843 0.014 0.398 -2.801 -1.087 0.097 RESID 53 (K): -2.789 -0.062 0.458 0.276 -0.509 -0.342 RESID 54 (S): 2.258 -0.118 -0.306 0.759 0.511 0.416 RESID 55 (G): -0.703 ----- 0.332 -0.199 ----- 0.161 RESID 56 (N): 0.718 -0.029 0.531 0.188 0.716 0.281 RESID 57 (W): -2.199 -0.016 0.106 -0.086 0.357 -0.035 RESID 58 (T): -0.806 -0.008 -0.436 -0.240 -0.017 0.463 RESID 59 (D): -1.822 -0.001 -0.096 1.892 -0.905 -0.095 RESID 60 (L): 0.749 0.166 0.115 1.164 -1.163 0.312 RESID 61 (G): -1.322 ----- -0.931 1.433 ----- -0.185 RESID 62 (D): 3.822 0.035 -0.592 -0.456 -1.567 0.528 RESID 63 (L): 0.995 0.321 -0.642 -0.868 0.084 0.725 RESID 64 (V): -0.650 0.336 0.352 -1.364 2.135 0.363 RESID 65 (V): 0.702 0.006 -1.426 0.782 2.053 -0.027 RESID 66 (R): -3.852 0.806 -0.884 -1.607 2.981 -0.216 RESID 67 (K): -1.616 0.146 -0.310 0.076 0.067 0.524 RESID 68 (E): 4.231 0.294 -2.074 -1.137 1.486 0.087 RESID 69 (E): -0.453 -0.339 0.635 1.935 -0.946 0.206 RESID 70 (N): -3.812 -0.043 0.753 -0.766 0.174 -0.162 RESID 71 (G): 2.392 ----- 1.149 0.156 ----- 1.234 RESID 72 (I): 1.503 0.354 -0.103 -0.488 1.455 0.211 RESID 73 (D): 1.545 0.014 0.221 0.596 0.621 0.208 RESID 74 (T): -3.584 0.393 -0.177 -0.231 -0.148 -0.254 RESID 75 (G): 2.507 ----- -1.228 -0.258 ----- 0.726 RESID 76 (L): -1.600 0.340 0.079 -1.069 2.862 0.284 RESID 77 (N): -0.631 0.382 0.294 -0.249 -0.247 0.428 RESID 78 (A): 3.295 0.451 -0.098 0.493 0.668 0.686 RESID 79 (G): 7.325 ----- 0.884 1.833 ----- 0.296 RESID 80 (G): 0.795 ----- 0.095 0.147 ----- 0.649 RESID 81 (H): 3.171 -0.253 1.081 1.001 1.828 0.546 RESID 82 (S): 5.695 -0.153 0.179 -0.560 -1.815 -0.252 RESID 83 (A): 2.917 -0.112 0.662 -0.559 0.499 -0.986 RESID 84 (T): 2.278 -0.034 -1.158 0.766 0.245 0.092 RESID 85 (F): 7.160 0.188 2.428 1.452 -2.727 0.896 RESID 86 (F): -0.178 0.040 -0.020 1.563 0.003 -0.099 RESID 87 (S): 0.784 0.175 -0.059 -0.560 -0.083 0.066 RESID 88 (L): 1.396 0.034 0.490 1.300 -0.691 0.068 RESID 89 (E): 2.302 -0.047 -0.407 0.610 1.393 0.269 RESID 90 (E): -0.504 0.006 0.417 -0.685 -0.070 -0.287 RESID 91 (E): -1.158 -0.032 -0.418 0.420 0.451 0.399 RESID 92 (V): 1.016 0.081 -0.734 0.162 0.866 -0.035 RESID 93 (V): -0.593 -0.325 -1.102 0.615 0.370 0.082 RESID 94 (N): 1.084 -0.071 0.920 1.037 -0.230 -0.360 RESID 95 (N): 0.225 0.136 -1.226 0.244 0.991 0.614 RESID 96 (F): -1.121 -0.853 -1.759 -0.150 -0.042 -0.067 RESID 97 (V): -2.366 -0.300 -0.759 -0.047 0.810 -0.115 RESID 98 (K): -1.484 -0.285 -0.517 -0.416 0.143 -0.338 RESID 99 (V): 0.859 -0.468 2.342 0.250 -0.086 0.916 RESID 100 (M): 0.424 0.051 -2.187 -2.392 -1.899 -0.201 RESID 101 (T): -9.192 0.004 0.345 -1.634 0.365 -0.786 RESID 102 (E): -4.227 -0.018 1.445 0.733 -0.475 -0.458 RESID 103 (G): 2.073 ----- -2.000 -1.490 ----- 0.131 RESID 104 (G): 1.285 ----- -0.086 -0.295 ----- 0.169 RESID 105 (S): 1.242 0.423 0.231 -0.782 1.755 0.605 RESID 106 (F): -5.554 0.025 -3.225 -0.069 -2.124 0.441 RESID 107 (K): -1.205 -0.483 -1.029 -0.489 0.390 -0.418 RESID 108 (T): 1.677 -0.350 -1.050 1.160 -2.243 -0.757 RESID 109 (S): 0.845 0.234 1.659 -1.391 -1.022 0.508 RESID 110 (L): 3.003 -0.174 0.220 0.069 0.127 -0.574 RESID 111 (Y): 0.243 -0.494 -1.280 1.082 1.117 0.236 RESID 112 (Y): -3.596 -0.009 -0.271 -0.574 0.668 -0.322 RESID 113 (G): -0.843 ----- -1.866 1.357 ----- -0.646 RESID 114 (Y): -0.703 0.323 -1.556 -3.538 0.991 0.315 RESID 115 (K): -2.244 -0.184 -1.654 0.480 0.997 -2.739 RESID 116 (E): -0.962 0.111 0.338 0.940 1.939 0.044 RESID 117 (E): 1.446 ----- 2.438 2.535 0.033 0.429 RESID 118 (Q): 2.419 -0.468 0.915 1.834 -1.590 0.152 RESID 119 (S): -0.230 -0.549 0.928 1.052 -0.770 0.524 RESID 120 (V): -0.059 -0.104 -1.737 1.187 0.499 -1.203 RESID 121 (I): -0.114 -0.004 0.256 -0.311 -0.781 -0.913 RESID 122 (N): 0.154 0.059 0.547 1.332 -1.336 0.780 RESID 123 (G): 1.181 ----- 0.409 0.170 ----- 0.003 RESID 124 (I): -4.827 0.197 0.486 -0.242 2.087 0.835 RESID 125 (Q): -1.905 0.292 0.305 -1.114 1.313 0.045 RESID 126 (N): 1.759 0.421 -0.494 -0.146 -0.162 -0.649 RESID 127 (K): -2.797 -0.052 0.169 -0.608 0.219 -0.317 RESID 128 (E): 5.357 0.167 -0.942 -0.634 0.258 0.407 RESID 129 (I): 2.330 -0.121 -1.036 -0.108 -2.405 0.188 RESID 130 (I): -2.726 0.172 0.957 -0.274 1.772 -0.162 RESID 131 (T): -1.107 0.649 -0.099 -2.199 1.074 0.946 RESID 132 (K): -1.324 -0.004 -0.017 -0.255 0.408 0.271 RESID 133 (I): -1.495 0.335 0.135 -0.304 -0.017 -0.169 RESID 134 (E): 0.318 0.118 -0.539 0.042 0.465 0.527 RESID 135 (K): -0.010 0.117 -0.043 -1.073 0.170 0.172 RESID 136 (I): 5.767 -0.217 -0.851 -0.840 -0.146 0.904 RESID 137 (D): 9.314 -0.532 -0.592 1.715 -1.826 0.923 RESID 138 (G): -4.444 ----- -0.410 0.634 ----- 0.414 RESID 139 (T): 0.473 0.130 -0.626 -0.368 1.553 -0.078 RESID 140 (E): -1.978 0.140 0.338 0.956 1.329 0.076 RESID 141 (Y): 0.602 -0.474 -0.697 0.144 -0.707 0.537 RESID 142 (I): 1.837 -0.286 0.829 -0.959 -4.413 0.141 RESID 143 (T): -1.883 0.738 0.830 -0.903 -0.078 0.277 RESID 144 (F): -3.116 -0.136 -0.657 0.781 -0.401 0.996 RESID 145 (S): -3.101 0.675 -0.467 -0.273 1.618 -0.149 RESID 146 (G): -1.487 ----- -0.481 0.259 ----- 0.130 RESID 147 (D): 8.347 0.388 -0.979 -2.079 3.659 1.705 RESID 148 (K): -3.152 -0.175 -0.221 1.096 1.243 -0.213 RESID 149 (I): 0.710 0.072 1.409 -0.898 -1.561 0.358 RESID 150 (K): 5.589 -0.219 -1.102 0.635 -0.028 0.402 RESID 151 (N): 0.539 -0.072 -0.675 -0.435 -0.797 0.389 RESID 152 (S): 2.003 0.158 0.732 -1.070 0.599 -0.046 RESID 153 (G): 2.381 ----- 1.206 1.537 ----- 0.888 RESID 154 (D): -1.846 -0.337 0.348 0.717 -1.197 -0.094 RESID 155 (K): 1.613 -0.144 0.045 1.345 0.189 -0.481 RESID 156 (V): 1.595 0.045 0.272 0.014 1.675 -0.164 RESID 157 (A): -3.636 0.060 0.475 -0.568 0.914 -0.600 RESID 158 (E): -2.261 -0.365 -1.790 1.557 0.710 -0.261 RESID 159 (Y): -2.794 0.219 0.370 1.256 0.628 0.665 RESID 160 (A): -2.545 0.188 1.016 0.135 1.092 -0.630 RESID 161 (I): -1.599 -0.166 -1.029 0.425 1.032 0.340 RESID 162 (S): 1.904 -0.493 -0.481 0.822 0.557 0.701 RESID 163 (L): 1.942 0.093 0.438 -0.014 0.690 0.167 RESID 164 (E): 1.360 -0.139 0.195 0.126 0.234 0.872 RESID 165 (E): -1.486 -0.274 0.469 1.664 0.193 -0.374 RESID 166 (L): -0.616 -0.112 -0.394 0.431 -0.240 -0.683 RESID 167 (K): -0.296 -0.072 0.269 0.331 0.316 0.976 RESID 168 (K): -0.393 -0.090 -0.418 0.189 0.398 -0.157 RESID 169 (N): -1.818 -0.087 -0.688 1.161 1.244 -0.873 RESID 170 (L): -1.069 -0.277 -2.150 -1.104 -0.948 0.259 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 149 Average Difference: -0.283 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 162 Average Difference: -0.021 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 149 Average Difference: 0.135 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 149 Average Difference: -0.036 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 135 Average Difference: -0.210 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 149 Average Difference: -0.095 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 124.698 -3.040 RESID 22 (I): HA 4.102 4.102 4.444 -0.342 RESID 22 (I): C 175.789 175.789 175.540 0.249 RESID 22 (I): CA 61.047 61.047 60.387 0.660 RESID 22 (I): CB 38.686 38.686 39.081 -0.395 RESID 22 (I): H 8.103 8.103 8.303 -0.200 RESID 23 (H): N 122.480 122.480 123.193 -0.713 RESID 23 (H): HA 3.938 3.938 4.899 -0.961 RESID 23 (H): C 174.955 174.955 173.986 0.969 RESID 23 (H): CA 57.516 57.516 54.826 2.690 RESID 23 (H): CB 30.708 30.708 31.277 -0.569 RESID 23 (H): H 8.341 8.341 7.980 0.361 RESID 24 (T): N 117.908 117.908 116.209 1.699 RESID 24 (T): HA 4.341 4.341 4.527 -0.186 RESID 24 (T): C 174.238 174.238 174.603 -0.365 RESID 24 (T): CA 61.563 61.563 61.971 -0.408 RESID 24 (T): CB 70.142 70.142 70.583 -0.441 RESID 24 (T): H 8.413 8.413 8.480 -0.068 RESID 25 (S): N 117.761 117.761 118.850 -1.089 RESID 25 (S): HA 4.414 4.414 4.149 0.265 RESID 25 (S): C 174.211 174.211 173.293 0.918 RESID 25 (S): CA 58.373 58.373 59.932 -1.559 RESID 25 (S): CB 63.763 63.763 63.253 0.510 RESID 25 (S): H 8.363 8.363 8.709 -0.346 RESID 26 (Y): N 122.174 122.174 118.265 3.909 RESID 26 (Y): HA 4.515 4.515 4.797 -0.282 RESID 26 (Y): C 175.548 175.548 174.138 1.410 RESID 26 (Y): CA 58.225 58.225 56.335 1.890 RESID 26 (Y): CB 38.624 38.624 41.172 -2.548 RESID 26 (Y): H 8.183 8.183 7.348 0.835 RESID 27 (D): N 121.396 121.396 119.529 1.867 RESID 27 (D): HA 4.524 4.524 4.896 -0.372 RESID 27 (D): C 176.236 176.236 174.828 1.408 RESID 27 (D): CA 54.333 54.333 52.937 1.396 RESID 27 (D): CB 41.282 41.282 44.139 -2.857 RESID 27 (D): H 8.141 8.141 8.728 -0.587 RESID 28 (E): N 121.436 121.436 119.851 1.585 RESID 28 (E): HA 4.167 4.167 4.434 -0.267 RESID 28 (E): C 176.890 176.890 175.618 1.272 RESID 28 (E): CA 57.175 57.175 56.092 1.083 RESID 28 (E): CB 30.065 30.065 29.625 0.440 RESID 28 (E): H 8.246 8.246 8.565 -0.319 RESID 29 (Q): N 120.268 120.268 120.952 -0.684 RESID 29 (Q): HA 4.314 4.314 4.233 0.081 RESID 29 (Q): C 176.375 176.375 176.035 0.340 RESID 29 (Q): CA 56.269 56.269 56.219 0.050 RESID 29 (Q): CB 29.196 29.196 28.051 1.145 RESID 29 (Q): H 8.338 8.338 8.408 -0.070 RESID 30 (S): N 116.345 116.345 118.919 -2.574 RESID 30 (S): HA 4.423 4.423 4.436 -0.013 RESID 30 (S): C 174.837 174.837 175.426 -0.589 RESID 30 (S): CA 58.527 58.527 59.452 -0.925 RESID 30 (S): CB 63.711 63.711 63.948 -0.237 RESID 30 (S): H 8.237 8.237 8.762 -0.525 RESID 31 (S): N 117.653 117.653 116.050 1.603 RESID 31 (S): HA 4.428 4.428 4.601 -0.173 RESID 31 (S): C 175.167 175.167 174.376 0.791 RESID 31 (S): CA 58.667 58.667 57.915 0.752 RESID 31 (S): CB 63.791 63.791 64.338 -0.547 RESID 31 (S): H 8.316 8.316 8.106 0.210 RESID 32 (G): N 110.668 110.668 109.331 1.337 RESID 32 (G): C 174.269 174.269 172.862 1.407 RESID 32 (G): CA 45.428 45.428 45.103 0.325 RESID 32 (G): H 8.376 8.376 8.439 -0.063 RESID 33 (E): N 120.671 120.671 122.671 -2.000 RESID 33 (E): HA 4.266 4.266 4.280 -0.014 RESID 33 (E): C 176.648 176.648 175.885 0.763 RESID 33 (E): CA 56.632 56.632 57.085 -0.453 RESID 33 (E): CB 30.338 30.338 29.987 0.351 RESID 33 (E): H 8.237 8.237 8.526 -0.289 RESID 34 (S): N 116.984 116.984 118.700 -1.716 RESID 34 (S): HA 4.381 4.381 4.850 -0.469 RESID 34 (S): C 174.615 174.615 172.523 2.092 RESID 34 (S): CA 58.433 58.433 57.464 0.969 RESID 34 (S): CB 63.598 63.598 64.084 -0.486 RESID 34 (S): H 8.366 8.366 8.436 -0.070 RESID 35 (K): N 123.586 123.586 124.763 -1.177 RESID 35 (K): HA 4.321 4.321 4.741 -0.420 RESID 35 (K): C 176.366 176.366 174.102 2.264 RESID 35 (K): CA 56.170 56.170 55.642 0.528 RESID 35 (K): CB 32.986 32.986 34.368 -1.382 RESID 35 (K): H 8.329 8.329 8.513 -0.184 RESID 36 (V): N 121.344 121.344 124.695 -3.351 RESID 36 (V): HA 4.015 4.015 4.577 -0.562 RESID 36 (V): C 175.747 175.747 173.799 1.948 RESID 36 (V): CA 62.238 62.238 62.084 0.154 RESID 36 (V): CB 32.774 32.774 33.656 -0.881 RESID 36 (V): H 8.030 8.030 8.810 -0.780 RESID 37 (K): N 126.769 126.769 125.382 1.387 RESID 37 (K): HA 4.281 4.281 4.524 -0.243 RESID 37 (K): C 175.867 175.867 174.873 0.994 RESID 37 (K): CA 56.033 56.033 55.288 0.746 RESID 37 (K): CB 33.117 33.117 35.739 -2.622 RESID 37 (K): H 8.378 8.378 8.042 0.336 RESID 38 (K): N 124.778 124.778 122.303 2.475 RESID 38 (K): HA 4.317 4.317 4.431 -0.114 RESID 38 (K): C 176.011 176.011 175.653 0.358 RESID 38 (K): CA 56.002 56.002 56.234 -0.232 RESID 38 (K): CB 33.440 33.440 31.415 2.025 RESID 38 (K): H 8.401 8.401 8.328 0.073 RESID 39 (I): N 123.440 123.440 126.366 -2.926 RESID 39 (I): HA 4.209 4.209 4.359 -0.150 RESID 39 (I): C 176.063 176.063 176.829 -0.766 RESID 39 (I): CA 60.170 60.170 59.632 0.538 RESID 39 (I): CB 37.911 37.911 41.103 -3.192 RESID 39 (I): H 8.314 8.314 8.066 0.248 RESID 40 (E): N 126.731 126.731 123.313 3.418 RESID 40 (E): HA 4.370 4.370 3.897 0.473 RESID 40 (E): C 176.397 176.397 177.716 -1.319 RESID 40 (E): CA 56.399 56.399 58.781 -2.382 RESID 40 (E): CB 31.460 31.460 29.156 2.304 RESID 40 (E): H 9.424 9.424 8.711 0.713 RESID 41 (F): N 119.386 119.386 117.660 1.726 RESID 41 (F): HA 4.724 4.724 4.634 0.090 RESID 41 (F): C 173.027 173.027 177.060 -4.033 RESID 41 (F): CA 57.370 57.370 57.566 -0.197 RESID 41 (F): CB 39.458 39.458 38.693 0.765 RESID 41 (F): H 8.032 8.032 7.601 0.431 RESID 42 (S): N 114.993 114.993 114.048 0.945 RESID 42 (S): HA 4.608 4.608 4.651 -0.043 RESID 42 (S): C 174.066 174.066 172.754 1.312 RESID 42 (S): CA 58.585 58.585 58.859 -0.274 RESID 42 (S): CB 64.154 64.154 63.102 1.052 RESID 42 (S): H 8.968 8.968 8.117 0.851 RESID 43 (K): N 121.540 121.540 117.893 3.647 RESID 43 (K): HA 5.561 5.561 5.109 0.453 RESID 43 (K): C 174.981 174.981 174.811 0.170 RESID 43 (K): CA 55.952 55.952 54.910 1.042 RESID 43 (K): CB 34.829 34.829 36.121 -1.292 RESID 43 (K): H 8.154 8.154 7.292 0.862 RESID 44 (F): N 120.529 120.529 115.341 5.188 RESID 44 (F): HA 5.003 5.003 5.004 -0.001 RESID 44 (F): C 171.621 171.621 173.120 -1.499 RESID 44 (F): CA 56.626 56.626 56.794 -0.168 RESID 44 (F): CB 41.101 41.101 40.922 0.179 RESID 44 (F): H 8.627 8.627 8.596 0.031 RESID 45 (T): N 115.105 115.105 116.505 -1.400 RESID 45 (T): HA 5.436 5.436 5.214 0.222 RESID 45 (T): C 173.915 173.915 173.527 0.388 RESID 45 (T): CA 60.837 60.837 61.406 -0.569 RESID 45 (T): CB 71.049 71.049 71.549 -0.500 RESID 45 (T): H 8.543 8.543 8.454 0.089 RESID 46 (V): N 119.111 119.111 119.951 -0.840 RESID 46 (V): HA 4.863 4.863 4.725 0.138 RESID 46 (V): C 174.146 174.146 174.646 -0.500 RESID 46 (V): CA 58.535 58.535 58.896 -0.361 RESID 46 (V): CB 35.375 35.375 35.225 0.150 RESID 46 (V): H 9.026 9.026 8.487 0.539 RESID 47 (K): N 122.674 122.674 121.487 1.187 RESID 47 (K): HA 4.841 4.841 4.300 0.541 RESID 47 (K): C 176.640 176.640 176.346 0.294 RESID 47 (K): CA 56.289 56.289 57.707 -1.418 RESID 47 (K): CB 32.381 32.381 32.960 -0.579 RESID 47 (K): H 8.704 8.704 8.749 -0.045 RESID 48 (I): N 120.567 120.567 121.030 -0.463 RESID 48 (I): HA 5.294 5.294 4.868 0.426 RESID 48 (I): C 173.674 173.674 173.842 -0.168 RESID 48 (I): CA 59.008 59.008 60.237 -1.229 RESID 48 (I): CB 43.394 43.394 42.153 1.241 RESID 48 (I): H 8.766 8.766 7.918 0.848 RESID 49 (K): N 127.284 127.284 126.838 0.446 RESID 49 (K): HA 5.196 5.196 5.222 -0.026 RESID 49 (K): C 175.526 175.526 174.927 0.599 RESID 49 (K): CA 55.400 55.400 54.376 1.024 RESID 49 (K): CB 37.556 37.556 36.649 0.907 RESID 49 (K): H 9.294 9.294 9.033 0.261 RESID 50 (N): N 117.843 117.843 118.483 -0.640 RESID 50 (N): HA 5.855 5.855 5.506 0.349 RESID 50 (N): C 173.939 173.939 174.248 -0.309 RESID 50 (N): CA 51.276 51.276 52.030 -0.754 RESID 50 (N): CB 42.636 42.636 42.626 0.010 RESID 50 (N): H 9.292 9.292 9.317 -0.025 RESID 51 (K): N 120.763 120.763 121.681 -0.918 RESID 51 (K): HA 4.360 4.360 4.101 0.259 RESID 51 (K): C 176.971 176.971 176.256 0.715 RESID 51 (K): CA 55.522 55.522 56.331 -0.809 RESID 51 (K): CB 33.837 33.837 32.566 1.270 RESID 51 (K): H 7.272 7.272 8.352 -1.080 RESID 52 (D): N 124.813 124.813 127.062 -2.249 RESID 52 (D): HA 4.494 4.494 4.513 -0.019 RESID 52 (D): C 178.348 178.348 177.880 0.468 RESID 52 (D): CA 52.399 52.399 54.667 -2.268 RESID 52 (D): CB 41.332 41.332 42.469 -1.137 RESID 52 (D): H 8.619 8.619 8.235 0.384 RESID 53 (K): N 117.379 117.379 120.882 -3.503 RESID 53 (K): HA 4.006 4.006 4.048 -0.042 RESID 53 (K): C 177.515 177.515 177.690 -0.175 RESID 53 (K): CA 58.901 58.901 58.870 0.031 RESID 53 (K): CB 31.852 31.852 32.325 -0.473 RESID 53 (K): H 8.288 8.288 8.594 -0.306 RESID 54 (S): N 115.138 115.138 113.409 1.729 RESID 54 (S): HA 4.451 4.451 4.411 0.040 RESID 54 (S): C 173.965 173.965 174.812 -0.847 RESID 54 (S): CA 58.442 58.442 57.979 0.463 RESID 54 (S): CB 63.953 63.953 63.299 0.654 RESID 54 (S): H 8.060 8.060 7.795 0.265 RESID 55 (G): N 108.958 108.958 110.111 -1.153 RESID 55 (G): C 173.128 173.128 172.936 0.192 RESID 55 (G): CA 45.019 45.019 45.294 -0.275 RESID 55 (G): H 7.965 7.965 7.932 0.033 RESID 56 (N): N 119.113 119.113 117.502 1.611 RESID 56 (N): HA 4.671 4.671 4.632 0.039 RESID 56 (N): C 175.110 175.110 174.266 0.844 RESID 56 (N): CA 51.917 51.917 51.962 -0.045 RESID 56 (N): CB 39.826 39.826 41.042 -1.216 RESID 56 (N): H 8.140 8.140 7.584 0.556 RESID 57 (W): N 123.338 123.338 123.386 -0.048 RESID 57 (W): HA 4.710 4.710 4.771 -0.061 RESID 57 (W): C 176.939 176.939 176.639 0.300 RESID 57 (W): CA 57.354 57.354 57.117 0.237 RESID 57 (W): CB 30.127 30.127 29.779 0.348 RESID 57 (W): H 8.585 8.585 8.441 0.144 RESID 58 (T): N 119.326 119.326 119.449 -0.123 RESID 58 (T): HA 4.672 4.672 4.612 0.060 RESID 58 (T): C 172.866 172.866 173.243 -0.377 RESID 58 (T): CA 60.382 60.382 60.049 0.333 RESID 58 (T): CB 71.617 71.617 71.617 -0.000 RESID 58 (T): H 9.531 9.531 9.172 0.359 RESID 59 (D): N 124.683 124.683 126.066 -1.383 RESID 59 (D): HA 4.471 4.471 4.479 -0.008 RESID 59 (D): C 175.085 175.085 175.188 -0.103 RESID 59 (D): CA 57.143 57.143 55.215 1.928 RESID 59 (D): CB 40.513 40.513 41.460 -0.947 RESID 59 (D): H 8.569 8.569 8.647 -0.078 RESID 60 (L): N 125.831 125.831 124.509 1.322 RESID 60 (L): HA 4.624 4.624 4.624 0.000 RESID 60 (L): C 175.696 175.696 175.725 -0.029 RESID 60 (L): CA 55.849 55.849 54.389 1.460 RESID 60 (L): CB 43.167 43.167 44.325 -1.158 RESID 60 (L): H 8.686 8.686 8.425 0.261 RESID 61 (G): N 103.452 103.452 104.886 -1.434 RESID 61 (G): C 171.024 171.024 172.259 -1.235 RESID 61 (G): CA 46.548 46.548 45.397 1.151 RESID 61 (G): H 7.371 7.371 7.618 -0.247 RESID 62 (D): N 123.647 123.647 120.539 3.108 RESID 62 (D): HA 5.339 5.339 5.363 -0.024 RESID 62 (D): C 173.343 173.343 173.762 -0.419 RESID 62 (D): CA 53.103 53.103 53.816 -0.713 RESID 62 (D): CB 44.155 44.155 45.767 -1.612 RESID 62 (D): H 8.531 8.531 7.881 0.650 RESID 63 (L): N 125.040 125.040 124.169 0.871 RESID 63 (L): HA 5.013 5.013 4.710 0.303 RESID 63 (L): C 174.579 174.579 175.309 -0.730 RESID 63 (L): CA 52.944 52.944 53.687 -0.743 RESID 63 (L): CB 44.403 44.403 44.427 -0.024 RESID 63 (L): H 9.674 9.674 9.025 0.649 RESID 64 (V): N 128.001 128.001 129.243 -1.242 RESID 64 (V): HA 4.429 4.429 4.267 0.162 RESID 64 (V): C 175.506 175.506 175.147 0.359 RESID 64 (V): CA 60.930 60.930 61.908 -0.978 RESID 64 (V): CB 32.657 32.657 30.500 2.157 RESID 64 (V): H 9.380 9.380 9.084 0.296 RESID 65 (V): N 130.035 130.035 129.246 0.789 RESID 65 (V): HA 3.971 3.971 3.985 -0.014 RESID 65 (V): C 173.633 173.633 174.794 -1.161 RESID 65 (V): CA 61.631 61.631 61.188 0.443 RESID 65 (V): CB 31.282 31.282 30.306 0.976 RESID 65 (V): H 8.912 8.912 8.163 0.749 RESID 66 (R): N 124.079 124.079 128.253 -4.174 RESID 66 (R): HA 5.049 5.049 4.389 0.660 RESID 66 (R): C 174.282 174.282 174.704 -0.422 RESID 66 (R): CA 54.517 54.517 55.216 -0.699 RESID 66 (R): CB 34.148 34.148 31.798 2.350 RESID 66 (R): H 8.679 8.679 9.062 -0.383 RESID 67 (K): N 125.614 125.614 126.942 -1.328 RESID 67 (K): HA 4.449 4.449 4.386 0.063 RESID 67 (K): C 175.724 175.724 176.083 -0.359 RESID 67 (K): CA 55.211 55.211 55.225 -0.014 RESID 67 (K): CB 31.952 31.952 31.985 -0.033 RESID 67 (K): H 8.728 8.728 8.228 0.500 RESID 68 (E): N 129.498 129.498 124.732 4.766 RESID 68 (E): HA 4.644 4.644 4.316 0.328 RESID 68 (E): C 175.458 175.458 177.577 -2.119 RESID 68 (E): CA 54.342 54.342 55.379 -1.037 RESID 68 (E): CB 31.929 31.929 30.252 1.677 RESID 68 (E): H 8.108 8.108 8.051 0.057 RESID 69 (E): N 120.256 120.256 120.677 -0.421 RESID 69 (E): HA 3.861 3.861 4.166 -0.305 RESID 69 (E): C 177.059 177.059 176.604 0.455 RESID 69 (E): CA 59.739 59.739 58.454 1.285 RESID 69 (E): CB 29.169 29.169 29.692 -0.523 RESID 69 (E): H 8.739 8.739 8.750 -0.011 RESID 70 (N): N 113.475 113.475 115.862 -2.387 RESID 70 (N): HA 4.857 4.857 4.833 0.024 RESID 70 (N): C 174.568 174.568 174.409 0.159 RESID 70 (N): CA 51.934 51.934 52.647 -0.713 RESID 70 (N): CB 39.441 39.441 38.923 0.518 RESID 70 (N): H 7.939 7.939 8.224 -0.285 RESID 71 (G): N 109.686 109.686 107.072 2.614 RESID 71 (G): C 173.129 173.129 171.826 1.303 RESID 71 (G): CA 44.846 44.846 44.697 0.149 RESID 71 (G): H 8.828 8.828 7.335 1.493 RESID 72 (I): N 121.127 121.127 119.294 1.833 RESID 72 (I): HA 4.843 4.843 4.710 0.133 RESID 72 (I): C 173.362 173.362 173.627 -0.265 RESID 72 (I): CA 59.636 59.636 59.989 -0.353 RESID 72 (I): CB 43.589 43.589 41.577 2.013 RESID 72 (I): H 8.128 8.128 8.168 -0.040 RESID 73 (D): N 126.315 126.315 124.823 1.492 RESID 73 (D): HA 5.167 5.167 5.061 0.106 RESID 73 (D): C 174.750 174.750 174.441 0.309 RESID 73 (D): CA 53.162 53.162 52.479 0.683 RESID 73 (D): CB 44.978 44.978 44.648 0.330 RESID 73 (D): H 8.772 8.772 8.521 0.251 RESID 74 (T): N 113.015 113.015 115.565 -2.550 RESID 74 (T): HA 5.572 5.572 5.216 0.356 RESID 74 (T): C 173.614 173.614 173.497 0.117 RESID 74 (T): CA 58.733 58.733 59.284 -0.551 RESID 74 (T): CB 71.012 71.012 71.637 -0.625 RESID 74 (T): H 8.347 8.347 8.505 -0.158 RESID 75 (G): N 112.492 112.492 109.819 2.673 RESID 75 (G): C 170.952 170.952 172.079 -1.127 RESID 75 (G): CA 44.249 44.249 44.656 -0.407 RESID 75 (G): H 9.259 9.259 8.524 0.735 RESID 76 (L): N 125.155 125.155 125.651 -0.496 RESID 76 (L): HA 4.938 4.938 4.687 0.251 RESID 76 (L): C 174.874 174.874 174.854 0.020 RESID 76 (L): CA 53.275 53.275 54.431 -1.156 RESID 76 (L): CB 44.888 44.888 42.991 1.897 RESID 76 (L): H 8.686 8.686 8.468 0.218 RESID 77 (N): N 125.999 125.999 125.148 0.851 RESID 77 (N): HA 5.566 5.566 4.974 0.592 RESID 77 (N): C 174.084 174.084 173.761 0.323 RESID 77 (N): CA 51.687 51.687 52.752 -1.065 RESID 77 (N): CB 39.168 39.168 40.005 -0.837 RESID 77 (N): H 9.044 9.044 8.799 0.245 RESID 78 (A): N 127.701 127.701 129.225 -1.524 RESID 78 (A): HA 4.802 4.802 4.745 0.057 RESID 78 (A): C 177.648 177.648 177.342 0.306 RESID 78 (A): CA 51.309 51.309 50.146 1.163 RESID 78 (A): CB 20.880 20.880 18.343 2.537 RESID 78 (A): H 8.848 8.848 8.697 0.151 RESID 79 (G): N 114.006 114.006 112.879 1.127 RESID 79 (G): C 175.290 175.290 175.552 -0.262 RESID 79 (G): CA 47.274 47.274 46.505 0.769 RESID 79 (G): H 9.187 9.187 8.325 0.862 RESID 80 (G): N 109.673 109.673 112.654 -2.981 RESID 80 (G): C 173.590 173.590 173.464 0.126 RESID 80 (G): CA 45.304 45.304 44.672 0.632 RESID 80 (G): H 8.809 8.809 8.746 0.063 RESID 81 (H): N 121.025 121.025 121.374 -0.349 RESID 81 (H): HA 4.713 4.713 4.872 -0.159 RESID 81 (H): C 173.845 173.845 173.456 0.389 RESID 81 (H): CA 55.512 55.512 55.340 0.172 RESID 81 (H): CB 33.293 33.293 31.490 1.803 RESID 81 (H): H 7.960 7.960 7.804 0.156 RESID 82 (S): N 121.145 121.145 121.177 -0.032 RESID 82 (S): HA 5.548 5.548 5.531 0.017 RESID 82 (S): C 173.236 173.236 172.587 0.649 RESID 82 (S): CA 56.764 56.764 57.335 -0.571 RESID 82 (S): CB 64.349 64.349 65.922 -1.573 RESID 82 (S): H 8.219 8.219 8.504 -0.285 RESID 83 (A): N 126.866 126.866 125.532 1.334 RESID 83 (A): HA 4.502 4.502 4.597 -0.095 RESID 83 (A): C 176.119 176.119 175.712 0.407 RESID 83 (A): CA 51.292 51.292 51.793 -0.501 RESID 83 (A): CB 22.519 22.519 21.967 0.552 RESID 83 (A): H 8.027 8.027 8.685 -0.658 RESID 84 (T): N 117.798 117.798 115.610 2.188 RESID 84 (T): HA 4.202 4.202 4.247 -0.045 RESID 84 (T): C 172.498 172.498 174.133 -1.635 RESID 84 (T): CA 64.824 64.824 63.761 1.063 RESID 84 (T): CB 68.822 68.822 68.268 0.554 RESID 84 (T): H 8.273 8.273 8.291 -0.018 RESID 85 (F): N 131.757 131.757 125.260 6.497 RESID 85 (F): HA 4.807 4.807 4.503 0.303 RESID 85 (F): C 176.135 176.135 173.816 2.319 RESID 85 (F): CA 60.023 60.023 58.867 1.156 RESID 85 (F): CB 40.199 40.199 42.364 -2.165 RESID 85 (F): H 9.697 9.697 8.673 1.024 RESID 86 (F): N 111.641 111.641 111.617 0.024 RESID 86 (F): HA 5.132 5.132 4.821 0.311 RESID 86 (F): C 172.878 172.878 172.776 0.102 RESID 86 (F): CA 57.755 57.755 56.425 1.331 RESID 86 (F): CB 41.420 41.420 41.162 0.258 RESID 86 (F): H 7.519 7.519 7.754 -0.235 RESID 87 (S): N 115.945 115.945 114.669 1.276 RESID 87 (S): HA 5.531 5.531 5.240 0.291 RESID 87 (S): C 172.950 172.950 172.928 0.022 RESID 87 (S): CA 57.232 57.232 57.968 -0.736 RESID 87 (S): CB 66.926 66.926 66.855 0.071 RESID 87 (S): H 9.398 9.398 9.123 0.275 RESID 88 (L): N 118.674 118.674 117.468 1.206 RESID 88 (L): HA 5.056 5.056 5.025 0.031 RESID 88 (L): C 175.519 175.519 175.120 0.399 RESID 88 (L): CA 54.930 54.930 53.718 1.212 RESID 88 (L): CB 44.255 44.255 45.096 -0.841 RESID 88 (L): H 9.123 9.123 9.084 0.039 RESID 89 (E): N 121.094 121.094 119.266 1.828 RESID 89 (E): HA 4.434 4.434 4.436 -0.002 RESID 89 (E): C 177.285 177.285 177.705 -0.420 RESID 89 (E): CA 56.055 56.055 55.761 0.293 RESID 89 (E): CB 31.781 31.781 30.352 1.429 RESID 89 (E): H 8.915 8.915 8.661 0.254 RESID 90 (E): N 121.440 121.440 122.276 -0.836 RESID 90 (E): HA 3.971 3.971 3.919 0.052 RESID 90 (E): C 178.731 178.731 178.546 0.185 RESID 90 (E): CA 59.171 59.171 59.858 -0.687 RESID 90 (E): CB 29.604 29.604 29.642 -0.038 RESID 90 (E): H 8.447 8.447 8.508 -0.061 RESID 91 (E): N 115.741 115.741 117.134 -1.393 RESID 91 (E): HA 4.169 4.169 4.200 -0.031 RESID 91 (E): C 176.817 176.817 177.284 -0.467 RESID 91 (E): CA 58.878 58.878 58.259 0.619 RESID 91 (E): CB 29.299 29.299 29.466 -0.168 RESID 91 (E): H 9.053 9.053 8.688 0.365 RESID 92 (V): N 117.758 117.758 115.753 2.005 RESID 92 (V): HA 4.324 4.324 4.247 0.077 RESID 92 (V): C 175.784 175.784 176.495 -0.711 RESID 92 (V): CA 61.604 61.604 61.718 -0.114 RESID 92 (V): CB 33.306 33.306 32.652 0.654 RESID 92 (V): H 7.785 7.785 7.886 -0.101 RESID 93 (V): N 121.965 121.965 122.684 -0.719 RESID 93 (V): HA 3.305 3.305 3.627 -0.322 RESID 93 (V): C 176.584 176.584 177.681 -1.097 RESID 93 (V): CA 67.814 67.814 67.280 0.534 RESID 93 (V): CB 31.254 31.254 30.964 0.290 RESID 93 (V): H 7.630 7.630 7.524 0.106 RESID 94 (N): N 116.840 116.840 115.801 1.039 RESID 94 (N): HA 4.395 4.395 4.469 -0.074 RESID 94 (N): C 178.056 178.056 177.014 1.042 RESID 94 (N): CA 56.808 56.808 55.891 0.917 RESID 94 (N): CB 37.422 37.422 37.679 -0.257 RESID 94 (N): H 8.662 8.662 9.030 -0.368 RESID 95 (N): N 119.903 119.903 119.769 0.134 RESID 95 (N): HA 4.573 4.573 4.410 0.163 RESID 95 (N): C 176.018 176.018 177.292 -1.274 RESID 95 (N): CA 56.115 56.115 55.867 0.248 RESID 95 (N): CB 39.008 39.008 38.000 1.008 RESID 95 (N): H 8.364 8.364 7.765 0.599 RESID 96 (F): N 120.574 120.574 121.281 -0.707 RESID 96 (F): HA 3.436 3.436 4.409 -0.973 RESID 96 (F): C 175.391 175.391 177.484 -2.093 RESID 96 (F): CA 61.168 61.168 61.517 -0.349 RESID 96 (F): CB 39.263 39.263 39.418 -0.155 RESID 96 (F): H 8.781 8.781 8.845 -0.064 RESID 97 (V): N 116.641 116.641 118.767 -2.126 RESID 97 (V): HA 3.078 3.078 3.290 -0.212 RESID 97 (V): C 177.328 177.328 178.020 -0.692 RESID 97 (V): CA 66.882 66.882 66.446 0.436 RESID 97 (V): CB 31.674 31.674 30.936 0.738 RESID 97 (V): H 8.112 8.112 7.814 0.298 RESID 98 (K): N 118.744 118.744 120.927 -2.183 RESID 98 (K): HA 3.829 3.829 4.080 -0.251 RESID 98 (K): C 178.458 178.458 178.791 -0.333 RESID 98 (K): CA 59.464 59.464 60.003 -0.539 RESID 98 (K): CB 32.862 32.862 32.724 0.138 RESID 98 (K): H 7.205 7.205 7.773 -0.568 RESID 99 (V): N 117.524 117.524 114.361 3.163 RESID 99 (V): HA 3.542 3.542 4.064 -0.522 RESID 99 (V): C 179.869 179.869 176.705 3.164 RESID 99 (V): CA 65.258 65.258 64.548 0.710 RESID 99 (V): CB 30.946 30.946 30.703 0.243 RESID 99 (V): H 8.801 8.801 7.924 0.877 RESID 100 (M): N 118.084 118.084 118.531 -0.447 RESID 100 (M): HA 4.363 4.363 4.652 -0.289 RESID 100 (M): C 173.419 173.419 174.899 -1.480 RESID 100 (M): CA 54.871 54.871 55.861 -0.990 RESID 100 (M): CB 30.403 30.403 32.987 -2.584 RESID 100 (M): H 7.936 7.936 7.524 0.412 RESID 101 (T): N 98.633 98.633 109.729 -11.096 RESID 101 (T): HA 4.481 4.481 4.501 -0.020 RESID 101 (T): C 175.633 175.633 175.209 0.424 RESID 101 (T): CA 61.276 61.276 62.953 -1.677 RESID 101 (T): CB 71.116 71.116 70.723 0.393 RESID 101 (T): H 6.872 6.872 7.629 -0.757 RESID 102 (E): N 116.446 116.446 120.949 -4.503 RESID 102 (E): HA 4.511 4.511 4.538 -0.027 RESID 102 (E): C 177.524 177.524 176.013 1.511 RESID 102 (E): CA 56.440 56.440 55.859 0.581 RESID 102 (E): CB 32.670 32.670 33.189 -0.519 RESID 102 (E): H 8.012 8.012 8.352 -0.340 RESID 103 (G): N 110.008 110.008 107.590 2.418 RESID 103 (G): C 172.048 172.048 174.022 -1.974 RESID 103 (G): CA 43.366 43.366 44.873 -1.507 RESID 103 (G): H 7.662 7.662 7.378 0.284 RESID 104 (G): N 108.338 108.338 107.079 1.259 RESID 104 (G): C 171.098 171.098 171.005 0.093 RESID 104 (G): CA 44.777 44.777 45.398 -0.621 RESID 104 (G): H 7.945 7.945 7.818 0.127 RESID 105 (S): N 115.693 115.693 114.300 1.393 RESID 105 (S): HA 5.830 5.830 5.332 0.498 RESID 105 (S): C 173.498 173.498 173.210 0.288 RESID 105 (S): CA 56.368 56.368 57.342 -0.974 RESID 105 (S): CB 66.417 66.417 64.383 2.034 RESID 105 (S): H 8.380 8.380 7.691 0.689 RESID 106 (F): N 118.465 118.465 123.629 -5.164 RESID 106 (F): HA 4.910 4.910 4.870 0.040 RESID 106 (F): C 171.435 171.435 174.707 -3.272 RESID 106 (F): CA 55.978 55.978 55.945 0.033 RESID 106 (F): CB 41.362 41.362 43.286 -1.925 RESID 106 (F): H 8.668 8.668 8.030 0.638 RESID 107 (K): N 120.523 120.523 122.319 -1.796 RESID 107 (K): HA 4.305 4.305 4.827 -0.522 RESID 107 (K): C 176.182 176.182 177.429 -1.247 RESID 107 (K): CA 55.728 55.728 56.136 -0.408 RESID 107 (K): CB 33.773 33.773 33.312 0.461 RESID 107 (K): H 8.170 8.170 8.581 -0.411 RESID 108 (T): N 114.065 114.065 112.624 1.441 RESID 108 (T): HA 4.488 4.488 4.861 -0.373 RESID 108 (T): C 173.924 173.924 175.174 -1.250 RESID 108 (T): CA 60.806 60.806 59.718 1.089 RESID 108 (T): CB 70.606 70.606 72.832 -2.226 RESID 108 (T): H 7.717 7.717 8.626 -0.909 RESID 109 (S): N 117.669 117.669 116.680 0.989 RESID 109 (S): HA 4.538 4.538 4.312 0.226 RESID 109 (S): C 176.265 176.265 174.751 1.514 RESID 109 (S): CA 59.684 59.684 60.968 -1.284 RESID 109 (S): CB 62.627 62.627 63.644 -1.017 RESID 109 (S): H 9.025 9.025 8.503 0.522 RESID 110 (L): N 122.502 122.502 119.297 3.205 RESID 110 (L): HA 4.663 4.663 4.995 -0.332 RESID 110 (L): C 174.426 174.426 174.574 -0.148 RESID 110 (L): CA 54.712 54.712 54.326 0.386 RESID 110 (L): CB 46.991 46.991 47.184 -0.193 RESID 110 (L): H 7.206 7.206 7.928 -0.722 RESID 111 (Y): N 122.846 122.846 120.566 2.280 RESID 111 (Y): HA 4.512 4.512 4.929 -0.417 RESID 111 (Y): C 173.016 173.016 173.910 -0.894 RESID 111 (Y): CA 58.230 58.230 57.556 0.674 RESID 111 (Y): CB 41.621 41.621 40.831 0.790 RESID 111 (Y): H 8.464 8.464 8.212 0.252 RESID 112 (Y): N 124.215 124.215 127.649 -3.434 RESID 112 (Y): HA 4.479 4.479 4.512 -0.033 RESID 112 (Y): C 176.308 176.308 176.355 -0.047 RESID 112 (Y): CA 58.645 58.645 58.864 -0.219 RESID 112 (Y): CB 40.248 40.248 40.022 0.226 RESID 112 (Y): H 7.800 7.800 8.064 -0.264 RESID 113 (G): N 105.222 105.222 106.179 -0.957 RESID 113 (G): C 171.965 171.965 173.565 -1.600 RESID 113 (G): CA 45.855 45.855 44.500 1.355 RESID 113 (G): H 6.798 6.798 7.450 -0.652 RESID 114 (Y): N 121.683 121.683 122.132 -0.449 RESID 114 (Y): HA 4.847 4.847 4.599 0.248 RESID 114 (Y): C 175.281 175.281 177.567 -2.286 RESID 114 (Y): CA 55.035 55.035 58.182 -3.147 RESID 114 (Y): CB 40.789 40.789 40.060 0.729 RESID 114 (Y): H 8.778 8.778 8.517 0.261 RESID 115 (K): N 119.987 119.987 121.579 -1.592 RESID 115 (K): HA 3.708 3.708 3.863 -0.155 RESID 115 (K): C 175.405 175.405 177.302 -1.897 RESID 115 (K): CA 58.829 58.829 58.037 0.792 RESID 115 (K): CB 33.096 33.096 31.489 1.607 RESID 115 (K): H 5.401 5.401 7.697 -2.296 RESID 116 (E): N 117.051 117.051 116.159 0.892 RESID 116 (E): HA 4.346 4.346 4.183 0.163 RESID 116 (E): C 176.393 176.393 176.669 -0.276 RESID 116 (E): CA 56.627 56.627 57.621 -0.994 RESID 116 (E): CB 29.883 29.883 29.696 0.187 RESID 116 (E): H 7.583 7.583 8.077 -0.494 RESID 117 (E): N 120.060 120.060 119.184 0.876 RESID 117 (E): C 178.366 178.366 178.083 0.283 RESID 117 (E): CA 57.015 57.015 56.561 0.454 RESID 117 (E): CB 32.376 32.376 30.320 2.056 RESID 117 (E): H 8.047 8.047 7.823 0.224 RESID 118 (Q): N 121.938 121.938 125.797 -3.859 RESID 118 (Q): HA 3.957 3.957 4.141 -0.184 RESID 118 (Q): C 177.462 177.462 177.168 0.294 RESID 118 (Q): CA 59.145 59.145 58.632 0.513 RESID 118 (Q): CB 28.005 28.005 28.701 -0.696 RESID 118 (Q): H 8.911 8.911 9.130 -0.219 RESID 119 (S): N 113.126 113.126 112.318 0.808 RESID 119 (S): HA 4.057 4.057 4.520 -0.463 RESID 119 (S): C 175.998 175.998 175.479 0.519 RESID 119 (S): CA 59.581 59.581 59.380 0.201 RESID 119 (S): CB 64.139 64.139 63.440 0.699 RESID 119 (S): H 8.433 8.433 7.999 0.434 RESID 120 (V): N 123.203 123.203 123.781 -0.578 RESID 120 (V): HA 4.023 4.023 4.103 -0.080 RESID 120 (V): C 175.262 175.262 176.484 -1.222 RESID 120 (V): CA 65.339 65.339 64.781 0.557 RESID 120 (V): CB 32.011 32.011 31.457 0.554 RESID 120 (V): H 7.206 7.206 7.460 -0.254 RESID 121 (I): N 117.668 117.668 117.358 0.310 RESID 121 (I): HA 4.016 4.016 3.916 0.100 RESID 121 (I): C 177.206 177.206 177.167 0.039 RESID 121 (I): CA 63.076 63.076 63.061 0.015 RESID 121 (I): CB 37.180 37.180 38.150 -0.970 RESID 121 (I): H 7.088 7.088 8.110 -1.022 RESID 122 (N): N 114.907 114.907 114.961 -0.054 RESID 122 (N): HA 4.958 4.958 4.907 0.051 RESID 122 (N): C 176.159 176.159 175.355 0.804 RESID 122 (N): CA 54.155 54.155 53.149 1.006 RESID 122 (N): CB 41.071 41.071 41.566 -0.495 RESID 122 (N): H 8.628 8.628 7.907 0.721 RESID 123 (G): N 110.203 110.203 109.054 1.149 RESID 123 (G): C 173.332 173.332 173.120 0.212 RESID 123 (G): CA 44.598 44.598 44.606 -0.008 RESID 123 (G): H 8.201 8.201 8.257 -0.056 RESID 124 (I): N 117.657 117.657 122.210 -4.553 RESID 124 (I): HA 4.391 4.391 4.201 0.190 RESID 124 (I): C 175.895 175.895 175.325 0.570 RESID 124 (I): CA 59.987 59.987 60.294 -0.307 RESID 124 (I): CB 41.246 41.246 39.375 1.871 RESID 124 (I): H 8.697 8.697 7.895 0.802 RESID 125 (Q): N 125.464 125.464 127.041 -1.577 RESID 125 (Q): HA 4.716 4.716 4.431 0.285 RESID 125 (Q): C 176.524 176.524 176.243 0.281 RESID 125 (Q): CA 55.350 55.350 56.330 -0.980 RESID 125 (Q): CB 30.532 30.532 29.293 1.239 RESID 125 (Q): H 8.692 8.692 8.621 0.071 RESID 126 (N): N 116.781 116.781 115.365 1.416 RESID 126 (N): HA 4.782 4.782 4.365 0.417 RESID 126 (N): C 174.174 174.174 174.740 -0.566 RESID 126 (N): CA 54.159 54.159 54.281 -0.122 RESID 126 (N): CB 37.012 37.012 37.163 -0.151 RESID 126 (N): H 7.926 7.926 8.504 -0.578 RESID 127 (K): N 118.761 118.761 121.504 -2.743 RESID 127 (K): HA 4.025 4.025 4.082 -0.057 RESID 127 (K): C 176.391 176.391 175.917 0.474 RESID 127 (K): CA 56.058 56.058 56.502 -0.445 RESID 127 (K): CB 33.075 33.075 32.968 0.107 RESID 127 (K): H 7.157 7.157 7.422 -0.265 RESID 128 (E): N 132.000 132.000 125.976 6.024 RESID 128 (E): HA 4.391 4.391 4.459 -0.068 RESID 128 (E): C 174.446 174.446 175.575 -1.129 RESID 128 (E): CA 56.031 56.031 56.401 -0.370 RESID 128 (E): CB 30.573 30.573 30.341 0.232 RESID 128 (E): H 8.981 8.981 8.546 0.435 RESID 129 (I): N 129.425 129.425 126.452 2.973 RESID 129 (I): HA 4.120 4.120 4.231 -0.111 RESID 129 (I): C 173.679 173.679 174.617 -0.938 RESID 129 (I): CA 58.593 58.593 58.761 -0.168 RESID 129 (I): CB 36.372 36.372 39.520 -3.148 RESID 129 (I): H 8.605 8.605 7.848 0.757 RESID 130 (I): N 126.991 126.991 129.154 -2.163 RESID 130 (I): HA 4.685 4.685 4.623 0.062 RESID 130 (I): C 176.952 176.952 175.776 1.176 RESID 130 (I): CA 59.918 59.918 60.201 -0.283 RESID 130 (I): CB 39.603 39.603 38.770 0.833 RESID 130 (I): H 8.333 8.333 8.752 -0.419 RESID 131 (T): N 118.698 118.698 119.869 -1.171 RESID 131 (T): HA 5.903 5.903 5.451 0.452 RESID 131 (T): C 174.733 174.733 174.778 -0.045 RESID 131 (T): CA 58.391 58.391 59.955 -1.564 RESID 131 (T): CB 71.169 71.169 70.478 0.691 RESID 131 (T): H 9.556 9.556 8.754 0.802 RESID 132 (K): N 119.340 119.340 119.891 -0.551 RESID 132 (K): HA 4.711 4.711 4.690 0.021 RESID 132 (K): C 174.454 174.454 174.532 -0.078 RESID 132 (K): CA 54.841 54.841 55.179 -0.338 RESID 132 (K): CB 36.059 36.059 35.502 0.557 RESID 132 (K): H 8.986 8.986 8.687 0.299 RESID 133 (I): N 122.404 122.404 124.149 -1.745 RESID 133 (I): HA 5.053 5.053 4.704 0.349 RESID 133 (I): C 176.527 176.527 176.446 0.081 RESID 133 (I): CA 61.252 61.252 61.714 -0.462 RESID 133 (I): CB 38.328 38.328 38.297 0.031 RESID 133 (I): H 8.560 8.560 8.764 -0.204 RESID 134 (E): N 128.438 128.438 127.996 0.442 RESID 134 (E): HA 4.727 4.727 4.597 0.130 RESID 134 (E): C 174.467 174.467 174.969 -0.502 RESID 134 (E): CA 54.922 54.922 54.878 0.044 RESID 134 (E): CB 34.668 34.668 34.207 0.461 RESID 134 (E): H 9.412 9.412 8.881 0.531 RESID 135 (K): N 123.027 123.027 122.954 0.073 RESID 135 (K): HA 4.957 4.957 4.873 0.084 RESID 135 (K): C 176.433 176.433 176.428 0.005 RESID 135 (K): CA 55.789 55.789 56.759 -0.970 RESID 135 (K): CB 33.535 33.535 33.398 0.137 RESID 135 (K): H 8.790 8.790 8.606 0.184 RESID 136 (I): N 125.979 125.979 120.383 5.596 RESID 136 (I): HA 4.059 4.059 4.313 -0.254 RESID 136 (I): C 175.979 175.979 176.398 -0.419 RESID 136 (I): CA 61.403 61.403 62.117 -0.714 RESID 136 (I): CB 39.308 39.308 39.244 0.064 RESID 136 (I): H 9.023 9.023 8.151 0.872 RESID 137 (D): N 128.442 128.442 118.891 9.551 RESID 137 (D): HA 4.285 4.285 4.806 -0.521 RESID 137 (D): C 176.425 176.425 177.111 -0.686 RESID 137 (D): CA 55.459 55.459 53.799 1.660 RESID 137 (D): CB 39.833 39.833 41.961 -2.127 RESID 137 (D): H 9.394 9.394 8.554 0.840 RESID 138 (G): N 102.670 102.670 107.544 -4.874 RESID 138 (G): C 173.883 173.883 174.287 -0.404 RESID 138 (G): CA 45.635 45.635 44.928 0.707 RESID 138 (G): H 8.532 8.532 8.073 0.459 RESID 139 (T): N 118.157 118.157 119.654 -1.497 RESID 139 (T): HA 4.536 4.536 4.920 -0.384 RESID 139 (T): C 172.950 172.950 173.622 -0.672 RESID 139 (T): CA 61.600 61.600 62.479 -0.879 RESID 139 (T): CB 71.414 71.414 69.868 1.546 RESID 139 (T): H 7.813 7.813 7.915 -0.102 RESID 140 (E): N 123.684 123.684 126.355 -2.671 RESID 140 (E): HA 4.419 4.419 4.283 0.136 RESID 140 (E): C 175.667 175.667 175.375 0.292 RESID 140 (E): CA 57.859 57.859 56.946 0.913 RESID 140 (E): CB 31.315 31.315 30.051 1.264 RESID 140 (E): H 8.806 8.806 8.561 0.245 RESID 141 (Y): N 123.889 123.889 122.843 1.046 RESID 141 (Y): HA 4.773 4.773 5.322 -0.549 RESID 141 (Y): C 174.941 174.941 175.411 -0.470 RESID 141 (Y): CA 57.473 57.473 57.118 0.355 RESID 141 (Y): CB 41.317 41.317 42.382 -1.065 RESID 141 (Y): H 9.458 9.458 8.925 0.533 RESID 142 (I): N 122.580 122.580 121.259 1.321 RESID 142 (I): HA 4.879 4.879 5.076 -0.197 RESID 142 (I): C 175.246 175.246 174.352 0.894 RESID 142 (I): CA 57.969 57.969 58.873 -0.904 RESID 142 (I): CB 37.954 37.954 42.157 -4.203 RESID 142 (I): H 9.181 9.181 9.155 0.026 RESID 143 (T): N 118.894 118.894 120.978 -2.084 RESID 143 (T): HA 5.959 5.959 5.160 0.799 RESID 143 (T): C 174.140 174.140 173.309 0.831 RESID 143 (T): CA 58.448 58.448 59.291 -0.842 RESID 143 (T): CB 71.840 71.840 71.785 0.054 RESID 143 (T): H 9.312 9.312 9.029 0.283 RESID 144 (F): N 113.633 113.633 116.650 -3.017 RESID 144 (F): HA 5.289 5.289 5.484 -0.195 RESID 144 (F): C 173.728 173.728 174.286 -0.558 RESID 144 (F): CA 56.725 56.725 55.941 0.784 RESID 144 (F): CB 41.335 41.335 41.767 -0.432 RESID 144 (F): H 8.548 8.548 7.490 1.058 RESID 145 (S): N 114.684 114.684 117.312 -2.628 RESID 145 (S): HA 5.515 5.515 4.707 0.808 RESID 145 (S): C 174.934 174.934 174.911 0.023 RESID 145 (S): CA 57.356 57.356 57.574 -0.218 RESID 145 (S): CB 65.118 65.118 63.983 1.135 RESID 145 (S): H 8.425 8.425 8.338 0.087 RESID 146 (G): N 111.303 111.303 112.081 -0.778 RESID 146 (G): C 173.182 173.182 173.476 -0.294 RESID 146 (G): CA 43.956 43.956 43.748 0.208 RESID 146 (G): H 9.069 9.069 8.769 0.300 RESID 147 (D): N 127.236 127.236 118.712 8.524 RESID 147 (D): HA 4.932 4.932 4.733 0.199 RESID 147 (D): C 175.280 175.280 175.862 -0.582 RESID 147 (D): CA 52.141 52.141 52.666 -0.526 RESID 147 (D): CB 45.216 45.216 42.937 2.279 RESID 147 (D): H 10.227 10.227 8.928 1.299 RESID 148 (K): N 118.854 118.854 120.536 -1.682 RESID 148 (K): HA 4.443 4.443 4.708 -0.265 RESID 148 (K): C 176.246 176.246 177.154 -0.908 RESID 148 (K): CA 56.733 56.733 56.220 0.513 RESID 148 (K): CB 33.737 33.737 32.590 1.147 RESID 148 (K): H 8.313 8.313 8.375 -0.062 RESID 149 (I): N 122.932 122.932 122.040 0.892 RESID 149 (I): HA 4.291 4.291 4.252 0.039 RESID 149 (I): C 177.632 177.632 175.047 2.585 RESID 149 (I): CA 59.410 59.410 59.858 -0.448 RESID 149 (I): CB 37.690 37.690 38.938 -1.248 RESID 149 (I): H 8.252 8.252 7.798 0.454 RESID 150 (K): N 128.757 128.757 121.999 6.758 RESID 150 (K): HA 3.986 3.986 4.139 -0.153 RESID 150 (K): C 176.862 176.862 178.520 -1.658 RESID 150 (K): CA 58.351 58.351 58.215 0.137 RESID 150 (K): CB 32.996 32.996 33.008 -0.012 RESID 150 (K): H 8.880 8.880 8.780 0.100 RESID 151 (N): N 117.661 117.661 118.200 -0.539 RESID 151 (N): HA 4.463 4.463 4.528 -0.065 RESID 151 (N): C 174.654 174.654 176.683 -2.029 RESID 151 (N): CA 54.591 54.591 55.259 -0.668 RESID 151 (N): CB 37.578 37.578 37.903 -0.325 RESID 151 (N): H 9.036 9.036 8.667 0.369 RESID 152 (S): N 112.891 112.891 113.781 -0.890 RESID 152 (S): HA 4.697 4.697 4.464 0.233 RESID 152 (S): C 175.168 175.168 174.662 0.506 RESID 152 (S): CA 57.309 57.309 59.228 -1.919 RESID 152 (S): CB 64.910 64.910 63.608 1.302 RESID 152 (S): H 7.879 7.879 8.248 -0.369 RESID 153 (G): N 112.014 112.014 108.057 3.957 RESID 153 (G): C 174.526 174.526 172.918 1.608 RESID 153 (G): CA 46.764 46.764 45.202 1.562 RESID 153 (G): H 8.666 8.666 8.147 0.519 RESID 154 (D): N 120.149 120.149 119.945 0.204 RESID 154 (D): HA 4.523 4.523 4.750 -0.227 RESID 154 (D): C 175.522 175.522 175.973 -0.451 RESID 154 (D): CA 54.241 54.241 53.167 1.074 RESID 154 (D): CB 40.872 40.872 41.317 -0.445 RESID 154 (D): H 8.466 8.466 8.478 -0.012 RESID 155 (K): N 120.808 120.808 119.579 1.229 RESID 155 (K): HA 4.328 4.328 4.491 -0.163 RESID 155 (K): C 175.608 175.608 175.311 0.297 RESID 155 (K): CA 56.149 56.149 55.228 0.921 RESID 155 (K): CB 33.722 33.722 33.214 0.508 RESID 155 (K): H 7.734 7.734 7.997 -0.263 RESID 156 (V): N 116.562 116.562 114.343 2.219 RESID 156 (V): HA 4.750 4.750 4.859 -0.109 RESID 156 (V): C 175.889 175.889 175.762 0.127 RESID 156 (V): CA 59.173 59.173 59.061 0.112 RESID 156 (V): CB 34.912 34.912 33.258 1.654 RESID 156 (V): H 7.950 7.950 8.173 -0.223 RESID 157 (A): N 125.977 125.977 127.871 -1.894 RESID 157 (A): HA 4.167 4.167 4.165 0.002 RESID 157 (A): C 176.522 176.522 176.231 0.291 RESID 157 (A): CA 52.288 52.288 52.352 -0.065 RESID 157 (A): CB 20.406 20.406 19.412 0.994 RESID 157 (A): H 7.906 7.906 8.692 -0.786 RESID 158 (E): N 120.197 120.197 124.053 -3.856 RESID 158 (E): HA 4.903 4.903 5.317 -0.414 RESID 158 (E): C 173.637 173.637 175.488 -1.851 RESID 158 (E): CA 56.047 56.047 54.423 1.624 RESID 158 (E): CB 35.003 35.003 33.696 1.307 RESID 158 (E): H 7.937 7.937 8.308 -0.371 RESID 159 (Y): N 118.334 118.334 121.610 -3.276 RESID 159 (Y): HA 5.565 5.565 5.349 0.216 RESID 159 (Y): C 174.450 174.450 174.039 0.411 RESID 159 (Y): CA 57.720 57.720 56.423 1.297 RESID 159 (Y): CB 43.959 43.959 43.441 0.518 RESID 159 (Y): H 8.459 8.459 7.786 0.673 RESID 160 (A): N 118.556 118.556 121.110 -2.554 RESID 160 (A): HA 5.504 5.504 5.247 0.257 RESID 160 (A): C 176.345 176.345 175.261 1.084 RESID 160 (A): CA 50.694 50.694 50.685 0.009 RESID 160 (A): CB 22.957 22.957 21.972 0.985 RESID 160 (A): H 8.280 8.280 8.941 -0.661 RESID 161 (I): N 120.632 120.632 122.734 -2.102 RESID 161 (I): HA 4.499 4.499 4.646 -0.147 RESID 161 (I): C 174.583 174.583 175.776 -1.193 RESID 161 (I): CA 60.379 60.379 59.673 0.706 RESID 161 (I): CB 43.741 43.741 42.705 1.036 RESID 161 (I): H 9.219 9.219 9.190 0.029 RESID 162 (S): N 124.538 124.538 122.430 2.108 RESID 162 (S): HA 3.306 3.306 3.806 -0.500 RESID 162 (S): C 175.098 175.098 175.584 -0.486 RESID 162 (S): CA 59.065 59.065 58.722 0.343 RESID 162 (S): CB 62.811 62.811 62.490 0.321 RESID 162 (S): H 9.562 9.562 8.997 0.565 RESID 163 (L): N 130.239 130.239 128.387 1.852 RESID 163 (L): HA 4.091 4.091 4.014 0.077 RESID 163 (L): C 178.459 178.459 177.933 0.526 RESID 163 (L): CA 57.766 57.766 57.829 -0.063 RESID 163 (L): CB 42.654 42.654 42.046 0.608 RESID 163 (L): H 8.248 8.248 8.088 0.160 RESID 164 (E): N 118.517 118.517 117.440 1.077 RESID 164 (E): HA 3.839 3.839 3.955 -0.116 RESID 164 (E): C 179.254 179.254 179.035 0.219 RESID 164 (E): CA 59.285 59.285 59.354 -0.069 RESID 164 (E): CB 29.291 29.291 29.140 0.151 RESID 164 (E): H 8.652 8.652 7.793 0.859 RESID 165 (E): N 117.450 117.450 119.148 -1.698 RESID 165 (E): HA 3.904 3.904 4.121 -0.217 RESID 165 (E): C 179.324 179.324 178.948 0.376 RESID 165 (E): CA 59.294 59.294 58.293 1.001 RESID 165 (E): CB 30.232 30.232 29.698 0.534 RESID 165 (E): H 7.339 7.339 7.637 -0.298 RESID 166 (L): N 120.525 120.525 120.778 -0.253 RESID 166 (L): HA 3.781 3.781 4.162 -0.381 RESID 166 (L): C 178.581 178.581 179.483 -0.902 RESID 166 (L): CA 58.558 58.558 57.757 0.801 RESID 166 (L): CB 41.547 41.547 41.943 -0.396 RESID 166 (L): H 7.582 7.582 7.951 -0.369 RESID 167 (K): N 118.242 118.242 118.638 -0.396 RESID 167 (K): HA 3.701 3.701 3.772 -0.071 RESID 167 (K): C 178.673 178.673 178.692 -0.019 RESID 167 (K): CA 60.131 60.131 59.940 0.191 RESID 167 (K): CB 32.475 32.475 32.012 0.463 RESID 167 (K): H 8.759 8.759 8.137 0.622 RESID 168 (K): N 115.185 115.185 117.584 -2.399 RESID 168 (K): HA 3.900 3.900 3.993 -0.093 RESID 168 (K): C 176.750 176.750 177.869 -1.119 RESID 168 (K): CA 58.332 58.332 58.601 -0.269 RESID 168 (K): CB 32.509 32.509 32.218 0.291 RESID 168 (K): H 7.492 7.492 8.013 -0.521 RESID 169 (N): N 113.491 113.491 114.019 -0.528 RESID 169 (N): HA 4.272 4.272 4.633 -0.361 RESID 169 (N): C 174.680 174.680 175.244 -0.564 RESID 169 (N): CA 54.678 54.678 52.995 1.683 RESID 169 (N): CB 40.335 40.335 38.526 1.809 RESID 169 (N): H 6.740 6.740 7.786 -1.046 RESID 170 (L): N 119.584 119.584 119.749 -0.165 RESID 170 (L): HA 4.107 4.107 4.443 -0.336 RESID 170 (L): C 173.992 173.992 176.753 -2.761 RESID 170 (L): CA 54.219 54.219 55.261 -1.042 RESID 170 (L): CB 41.488 41.488 42.855 -1.367 RESID 170 (L): H 7.686 7.686 7.547 0.139 N HA C CA CB H RESID 23 (H): -0.713 -0.961 0.969 2.690 -0.569 0.361 RESID 24 (T): 1.699 -0.186 -0.365 -0.408 -0.441 -0.068 RESID 25 (S): -1.089 0.265 0.918 -1.559 0.510 -0.346 RESID 26 (Y): 3.909 -0.282 1.410 1.890 -2.548 0.835 RESID 27 (D): 1.867 -0.372 1.408 1.396 -2.857 -0.587 RESID 28 (E): 1.585 -0.267 1.272 1.083 0.440 -0.319 RESID 29 (Q): -0.684 0.081 0.340 0.050 1.145 -0.070 RESID 30 (S): -2.574 -0.013 -0.589 -0.925 -0.237 -0.525 RESID 31 (S): 1.603 -0.173 0.791 0.752 -0.547 0.210 RESID 32 (G): 1.337 ----- 1.407 0.325 ----- -0.063 RESID 33 (E): -2.000 -0.014 0.763 -0.453 0.351 -0.289 RESID 34 (S): -1.716 -0.469 2.092 0.969 -0.486 -0.070 RESID 35 (K): -1.177 -0.420 2.264 0.528 -1.382 -0.184 RESID 36 (V): -3.351 -0.562 1.948 0.154 -0.881 -0.780 RESID 37 (K): 1.387 -0.243 0.994 0.746 -2.622 0.336 RESID 38 (K): 2.475 -0.114 0.358 -0.232 2.025 0.073 RESID 39 (I): -2.926 -0.150 -0.766 0.538 -3.192 0.248 RESID 40 (E): 3.418 0.473 -1.319 -2.382 2.304 0.713 RESID 41 (F): 1.726 0.090 -4.033 -0.197 0.765 0.431 RESID 42 (S): 0.945 -0.043 1.312 -0.274 1.052 0.851 RESID 43 (K): 3.647 0.453 0.170 1.042 -1.292 0.862 RESID 44 (F): 5.188 -0.001 -1.499 -0.168 0.179 0.031 RESID 45 (T): -1.400 0.222 0.388 -0.569 -0.500 0.089 RESID 46 (V): -0.840 0.138 -0.500 -0.361 0.150 0.539 RESID 47 (K): 1.187 0.541 0.294 -1.418 -0.579 -0.045 RESID 48 (I): -0.463 0.426 -0.168 -1.229 1.241 0.848 RESID 49 (K): 0.446 -0.026 0.599 1.024 0.907 0.261 RESID 50 (N): -0.640 0.349 -0.309 -0.754 0.010 -0.025 RESID 51 (K): -0.918 0.259 0.715 -0.809 1.270 -1.080 RESID 52 (D): -2.249 -0.019 0.468 -2.268 -1.137 0.384 RESID 53 (K): -3.503 -0.042 -0.175 0.031 -0.473 -0.306 RESID 54 (S): 1.729 0.040 -0.847 0.463 0.654 0.265 RESID 55 (G): -1.153 ----- 0.192 -0.275 ----- 0.033 RESID 56 (N): 1.611 0.039 0.844 -0.045 -1.216 0.556 RESID 57 (W): -0.048 -0.061 0.300 0.237 0.348 0.144 RESID 58 (T): -0.123 0.060 -0.377 0.333 -0.000 0.359 RESID 59 (D): -1.383 -0.008 -0.103 1.928 -0.947 -0.078 RESID 60 (L): 1.322 0.000 -0.029 1.460 -1.158 0.261 RESID 61 (G): -1.434 ----- -1.235 1.151 ----- -0.247 RESID 62 (D): 3.108 -0.024 -0.419 -0.713 -1.612 0.650 RESID 63 (L): 0.871 0.303 -0.730 -0.743 -0.024 0.649 RESID 64 (V): -1.242 0.162 0.359 -0.978 2.157 0.296 RESID 65 (V): 0.789 -0.014 -1.161 0.443 0.976 0.749 RESID 66 (R): -4.174 0.660 -0.422 -0.699 2.350 -0.383 RESID 67 (K): -1.328 0.063 -0.359 -0.014 -0.033 0.500 RESID 68 (E): 4.766 0.328 -2.119 -1.037 1.677 0.057 RESID 69 (E): -0.421 -0.305 0.455 1.285 -0.523 -0.011 RESID 70 (N): -2.387 0.024 0.159 -0.713 0.518 -0.285 RESID 71 (G): 2.614 ----- 1.303 0.149 ----- 1.493 RESID 72 (I): 1.833 0.133 -0.265 -0.353 2.013 -0.040 RESID 73 (D): 1.492 0.106 0.309 0.683 0.330 0.251 RESID 74 (T): -2.550 0.356 0.117 -0.551 -0.625 -0.158 RESID 75 (G): 2.673 ----- -1.127 -0.407 ----- 0.735 RESID 76 (L): -0.496 0.251 0.020 -1.156 1.897 0.218 RESID 77 (N): 0.851 0.592 0.323 -1.065 -0.837 0.245 RESID 78 (A): -1.524 0.057 0.306 1.163 2.537 0.151 RESID 79 (G): 1.127 ----- -0.262 0.769 ----- 0.862 RESID 80 (G): -2.981 ----- 0.126 0.632 ----- 0.063 RESID 81 (H): -0.349 -0.159 0.389 0.172 1.803 0.156 RESID 82 (S): -0.032 0.017 0.649 -0.571 -1.573 -0.285 RESID 83 (A): 1.334 -0.095 0.407 -0.501 0.552 -0.658 RESID 84 (T): 2.188 -0.045 -1.635 1.063 0.554 -0.018 RESID 85 (F): 6.497 0.303 2.319 1.156 -2.165 1.024 RESID 86 (F): 0.024 0.311 0.102 1.331 0.258 -0.235 RESID 87 (S): 1.276 0.291 0.022 -0.736 0.071 0.275 RESID 88 (L): 1.206 0.031 0.399 1.212 -0.841 0.039 RESID 89 (E): 1.828 -0.002 -0.420 0.293 1.429 0.254 RESID 90 (E): -0.836 0.052 0.185 -0.687 -0.038 -0.061 RESID 91 (E): -1.393 -0.031 -0.467 0.619 -0.168 0.365 RESID 92 (V): 2.005 0.077 -0.711 -0.114 0.654 -0.101 RESID 93 (V): -0.719 -0.322 -1.097 0.534 0.290 0.106 RESID 94 (N): 1.039 -0.074 1.042 0.917 -0.257 -0.368 RESID 95 (N): 0.134 0.163 -1.274 0.248 1.008 0.599 RESID 96 (F): -0.707 -0.973 -2.093 -0.349 -0.155 -0.064 RESID 97 (V): -2.126 -0.212 -0.692 0.436 0.738 0.298 RESID 98 (K): -2.183 -0.251 -0.333 -0.539 0.138 -0.568 RESID 99 (V): 3.163 -0.522 3.164 0.710 0.243 0.877 RESID 100 (M): -0.447 -0.289 -1.480 -0.990 -2.584 0.412 RESID 101 (T): -11.096 -0.020 0.424 -1.677 0.393 -0.757 RESID 102 (E): -4.503 -0.027 1.511 0.581 -0.519 -0.340 RESID 103 (G): 2.418 ----- -1.974 -1.507 ----- 0.284 RESID 104 (G): 1.259 ----- 0.093 -0.621 ----- 0.127 RESID 105 (S): 1.393 0.498 0.288 -0.974 2.034 0.689 RESID 106 (F): -5.164 0.040 -3.272 0.033 -1.925 0.638 RESID 107 (K): -1.796 -0.522 -1.247 -0.408 0.461 -0.411 RESID 108 (T): 1.441 -0.373 -1.250 1.089 -2.226 -0.909 RESID 109 (S): 0.989 0.226 1.514 -1.284 -1.017 0.522 RESID 110 (L): 3.205 -0.332 -0.148 0.386 -0.193 -0.722 RESID 111 (Y): 2.280 -0.417 -0.894 0.674 0.790 0.252 RESID 112 (Y): -3.434 -0.033 -0.047 -0.219 0.226 -0.264 RESID 113 (G): -0.957 ----- -1.600 1.355 ----- -0.652 RESID 114 (Y): -0.449 0.248 -2.286 -3.147 0.729 0.261 RESID 115 (K): -1.592 -0.155 -1.897 0.792 1.607 -2.296 RESID 116 (E): 0.892 0.163 -0.276 -0.994 0.187 -0.494 RESID 117 (E): 0.876 ----- 0.283 0.454 2.056 0.224 RESID 118 (Q): -3.859 -0.184 0.294 0.513 -0.696 -0.219 RESID 119 (S): 0.808 -0.463 0.519 0.201 0.699 0.434 RESID 120 (V): -0.578 -0.080 -1.222 0.557 0.554 -0.254 RESID 121 (I): 0.310 0.100 0.039 0.015 -0.970 -1.022 RESID 122 (N): -0.054 0.051 0.804 1.006 -0.495 0.721 RESID 123 (G): 1.149 ----- 0.212 -0.008 ----- -0.056 RESID 124 (I): -4.553 0.190 0.570 -0.307 1.871 0.802 RESID 125 (Q): -1.577 0.285 0.281 -0.980 1.239 0.071 RESID 126 (N): 1.416 0.417 -0.566 -0.122 -0.151 -0.578 RESID 127 (K): -2.743 -0.057 0.474 -0.445 0.107 -0.265 RESID 128 (E): 6.024 -0.068 -1.129 -0.370 0.232 0.435 RESID 129 (I): 2.973 -0.111 -0.938 -0.168 -3.148 0.757 RESID 130 (I): -2.163 0.062 1.176 -0.283 0.833 -0.419 RESID 131 (T): -1.171 0.452 -0.045 -1.564 0.691 0.802 RESID 132 (K): -0.551 0.021 -0.078 -0.338 0.557 0.299 RESID 133 (I): -1.745 0.349 0.081 -0.462 0.031 -0.204 RESID 134 (E): 0.442 0.130 -0.502 0.044 0.461 0.531 RESID 135 (K): 0.073 0.084 0.005 -0.970 0.137 0.184 RESID 136 (I): 5.596 -0.254 -0.419 -0.714 0.064 0.872 RESID 137 (D): 9.551 -0.521 -0.686 1.660 -2.127 0.840 RESID 138 (G): -4.874 ----- -0.404 0.707 ----- 0.459 RESID 139 (T): -1.497 -0.384 -0.672 -0.879 1.546 -0.102 RESID 140 (E): -2.671 0.136 0.292 0.913 1.264 0.245 RESID 141 (Y): 1.046 -0.549 -0.470 0.355 -1.065 0.533 RESID 142 (I): 1.321 -0.197 0.894 -0.904 -4.203 0.026 RESID 143 (T): -2.084 0.799 0.831 -0.842 0.054 0.283 RESID 144 (F): -3.017 -0.195 -0.558 0.784 -0.432 1.058 RESID 145 (S): -2.628 0.808 0.023 -0.218 1.135 0.087 RESID 146 (G): -0.778 ----- -0.294 0.208 ----- 0.300 RESID 147 (D): 8.524 0.199 -0.582 -0.526 2.279 1.299 RESID 148 (K): -1.682 -0.265 -0.908 0.513 1.147 -0.062 RESID 149 (I): 0.892 0.039 2.585 -0.448 -1.248 0.454 RESID 150 (K): 6.758 -0.153 -1.658 0.137 -0.012 0.100 RESID 151 (N): -0.539 -0.065 -2.029 -0.668 -0.325 0.369 RESID 152 (S): -0.890 0.233 0.506 -1.919 1.302 -0.369 RESID 153 (G): 3.957 ----- 1.608 1.562 ----- 0.519 RESID 154 (D): 0.204 -0.227 -0.451 1.074 -0.445 -0.012 RESID 155 (K): 1.229 -0.163 0.297 0.921 0.508 -0.263 RESID 156 (V): 2.219 -0.109 0.127 0.112 1.654 -0.223 RESID 157 (A): -1.894 0.002 0.291 -0.065 0.994 -0.786 RESID 158 (E): -3.856 -0.414 -1.851 1.624 1.307 -0.371 RESID 159 (Y): -3.276 0.216 0.411 1.297 0.518 0.673 RESID 160 (A): -2.554 0.257 1.084 0.009 0.985 -0.661 RESID 161 (I): -2.102 -0.147 -1.193 0.706 1.036 0.029 RESID 162 (S): 2.108 -0.500 -0.486 0.343 0.321 0.565 RESID 163 (L): 1.852 0.077 0.526 -0.063 0.608 0.160 RESID 164 (E): 1.077 -0.116 0.219 -0.069 0.151 0.859 RESID 165 (E): -1.698 -0.217 0.376 1.001 0.534 -0.298 RESID 166 (L): -0.253 -0.381 -0.902 0.801 -0.396 -0.369 RESID 167 (K): -0.396 -0.071 -0.019 0.191 0.463 0.622 RESID 168 (K): -2.399 -0.093 -1.119 -0.269 0.291 -0.521 RESID 169 (N): -0.528 -0.361 -0.564 1.683 1.809 -1.046 RESID 170 (L): -0.165 -0.336 -2.761 -1.042 -1.367 0.139 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 149 Average Difference: -0.034 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 162 Average Difference: -0.001 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 149 Average Difference: 0.091 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 149 Average Difference: -0.033 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 135 Average Difference: -0.100 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 149 Average Difference: -0.101 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 121.966 -0.308 RESID 22 (I): HA 4.102 4.102 4.172 -0.070 RESID 22 (I): C 175.789 175.789 175.327 0.462 RESID 22 (I): CA 61.047 61.047 61.208 -0.161 RESID 22 (I): CB 38.686 38.686 38.814 -0.128 RESID 22 (I): H 8.103 8.103 7.797 0.306 RESID 23 (H): N 122.480 122.480 125.358 -2.878 RESID 23 (H): HA 3.938 3.938 4.693 -0.755 RESID 23 (H): C 174.955 174.955 175.949 -0.994 RESID 23 (H): CA 57.516 57.516 55.471 2.045 RESID 23 (H): CB 30.708 30.708 30.627 0.081 RESID 23 (H): H 8.341 8.341 8.204 0.137 RESID 24 (T): N 117.908 117.908 114.011 3.897 RESID 24 (T): HA 4.341 4.341 4.368 -0.027 RESID 24 (T): C 174.238 174.238 175.439 -1.201 RESID 24 (T): CA 61.563 61.563 62.452 -0.888 RESID 24 (T): CB 70.142 70.142 69.291 0.851 RESID 24 (T): H 8.413 8.413 8.511 -0.098 RESID 25 (S): N 117.761 117.761 120.963 -3.202 RESID 25 (S): HA 4.414 4.414 4.455 -0.041 RESID 25 (S): C 174.211 174.211 175.218 -1.007 RESID 25 (S): CA 58.373 58.373 59.345 -0.972 RESID 25 (S): CB 63.763 63.763 63.543 0.220 RESID 25 (S): H 8.363 8.363 8.697 -0.334 RESID 26 (Y): N 122.174 122.174 124.425 -2.251 RESID 26 (Y): HA 4.515 4.515 4.490 0.025 RESID 26 (Y): C 175.548 175.548 175.855 -0.307 RESID 26 (Y): CA 58.225 58.225 57.989 0.236 RESID 26 (Y): CB 38.624 38.624 39.249 -0.625 RESID 26 (Y): H 8.183 8.183 7.811 0.372 RESID 27 (D): N 121.396 121.396 127.244 -5.848 RESID 27 (D): HA 4.524 4.524 4.576 -0.052 RESID 27 (D): C 176.236 176.236 174.927 1.309 RESID 27 (D): CA 54.333 54.333 54.291 0.042 RESID 27 (D): CB 41.282 41.282 40.211 1.071 RESID 27 (D): H 8.141 8.141 8.094 0.047 RESID 28 (E): N 121.436 121.436 122.661 -1.225 RESID 28 (E): HA 4.167 4.167 4.450 -0.283 RESID 28 (E): C 176.890 176.890 174.908 1.982 RESID 28 (E): CA 57.175 57.175 56.139 1.036 RESID 28 (E): CB 30.065 30.065 31.466 -1.401 RESID 28 (E): H 8.246 8.246 8.070 0.176 RESID 29 (Q): N 120.268 120.268 124.617 -4.349 RESID 29 (Q): HA 4.314 4.314 4.716 -0.402 RESID 29 (Q): C 176.375 176.375 174.425 1.950 RESID 29 (Q): CA 56.269 56.269 55.956 0.313 RESID 29 (Q): CB 29.196 29.196 29.264 -0.068 RESID 29 (Q): H 8.338 8.338 8.632 -0.294 RESID 30 (S): N 116.345 116.345 117.047 -0.702 RESID 30 (S): HA 4.423 4.423 4.632 -0.209 RESID 30 (S): C 174.837 174.837 174.424 0.413 RESID 30 (S): CA 58.527 58.527 57.805 0.722 RESID 30 (S): CB 63.711 63.711 64.801 -1.090 RESID 30 (S): H 8.237 8.237 8.244 -0.007 RESID 31 (S): N 117.653 117.653 115.134 2.519 RESID 31 (S): HA 4.428 4.428 4.218 0.210 RESID 31 (S): C 175.167 175.167 174.747 0.420 RESID 31 (S): CA 58.667 58.667 59.143 -0.476 RESID 31 (S): CB 63.791 63.791 62.718 1.073 RESID 31 (S): H 8.316 8.316 8.655 -0.339 RESID 32 (G): N 110.668 110.668 108.127 2.541 RESID 32 (G): C 174.269 174.269 174.276 -0.007 RESID 32 (G): CA 45.428 45.428 44.972 0.456 RESID 32 (G): H 8.376 8.376 8.357 0.019 RESID 33 (E): N 120.671 120.671 120.726 -0.055 RESID 33 (E): HA 4.266 4.266 4.359 -0.093 RESID 33 (E): C 176.648 176.648 175.769 0.879 RESID 33 (E): CA 56.632 56.632 56.509 0.123 RESID 33 (E): CB 30.338 30.338 30.450 -0.112 RESID 33 (E): H 8.237 8.237 8.219 0.018 RESID 34 (S): N 116.984 116.984 116.323 0.661 RESID 34 (S): HA 4.381 4.381 4.679 -0.298 RESID 34 (S): C 174.615 174.615 173.325 1.290 RESID 34 (S): CA 58.433 58.433 57.371 1.062 RESID 34 (S): CB 63.598 63.598 65.069 -1.471 RESID 34 (S): H 8.366 8.366 8.079 0.287 RESID 35 (K): N 123.586 123.586 120.619 2.967 RESID 35 (K): HA 4.321 4.321 4.361 -0.040 RESID 35 (K): C 176.366 176.366 175.448 0.918 RESID 35 (K): CA 56.170 56.170 56.355 -0.185 RESID 35 (K): CB 32.986 32.986 32.830 0.156 RESID 35 (K): H 8.329 8.329 8.530 -0.201 RESID 36 (V): N 121.344 121.344 121.849 -0.505 RESID 36 (V): HA 4.015 4.015 4.269 -0.254 RESID 36 (V): C 175.747 175.747 174.458 1.289 RESID 36 (V): CA 62.238 62.238 61.728 0.510 RESID 36 (V): CB 32.774 32.774 31.960 0.814 RESID 36 (V): H 8.030 8.030 8.309 -0.279 RESID 37 (K): N 126.769 126.769 123.426 3.343 RESID 37 (K): HA 4.281 4.281 4.571 -0.290 RESID 37 (K): C 175.867 175.867 176.222 -0.355 RESID 37 (K): CA 56.033 56.033 55.610 0.423 RESID 37 (K): CB 33.117 33.117 33.551 -0.434 RESID 37 (K): H 8.378 8.378 7.976 0.402 RESID 38 (K): N 124.778 124.778 121.591 3.187 RESID 38 (K): HA 4.317 4.317 4.548 -0.231 RESID 38 (K): C 176.011 176.011 175.404 0.607 RESID 38 (K): CA 56.002 56.002 55.848 0.154 RESID 38 (K): CB 33.440 33.440 33.331 0.109 RESID 38 (K): H 8.401 8.401 8.518 -0.117 RESID 39 (I): N 123.440 123.440 125.065 -1.625 RESID 39 (I): HA 4.209 4.209 4.256 -0.047 RESID 39 (I): C 176.063 176.063 176.133 -0.070 RESID 39 (I): CA 60.170 60.170 61.199 -1.029 RESID 39 (I): CB 37.911 37.911 39.000 -1.089 RESID 39 (I): H 8.314 8.314 8.625 -0.311 RESID 40 (E): N 126.731 126.731 127.576 -0.845 RESID 40 (E): HA 4.370 4.370 4.447 -0.077 RESID 40 (E): C 176.397 176.397 176.240 0.157 RESID 40 (E): CA 56.399 56.399 55.799 0.600 RESID 40 (E): CB 31.460 31.460 28.509 2.951 RESID 40 (E): H 9.424 9.424 9.029 0.395 RESID 41 (F): N 119.386 119.386 116.862 2.524 RESID 41 (F): HA 4.724 4.724 4.732 -0.008 RESID 41 (F): C 173.027 173.027 176.579 -3.552 RESID 41 (F): CA 57.370 57.370 58.855 -1.485 RESID 41 (F): CB 39.458 39.458 39.208 0.250 RESID 41 (F): H 8.032 8.032 7.721 0.311 RESID 42 (S): N 114.993 114.993 113.388 1.605 RESID 42 (S): HA 4.608 4.608 4.372 0.236 RESID 42 (S): C 174.066 174.066 172.533 1.533 RESID 42 (S): CA 58.585 58.585 57.534 1.051 RESID 42 (S): CB 64.154 64.154 63.393 0.761 RESID 42 (S): H 8.968 8.968 8.025 0.943 RESID 43 (K): N 121.540 121.540 118.360 3.180 RESID 43 (K): HA 5.561 5.561 5.155 0.406 RESID 43 (K): C 174.981 174.981 175.131 -0.150 RESID 43 (K): CA 55.952 55.952 54.556 1.396 RESID 43 (K): CB 34.829 34.829 35.872 -1.043 RESID 43 (K): H 8.154 8.154 7.318 0.836 RESID 44 (F): N 120.529 120.529 116.425 4.104 RESID 44 (F): HA 5.003 5.003 4.969 0.034 RESID 44 (F): C 171.621 171.621 173.219 -1.598 RESID 44 (F): CA 56.626 56.626 56.496 0.130 RESID 44 (F): CB 41.101 41.101 42.371 -1.270 RESID 44 (F): H 8.627 8.627 8.896 -0.269 RESID 45 (T): N 115.105 115.105 116.787 -1.682 RESID 45 (T): HA 5.436 5.436 5.155 0.281 RESID 45 (T): C 173.915 173.915 173.662 0.253 RESID 45 (T): CA 60.837 60.837 61.153 -0.316 RESID 45 (T): CB 71.049 71.049 71.088 -0.039 RESID 45 (T): H 8.543 8.543 8.330 0.213 RESID 46 (V): N 119.111 119.111 120.194 -1.083 RESID 46 (V): HA 4.863 4.863 4.921 -0.058 RESID 46 (V): C 174.146 174.146 174.740 -0.594 RESID 46 (V): CA 58.535 58.535 59.176 -0.641 RESID 46 (V): CB 35.375 35.375 35.345 0.030 RESID 46 (V): H 9.026 9.026 8.494 0.532 RESID 47 (K): N 122.674 122.674 121.619 1.055 RESID 47 (K): HA 4.841 4.841 4.317 0.524 RESID 47 (K): C 176.640 176.640 176.186 0.454 RESID 47 (K): CA 56.289 56.289 57.700 -1.411 RESID 47 (K): CB 32.381 32.381 32.925 -0.544 RESID 47 (K): H 8.704 8.704 8.704 0.000 RESID 48 (I): N 120.567 120.567 121.197 -0.630 RESID 48 (I): HA 5.294 5.294 4.989 0.305 RESID 48 (I): C 173.674 173.674 173.868 -0.194 RESID 48 (I): CA 59.008 59.008 59.970 -0.962 RESID 48 (I): CB 43.394 43.394 42.187 1.207 RESID 48 (I): H 8.766 8.766 7.850 0.916 RESID 49 (K): N 127.284 127.284 126.561 0.723 RESID 49 (K): HA 5.196 5.196 5.263 -0.067 RESID 49 (K): C 175.526 175.526 174.805 0.721 RESID 49 (K): CA 55.400 55.400 54.271 1.129 RESID 49 (K): CB 37.556 37.556 36.773 0.783 RESID 49 (K): H 9.294 9.294 8.911 0.383 RESID 50 (N): N 117.843 117.843 118.312 -0.469 RESID 50 (N): HA 5.855 5.855 5.507 0.348 RESID 50 (N): C 173.939 173.939 174.147 -0.208 RESID 50 (N): CA 51.276 51.276 52.109 -0.834 RESID 50 (N): CB 42.636 42.636 42.772 -0.136 RESID 50 (N): H 9.292 9.292 9.220 0.072 RESID 51 (K): N 120.763 120.763 121.207 -0.444 RESID 51 (K): HA 4.360 4.360 4.222 0.138 RESID 51 (K): C 176.971 176.971 175.917 1.054 RESID 51 (K): CA 55.522 55.522 56.214 -0.692 RESID 51 (K): CB 33.837 33.837 32.677 1.160 RESID 51 (K): H 7.272 7.272 8.066 -0.794 RESID 52 (D): N 124.813 124.813 126.750 -1.937 RESID 52 (D): HA 4.494 4.494 4.607 -0.113 RESID 52 (D): C 178.348 178.348 177.952 0.396 RESID 52 (D): CA 52.399 52.399 54.533 -2.134 RESID 52 (D): CB 41.332 41.332 42.538 -1.206 RESID 52 (D): H 8.619 8.619 8.098 0.521 RESID 53 (K): N 117.379 117.379 119.926 -2.547 RESID 53 (K): HA 4.006 4.006 4.076 -0.070 RESID 53 (K): C 177.515 177.515 178.057 -0.542 RESID 53 (K): CA 58.901 58.901 58.897 0.004 RESID 53 (K): CB 31.852 31.852 32.374 -0.523 RESID 53 (K): H 8.288 8.288 8.623 -0.335 RESID 54 (S): N 115.138 115.138 113.965 1.173 RESID 54 (S): HA 4.451 4.451 4.351 0.100 RESID 54 (S): C 173.965 173.965 175.109 -1.144 RESID 54 (S): CA 58.442 58.442 58.129 0.313 RESID 54 (S): CB 63.953 63.953 63.386 0.567 RESID 54 (S): H 8.060 8.060 7.909 0.151 RESID 55 (G): N 108.958 108.958 110.012 -1.054 RESID 55 (G): C 173.128 173.128 172.816 0.312 RESID 55 (G): CA 45.019 45.019 45.370 -0.351 RESID 55 (G): H 7.965 7.965 7.851 0.114 RESID 56 (N): N 119.113 119.113 116.571 2.542 RESID 56 (N): HA 4.671 4.671 4.565 0.106 RESID 56 (N): C 175.110 175.110 173.960 1.150 RESID 56 (N): CA 51.917 51.917 51.294 0.623 RESID 56 (N): CB 39.826 39.826 40.984 -1.158 RESID 56 (N): H 8.140 8.140 7.478 0.662 RESID 57 (W): N 123.338 123.338 124.808 -1.470 RESID 57 (W): HA 4.710 4.710 4.884 -0.174 RESID 57 (W): C 176.939 176.939 176.686 0.253 RESID 57 (W): CA 57.354 57.354 57.202 0.152 RESID 57 (W): CB 30.127 30.127 29.887 0.240 RESID 57 (W): H 8.585 8.585 8.164 0.421 RESID 58 (T): N 119.326 119.326 119.655 -0.329 RESID 58 (T): HA 4.672 4.672 4.657 0.015 RESID 58 (T): C 172.866 172.866 173.365 -0.499 RESID 58 (T): CA 60.382 60.382 60.596 -0.214 RESID 58 (T): CB 71.617 71.617 71.759 -0.142 RESID 58 (T): H 9.531 9.531 9.037 0.494 RESID 59 (D): N 124.683 124.683 126.878 -2.195 RESID 59 (D): HA 4.471 4.471 4.467 0.004 RESID 59 (D): C 175.085 175.085 175.389 -0.304 RESID 59 (D): CA 57.143 57.143 55.115 2.028 RESID 59 (D): CB 40.513 40.513 40.940 -0.426 RESID 59 (D): H 8.569 8.569 8.690 -0.121 RESID 60 (L): N 125.831 125.831 125.889 -0.058 RESID 60 (L): HA 4.624 4.624 4.518 0.106 RESID 60 (L): C 175.696 175.696 175.715 -0.019 RESID 60 (L): CA 55.849 55.849 54.816 1.033 RESID 60 (L): CB 43.167 43.167 43.840 -0.673 RESID 60 (L): H 8.686 8.686 8.356 0.330 RESID 61 (G): N 103.452 103.452 104.340 -0.888 RESID 61 (G): C 171.024 171.024 172.028 -1.004 RESID 61 (G): CA 46.548 46.548 45.170 1.378 RESID 61 (G): H 7.371 7.371 7.596 -0.225 RESID 62 (D): N 123.647 123.647 120.117 3.530 RESID 62 (D): HA 5.339 5.339 5.336 0.003 RESID 62 (D): C 173.343 173.343 173.753 -0.410 RESID 62 (D): CA 53.103 53.103 53.654 -0.551 RESID 62 (D): CB 44.155 44.155 45.778 -1.623 RESID 62 (D): H 8.531 8.531 7.994 0.537 RESID 63 (L): N 125.040 125.040 123.747 1.293 RESID 63 (L): HA 5.013 5.013 4.686 0.327 RESID 63 (L): C 174.579 174.579 175.240 -0.661 RESID 63 (L): CA 52.944 52.944 53.726 -0.782 RESID 63 (L): CB 44.403 44.403 44.551 -0.148 RESID 63 (L): H 9.674 9.674 8.960 0.714 RESID 64 (V): N 128.001 128.001 129.023 -1.022 RESID 64 (V): HA 4.429 4.429 4.175 0.254 RESID 64 (V): C 175.506 175.506 175.195 0.311 RESID 64 (V): CA 60.930 60.930 61.929 -0.999 RESID 64 (V): CB 32.657 32.657 30.340 2.317 RESID 64 (V): H 9.380 9.380 9.068 0.312 RESID 65 (V): N 130.035 130.035 129.315 0.720 RESID 65 (V): HA 3.971 3.971 3.937 0.034 RESID 65 (V): C 173.633 173.633 174.700 -1.067 RESID 65 (V): CA 61.631 61.631 61.509 0.122 RESID 65 (V): CB 31.282 31.282 30.304 0.978 RESID 65 (V): H 8.912 8.912 8.716 0.196 RESID 66 (R): N 124.079 124.079 128.066 -3.987 RESID 66 (R): HA 5.049 5.049 4.453 0.596 RESID 66 (R): C 174.282 174.282 174.687 -0.405 RESID 66 (R): CA 54.517 54.517 54.846 -0.329 RESID 66 (R): CB 34.148 34.148 32.134 2.014 RESID 66 (R): H 8.679 8.679 9.153 -0.474 RESID 67 (K): N 125.614 125.614 127.106 -1.492 RESID 67 (K): HA 4.449 4.449 4.330 0.119 RESID 67 (K): C 175.724 175.724 176.031 -0.307 RESID 67 (K): CA 55.211 55.211 55.014 0.197 RESID 67 (K): CB 31.952 31.952 31.562 0.390 RESID 67 (K): H 8.728 8.728 7.964 0.764 RESID 68 (E): N 129.498 129.498 123.755 5.743 RESID 68 (E): HA 4.644 4.644 4.192 0.452 RESID 68 (E): C 175.458 175.458 177.753 -2.295 RESID 68 (E): CA 54.342 54.342 55.809 -1.467 RESID 68 (E): CB 31.929 31.929 29.991 1.938 RESID 68 (E): H 8.108 8.108 7.861 0.247 RESID 69 (E): N 120.256 120.256 120.618 -0.362 RESID 69 (E): HA 3.861 3.861 4.159 -0.298 RESID 69 (E): C 177.059 177.059 176.538 0.521 RESID 69 (E): CA 59.739 59.739 58.968 0.771 RESID 69 (E): CB 29.169 29.169 29.687 -0.518 RESID 69 (E): H 8.739 8.739 8.800 -0.061 RESID 70 (N): N 113.475 113.475 114.927 -1.452 RESID 70 (N): HA 4.857 4.857 4.990 -0.133 RESID 70 (N): C 174.568 174.568 174.560 0.008 RESID 70 (N): CA 51.934 51.934 52.380 -0.446 RESID 70 (N): CB 39.441 39.441 38.488 0.953 RESID 70 (N): H 7.939 7.939 8.050 -0.111 RESID 71 (G): N 109.686 109.686 107.151 2.535 RESID 71 (G): C 173.129 173.129 171.860 1.269 RESID 71 (G): CA 44.846 44.846 44.726 0.120 RESID 71 (G): H 8.828 8.828 7.292 1.536 RESID 72 (I): N 121.127 121.127 120.266 0.861 RESID 72 (I): HA 4.843 4.843 4.684 0.159 RESID 72 (I): C 173.362 173.362 173.708 -0.346 RESID 72 (I): CA 59.636 59.636 60.109 -0.473 RESID 72 (I): CB 43.589 43.589 41.771 1.818 RESID 72 (I): H 8.128 8.128 7.932 0.196 RESID 73 (D): N 126.315 126.315 125.297 1.018 RESID 73 (D): HA 5.167 5.167 5.168 -0.001 RESID 73 (D): C 174.750 174.750 174.460 0.290 RESID 73 (D): CA 53.162 53.162 52.386 0.776 RESID 73 (D): CB 44.978 44.978 44.828 0.150 RESID 73 (D): H 8.772 8.772 8.627 0.145 RESID 74 (T): N 113.015 113.015 115.339 -2.324 RESID 74 (T): HA 5.572 5.572 5.211 0.361 RESID 74 (T): C 173.614 173.614 173.319 0.295 RESID 74 (T): CA 58.733 58.733 59.604 -0.871 RESID 74 (T): CB 71.012 71.012 71.583 -0.571 RESID 74 (T): H 8.347 8.347 8.798 -0.451 RESID 75 (G): N 112.492 112.492 109.842 2.650 RESID 75 (G): C 170.952 170.952 172.035 -1.083 RESID 75 (G): CA 44.249 44.249 44.453 -0.204 RESID 75 (G): H 9.259 9.259 8.585 0.674 RESID 76 (L): N 125.155 125.155 125.259 -0.104 RESID 76 (L): HA 4.938 4.938 4.603 0.335 RESID 76 (L): C 174.874 174.874 174.986 -0.112 RESID 76 (L): CA 53.275 53.275 54.579 -1.304 RESID 76 (L): CB 44.888 44.888 42.935 1.952 RESID 76 (L): H 8.686 8.686 8.458 0.228 RESID 77 (N): N 125.999 125.999 125.199 0.800 RESID 77 (N): HA 5.566 5.566 5.124 0.442 RESID 77 (N): C 174.084 174.084 173.736 0.348 RESID 77 (N): CA 51.687 51.687 52.157 -0.470 RESID 77 (N): CB 39.168 39.168 39.230 -0.062 RESID 77 (N): H 9.044 9.044 8.596 0.448 RESID 78 (A): N 127.701 127.701 123.432 4.269 RESID 78 (A): HA 4.802 4.802 4.512 0.290 RESID 78 (A): C 177.648 177.648 178.075 -0.427 RESID 78 (A): CA 51.309 51.309 51.300 0.009 RESID 78 (A): CB 20.880 20.880 20.372 0.508 RESID 78 (A): H 8.848 8.848 8.250 0.598 RESID 79 (G): N 114.006 114.006 107.180 6.826 RESID 79 (G): C 175.290 175.290 175.305 -0.015 RESID 79 (G): CA 47.274 47.274 46.232 1.042 RESID 79 (G): H 9.187 9.187 8.874 0.313 RESID 80 (G): N 109.673 109.673 112.499 -2.826 RESID 80 (G): C 173.590 173.590 173.954 -0.364 RESID 80 (G): CA 45.304 45.304 45.120 0.184 RESID 80 (G): H 8.809 8.809 8.256 0.553 RESID 81 (H): N 121.025 121.025 119.010 2.015 RESID 81 (H): HA 4.713 4.713 4.816 -0.103 RESID 81 (H): C 173.845 173.845 173.190 0.655 RESID 81 (H): CA 55.512 55.512 55.270 0.242 RESID 81 (H): CB 33.293 33.293 32.147 1.146 RESID 81 (H): H 7.960 7.960 7.856 0.104 RESID 82 (S): N 121.145 121.145 119.449 1.696 RESID 82 (S): HA 5.548 5.548 5.564 -0.016 RESID 82 (S): C 173.236 173.236 172.541 0.695 RESID 82 (S): CA 56.764 56.764 57.296 -0.532 RESID 82 (S): CB 64.349 64.349 67.040 -2.691 RESID 82 (S): H 8.219 8.219 8.153 0.066 RESID 83 (A): N 126.866 126.866 124.600 2.266 RESID 83 (A): HA 4.502 4.502 4.632 -0.130 RESID 83 (A): C 176.119 176.119 175.839 0.280 RESID 83 (A): CA 51.292 51.292 51.840 -0.548 RESID 83 (A): CB 22.519 22.519 21.466 1.053 RESID 83 (A): H 8.027 8.027 8.543 -0.516 RESID 84 (T): N 117.798 117.798 115.315 2.483 RESID 84 (T): HA 4.202 4.202 4.233 -0.031 RESID 84 (T): C 172.498 172.498 174.073 -1.575 RESID 84 (T): CA 64.824 64.824 63.644 1.180 RESID 84 (T): CB 68.822 68.822 68.292 0.530 RESID 84 (T): H 8.273 8.273 8.274 -0.001 RESID 85 (F): N 131.757 131.757 124.964 6.793 RESID 85 (F): HA 4.807 4.807 4.530 0.277 RESID 85 (F): C 176.135 176.135 173.692 2.443 RESID 85 (F): CA 60.023 60.023 58.956 1.067 RESID 85 (F): CB 40.199 40.199 42.525 -2.326 RESID 85 (F): H 9.697 9.697 8.802 0.895 RESID 86 (F): N 111.641 111.641 111.599 0.042 RESID 86 (F): HA 5.132 5.132 5.061 0.071 RESID 86 (F): C 172.878 172.878 172.564 0.314 RESID 86 (F): CA 57.755 57.755 56.077 1.678 RESID 86 (F): CB 41.420 41.420 41.195 0.225 RESID 86 (F): H 7.519 7.519 7.619 -0.100 RESID 87 (S): N 115.945 115.945 113.422 2.523 RESID 87 (S): HA 5.531 5.531 5.313 0.218 RESID 87 (S): C 172.950 172.950 173.003 -0.053 RESID 87 (S): CA 57.232 57.232 57.555 -0.323 RESID 87 (S): CB 66.926 66.926 66.995 -0.069 RESID 87 (S): H 9.398 9.398 9.279 0.119 RESID 88 (L): N 118.674 118.674 116.538 2.136 RESID 88 (L): HA 5.056 5.056 5.017 0.039 RESID 88 (L): C 175.519 175.519 175.159 0.360 RESID 88 (L): CA 54.930 54.930 53.837 1.093 RESID 88 (L): CB 44.255 44.255 45.141 -0.886 RESID 88 (L): H 9.123 9.123 9.004 0.119 RESID 89 (E): N 121.094 121.094 118.904 2.190 RESID 89 (E): HA 4.434 4.434 4.449 -0.015 RESID 89 (E): C 177.285 177.285 177.719 -0.434 RESID 89 (E): CA 56.055 56.055 55.679 0.376 RESID 89 (E): CB 31.781 31.781 30.431 1.350 RESID 89 (E): H 8.915 8.915 8.614 0.301 RESID 90 (E): N 121.440 121.440 122.232 -0.792 RESID 90 (E): HA 3.971 3.971 3.924 0.047 RESID 90 (E): C 178.731 178.731 178.566 0.165 RESID 90 (E): CA 59.171 59.171 59.845 -0.674 RESID 90 (E): CB 29.604 29.604 29.644 -0.040 RESID 90 (E): H 8.447 8.447 8.491 -0.044 RESID 91 (E): N 115.741 115.741 117.887 -2.146 RESID 91 (E): HA 4.169 4.169 4.163 0.006 RESID 91 (E): C 176.817 176.817 176.940 -0.123 RESID 91 (E): CA 58.878 58.878 58.282 0.596 RESID 91 (E): CB 29.299 29.299 29.375 -0.076 RESID 91 (E): H 9.053 9.053 8.561 0.492 RESID 92 (V): N 117.758 117.758 115.829 1.929 RESID 92 (V): HA 4.324 4.324 4.230 0.094 RESID 92 (V): C 175.784 175.784 176.535 -0.751 RESID 92 (V): CA 61.604 61.604 62.337 -0.733 RESID 92 (V): CB 33.306 33.306 33.088 0.218 RESID 92 (V): H 7.785 7.785 7.970 -0.185 RESID 93 (V): N 121.965 121.965 122.764 -0.799 RESID 93 (V): HA 3.305 3.305 3.650 -0.345 RESID 93 (V): C 176.584 176.584 177.611 -1.027 RESID 93 (V): CA 67.814 67.814 67.337 0.477 RESID 93 (V): CB 31.254 31.254 30.966 0.288 RESID 93 (V): H 7.630 7.630 7.515 0.115 RESID 94 (N): N 116.840 116.840 116.265 0.575 RESID 94 (N): HA 4.395 4.395 4.433 -0.038 RESID 94 (N): C 178.056 178.056 177.045 1.011 RESID 94 (N): CA 56.808 56.808 55.908 0.900 RESID 94 (N): CB 37.422 37.422 37.659 -0.237 RESID 94 (N): H 8.662 8.662 9.043 -0.381 RESID 95 (N): N 119.903 119.903 119.946 -0.043 RESID 95 (N): HA 4.573 4.573 4.341 0.232 RESID 95 (N): C 176.018 176.018 177.184 -1.166 RESID 95 (N): CA 56.115 56.115 55.758 0.357 RESID 95 (N): CB 39.008 39.008 37.936 1.072 RESID 95 (N): H 8.364 8.364 7.617 0.747 RESID 96 (F): N 120.574 120.574 121.351 -0.777 RESID 96 (F): HA 3.436 3.436 4.422 -0.986 RESID 96 (F): C 175.391 175.391 177.531 -2.140 RESID 96 (F): CA 61.168 61.168 61.463 -0.295 RESID 96 (F): CB 39.263 39.263 39.413 -0.150 RESID 96 (F): H 8.781 8.781 8.742 0.039 RESID 97 (V): N 116.641 116.641 118.765 -2.124 RESID 97 (V): HA 3.078 3.078 3.199 -0.121 RESID 97 (V): C 177.328 177.328 177.974 -0.646 RESID 97 (V): CA 66.882 66.882 66.389 0.493 RESID 97 (V): CB 31.674 31.674 31.030 0.644 RESID 97 (V): H 8.112 8.112 7.968 0.144 RESID 98 (K): N 118.744 118.744 119.446 -0.702 RESID 98 (K): HA 3.829 3.829 4.021 -0.192 RESID 98 (K): C 178.458 178.458 178.992 -0.534 RESID 98 (K): CA 59.464 59.464 59.720 -0.256 RESID 98 (K): CB 32.862 32.862 32.720 0.142 RESID 98 (K): H 7.205 7.205 7.486 -0.281 RESID 99 (V): N 117.524 117.524 115.506 2.018 RESID 99 (V): HA 3.542 3.542 4.045 -0.503 RESID 99 (V): C 179.869 179.869 177.279 2.590 RESID 99 (V): CA 65.258 65.258 64.936 0.322 RESID 99 (V): CB 30.946 30.946 30.916 0.029 RESID 99 (V): H 8.801 8.801 7.770 1.031 RESID 100 (M): N 118.084 118.084 117.713 0.371 RESID 100 (M): HA 4.363 4.363 4.480 -0.117 RESID 100 (M): C 173.419 173.419 175.472 -2.053 RESID 100 (M): CA 54.871 54.871 56.297 -1.426 RESID 100 (M): CB 30.403 30.403 32.374 -1.971 RESID 100 (M): H 7.936 7.936 7.622 0.314 RESID 101 (T): N 98.633 98.633 109.009 -10.376 RESID 101 (T): HA 4.481 4.481 4.464 0.017 RESID 101 (T): C 175.633 175.633 175.263 0.370 RESID 101 (T): CA 61.276 61.276 63.059 -1.783 RESID 101 (T): CB 71.116 71.116 70.811 0.305 RESID 101 (T): H 6.872 6.872 7.610 -0.738 RESID 102 (E): N 116.446 116.446 120.911 -4.465 RESID 102 (E): HA 4.511 4.511 4.489 0.022 RESID 102 (E): C 177.524 177.524 176.020 1.504 RESID 102 (E): CA 56.440 56.440 55.584 0.856 RESID 102 (E): CB 32.670 32.670 32.549 0.121 RESID 102 (E): H 8.012 8.012 8.395 -0.383 RESID 103 (G): N 110.008 110.008 107.795 2.213 RESID 103 (G): C 172.048 172.048 174.115 -2.067 RESID 103 (G): CA 43.366 43.366 44.774 -1.408 RESID 103 (G): H 7.662 7.662 7.263 0.399 RESID 104 (G): N 108.338 108.338 107.447 0.891 RESID 104 (G): C 171.098 171.098 171.474 -0.376 RESID 104 (G): CA 44.777 44.777 44.885 -0.107 RESID 104 (G): H 7.945 7.945 7.846 0.099 RESID 105 (S): N 115.693 115.693 115.076 0.617 RESID 105 (S): HA 5.830 5.830 5.424 0.406 RESID 105 (S): C 173.498 173.498 173.125 0.373 RESID 105 (S): CA 56.368 56.368 57.294 -0.926 RESID 105 (S): CB 66.417 66.417 64.662 1.756 RESID 105 (S): H 8.380 8.380 7.815 0.565 RESID 106 (F): N 118.465 118.465 124.153 -5.688 RESID 106 (F): HA 4.910 4.910 4.895 0.015 RESID 106 (F): C 171.435 171.435 174.322 -2.887 RESID 106 (F): CA 55.978 55.978 56.117 -0.139 RESID 106 (F): CB 41.362 41.362 43.350 -1.988 RESID 106 (F): H 8.668 8.668 8.190 0.478 RESID 107 (K): N 120.523 120.523 122.046 -1.523 RESID 107 (K): HA 4.305 4.305 4.703 -0.398 RESID 107 (K): C 176.182 176.182 177.261 -1.079 RESID 107 (K): CA 55.728 55.728 56.185 -0.457 RESID 107 (K): CB 33.773 33.773 33.276 0.497 RESID 107 (K): H 8.170 8.170 8.584 -0.414 RESID 108 (T): N 114.065 114.065 112.508 1.557 RESID 108 (T): HA 4.488 4.488 4.849 -0.361 RESID 108 (T): C 173.924 173.924 174.972 -1.048 RESID 108 (T): CA 60.806 60.806 59.668 1.138 RESID 108 (T): CB 70.606 70.606 72.821 -2.215 RESID 108 (T): H 7.717 7.717 8.447 -0.730 RESID 109 (S): N 117.669 117.669 116.618 1.051 RESID 109 (S): HA 4.538 4.538 4.342 0.196 RESID 109 (S): C 176.265 176.265 174.688 1.577 RESID 109 (S): CA 59.684 59.684 60.883 -1.199 RESID 109 (S): CB 62.627 62.627 63.700 -1.073 RESID 109 (S): H 9.025 9.025 8.571 0.454 RESID 110 (L): N 122.502 122.502 119.447 3.055 RESID 110 (L): HA 4.663 4.663 4.907 -0.244 RESID 110 (L): C 174.426 174.426 174.342 0.084 RESID 110 (L): CA 54.712 54.712 54.483 0.229 RESID 110 (L): CB 46.991 46.991 47.057 -0.066 RESID 110 (L): H 7.206 7.206 7.812 -0.606 RESID 111 (Y): N 122.846 122.846 121.819 1.027 RESID 111 (Y): HA 4.512 4.512 4.959 -0.447 RESID 111 (Y): C 173.016 173.016 174.281 -1.265 RESID 111 (Y): CA 58.230 58.230 57.390 0.840 RESID 111 (Y): CB 41.621 41.621 40.367 1.254 RESID 111 (Y): H 8.464 8.464 8.276 0.188 RESID 112 (Y): N 124.215 124.215 127.154 -2.939 RESID 112 (Y): HA 4.479 4.479 4.469 0.010 RESID 112 (Y): C 176.308 176.308 176.494 -0.186 RESID 112 (Y): CA 58.645 58.645 59.322 -0.677 RESID 112 (Y): CB 40.248 40.248 39.556 0.692 RESID 112 (Y): H 7.800 7.800 8.127 -0.327 RESID 113 (G): N 105.222 105.222 106.115 -0.893 RESID 113 (G): C 171.965 171.965 173.769 -1.804 RESID 113 (G): CA 45.855 45.855 44.615 1.240 RESID 113 (G): H 6.798 6.798 7.428 -0.630 RESID 114 (Y): N 121.683 121.683 122.048 -0.365 RESID 114 (Y): HA 4.847 4.847 4.616 0.231 RESID 114 (Y): C 175.281 175.281 177.754 -2.473 RESID 114 (Y): CA 55.035 55.035 58.405 -3.370 RESID 114 (Y): CB 40.789 40.789 39.803 0.986 RESID 114 (Y): H 8.778 8.778 8.152 0.626 RESID 115 (K): N 119.987 119.987 122.203 -2.216 RESID 115 (K): HA 3.708 3.708 3.867 -0.159 RESID 115 (K): C 175.405 175.405 177.298 -1.893 RESID 115 (K): CA 58.829 58.829 59.007 -0.178 RESID 115 (K): CB 33.096 33.096 31.797 1.298 RESID 115 (K): H 5.401 5.401 8.022 -2.621 RESID 116 (E): N 117.051 117.051 118.033 -0.982 RESID 116 (E): HA 4.346 4.346 4.117 0.229 RESID 116 (E): C 176.393 176.393 176.236 0.157 RESID 116 (E): CA 56.627 56.627 58.034 -1.407 RESID 116 (E): CB 29.883 29.883 29.968 -0.085 RESID 116 (E): H 7.583 7.583 7.969 -0.386 RESID 117 (E): N 120.060 120.060 118.317 1.743 RESID 117 (E): C 178.366 178.366 178.264 0.102 RESID 117 (E): CA 57.015 57.015 56.609 0.406 RESID 117 (E): CB 32.376 32.376 30.129 2.247 RESID 117 (E): H 8.047 8.047 7.781 0.266 RESID 118 (Q): N 121.938 121.938 125.811 -3.873 RESID 118 (Q): HA 3.957 3.957 4.215 -0.258 RESID 118 (Q): C 177.462 177.462 177.704 -0.242 RESID 118 (Q): CA 59.145 59.145 58.495 0.650 RESID 118 (Q): CB 28.005 28.005 29.030 -1.025 RESID 118 (Q): H 8.911 8.911 8.679 0.232 RESID 119 (S): N 113.126 113.126 114.286 -1.160 RESID 119 (S): HA 4.057 4.057 4.502 -0.445 RESID 119 (S): C 175.998 175.998 175.114 0.884 RESID 119 (S): CA 59.581 59.581 59.258 0.323 RESID 119 (S): CB 64.139 64.139 63.116 1.023 RESID 119 (S): H 8.433 8.433 7.984 0.449 RESID 120 (V): N 123.203 123.203 122.070 1.133 RESID 120 (V): HA 4.023 4.023 4.097 -0.074 RESID 120 (V): C 175.262 175.262 176.649 -1.387 RESID 120 (V): CA 65.339 65.339 64.663 0.676 RESID 120 (V): CB 32.011 32.011 31.529 0.482 RESID 120 (V): H 7.206 7.206 7.347 -0.141 RESID 121 (I): N 117.668 117.668 118.217 -0.549 RESID 121 (I): HA 4.016 4.016 3.919 0.097 RESID 121 (I): C 177.206 177.206 177.423 -0.217 RESID 121 (I): CA 63.076 63.076 63.360 -0.284 RESID 121 (I): CB 37.180 37.180 38.187 -1.007 RESID 121 (I): H 7.088 7.088 8.036 -0.948 RESID 122 (N): N 114.907 114.907 114.787 0.120 RESID 122 (N): HA 4.958 4.958 4.895 0.063 RESID 122 (N): C 176.159 176.159 175.632 0.527 RESID 122 (N): CA 54.155 54.155 53.231 0.924 RESID 122 (N): CB 41.071 41.071 41.623 -0.552 RESID 122 (N): H 8.628 8.628 7.778 0.850 RESID 123 (G): N 110.203 110.203 109.979 0.224 RESID 123 (G): C 173.332 173.332 172.890 0.442 RESID 123 (G): CA 44.598 44.598 44.620 -0.022 RESID 123 (G): H 8.201 8.201 8.402 -0.201 RESID 124 (I): N 117.657 117.657 122.070 -4.413 RESID 124 (I): HA 4.391 4.391 4.183 0.208 RESID 124 (I): C 175.895 175.895 175.333 0.562 RESID 124 (I): CA 59.987 59.987 60.189 -0.202 RESID 124 (I): CB 41.246 41.246 39.285 1.961 RESID 124 (I): H 8.697 8.697 7.842 0.855 RESID 125 (Q): N 125.464 125.464 127.324 -1.860 RESID 125 (Q): HA 4.716 4.716 4.441 0.275 RESID 125 (Q): C 176.524 176.524 176.268 0.256 RESID 125 (Q): CA 55.350 55.350 56.419 -1.069 RESID 125 (Q): CB 30.532 30.532 29.256 1.276 RESID 125 (Q): H 8.692 8.692 8.646 0.046 RESID 126 (N): N 116.781 116.781 115.197 1.584 RESID 126 (N): HA 4.782 4.782 4.358 0.424 RESID 126 (N): C 174.174 174.174 174.669 -0.495 RESID 126 (N): CA 54.159 54.159 54.311 -0.152 RESID 126 (N): CB 37.012 37.012 37.205 -0.193 RESID 126 (N): H 7.926 7.926 8.499 -0.573 RESID 127 (K): N 118.761 118.761 121.482 -2.721 RESID 127 (K): HA 4.025 4.025 4.086 -0.061 RESID 127 (K): C 176.391 176.391 176.098 0.293 RESID 127 (K): CA 56.058 56.058 56.437 -0.379 RESID 127 (K): CB 33.075 33.075 32.866 0.209 RESID 127 (K): H 7.157 7.157 7.345 -0.188 RESID 128 (E): N 132.000 132.000 126.527 5.473 RESID 128 (E): HA 4.391 4.391 4.197 0.194 RESID 128 (E): C 174.446 174.446 175.091 -0.645 RESID 128 (E): CA 56.031 56.031 56.735 -0.704 RESID 128 (E): CB 30.573 30.573 30.184 0.389 RESID 128 (E): H 8.981 8.981 8.621 0.360 RESID 129 (I): N 129.425 129.425 126.700 2.725 RESID 129 (I): HA 4.120 4.120 4.221 -0.101 RESID 129 (I): C 173.679 173.679 174.577 -0.898 RESID 129 (I): CA 58.593 58.593 58.756 -0.163 RESID 129 (I): CB 36.372 36.372 39.529 -3.157 RESID 129 (I): H 8.605 8.605 7.930 0.675 RESID 130 (I): N 126.991 126.991 129.298 -2.307 RESID 130 (I): HA 4.685 4.685 4.540 0.145 RESID 130 (I): C 176.952 176.952 175.818 1.134 RESID 130 (I): CA 59.918 59.918 60.268 -0.350 RESID 130 (I): CB 39.603 39.603 38.511 1.092 RESID 130 (I): H 8.333 8.333 8.497 -0.164 RESID 131 (T): N 118.698 118.698 119.980 -1.282 RESID 131 (T): HA 5.903 5.903 5.384 0.519 RESID 131 (T): C 174.733 174.733 174.818 -0.085 RESID 131 (T): CA 58.391 58.391 60.253 -1.862 RESID 131 (T): CB 71.169 71.169 70.257 0.912 RESID 131 (T): H 9.556 9.556 8.899 0.657 RESID 132 (K): N 119.340 119.340 120.675 -1.335 RESID 132 (K): HA 4.711 4.711 4.725 -0.014 RESID 132 (K): C 174.454 174.454 174.425 0.029 RESID 132 (K): CA 54.841 54.841 55.130 -0.289 RESID 132 (K): CB 36.059 36.059 35.653 0.406 RESID 132 (K): H 8.986 8.986 8.779 0.207 RESID 133 (I): N 122.404 122.404 124.640 -2.236 RESID 133 (I): HA 5.053 5.053 4.730 0.323 RESID 133 (I): C 176.527 176.527 176.272 0.255 RESID 133 (I): CA 61.252 61.252 61.446 -0.194 RESID 133 (I): CB 38.328 38.328 38.514 -0.186 RESID 133 (I): H 8.560 8.560 8.687 -0.127 RESID 134 (E): N 128.438 128.438 128.446 -0.008 RESID 134 (E): HA 4.727 4.727 4.631 0.096 RESID 134 (E): C 174.467 174.467 175.382 -0.915 RESID 134 (E): CA 54.922 54.922 55.014 -0.092 RESID 134 (E): CB 34.668 34.668 33.320 1.348 RESID 134 (E): H 9.412 9.412 8.834 0.578 RESID 135 (K): N 123.027 123.027 126.322 -3.295 RESID 135 (K): HA 4.957 4.957 4.565 0.392 RESID 135 (K): C 176.433 176.433 176.478 -0.045 RESID 135 (K): CA 55.789 55.789 56.566 -0.777 RESID 135 (K): CB 33.535 33.535 32.124 1.411 RESID 135 (K): H 8.790 8.790 8.778 0.012 RESID 136 (I): N 125.979 125.979 128.057 -2.078 RESID 136 (I): HA 4.059 4.059 4.212 -0.153 RESID 136 (I): C 175.979 175.979 175.565 0.414 RESID 136 (I): CA 61.403 61.403 60.785 0.618 RESID 136 (I): CB 39.308 39.308 37.029 2.279 RESID 136 (I): H 9.023 9.023 8.926 0.097 RESID 137 (D): N 128.442 128.442 127.500 0.942 RESID 137 (D): HA 4.285 4.285 4.388 -0.103 RESID 137 (D): C 176.425 176.425 176.250 0.175 RESID 137 (D): CA 55.459 55.459 55.406 0.053 RESID 137 (D): CB 39.833 39.833 40.761 -0.928 RESID 137 (D): H 9.394 9.394 9.199 0.195 RESID 138 (G): N 102.670 102.670 103.310 -0.640 RESID 138 (G): C 173.883 173.883 174.638 -0.755 RESID 138 (G): CA 45.635 45.635 44.950 0.685 RESID 138 (G): H 8.532 8.532 7.983 0.549 RESID 139 (T): N 118.157 118.157 120.756 -2.599 RESID 139 (T): HA 4.536 4.536 4.345 0.191 RESID 139 (T): C 172.950 172.950 173.629 -0.679 RESID 139 (T): CA 61.600 61.600 63.473 -1.873 RESID 139 (T): CB 71.414 71.414 69.416 1.998 RESID 139 (T): H 7.813 7.813 7.727 0.086 RESID 140 (E): N 123.684 123.684 127.533 -3.849 RESID 140 (E): HA 4.419 4.419 4.283 0.136 RESID 140 (E): C 175.667 175.667 175.311 0.356 RESID 140 (E): CA 57.859 57.859 57.148 0.711 RESID 140 (E): CB 31.315 31.315 29.938 1.377 RESID 140 (E): H 8.806 8.806 8.863 -0.057 RESID 141 (Y): N 123.889 123.889 123.146 0.743 RESID 141 (Y): HA 4.773 4.773 5.211 -0.438 RESID 141 (Y): C 174.941 174.941 175.314 -0.373 RESID 141 (Y): CA 57.473 57.473 57.192 0.281 RESID 141 (Y): CB 41.317 41.317 42.485 -1.168 RESID 141 (Y): H 9.458 9.458 8.996 0.462 RESID 142 (I): N 122.580 122.580 121.016 1.564 RESID 142 (I): HA 4.879 4.879 5.159 -0.280 RESID 142 (I): C 175.246 175.246 174.411 0.835 RESID 142 (I): CA 57.969 57.969 58.878 -0.909 RESID 142 (I): CB 37.954 37.954 42.239 -4.285 RESID 142 (I): H 9.181 9.181 9.102 0.079 RESID 143 (T): N 118.894 118.894 120.791 -1.897 RESID 143 (T): HA 5.959 5.959 5.129 0.830 RESID 143 (T): C 174.140 174.140 173.312 0.828 RESID 143 (T): CA 58.448 58.448 59.333 -0.885 RESID 143 (T): CB 71.840 71.840 71.831 0.009 RESID 143 (T): H 9.312 9.312 9.053 0.259 RESID 144 (F): N 113.633 113.633 116.827 -3.194 RESID 144 (F): HA 5.289 5.289 5.495 -0.206 RESID 144 (F): C 173.728 173.728 174.706 -0.978 RESID 144 (F): CA 56.725 56.725 55.621 1.104 RESID 144 (F): CB 41.335 41.335 42.264 -0.929 RESID 144 (F): H 8.548 8.548 7.523 1.025 RESID 145 (S): N 114.684 114.684 117.161 -2.477 RESID 145 (S): HA 5.515 5.515 4.562 0.953 RESID 145 (S): C 174.934 174.934 174.739 0.195 RESID 145 (S): CA 57.356 57.356 57.690 -0.334 RESID 145 (S): CB 65.118 65.118 62.622 2.496 RESID 145 (S): H 8.425 8.425 8.290 0.135 RESID 146 (G): N 111.303 111.303 112.297 -0.994 RESID 146 (G): C 173.182 173.182 173.781 -0.599 RESID 146 (G): CA 43.956 43.956 43.850 0.106 RESID 146 (G): H 9.069 9.069 7.820 1.249 RESID 147 (D): N 127.236 127.236 119.582 7.654 RESID 147 (D): HA 4.932 4.932 4.612 0.320 RESID 147 (D): C 175.280 175.280 175.964 -0.684 RESID 147 (D): CA 52.141 52.141 53.924 -1.783 RESID 147 (D): CB 45.216 45.216 42.591 2.625 RESID 147 (D): H 10.227 10.227 8.485 1.742 RESID 148 (K): N 118.854 118.854 119.943 -1.089 RESID 148 (K): HA 4.443 4.443 4.884 -0.441 RESID 148 (K): C 176.246 176.246 176.923 -0.677 RESID 148 (K): CA 56.733 56.733 56.191 0.542 RESID 148 (K): CB 33.737 33.737 33.435 0.302 RESID 148 (K): H 8.313 8.313 8.485 -0.172 RESID 149 (I): N 122.932 122.932 119.890 3.042 RESID 149 (I): HA 4.291 4.291 4.434 -0.143 RESID 149 (I): C 177.632 177.632 175.345 2.287 RESID 149 (I): CA 59.410 59.410 59.341 0.069 RESID 149 (I): CB 37.690 37.690 39.220 -1.530 RESID 149 (I): H 8.252 8.252 8.419 -0.167 RESID 150 (K): N 128.757 128.757 122.164 6.593 RESID 150 (K): HA 3.986 3.986 4.264 -0.278 RESID 150 (K): C 176.862 176.862 178.964 -2.102 RESID 150 (K): CA 58.351 58.351 58.327 0.024 RESID 150 (K): CB 32.996 32.996 33.043 -0.047 RESID 150 (K): H 8.880 8.880 8.773 0.107 RESID 151 (N): N 117.661 117.661 118.656 -0.995 RESID 151 (N): HA 4.463 4.463 4.550 -0.087 RESID 151 (N): C 174.654 174.654 176.111 -1.457 RESID 151 (N): CA 54.591 54.591 55.724 -1.133 RESID 151 (N): CB 37.578 37.578 38.216 -0.638 RESID 151 (N): H 9.036 9.036 8.808 0.228 RESID 152 (S): N 112.891 112.891 111.290 1.601 RESID 152 (S): HA 4.697 4.697 4.649 0.048 RESID 152 (S): C 175.168 175.168 174.290 0.878 RESID 152 (S): CA 57.309 57.309 57.594 -0.285 RESID 152 (S): CB 64.910 64.910 63.686 1.224 RESID 152 (S): H 7.879 7.879 7.862 0.018 RESID 153 (G): N 112.014 112.014 110.729 1.285 RESID 153 (G): C 174.526 174.526 173.349 1.177 RESID 153 (G): CA 46.764 46.764 45.648 1.116 RESID 153 (G): H 8.666 8.666 8.108 0.558 RESID 154 (D): N 120.149 120.149 123.337 -3.188 RESID 154 (D): HA 4.523 4.523 4.907 -0.384 RESID 154 (D): C 175.522 175.522 174.969 0.553 RESID 154 (D): CA 54.241 54.241 53.496 0.745 RESID 154 (D): CB 40.872 40.872 42.216 -1.344 RESID 154 (D): H 8.466 8.466 8.390 0.076 RESID 155 (K): N 120.808 120.808 120.669 0.139 RESID 155 (K): HA 4.328 4.328 4.653 -0.325 RESID 155 (K): C 175.608 175.608 175.455 0.153 RESID 155 (K): CA 56.149 56.149 53.980 2.169 RESID 155 (K): CB 33.722 33.722 33.896 -0.174 RESID 155 (K): H 7.734 7.734 8.152 -0.418 RESID 156 (V): N 116.562 116.562 117.101 -0.539 RESID 156 (V): HA 4.750 4.750 4.784 -0.034 RESID 156 (V): C 175.889 175.889 176.276 -0.387 RESID 156 (V): CA 59.173 59.173 59.920 -0.747 RESID 156 (V): CB 34.912 34.912 32.546 2.366 RESID 156 (V): H 7.950 7.950 8.355 -0.405 RESID 157 (A): N 125.977 125.977 128.586 -2.609 RESID 157 (A): HA 4.167 4.167 4.167 0.000 RESID 157 (A): C 176.522 176.522 176.492 0.030 RESID 157 (A): CA 52.288 52.288 51.296 0.992 RESID 157 (A): CB 20.406 20.406 18.396 2.010 RESID 157 (A): H 7.906 7.906 8.696 -0.790 RESID 158 (E): N 120.197 120.197 124.450 -4.253 RESID 158 (E): HA 4.903 4.903 4.798 0.105 RESID 158 (E): C 173.637 173.637 176.047 -2.410 RESID 158 (E): CA 56.047 56.047 55.977 0.070 RESID 158 (E): CB 35.003 35.003 31.326 3.676 RESID 158 (E): H 7.937 7.937 7.678 0.259 RESID 159 (Y): N 118.334 118.334 120.580 -2.246 RESID 159 (Y): HA 5.565 5.565 5.281 0.284 RESID 159 (Y): C 174.450 174.450 174.175 0.275 RESID 159 (Y): CA 57.720 57.720 56.516 1.204 RESID 159 (Y): CB 43.959 43.959 43.224 0.735 RESID 159 (Y): H 8.459 8.459 7.574 0.885 RESID 160 (A): N 118.556 118.556 120.842 -2.286 RESID 160 (A): HA 5.504 5.504 5.257 0.247 RESID 160 (A): C 176.345 176.345 175.264 1.081 RESID 160 (A): CA 50.694 50.694 50.691 0.003 RESID 160 (A): CB 22.957 22.957 21.944 1.013 RESID 160 (A): H 8.280 8.280 8.812 -0.532 RESID 161 (I): N 120.632 120.632 122.763 -2.131 RESID 161 (I): HA 4.499 4.499 4.769 -0.270 RESID 161 (I): C 174.583 174.583 175.806 -1.223 RESID 161 (I): CA 60.379 60.379 59.504 0.875 RESID 161 (I): CB 43.741 43.741 42.815 0.926 RESID 161 (I): H 9.219 9.219 9.172 0.047 RESID 162 (S): N 124.538 124.538 122.444 2.094 RESID 162 (S): HA 3.306 3.306 3.814 -0.508 RESID 162 (S): C 175.098 175.098 175.661 -0.563 RESID 162 (S): CA 59.065 59.065 59.077 -0.012 RESID 162 (S): CB 62.811 62.811 62.128 0.683 RESID 162 (S): H 9.562 9.562 9.001 0.561 RESID 163 (L): N 130.239 130.239 128.334 1.905 RESID 163 (L): HA 4.091 4.091 4.021 0.070 RESID 163 (L): C 178.459 178.459 178.169 0.290 RESID 163 (L): CA 57.766 57.766 57.886 -0.120 RESID 163 (L): CB 42.654 42.654 42.091 0.563 RESID 163 (L): H 8.248 8.248 8.029 0.219 RESID 164 (E): N 118.517 118.517 117.259 1.258 RESID 164 (E): HA 3.839 3.839 3.988 -0.149 RESID 164 (E): C 179.254 179.254 178.320 0.934 RESID 164 (E): CA 59.285 59.285 59.068 0.217 RESID 164 (E): CB 29.291 29.291 29.139 0.152 RESID 164 (E): H 8.652 8.652 7.917 0.735 RESID 165 (E): N 117.450 117.450 118.065 -0.615 RESID 165 (E): HA 3.904 3.904 4.218 -0.314 RESID 165 (E): C 179.324 179.324 179.332 -0.008 RESID 165 (E): CA 59.294 59.294 57.804 1.490 RESID 165 (E): CB 30.232 30.232 30.253 -0.021 RESID 165 (E): H 7.339 7.339 7.673 -0.334 RESID 166 (L): N 120.525 120.525 122.126 -1.601 RESID 166 (L): HA 3.781 3.781 3.995 -0.214 RESID 166 (L): C 178.581 178.581 178.724 -0.143 RESID 166 (L): CA 58.558 58.558 58.127 0.431 RESID 166 (L): CB 41.547 41.547 41.771 -0.224 RESID 166 (L): H 7.582 7.582 8.056 -0.474 RESID 167 (K): N 118.242 118.242 116.845 1.397 RESID 167 (K): HA 3.701 3.701 3.857 -0.156 RESID 167 (K): C 178.673 178.673 178.433 0.240 RESID 167 (K): CA 60.131 60.131 59.331 0.800 RESID 167 (K): CB 32.475 32.475 32.048 0.427 RESID 167 (K): H 8.759 8.759 7.976 0.783 RESID 168 (K): N 115.185 115.185 116.955 -1.770 RESID 168 (K): HA 3.900 3.900 4.114 -0.214 RESID 168 (K): C 176.750 176.750 177.627 -0.877 RESID 168 (K): CA 58.332 58.332 58.079 0.253 RESID 168 (K): CB 32.509 32.509 32.416 0.093 RESID 168 (K): H 7.492 7.492 7.408 0.084 RESID 169 (N): N 113.491 113.491 116.025 -2.534 RESID 169 (N): HA 4.272 4.272 4.533 -0.261 RESID 169 (N): C 174.680 174.680 175.227 -0.547 RESID 169 (N): CA 54.678 54.678 52.905 1.773 RESID 169 (N): CB 40.335 40.335 39.393 0.942 RESID 169 (N): H 6.740 6.740 7.680 -0.940 RESID 170 (L): N 119.584 119.584 120.742 -1.158 RESID 170 (L): HA 4.107 4.107 4.392 -0.285 RESID 170 (L): C 173.992 173.992 176.328 -2.336 RESID 170 (L): CA 54.219 54.219 54.383 -0.163 RESID 170 (L): CB 41.488 41.488 42.547 -1.059 RESID 170 (L): H 7.686 7.686 7.389 0.297 N HA C CA CB H RESID 23 (H): -2.878 -0.755 -0.994 2.045 0.081 0.137 RESID 24 (T): 3.897 -0.027 -1.201 -0.888 0.851 -0.098 RESID 25 (S): -3.202 -0.041 -1.007 -0.972 0.220 -0.334 RESID 26 (Y): -2.251 0.025 -0.307 0.236 -0.625 0.372 RESID 27 (D): -5.848 -0.052 1.309 0.042 1.071 0.047 RESID 28 (E): -1.225 -0.283 1.982 1.036 -1.401 0.176 RESID 29 (Q): -4.349 -0.402 1.950 0.313 -0.068 -0.294 RESID 30 (S): -0.702 -0.209 0.413 0.722 -1.090 -0.007 RESID 31 (S): 2.519 0.210 0.420 -0.476 1.073 -0.339 RESID 32 (G): 2.541 ----- -0.007 0.456 ----- 0.019 RESID 33 (E): -0.055 -0.093 0.879 0.123 -0.112 0.018 RESID 34 (S): 0.661 -0.298 1.290 1.062 -1.471 0.287 RESID 35 (K): 2.967 -0.040 0.918 -0.185 0.156 -0.201 RESID 36 (V): -0.505 -0.254 1.289 0.510 0.814 -0.279 RESID 37 (K): 3.343 -0.290 -0.355 0.423 -0.434 0.402 RESID 38 (K): 3.187 -0.231 0.607 0.154 0.109 -0.117 RESID 39 (I): -1.625 -0.047 -0.070 -1.029 -1.089 -0.311 RESID 40 (E): -0.845 -0.077 0.157 0.600 2.951 0.395 RESID 41 (F): 2.524 -0.008 -3.552 -1.485 0.250 0.311 RESID 42 (S): 1.605 0.236 1.533 1.051 0.761 0.943 RESID 43 (K): 3.180 0.406 -0.150 1.396 -1.043 0.836 RESID 44 (F): 4.104 0.034 -1.598 0.130 -1.270 -0.269 RESID 45 (T): -1.682 0.281 0.253 -0.316 -0.039 0.213 RESID 46 (V): -1.083 -0.058 -0.594 -0.641 0.030 0.532 RESID 47 (K): 1.055 0.524 0.454 -1.411 -0.544 0.000 RESID 48 (I): -0.630 0.305 -0.194 -0.962 1.207 0.916 RESID 49 (K): 0.723 -0.067 0.721 1.129 0.783 0.383 RESID 50 (N): -0.469 0.348 -0.208 -0.834 -0.136 0.072 RESID 51 (K): -0.444 0.138 1.054 -0.692 1.160 -0.794 RESID 52 (D): -1.937 -0.113 0.396 -2.134 -1.206 0.521 RESID 53 (K): -2.547 -0.070 -0.542 0.004 -0.523 -0.335 RESID 54 (S): 1.173 0.100 -1.144 0.313 0.567 0.151 RESID 55 (G): -1.054 ----- 0.312 -0.351 ----- 0.114 RESID 56 (N): 2.542 0.106 1.150 0.623 -1.158 0.662 RESID 57 (W): -1.470 -0.174 0.253 0.152 0.240 0.421 RESID 58 (T): -0.329 0.015 -0.499 -0.214 -0.142 0.494 RESID 59 (D): -2.195 0.004 -0.304 2.028 -0.426 -0.121 RESID 60 (L): -0.058 0.106 -0.019 1.033 -0.673 0.330 RESID 61 (G): -0.888 ----- -1.004 1.378 ----- -0.225 RESID 62 (D): 3.530 0.003 -0.410 -0.551 -1.623 0.537 RESID 63 (L): 1.293 0.327 -0.661 -0.782 -0.148 0.714 RESID 64 (V): -1.022 0.254 0.311 -0.999 2.317 0.312 RESID 65 (V): 0.720 0.034 -1.067 0.122 0.978 0.196 RESID 66 (R): -3.987 0.596 -0.405 -0.329 2.014 -0.474 RESID 67 (K): -1.492 0.119 -0.307 0.197 0.390 0.764 RESID 68 (E): 5.743 0.452 -2.295 -1.467 1.938 0.247 RESID 69 (E): -0.362 -0.298 0.521 0.771 -0.518 -0.061 RESID 70 (N): -1.452 -0.133 0.008 -0.446 0.953 -0.111 RESID 71 (G): 2.535 ----- 1.269 0.120 ----- 1.536 RESID 72 (I): 0.861 0.159 -0.346 -0.473 1.818 0.196 RESID 73 (D): 1.018 -0.001 0.290 0.776 0.150 0.145 RESID 74 (T): -2.324 0.361 0.295 -0.871 -0.571 -0.451 RESID 75 (G): 2.650 ----- -1.083 -0.204 ----- 0.674 RESID 76 (L): -0.104 0.335 -0.112 -1.304 1.952 0.228 RESID 77 (N): 0.800 0.442 0.348 -0.470 -0.062 0.448 RESID 78 (A): 4.269 0.290 -0.427 0.009 0.508 0.598 RESID 79 (G): 6.826 ----- -0.015 1.042 ----- 0.313 RESID 80 (G): -2.826 ----- -0.364 0.184 ----- 0.553 RESID 81 (H): 2.015 -0.103 0.655 0.242 1.146 0.104 RESID 82 (S): 1.696 -0.016 0.695 -0.532 -2.691 0.066 RESID 83 (A): 2.266 -0.130 0.280 -0.548 1.053 -0.516 RESID 84 (T): 2.483 -0.031 -1.575 1.180 0.530 -0.001 RESID 85 (F): 6.793 0.277 2.443 1.067 -2.326 0.895 RESID 86 (F): 0.042 0.071 0.314 1.678 0.225 -0.100 RESID 87 (S): 2.523 0.218 -0.053 -0.323 -0.069 0.119 RESID 88 (L): 2.136 0.039 0.360 1.093 -0.886 0.119 RESID 89 (E): 2.190 -0.015 -0.434 0.376 1.350 0.301 RESID 90 (E): -0.792 0.047 0.165 -0.674 -0.040 -0.044 RESID 91 (E): -2.146 0.006 -0.123 0.596 -0.076 0.492 RESID 92 (V): 1.929 0.094 -0.751 -0.733 0.218 -0.185 RESID 93 (V): -0.799 -0.345 -1.027 0.477 0.288 0.115 RESID 94 (N): 0.575 -0.038 1.011 0.900 -0.237 -0.381 RESID 95 (N): -0.043 0.232 -1.166 0.357 1.072 0.747 RESID 96 (F): -0.777 -0.986 -2.140 -0.295 -0.150 0.039 RESID 97 (V): -2.124 -0.121 -0.646 0.493 0.644 0.144 RESID 98 (K): -0.702 -0.192 -0.534 -0.256 0.142 -0.281 RESID 99 (V): 2.018 -0.503 2.590 0.322 0.029 1.031 RESID 100 (M): 0.371 -0.117 -2.053 -1.426 -1.971 0.314 RESID 101 (T): -10.376 0.017 0.370 -1.783 0.305 -0.738 RESID 102 (E): -4.465 0.022 1.504 0.856 0.121 -0.383 RESID 103 (G): 2.213 ----- -2.067 -1.408 ----- 0.399 RESID 104 (G): 0.891 ----- -0.376 -0.107 ----- 0.099 RESID 105 (S): 0.617 0.406 0.373 -0.926 1.756 0.565 RESID 106 (F): -5.688 0.015 -2.887 -0.139 -1.988 0.478 RESID 107 (K): -1.523 -0.398 -1.079 -0.457 0.497 -0.414 RESID 108 (T): 1.557 -0.361 -1.048 1.138 -2.215 -0.730 RESID 109 (S): 1.051 0.196 1.577 -1.199 -1.073 0.454 RESID 110 (L): 3.055 -0.244 0.084 0.229 -0.066 -0.606 RESID 111 (Y): 1.027 -0.447 -1.265 0.840 1.254 0.188 RESID 112 (Y): -2.939 0.010 -0.186 -0.677 0.692 -0.327 RESID 113 (G): -0.893 ----- -1.804 1.240 ----- -0.630 RESID 114 (Y): -0.365 0.231 -2.473 -3.370 0.986 0.626 RESID 115 (K): -2.216 -0.159 -1.893 -0.178 1.298 -2.621 RESID 116 (E): -0.982 0.229 0.157 -1.407 -0.085 -0.386 RESID 117 (E): 1.743 ----- 0.102 0.406 2.247 0.266 RESID 118 (Q): -3.873 -0.258 -0.242 0.650 -1.025 0.232 RESID 119 (S): -1.160 -0.445 0.884 0.323 1.023 0.449 RESID 120 (V): 1.133 -0.074 -1.387 0.676 0.482 -0.141 RESID 121 (I): -0.549 0.097 -0.217 -0.284 -1.007 -0.948 RESID 122 (N): 0.120 0.063 0.527 0.924 -0.552 0.850 RESID 123 (G): 0.224 ----- 0.442 -0.022 ----- -0.201 RESID 124 (I): -4.413 0.208 0.562 -0.202 1.961 0.855 RESID 125 (Q): -1.860 0.275 0.256 -1.069 1.276 0.046 RESID 126 (N): 1.584 0.424 -0.495 -0.152 -0.193 -0.573 RESID 127 (K): -2.721 -0.061 0.293 -0.379 0.209 -0.188 RESID 128 (E): 5.473 0.194 -0.645 -0.704 0.389 0.360 RESID 129 (I): 2.725 -0.101 -0.898 -0.163 -3.157 0.675 RESID 130 (I): -2.307 0.145 1.134 -0.350 1.092 -0.164 RESID 131 (T): -1.282 0.519 -0.085 -1.862 0.912 0.657 RESID 132 (K): -1.335 -0.014 0.029 -0.289 0.406 0.207 RESID 133 (I): -2.236 0.323 0.255 -0.194 -0.186 -0.127 RESID 134 (E): -0.008 0.096 -0.915 -0.092 1.348 0.578 RESID 135 (K): -3.295 0.392 -0.045 -0.777 1.411 0.012 RESID 136 (I): -2.078 -0.153 0.414 0.618 2.279 0.097 RESID 137 (D): 0.942 -0.103 0.175 0.053 -0.928 0.195 RESID 138 (G): -0.640 ----- -0.755 0.685 ----- 0.549 RESID 139 (T): -2.599 0.191 -0.679 -1.873 1.998 0.086 RESID 140 (E): -3.849 0.136 0.356 0.711 1.377 -0.057 RESID 141 (Y): 0.743 -0.438 -0.373 0.281 -1.168 0.462 RESID 142 (I): 1.564 -0.280 0.835 -0.909 -4.285 0.079 RESID 143 (T): -1.897 0.830 0.828 -0.885 0.009 0.259 RESID 144 (F): -3.194 -0.206 -0.978 1.104 -0.929 1.025 RESID 145 (S): -2.477 0.953 0.195 -0.334 2.496 0.135 RESID 146 (G): -0.994 ----- -0.599 0.106 ----- 1.249 RESID 147 (D): 7.654 0.320 -0.684 -1.783 2.625 1.742 RESID 148 (K): -1.089 -0.441 -0.677 0.542 0.302 -0.172 RESID 149 (I): 3.042 -0.143 2.287 0.069 -1.530 -0.167 RESID 150 (K): 6.593 -0.278 -2.102 0.024 -0.047 0.107 RESID 151 (N): -0.995 -0.087 -1.457 -1.133 -0.638 0.228 RESID 152 (S): 1.601 0.048 0.878 -0.285 1.224 0.018 RESID 153 (G): 1.285 ----- 1.177 1.116 ----- 0.558 RESID 154 (D): -3.188 -0.384 0.553 0.745 -1.344 0.076 RESID 155 (K): 0.139 -0.325 0.153 2.169 -0.174 -0.418 RESID 156 (V): -0.539 -0.034 -0.387 -0.747 2.366 -0.405 RESID 157 (A): -2.609 0.000 0.030 0.992 2.010 -0.790 RESID 158 (E): -4.253 0.105 -2.410 0.070 3.676 0.259 RESID 159 (Y): -2.246 0.284 0.275 1.204 0.735 0.885 RESID 160 (A): -2.286 0.247 1.081 0.003 1.013 -0.532 RESID 161 (I): -2.131 -0.270 -1.223 0.875 0.926 0.047 RESID 162 (S): 2.094 -0.508 -0.563 -0.012 0.683 0.561 RESID 163 (L): 1.905 0.070 0.290 -0.120 0.563 0.219 RESID 164 (E): 1.258 -0.149 0.934 0.217 0.152 0.735 RESID 165 (E): -0.615 -0.314 -0.008 1.490 -0.021 -0.334 RESID 166 (L): -1.601 -0.214 -0.143 0.431 -0.224 -0.474 RESID 167 (K): 1.397 -0.156 0.240 0.800 0.427 0.783 RESID 168 (K): -1.770 -0.214 -0.877 0.253 0.093 0.084 RESID 169 (N): -2.534 -0.261 -0.547 1.773 0.942 -0.940 RESID 170 (L): -1.158 -0.285 -2.336 -0.163 -1.059 0.297 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 149 Average Difference: 0.079 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 162 Average Difference: -0.027 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 149 Average Difference: 0.134 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 149 Average Difference: -0.005 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 135 Average Difference: -0.213 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 149 Average Difference: -0.134 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 120.321 1.337 RESID 22 (I): HA 4.102 4.102 4.293 -0.191 RESID 22 (I): C 175.789 175.789 174.952 0.837 RESID 22 (I): CA 61.047 61.047 61.381 -0.334 RESID 22 (I): CB 38.686 38.686 38.295 0.391 RESID 22 (I): H 8.103 8.103 8.072 0.031 RESID 23 (H): N 122.480 122.480 121.644 0.836 RESID 23 (H): HA 3.938 3.938 5.186 -1.248 RESID 23 (H): C 174.955 174.955 174.213 0.742 RESID 23 (H): CA 57.516 57.516 55.481 2.035 RESID 23 (H): CB 30.708 30.708 32.217 -1.509 RESID 23 (H): H 8.341 8.341 8.895 -0.554 RESID 24 (T): N 117.908 117.908 117.683 0.225 RESID 24 (T): HA 4.341 4.341 4.713 -0.372 RESID 24 (T): C 174.238 174.238 173.339 0.899 RESID 24 (T): CA 61.563 61.563 61.515 0.048 RESID 24 (T): CB 70.142 70.142 70.987 -0.845 RESID 24 (T): H 8.413 8.413 8.897 -0.484 RESID 25 (S): N 117.761 117.761 118.016 -0.255 RESID 25 (S): HA 4.414 4.414 5.133 -0.719 RESID 25 (S): C 174.211 174.211 172.738 1.473 RESID 25 (S): CA 58.373 58.373 57.370 1.003 RESID 25 (S): CB 63.763 63.763 65.520 -1.757 RESID 25 (S): H 8.363 8.363 8.751 -0.388 RESID 26 (Y): N 122.174 122.174 119.434 2.740 RESID 26 (Y): HA 4.515 4.515 5.195 -0.680 RESID 26 (Y): C 175.548 175.548 173.641 1.907 RESID 26 (Y): CA 58.225 58.225 57.314 0.911 RESID 26 (Y): CB 38.624 38.624 40.083 -1.459 RESID 26 (Y): H 8.183 8.183 8.422 -0.239 RESID 27 (D): N 121.396 121.396 121.476 -0.080 RESID 27 (D): HA 4.524 4.524 4.805 -0.281 RESID 27 (D): C 176.236 176.236 174.924 1.312 RESID 27 (D): CA 54.333 54.333 53.538 0.795 RESID 27 (D): CB 41.282 41.282 43.495 -2.213 RESID 27 (D): H 8.141 8.141 8.688 -0.547 RESID 28 (E): N 121.436 121.436 120.751 0.685 RESID 28 (E): HA 4.167 4.167 4.731 -0.564 RESID 28 (E): C 176.890 176.890 175.066 1.824 RESID 28 (E): CA 57.175 57.175 56.031 1.144 RESID 28 (E): CB 30.065 30.065 31.008 -0.943 RESID 28 (E): H 8.246 8.246 8.492 -0.246 RESID 29 (Q): N 120.268 120.268 123.033 -2.765 RESID 29 (Q): HA 4.314 4.314 4.531 -0.217 RESID 29 (Q): C 176.375 176.375 175.519 0.856 RESID 29 (Q): CA 56.269 56.269 55.113 1.156 RESID 29 (Q): CB 29.196 29.196 30.907 -1.711 RESID 29 (Q): H 8.338 8.338 8.442 -0.104 RESID 30 (S): N 116.345 116.345 116.462 -0.117 RESID 30 (S): HA 4.423 4.423 4.448 -0.025 RESID 30 (S): C 174.837 174.837 175.112 -0.275 RESID 30 (S): CA 58.527 58.527 58.698 -0.171 RESID 30 (S): CB 63.711 63.711 63.424 0.287 RESID 30 (S): H 8.237 8.237 8.630 -0.393 RESID 31 (S): N 117.653 117.653 116.991 0.662 RESID 31 (S): HA 4.428 4.428 4.438 -0.010 RESID 31 (S): C 175.167 175.167 176.644 -1.477 RESID 31 (S): CA 58.667 58.667 58.566 0.101 RESID 31 (S): CB 63.791 63.791 64.322 -0.531 RESID 31 (S): H 8.316 8.316 7.531 0.785 RESID 32 (G): N 110.668 110.668 109.801 0.867 RESID 32 (G): C 174.269 174.269 175.763 -1.494 RESID 32 (G): CA 45.428 45.428 47.042 -1.614 RESID 32 (G): H 8.376 8.376 9.053 -0.676 RESID 33 (E): N 120.671 120.671 118.875 1.796 RESID 33 (E): HA 4.266 4.266 4.284 -0.018 RESID 33 (E): C 176.648 176.648 176.638 0.010 RESID 33 (E): CA 56.632 56.632 57.615 -0.983 RESID 33 (E): CB 30.338 30.338 29.114 1.224 RESID 33 (E): H 8.237 8.237 8.376 -0.139 RESID 34 (S): N 116.984 116.984 117.605 -0.621 RESID 34 (S): HA 4.381 4.381 4.407 -0.026 RESID 34 (S): C 174.615 174.615 174.414 0.201 RESID 34 (S): CA 58.433 58.433 59.483 -1.050 RESID 34 (S): CB 63.598 63.598 63.901 -0.303 RESID 34 (S): H 8.366 8.366 7.892 0.474 RESID 35 (K): N 123.586 123.586 122.276 1.310 RESID 35 (K): HA 4.321 4.321 4.387 -0.066 RESID 35 (K): C 176.366 176.366 176.634 -0.268 RESID 35 (K): CA 56.170 56.170 55.938 0.232 RESID 35 (K): CB 32.986 32.986 33.264 -0.278 RESID 35 (K): H 8.329 8.329 8.308 0.021 RESID 36 (V): N 121.344 121.344 123.320 -1.976 RESID 36 (V): HA 4.015 4.015 4.321 -0.306 RESID 36 (V): C 175.747 175.747 174.662 1.085 RESID 36 (V): CA 62.238 62.238 60.979 1.259 RESID 36 (V): CB 32.774 32.774 34.228 -1.454 RESID 36 (V): H 8.030 8.030 8.406 -0.376 RESID 37 (K): N 126.769 126.769 124.451 2.318 RESID 37 (K): HA 4.281 4.281 4.635 -0.354 RESID 37 (K): C 175.867 175.867 175.467 0.400 RESID 37 (K): CA 56.033 56.033 54.101 1.932 RESID 37 (K): CB 33.117 33.117 34.497 -1.380 RESID 37 (K): H 8.378 8.378 8.256 0.122 RESID 38 (K): N 124.778 124.778 120.807 3.971 RESID 38 (K): HA 4.317 4.317 4.325 -0.008 RESID 38 (K): C 176.011 176.011 175.509 0.502 RESID 38 (K): CA 56.002 56.002 57.125 -1.123 RESID 38 (K): CB 33.440 33.440 32.228 1.212 RESID 38 (K): H 8.401 8.401 8.523 -0.122 RESID 39 (I): N 123.440 123.440 123.613 -0.173 RESID 39 (I): HA 4.209 4.209 4.194 0.015 RESID 39 (I): C 176.063 176.063 176.413 -0.350 RESID 39 (I): CA 60.170 60.170 59.347 0.823 RESID 39 (I): CB 37.911 37.911 38.754 -0.843 RESID 39 (I): H 8.314 8.314 8.440 -0.126 RESID 40 (E): N 126.731 126.731 123.044 3.687 RESID 40 (E): HA 4.370 4.370 4.071 0.299 RESID 40 (E): C 176.397 176.397 176.157 0.240 RESID 40 (E): CA 56.399 56.399 57.898 -1.499 RESID 40 (E): CB 31.460 31.460 29.671 1.789 RESID 40 (E): H 9.424 9.424 8.446 0.978 RESID 41 (F): N 119.386 119.386 118.946 0.440 RESID 41 (F): HA 4.724 4.724 4.619 0.105 RESID 41 (F): C 173.027 173.027 176.218 -3.191 RESID 41 (F): CA 57.370 57.370 56.305 1.065 RESID 41 (F): CB 39.458 39.458 39.158 0.300 RESID 41 (F): H 8.032 8.032 7.478 0.554 RESID 42 (S): N 114.993 114.993 115.836 -0.843 RESID 42 (S): HA 4.608 4.608 4.438 0.170 RESID 42 (S): C 174.066 174.066 174.184 -0.118 RESID 42 (S): CA 58.585 58.585 60.143 -1.558 RESID 42 (S): CB 64.154 64.154 63.083 1.071 RESID 42 (S): H 8.968 8.968 8.639 0.329 RESID 43 (K): N 121.540 121.540 119.159 2.381 RESID 43 (K): HA 5.561 5.561 4.677 0.884 RESID 43 (K): C 174.981 174.981 176.174 -1.193 RESID 43 (K): CA 55.952 55.952 55.865 0.087 RESID 43 (K): CB 34.829 34.829 33.933 0.896 RESID 43 (K): H 8.154 8.154 7.523 0.631 RESID 44 (F): N 120.529 120.529 116.449 4.080 RESID 44 (F): HA 5.003 5.003 4.983 0.020 RESID 44 (F): C 171.621 171.621 173.251 -1.630 RESID 44 (F): CA 56.626 56.626 56.358 0.268 RESID 44 (F): CB 41.101 41.101 41.831 -0.730 RESID 44 (F): H 8.627 8.627 8.685 -0.058 RESID 45 (T): N 115.105 115.105 115.621 -0.516 RESID 45 (T): HA 5.436 5.436 5.246 0.190 RESID 45 (T): C 173.915 173.915 173.636 0.279 RESID 45 (T): CA 60.837 60.837 61.440 -0.603 RESID 45 (T): CB 71.049 71.049 71.832 -0.783 RESID 45 (T): H 8.543 8.543 8.325 0.218 RESID 46 (V): N 119.111 119.111 118.743 0.368 RESID 46 (V): HA 4.863 4.863 4.697 0.166 RESID 46 (V): C 174.146 174.146 174.528 -0.382 RESID 46 (V): CA 58.535 58.535 58.502 0.033 RESID 46 (V): CB 35.375 35.375 34.906 0.469 RESID 46 (V): H 9.026 9.026 8.449 0.577 RESID 47 (K): N 122.674 122.674 121.690 0.984 RESID 47 (K): HA 4.841 4.841 4.246 0.595 RESID 47 (K): C 176.640 176.640 176.416 0.224 RESID 47 (K): CA 56.289 56.289 57.813 -1.524 RESID 47 (K): CB 32.381 32.381 32.978 -0.597 RESID 47 (K): H 8.704 8.704 8.590 0.114 RESID 48 (I): N 120.567 120.567 120.921 -0.354 RESID 48 (I): HA 5.294 5.294 4.844 0.450 RESID 48 (I): C 173.674 173.674 173.807 -0.133 RESID 48 (I): CA 59.008 59.008 60.263 -1.255 RESID 48 (I): CB 43.394 43.394 42.169 1.225 RESID 48 (I): H 8.766 8.766 7.951 0.815 RESID 49 (K): N 127.284 127.284 126.916 0.368 RESID 49 (K): HA 5.196 5.196 5.229 -0.033 RESID 49 (K): C 175.526 175.526 174.876 0.650 RESID 49 (K): CA 55.400 55.400 54.303 1.097 RESID 49 (K): CB 37.556 37.556 36.530 1.026 RESID 49 (K): H 9.294 9.294 9.019 0.275 RESID 50 (N): N 117.843 117.843 118.995 -1.152 RESID 50 (N): HA 5.855 5.855 5.378 0.477 RESID 50 (N): C 173.939 173.939 174.370 -0.431 RESID 50 (N): CA 51.276 51.276 51.874 -0.598 RESID 50 (N): CB 42.636 42.636 42.407 0.229 RESID 50 (N): H 9.292 9.292 9.310 -0.018 RESID 51 (K): N 120.763 120.763 121.587 -0.824 RESID 51 (K): HA 4.360 4.360 4.327 0.033 RESID 51 (K): C 176.971 176.971 176.307 0.664 RESID 51 (K): CA 55.522 55.522 56.183 -0.661 RESID 51 (K): CB 33.837 33.837 32.977 0.861 RESID 51 (K): H 7.272 7.272 8.106 -0.834 RESID 52 (D): N 124.813 124.813 126.530 -1.717 RESID 52 (D): HA 4.494 4.494 4.502 -0.008 RESID 52 (D): C 178.348 178.348 178.303 0.045 RESID 52 (D): CA 52.399 52.399 53.446 -1.047 RESID 52 (D): CB 41.332 41.332 41.389 -0.057 RESID 52 (D): H 8.619 8.619 8.413 0.206 RESID 53 (K): N 117.379 117.379 117.172 0.207 RESID 53 (K): HA 4.006 4.006 4.091 -0.085 RESID 53 (K): C 177.515 177.515 177.009 0.506 RESID 53 (K): CA 58.901 58.901 57.893 1.008 RESID 53 (K): CB 31.852 31.852 31.986 -0.134 RESID 53 (K): H 8.288 8.288 8.540 -0.252 RESID 54 (S): N 115.138 115.138 112.413 2.725 RESID 54 (S): HA 4.451 4.451 4.483 -0.032 RESID 54 (S): C 173.965 173.965 174.989 -1.024 RESID 54 (S): CA 58.442 58.442 58.244 0.198 RESID 54 (S): CB 63.953 63.953 64.247 -0.294 RESID 54 (S): H 8.060 8.060 7.771 0.289 RESID 55 (G): N 108.958 108.958 110.508 -1.550 RESID 55 (G): C 173.128 173.128 173.522 -0.394 RESID 55 (G): CA 45.019 45.019 45.375 -0.356 RESID 55 (G): H 7.965 7.965 7.948 0.017 RESID 56 (N): N 119.113 119.113 118.958 0.155 RESID 56 (N): HA 4.671 4.671 4.696 -0.025 RESID 56 (N): C 175.110 175.110 174.555 0.555 RESID 56 (N): CA 51.917 51.917 51.761 0.156 RESID 56 (N): CB 39.826 39.826 40.276 -0.450 RESID 56 (N): H 8.140 8.140 8.487 -0.347 RESID 57 (W): N 123.338 123.338 123.838 -0.500 RESID 57 (W): HA 4.710 4.710 4.764 -0.054 RESID 57 (W): C 176.939 176.939 176.941 -0.002 RESID 57 (W): CA 57.354 57.354 57.181 0.173 RESID 57 (W): CB 30.127 30.127 29.815 0.312 RESID 57 (W): H 8.585 8.585 8.368 0.217 RESID 58 (T): N 119.326 119.326 120.061 -0.735 RESID 58 (T): HA 4.672 4.672 4.654 0.018 RESID 58 (T): C 172.866 172.866 173.167 -0.301 RESID 58 (T): CA 60.382 60.382 60.685 -0.303 RESID 58 (T): CB 71.617 71.617 71.798 -0.181 RESID 58 (T): H 9.531 9.531 9.012 0.519 RESID 59 (D): N 124.683 124.683 125.920 -1.237 RESID 59 (D): HA 4.471 4.471 4.475 -0.004 RESID 59 (D): C 175.085 175.085 175.158 -0.073 RESID 59 (D): CA 57.143 57.143 55.326 1.817 RESID 59 (D): CB 40.513 40.513 41.477 -0.964 RESID 59 (D): H 8.569 8.569 8.639 -0.070 RESID 60 (L): N 125.831 125.831 124.907 0.924 RESID 60 (L): HA 4.624 4.624 4.662 -0.038 RESID 60 (L): C 175.696 175.696 175.640 0.056 RESID 60 (L): CA 55.849 55.849 54.526 1.323 RESID 60 (L): CB 43.167 43.167 44.352 -1.185 RESID 60 (L): H 8.686 8.686 8.357 0.329 RESID 61 (G): N 103.452 103.452 105.078 -1.626 RESID 61 (G): C 171.024 171.024 172.120 -1.096 RESID 61 (G): CA 46.548 46.548 45.329 1.219 RESID 61 (G): H 7.371 7.371 7.606 -0.234 RESID 62 (D): N 123.647 123.647 120.253 3.394 RESID 62 (D): HA 5.339 5.339 5.360 -0.021 RESID 62 (D): C 173.343 173.343 173.770 -0.427 RESID 62 (D): CA 53.103 53.103 53.691 -0.588 RESID 62 (D): CB 44.155 44.155 45.693 -1.538 RESID 62 (D): H 8.531 8.531 7.956 0.575 RESID 63 (L): N 125.040 125.040 123.891 1.149 RESID 63 (L): HA 5.013 5.013 4.718 0.295 RESID 63 (L): C 174.579 174.579 175.228 -0.649 RESID 63 (L): CA 52.944 52.944 53.723 -0.779 RESID 63 (L): CB 44.403 44.403 44.661 -0.258 RESID 63 (L): H 9.674 9.674 9.022 0.652 RESID 64 (V): N 128.001 128.001 129.061 -1.060 RESID 64 (V): HA 4.429 4.429 4.165 0.264 RESID 64 (V): C 175.506 175.506 175.289 0.217 RESID 64 (V): CA 60.930 60.930 61.955 -1.025 RESID 64 (V): CB 32.657 32.657 30.204 2.453 RESID 64 (V): H 9.380 9.380 9.091 0.289 RESID 65 (V): N 130.035 130.035 129.353 0.682 RESID 65 (V): HA 3.971 3.971 3.927 0.044 RESID 65 (V): C 173.633 173.633 175.305 -1.672 RESID 65 (V): CA 61.631 61.631 61.659 -0.028 RESID 65 (V): CB 31.282 31.282 29.139 2.143 RESID 65 (V): H 8.912 8.912 8.509 0.403 RESID 66 (R): N 124.079 124.079 129.329 -5.250 RESID 66 (R): HA 5.049 5.049 4.338 0.711 RESID 66 (R): C 174.282 174.282 174.874 -0.592 RESID 66 (R): CA 54.517 54.517 55.909 -1.392 RESID 66 (R): CB 34.148 34.148 31.770 2.378 RESID 66 (R): H 8.679 8.679 8.399 0.280 RESID 67 (K): N 125.614 125.614 121.336 4.278 RESID 67 (K): HA 4.449 4.449 4.467 -0.018 RESID 67 (K): C 175.724 175.724 176.319 -0.595 RESID 67 (K): CA 55.211 55.211 54.998 0.213 RESID 67 (K): CB 31.952 31.952 32.172 -0.220 RESID 67 (K): H 8.728 8.728 8.469 0.259 RESID 68 (E): N 129.498 129.498 123.886 5.612 RESID 68 (E): HA 4.644 4.644 4.204 0.440 RESID 68 (E): C 175.458 175.458 178.053 -2.595 RESID 68 (E): CA 54.342 54.342 56.806 -2.464 RESID 68 (E): CB 31.929 31.929 30.299 1.630 RESID 68 (E): H 8.108 8.108 8.192 -0.084 RESID 69 (E): N 120.256 120.256 120.482 -0.226 RESID 69 (E): HA 3.861 3.861 4.178 -0.317 RESID 69 (E): C 177.059 177.059 176.819 0.240 RESID 69 (E): CA 59.739 59.739 58.632 1.107 RESID 69 (E): CB 29.169 29.169 29.719 -0.550 RESID 69 (E): H 8.739 8.739 8.785 -0.046 RESID 70 (N): N 113.475 113.475 115.600 -2.125 RESID 70 (N): HA 4.857 4.857 4.970 -0.113 RESID 70 (N): C 174.568 174.568 174.410 0.158 RESID 70 (N): CA 51.934 51.934 52.475 -0.541 RESID 70 (N): CB 39.441 39.441 38.434 1.007 RESID 70 (N): H 7.939 7.939 8.153 -0.214 RESID 71 (G): N 109.686 109.686 107.866 1.820 RESID 71 (G): C 173.129 173.129 172.610 0.519 RESID 71 (G): CA 44.846 44.846 44.578 0.268 RESID 71 (G): H 8.828 8.828 7.470 1.358 RESID 72 (I): N 121.127 121.127 122.746 -1.619 RESID 72 (I): HA 4.843 4.843 4.373 0.470 RESID 72 (I): C 173.362 173.362 173.885 -0.523 RESID 72 (I): CA 59.636 59.636 60.117 -0.481 RESID 72 (I): CB 43.589 43.589 41.444 2.145 RESID 72 (I): H 8.128 8.128 7.981 0.147 RESID 73 (D): N 126.315 126.315 124.727 1.588 RESID 73 (D): HA 5.167 5.167 5.193 -0.026 RESID 73 (D): C 174.750 174.750 175.327 -0.577 RESID 73 (D): CA 53.162 53.162 51.911 1.251 RESID 73 (D): CB 44.978 44.978 44.177 0.801 RESID 73 (D): H 8.772 8.772 8.161 0.611 RESID 74 (T): N 113.015 113.015 111.492 1.523 RESID 74 (T): HA 5.572 5.572 5.034 0.538 RESID 74 (T): C 173.614 173.614 173.507 0.107 RESID 74 (T): CA 58.733 58.733 60.004 -1.271 RESID 74 (T): CB 71.012 71.012 71.281 -0.269 RESID 74 (T): H 8.347 8.347 8.670 -0.323 RESID 75 (G): N 112.492 112.492 111.041 1.451 RESID 75 (G): C 170.952 170.952 172.163 -1.211 RESID 75 (G): CA 44.249 44.249 43.945 0.304 RESID 75 (G): H 9.259 9.259 8.616 0.643 RESID 76 (L): N 125.155 125.155 125.378 -0.223 RESID 76 (L): HA 4.938 4.938 4.554 0.384 RESID 76 (L): C 174.874 174.874 175.015 -0.141 RESID 76 (L): CA 53.275 53.275 54.658 -1.383 RESID 76 (L): CB 44.888 44.888 42.793 2.095 RESID 76 (L): H 8.686 8.686 8.383 0.303 RESID 77 (N): N 125.999 125.999 125.442 0.557 RESID 77 (N): HA 5.566 5.566 4.959 0.607 RESID 77 (N): C 174.084 174.084 173.928 0.156 RESID 77 (N): CA 51.687 51.687 52.134 -0.447 RESID 77 (N): CB 39.168 39.168 39.161 0.007 RESID 77 (N): H 9.044 9.044 8.669 0.375 RESID 78 (A): N 127.701 127.701 125.053 2.648 RESID 78 (A): HA 4.802 4.802 4.478 0.324 RESID 78 (A): C 177.648 177.648 178.387 -0.739 RESID 78 (A): CA 51.309 51.309 51.445 -0.136 RESID 78 (A): CB 20.880 20.880 20.078 0.802 RESID 78 (A): H 8.848 8.848 8.221 0.627 RESID 79 (G): N 114.006 114.006 107.617 6.389 RESID 79 (G): C 175.290 175.290 175.346 -0.056 RESID 79 (G): CA 47.274 47.274 47.435 -0.161 RESID 79 (G): H 9.187 9.187 9.118 0.069 RESID 80 (G): N 109.673 109.673 106.686 2.987 RESID 80 (G): C 173.590 173.590 173.582 0.008 RESID 80 (G): CA 45.304 45.304 44.718 0.586 RESID 80 (G): H 8.809 8.809 8.430 0.379 RESID 81 (H): N 121.025 121.025 119.127 1.898 RESID 81 (H): HA 4.713 4.713 4.765 -0.052 RESID 81 (H): C 173.845 173.845 173.172 0.673 RESID 81 (H): CA 55.512 55.512 55.915 -0.403 RESID 81 (H): CB 33.293 33.293 32.422 0.871 RESID 81 (H): H 7.960 7.960 7.645 0.315 RESID 82 (S): N 121.145 121.145 117.910 3.235 RESID 82 (S): HA 5.548 5.548 5.547 0.001 RESID 82 (S): C 173.236 173.236 172.386 0.850 RESID 82 (S): CA 56.764 56.764 57.488 -0.724 RESID 82 (S): CB 64.349 64.349 66.864 -2.515 RESID 82 (S): H 8.219 8.219 8.293 -0.074 RESID 83 (A): N 126.866 126.866 124.231 2.635 RESID 83 (A): HA 4.502 4.502 4.682 -0.180 RESID 83 (A): C 176.119 176.119 175.696 0.423 RESID 83 (A): CA 51.292 51.292 51.951 -0.659 RESID 83 (A): CB 22.519 22.519 21.744 0.775 RESID 83 (A): H 8.027 8.027 8.635 -0.608 RESID 84 (T): N 117.798 117.798 115.429 2.369 RESID 84 (T): HA 4.202 4.202 4.055 0.147 RESID 84 (T): C 172.498 172.498 174.041 -1.543 RESID 84 (T): CA 64.824 64.824 63.739 1.085 RESID 84 (T): CB 68.822 68.822 68.209 0.613 RESID 84 (T): H 8.273 8.273 8.314 -0.041 RESID 85 (F): N 131.757 131.757 125.482 6.275 RESID 85 (F): HA 4.807 4.807 4.630 0.177 RESID 85 (F): C 176.135 176.135 173.868 2.267 RESID 85 (F): CA 60.023 60.023 59.125 0.898 RESID 85 (F): CB 40.199 40.199 42.560 -2.361 RESID 85 (F): H 9.697 9.697 8.832 0.865 RESID 86 (F): N 111.641 111.641 111.553 0.088 RESID 86 (F): HA 5.132 5.132 4.776 0.356 RESID 86 (F): C 172.878 172.878 172.539 0.339 RESID 86 (F): CA 57.755 57.755 56.624 1.131 RESID 86 (F): CB 41.420 41.420 40.969 0.451 RESID 86 (F): H 7.519 7.519 7.726 -0.207 RESID 87 (S): N 115.945 115.945 113.797 2.148 RESID 87 (S): HA 5.531 5.531 5.371 0.160 RESID 87 (S): C 172.950 172.950 173.049 -0.099 RESID 87 (S): CA 57.232 57.232 57.531 -0.299 RESID 87 (S): CB 66.926 66.926 66.268 0.658 RESID 87 (S): H 9.398 9.398 9.123 0.275 RESID 88 (L): N 118.674 118.674 118.389 0.285 RESID 88 (L): HA 5.056 5.056 5.043 0.013 RESID 88 (L): C 175.519 175.519 175.806 -0.287 RESID 88 (L): CA 54.930 54.930 52.978 1.952 RESID 88 (L): CB 44.255 44.255 44.321 -0.066 RESID 88 (L): H 9.123 9.123 8.980 0.143 RESID 89 (E): N 121.094 121.094 118.695 2.399 RESID 89 (E): HA 4.434 4.434 4.586 -0.152 RESID 89 (E): C 177.285 177.285 177.810 -0.525 RESID 89 (E): CA 56.055 56.055 55.322 0.733 RESID 89 (E): CB 31.781 31.781 30.569 1.212 RESID 89 (E): H 8.915 8.915 8.668 0.247 RESID 90 (E): N 121.440 121.440 121.817 -0.377 RESID 90 (E): HA 3.971 3.971 3.968 0.003 RESID 90 (E): C 178.731 178.731 178.462 0.269 RESID 90 (E): CA 59.171 59.171 59.825 -0.654 RESID 90 (E): CB 29.604 29.604 29.702 -0.098 RESID 90 (E): H 8.447 8.447 8.572 -0.125 RESID 91 (E): N 115.741 115.741 118.226 -2.485 RESID 91 (E): HA 4.169 4.169 4.156 0.013 RESID 91 (E): C 176.817 176.817 176.756 0.061 RESID 91 (E): CA 58.878 58.878 58.147 0.731 RESID 91 (E): CB 29.299 29.299 29.257 0.042 RESID 91 (E): H 9.053 9.053 8.633 0.420 RESID 92 (V): N 117.758 117.758 115.929 1.829 RESID 92 (V): HA 4.324 4.324 4.267 0.057 RESID 92 (V): C 175.784 175.784 176.418 -0.634 RESID 92 (V): CA 61.604 61.604 62.008 -0.404 RESID 92 (V): CB 33.306 33.306 32.389 0.917 RESID 92 (V): H 7.785 7.785 7.961 -0.176 RESID 93 (V): N 121.965 121.965 122.947 -0.982 RESID 93 (V): HA 3.305 3.305 3.651 -0.346 RESID 93 (V): C 176.584 176.584 177.523 -0.939 RESID 93 (V): CA 67.814 67.814 67.449 0.365 RESID 93 (V): CB 31.254 31.254 31.014 0.240 RESID 93 (V): H 7.630 7.630 7.501 0.129 RESID 94 (N): N 116.840 116.840 116.216 0.624 RESID 94 (N): HA 4.395 4.395 4.443 -0.048 RESID 94 (N): C 178.056 178.056 177.087 0.969 RESID 94 (N): CA 56.808 56.808 55.885 0.923 RESID 94 (N): CB 37.422 37.422 37.639 -0.217 RESID 94 (N): H 8.662 8.662 9.060 -0.398 RESID 95 (N): N 119.903 119.903 119.937 -0.034 RESID 95 (N): HA 4.573 4.573 4.377 0.196 RESID 95 (N): C 176.018 176.018 177.174 -1.156 RESID 95 (N): CA 56.115 56.115 55.756 0.359 RESID 95 (N): CB 39.008 39.008 37.923 1.085 RESID 95 (N): H 8.364 8.364 7.587 0.777 RESID 96 (F): N 120.574 120.574 121.597 -1.023 RESID 96 (F): HA 3.436 3.436 4.429 -0.993 RESID 96 (F): C 175.391 175.391 177.482 -2.091 RESID 96 (F): CA 61.168 61.168 61.509 -0.341 RESID 96 (F): CB 39.263 39.263 39.429 -0.166 RESID 96 (F): H 8.781 8.781 8.757 0.024 RESID 97 (V): N 116.641 116.641 118.526 -1.885 RESID 97 (V): HA 3.078 3.078 3.437 -0.359 RESID 97 (V): C 177.328 177.328 178.178 -0.850 RESID 97 (V): CA 66.882 66.882 67.275 -0.393 RESID 97 (V): CB 31.674 31.674 30.943 0.731 RESID 97 (V): H 8.112 8.112 8.344 -0.232 RESID 98 (K): N 118.744 118.744 119.880 -1.136 RESID 98 (K): HA 3.829 3.829 4.147 -0.318 RESID 98 (K): C 178.458 178.458 178.959 -0.501 RESID 98 (K): CA 59.464 59.464 59.878 -0.414 RESID 98 (K): CB 32.862 32.862 32.670 0.192 RESID 98 (K): H 7.205 7.205 7.438 -0.233 RESID 99 (V): N 117.524 117.524 116.927 0.597 RESID 99 (V): HA 3.542 3.542 4.017 -0.475 RESID 99 (V): C 179.869 179.869 177.586 2.283 RESID 99 (V): CA 65.258 65.258 65.213 0.045 RESID 99 (V): CB 30.946 30.946 31.093 -0.147 RESID 99 (V): H 8.801 8.801 7.869 0.932 RESID 100 (M): N 118.084 118.084 117.632 0.452 RESID 100 (M): HA 4.363 4.363 4.331 0.032 RESID 100 (M): C 173.419 173.419 175.627 -2.208 RESID 100 (M): CA 54.871 54.871 57.006 -2.135 RESID 100 (M): CB 30.403 30.403 32.185 -1.782 RESID 100 (M): H 7.936 7.936 8.205 -0.269 RESID 101 (T): N 98.633 98.633 107.849 -9.216 RESID 101 (T): HA 4.481 4.481 4.474 0.007 RESID 101 (T): C 175.633 175.633 175.165 0.468 RESID 101 (T): CA 61.276 61.276 62.950 -1.674 RESID 101 (T): CB 71.116 71.116 70.923 0.193 RESID 101 (T): H 6.872 6.872 7.663 -0.791 RESID 102 (E): N 116.446 116.446 120.472 -4.026 RESID 102 (E): HA 4.511 4.511 4.507 0.004 RESID 102 (E): C 177.524 177.524 176.019 1.505 RESID 102 (E): CA 56.440 56.440 55.692 0.748 RESID 102 (E): CB 32.670 32.670 33.106 -0.436 RESID 102 (E): H 8.012 8.012 8.502 -0.490 RESID 103 (G): N 110.008 110.008 107.870 2.138 RESID 103 (G): C 172.048 172.048 174.086 -2.038 RESID 103 (G): CA 43.366 43.366 44.881 -1.515 RESID 103 (G): H 7.662 7.662 7.515 0.147 RESID 104 (G): N 108.338 108.338 107.554 0.784 RESID 104 (G): C 171.098 171.098 171.449 -0.351 RESID 104 (G): CA 44.777 44.777 44.925 -0.148 RESID 104 (G): H 7.945 7.945 7.828 0.117 RESID 105 (S): N 115.693 115.693 114.980 0.713 RESID 105 (S): HA 5.830 5.830 5.436 0.394 RESID 105 (S): C 173.498 173.498 173.127 0.371 RESID 105 (S): CA 56.368 56.368 57.280 -0.912 RESID 105 (S): CB 66.417 66.417 64.737 1.680 RESID 105 (S): H 8.380 8.380 7.795 0.585 RESID 106 (F): N 118.465 118.465 123.232 -4.767 RESID 106 (F): HA 4.910 4.910 4.810 0.100 RESID 106 (F): C 171.435 171.435 174.978 -3.543 RESID 106 (F): CA 55.978 55.978 56.598 -0.620 RESID 106 (F): CB 41.362 41.362 43.305 -1.943 RESID 106 (F): H 8.668 8.668 8.335 0.333 RESID 107 (K): N 120.523 120.523 122.634 -2.111 RESID 107 (K): HA 4.305 4.305 4.818 -0.513 RESID 107 (K): C 176.182 176.182 177.494 -1.312 RESID 107 (K): CA 55.728 55.728 56.350 -0.622 RESID 107 (K): CB 33.773 33.773 33.183 0.590 RESID 107 (K): H 8.170 8.170 8.603 -0.433 RESID 108 (T): N 114.065 114.065 114.397 -0.332 RESID 108 (T): HA 4.488 4.488 4.822 -0.334 RESID 108 (T): C 173.924 173.924 175.443 -1.519 RESID 108 (T): CA 60.806 60.806 59.838 0.968 RESID 108 (T): CB 70.606 70.606 72.412 -1.806 RESID 108 (T): H 7.717 7.717 8.759 -1.042 RESID 109 (S): N 117.669 117.669 116.535 1.134 RESID 109 (S): HA 4.538 4.538 4.333 0.205 RESID 109 (S): C 176.265 176.265 174.558 1.707 RESID 109 (S): CA 59.684 59.684 61.299 -1.615 RESID 109 (S): CB 62.627 62.627 63.823 -1.196 RESID 109 (S): H 9.025 9.025 8.538 0.487 RESID 110 (L): N 122.502 122.502 119.763 2.739 RESID 110 (L): HA 4.663 4.663 4.891 -0.228 RESID 110 (L): C 174.426 174.426 174.178 0.248 RESID 110 (L): CA 54.712 54.712 54.875 -0.163 RESID 110 (L): CB 46.991 46.991 47.048 -0.057 RESID 110 (L): H 7.206 7.206 8.065 -0.859 RESID 111 (Y): N 122.846 122.846 121.608 1.238 RESID 111 (Y): HA 4.512 4.512 4.923 -0.411 RESID 111 (Y): C 173.016 173.016 173.771 -0.755 RESID 111 (Y): CA 58.230 58.230 57.438 0.792 RESID 111 (Y): CB 41.621 41.621 40.942 0.679 RESID 111 (Y): H 8.464 8.464 8.183 0.281 RESID 112 (Y): N 124.215 124.215 126.388 -2.173 RESID 112 (Y): HA 4.479 4.479 4.533 -0.054 RESID 112 (Y): C 176.308 176.308 176.422 -0.114 RESID 112 (Y): CA 58.645 58.645 59.312 -0.667 RESID 112 (Y): CB 40.248 40.248 39.651 0.597 RESID 112 (Y): H 7.800 7.800 8.519 -0.719 RESID 113 (G): N 105.222 105.222 106.234 -1.012 RESID 113 (G): C 171.965 171.965 173.679 -1.714 RESID 113 (G): CA 45.855 45.855 44.509 1.346 RESID 113 (G): H 6.798 6.798 7.372 -0.574 RESID 114 (Y): N 121.683 121.683 122.632 -0.949 RESID 114 (Y): HA 4.847 4.847 4.502 0.345 RESID 114 (Y): C 175.281 175.281 176.305 -1.024 RESID 114 (Y): CA 55.035 55.035 59.474 -4.439 RESID 114 (Y): CB 40.789 40.789 39.785 1.004 RESID 114 (Y): H 8.778 8.778 8.689 0.089 RESID 115 (K): N 119.987 119.987 121.251 -1.264 RESID 115 (K): HA 3.708 3.708 3.867 -0.159 RESID 115 (K): C 175.405 175.405 176.333 -0.928 RESID 115 (K): CA 58.829 58.829 57.173 1.656 RESID 115 (K): CB 33.096 33.096 32.436 0.660 RESID 115 (K): H 5.401 5.401 7.462 -2.061 RESID 116 (E): N 117.051 117.051 113.490 3.561 RESID 116 (E): HA 4.346 4.346 3.939 0.407 RESID 116 (E): C 176.393 176.393 175.706 0.687 RESID 116 (E): CA 56.627 56.627 57.818 -1.191 RESID 116 (E): CB 29.883 29.883 28.255 1.628 RESID 116 (E): H 7.583 7.583 8.485 -0.902 RESID 117 (E): N 120.060 120.060 117.877 2.183 RESID 117 (E): C 178.366 178.366 176.935 1.431 RESID 117 (E): CA 57.015 57.015 55.301 1.714 RESID 117 (E): CB 32.376 32.376 30.454 1.922 RESID 117 (E): H 8.047 8.047 7.995 0.052 RESID 118 (Q): N 121.938 121.938 120.586 1.352 RESID 118 (Q): HA 3.957 3.957 4.322 -0.365 RESID 118 (Q): C 177.462 177.462 177.259 0.203 RESID 118 (Q): CA 59.145 59.145 58.238 0.907 RESID 118 (Q): CB 28.005 28.005 29.353 -1.348 RESID 118 (Q): H 8.911 8.911 8.908 0.003 RESID 119 (S): N 113.126 113.126 112.570 0.556 RESID 119 (S): HA 4.057 4.057 4.680 -0.623 RESID 119 (S): C 175.998 175.998 174.738 1.260 RESID 119 (S): CA 59.581 59.581 58.692 0.889 RESID 119 (S): CB 64.139 64.139 64.644 -0.505 RESID 119 (S): H 8.433 8.433 7.963 0.470 RESID 120 (V): N 123.203 123.203 123.307 -0.104 RESID 120 (V): HA 4.023 4.023 4.111 -0.088 RESID 120 (V): C 175.262 175.262 177.094 -1.832 RESID 120 (V): CA 65.339 65.339 64.037 1.302 RESID 120 (V): CB 32.011 32.011 31.393 0.618 RESID 120 (V): H 7.206 7.206 8.372 -1.166 RESID 121 (I): N 117.668 117.668 117.071 0.597 RESID 121 (I): HA 4.016 4.016 3.933 0.083 RESID 121 (I): C 177.206 177.206 176.857 0.349 RESID 121 (I): CA 63.076 63.076 63.605 -0.529 RESID 121 (I): CB 37.180 37.180 38.064 -0.884 RESID 121 (I): H 7.088 7.088 8.124 -1.036 RESID 122 (N): N 114.907 114.907 114.074 0.833 RESID 122 (N): HA 4.958 4.958 4.907 0.051 RESID 122 (N): C 176.159 176.159 175.137 1.022 RESID 122 (N): CA 54.155 54.155 52.898 1.256 RESID 122 (N): CB 41.071 41.071 41.721 -0.650 RESID 122 (N): H 8.628 8.628 7.753 0.875 RESID 123 (G): N 110.203 110.203 109.442 0.761 RESID 123 (G): C 173.332 173.332 172.909 0.423 RESID 123 (G): CA 44.598 44.598 44.187 0.411 RESID 123 (G): H 8.201 8.201 8.001 0.200 RESID 124 (I): N 117.657 117.657 121.673 -4.016 RESID 124 (I): HA 4.391 4.391 4.281 0.110 RESID 124 (I): C 175.895 175.895 175.117 0.778 RESID 124 (I): CA 59.987 59.987 60.058 -0.071 RESID 124 (I): CB 41.246 41.246 39.031 2.215 RESID 124 (I): H 8.697 8.697 7.757 0.940 RESID 125 (Q): N 125.464 125.464 127.122 -1.658 RESID 125 (Q): HA 4.716 4.716 4.425 0.291 RESID 125 (Q): C 176.524 176.524 176.350 0.174 RESID 125 (Q): CA 55.350 55.350 56.514 -1.164 RESID 125 (Q): CB 30.532 30.532 29.284 1.248 RESID 125 (Q): H 8.692 8.692 8.610 0.082 RESID 126 (N): N 116.781 116.781 115.161 1.620 RESID 126 (N): HA 4.782 4.782 4.400 0.382 RESID 126 (N): C 174.174 174.174 174.634 -0.460 RESID 126 (N): CA 54.159 54.159 54.464 -0.305 RESID 126 (N): CB 37.012 37.012 37.168 -0.156 RESID 126 (N): H 7.926 7.926 8.556 -0.630 RESID 127 (K): N 118.761 118.761 121.145 -2.384 RESID 127 (K): HA 4.025 4.025 4.185 -0.160 RESID 127 (K): C 176.391 176.391 175.760 0.631 RESID 127 (K): CA 56.058 56.058 56.389 -0.331 RESID 127 (K): CB 33.075 33.075 33.342 -0.267 RESID 127 (K): H 7.157 7.157 7.553 -0.396 RESID 128 (E): N 132.000 132.000 126.409 5.591 RESID 128 (E): HA 4.391 4.391 4.277 0.114 RESID 128 (E): C 174.446 174.446 175.430 -0.984 RESID 128 (E): CA 56.031 56.031 56.147 -0.116 RESID 128 (E): CB 30.573 30.573 30.084 0.489 RESID 128 (E): H 8.981 8.981 8.648 0.333 RESID 129 (I): N 129.425 129.425 128.184 1.241 RESID 129 (I): HA 4.120 4.120 4.244 -0.124 RESID 129 (I): C 173.679 173.679 174.657 -0.978 RESID 129 (I): CA 58.593 58.593 58.823 -0.230 RESID 129 (I): CB 36.372 36.372 38.634 -2.262 RESID 129 (I): H 8.605 8.605 8.068 0.537 RESID 130 (I): N 126.991 126.991 128.980 -1.989 RESID 130 (I): HA 4.685 4.685 4.487 0.198 RESID 130 (I): C 176.952 176.952 176.042 0.910 RESID 130 (I): CA 59.918 59.918 60.141 -0.223 RESID 130 (I): CB 39.603 39.603 38.373 1.230 RESID 130 (I): H 8.333 8.333 8.867 -0.534 RESID 131 (T): N 118.698 118.698 120.145 -1.447 RESID 131 (T): HA 5.903 5.903 5.364 0.539 RESID 131 (T): C 174.733 174.733 174.851 -0.118 RESID 131 (T): CA 58.391 58.391 60.331 -1.940 RESID 131 (T): CB 71.169 71.169 70.234 0.935 RESID 131 (T): H 9.556 9.556 8.800 0.756 RESID 132 (K): N 119.340 119.340 120.164 -0.824 RESID 132 (K): HA 4.711 4.711 4.708 0.003 RESID 132 (K): C 174.454 174.454 174.412 0.042 RESID 132 (K): CA 54.841 54.841 55.204 -0.363 RESID 132 (K): CB 36.059 36.059 35.600 0.459 RESID 132 (K): H 8.986 8.986 8.690 0.296 RESID 133 (I): N 122.404 122.404 123.787 -1.383 RESID 133 (I): HA 5.053 5.053 4.739 0.314 RESID 133 (I): C 176.527 176.527 176.392 0.135 RESID 133 (I): CA 61.252 61.252 61.516 -0.264 RESID 133 (I): CB 38.328 38.328 38.438 -0.110 RESID 133 (I): H 8.560 8.560 8.716 -0.156 RESID 134 (E): N 128.438 128.438 127.917 0.521 RESID 134 (E): HA 4.727 4.727 4.649 0.078 RESID 134 (E): C 174.467 174.467 174.818 -0.351 RESID 134 (E): CA 54.922 54.922 54.868 0.054 RESID 134 (E): CB 34.668 34.668 34.168 0.500 RESID 134 (E): H 9.412 9.412 8.721 0.691 RESID 135 (K): N 123.027 123.027 122.391 0.636 RESID 135 (K): HA 4.957 4.957 4.921 0.036 RESID 135 (K): C 176.433 176.433 176.389 0.044 RESID 135 (K): CA 55.789 55.789 56.994 -1.205 RESID 135 (K): CB 33.535 33.535 33.623 -0.088 RESID 135 (K): H 8.790 8.790 8.612 0.178 RESID 136 (I): N 125.979 125.979 119.877 6.102 RESID 136 (I): HA 4.059 4.059 4.310 -0.251 RESID 136 (I): C 175.979 175.979 176.336 -0.357 RESID 136 (I): CA 61.403 61.403 62.084 -0.680 RESID 136 (I): CB 39.308 39.308 39.254 0.054 RESID 136 (I): H 9.023 9.023 8.167 0.856 RESID 137 (D): N 128.442 128.442 118.928 9.514 RESID 137 (D): HA 4.285 4.285 4.879 -0.594 RESID 137 (D): C 176.425 176.425 176.861 -0.436 RESID 137 (D): CA 55.459 55.459 54.061 1.398 RESID 137 (D): CB 39.833 39.833 42.201 -2.368 RESID 137 (D): H 9.394 9.394 8.356 1.038 RESID 138 (G): N 102.670 102.670 107.617 -4.947 RESID 138 (G): C 173.883 173.883 174.411 -0.528 RESID 138 (G): CA 45.635 45.635 44.824 0.811 RESID 138 (G): H 8.532 8.532 8.097 0.435 RESID 139 (T): N 118.157 118.157 119.181 -1.024 RESID 139 (T): HA 4.536 4.536 4.656 -0.120 RESID 139 (T): C 172.950 172.950 174.060 -1.110 RESID 139 (T): CA 61.600 61.600 62.169 -0.569 RESID 139 (T): CB 71.414 71.414 69.821 1.593 RESID 139 (T): H 7.813 7.813 7.956 -0.143 RESID 140 (E): N 123.684 123.684 126.393 -2.709 RESID 140 (E): HA 4.419 4.419 4.289 0.130 RESID 140 (E): C 175.667 175.667 175.335 0.332 RESID 140 (E): CA 57.859 57.859 56.937 0.923 RESID 140 (E): CB 31.315 31.315 29.918 1.397 RESID 140 (E): H 8.806 8.806 8.484 0.322 RESID 141 (Y): N 123.889 123.889 123.012 0.877 RESID 141 (Y): HA 4.773 4.773 5.350 -0.577 RESID 141 (Y): C 174.941 174.941 175.545 -0.604 RESID 141 (Y): CA 57.473 57.473 57.170 0.303 RESID 141 (Y): CB 41.317 41.317 42.259 -0.942 RESID 141 (Y): H 9.458 9.458 8.950 0.508 RESID 142 (I): N 122.580 122.580 120.837 1.743 RESID 142 (I): HA 4.879 4.879 5.122 -0.243 RESID 142 (I): C 175.246 175.246 174.355 0.891 RESID 142 (I): CA 57.969 57.969 58.926 -0.957 RESID 142 (I): CB 37.954 37.954 42.370 -4.416 RESID 142 (I): H 9.181 9.181 9.007 0.174 RESID 143 (T): N 118.894 118.894 120.553 -1.659 RESID 143 (T): HA 5.959 5.959 5.032 0.927 RESID 143 (T): C 174.140 174.140 173.226 0.914 RESID 143 (T): CA 58.448 58.448 59.243 -0.795 RESID 143 (T): CB 71.840 71.840 71.884 -0.044 RESID 143 (T): H 9.312 9.312 9.024 0.288 RESID 144 (F): N 113.633 113.633 117.029 -3.396 RESID 144 (F): HA 5.289 5.289 5.353 -0.064 RESID 144 (F): C 173.728 173.728 174.740 -1.012 RESID 144 (F): CA 56.725 56.725 55.911 0.814 RESID 144 (F): CB 41.335 41.335 41.672 -0.337 RESID 144 (F): H 8.548 8.548 7.504 1.044 RESID 145 (S): N 114.684 114.684 118.710 -4.026 RESID 145 (S): HA 5.515 5.515 4.571 0.945 RESID 145 (S): C 174.934 174.934 174.388 0.546 RESID 145 (S): CA 57.356 57.356 59.237 -1.881 RESID 145 (S): CB 65.118 65.118 63.149 1.969 RESID 145 (S): H 8.425 8.425 8.349 0.076 RESID 146 (G): N 111.303 111.303 112.908 -1.605 RESID 146 (G): C 173.182 173.182 172.998 0.184 RESID 146 (G): CA 43.956 43.956 43.695 0.261 RESID 146 (G): H 9.069 9.069 8.008 1.061 RESID 147 (D): N 127.236 127.236 118.226 9.010 RESID 147 (D): HA 4.932 4.932 4.431 0.501 RESID 147 (D): C 175.280 175.280 176.013 -0.733 RESID 147 (D): CA 52.141 52.141 54.153 -2.012 RESID 147 (D): CB 45.216 45.216 41.249 3.967 RESID 147 (D): H 10.227 10.227 8.399 1.828 RESID 148 (K): N 118.854 118.854 119.572 -0.718 RESID 148 (K): HA 4.443 4.443 4.839 -0.396 RESID 148 (K): C 176.246 176.246 176.960 -0.714 RESID 148 (K): CA 56.733 56.733 56.213 0.520 RESID 148 (K): CB 33.737 33.737 33.069 0.668 RESID 148 (K): H 8.313 8.313 8.555 -0.242 RESID 149 (I): N 122.932 122.932 120.705 2.227 RESID 149 (I): HA 4.291 4.291 4.361 -0.070 RESID 149 (I): C 177.632 177.632 175.219 2.413 RESID 149 (I): CA 59.410 59.410 59.139 0.271 RESID 149 (I): CB 37.690 37.690 39.186 -1.496 RESID 149 (I): H 8.252 8.252 7.858 0.394 RESID 150 (K): N 128.757 128.757 121.867 6.890 RESID 150 (K): HA 3.986 3.986 4.184 -0.198 RESID 150 (K): C 176.862 176.862 177.925 -1.063 RESID 150 (K): CA 58.351 58.351 58.027 0.324 RESID 150 (K): CB 32.996 32.996 32.977 0.019 RESID 150 (K): H 8.880 8.880 8.778 0.102 RESID 151 (N): N 117.661 117.661 117.149 0.512 RESID 151 (N): HA 4.463 4.463 4.573 -0.110 RESID 151 (N): C 174.654 174.654 175.521 -0.867 RESID 151 (N): CA 54.591 54.591 54.989 -0.398 RESID 151 (N): CB 37.578 37.578 38.112 -0.534 RESID 151 (N): H 9.036 9.036 8.598 0.438 RESID 152 (S): N 112.891 112.891 110.993 1.898 RESID 152 (S): HA 4.697 4.697 4.545 0.152 RESID 152 (S): C 175.168 175.168 174.822 0.346 RESID 152 (S): CA 57.309 57.309 57.977 -0.668 RESID 152 (S): CB 64.910 64.910 64.414 0.496 RESID 152 (S): H 7.879 7.879 7.948 -0.069 RESID 153 (G): N 112.014 112.014 110.174 1.840 RESID 153 (G): C 174.526 174.526 173.843 0.683 RESID 153 (G): CA 46.764 46.764 45.384 1.380 RESID 153 (G): H 8.666 8.666 7.581 1.085 RESID 154 (D): N 120.149 120.149 122.877 -2.728 RESID 154 (D): HA 4.523 4.523 4.885 -0.362 RESID 154 (D): C 175.522 175.522 175.683 -0.161 RESID 154 (D): CA 54.241 54.241 53.577 0.664 RESID 154 (D): CB 40.872 40.872 41.912 -1.040 RESID 154 (D): H 8.466 8.466 8.500 -0.034 RESID 155 (K): N 120.808 120.808 120.155 0.653 RESID 155 (K): HA 4.328 4.328 4.561 -0.233 RESID 155 (K): C 175.608 175.608 175.126 0.482 RESID 155 (K): CA 56.149 56.149 54.614 1.535 RESID 155 (K): CB 33.722 33.722 33.715 0.007 RESID 155 (K): H 7.734 7.734 8.119 -0.385 RESID 156 (V): N 116.562 116.562 115.095 1.467 RESID 156 (V): HA 4.750 4.750 4.657 0.093 RESID 156 (V): C 175.889 175.889 176.012 -0.123 RESID 156 (V): CA 59.173 59.173 59.223 -0.050 RESID 156 (V): CB 34.912 34.912 32.740 2.171 RESID 156 (V): H 7.950 7.950 8.284 -0.334 RESID 157 (A): N 125.977 125.977 127.881 -1.904 RESID 157 (A): HA 4.167 4.167 4.187 -0.020 RESID 157 (A): C 176.522 176.522 176.559 -0.037 RESID 157 (A): CA 52.288 52.288 52.029 0.259 RESID 157 (A): CB 20.406 20.406 18.687 1.719 RESID 157 (A): H 7.906 7.906 8.896 -0.990 RESID 158 (E): N 120.197 120.197 124.720 -4.523 RESID 158 (E): HA 4.903 4.903 5.109 -0.206 RESID 158 (E): C 173.637 173.637 175.584 -1.947 RESID 158 (E): CA 56.047 56.047 54.898 1.149 RESID 158 (E): CB 35.003 35.003 32.792 2.211 RESID 158 (E): H 7.937 7.937 7.785 0.152 RESID 159 (Y): N 118.334 118.334 120.988 -2.654 RESID 159 (Y): HA 5.565 5.565 5.297 0.268 RESID 159 (Y): C 174.450 174.450 173.960 0.490 RESID 159 (Y): CA 57.720 57.720 56.763 0.957 RESID 159 (Y): CB 43.959 43.959 43.554 0.405 RESID 159 (Y): H 8.459 8.459 7.776 0.683 RESID 160 (A): N 118.556 118.556 120.739 -2.183 RESID 160 (A): HA 5.504 5.504 5.247 0.257 RESID 160 (A): C 176.345 176.345 175.236 1.109 RESID 160 (A): CA 50.694 50.694 50.613 0.081 RESID 160 (A): CB 22.957 22.957 22.007 0.950 RESID 160 (A): H 8.280 8.280 8.944 -0.664 RESID 161 (I): N 120.632 120.632 122.492 -1.860 RESID 161 (I): HA 4.499 4.499 4.644 -0.145 RESID 161 (I): C 174.583 174.583 175.525 -0.942 RESID 161 (I): CA 60.379 60.379 59.749 0.630 RESID 161 (I): CB 43.741 43.741 42.687 1.054 RESID 161 (I): H 9.219 9.219 9.031 0.188 RESID 162 (S): N 124.538 124.538 122.178 2.360 RESID 162 (S): HA 3.306 3.306 3.767 -0.461 RESID 162 (S): C 175.098 175.098 175.656 -0.558 RESID 162 (S): CA 59.065 59.065 58.497 0.568 RESID 162 (S): CB 62.811 62.811 62.407 0.404 RESID 162 (S): H 9.562 9.562 8.952 0.610 RESID 163 (L): N 130.239 130.239 128.334 1.905 RESID 163 (L): HA 4.091 4.091 4.012 0.079 RESID 163 (L): C 178.459 178.459 177.944 0.515 RESID 163 (L): CA 57.766 57.766 57.849 -0.083 RESID 163 (L): CB 42.654 42.654 42.033 0.621 RESID 163 (L): H 8.248 8.248 8.072 0.176 RESID 164 (E): N 118.517 118.517 117.061 1.456 RESID 164 (E): HA 3.839 3.839 3.963 -0.124 RESID 164 (E): C 179.254 179.254 178.627 0.627 RESID 164 (E): CA 59.285 59.285 59.209 0.076 RESID 164 (E): CB 29.291 29.291 29.373 -0.082 RESID 164 (E): H 8.652 8.652 7.758 0.894 RESID 165 (E): N 117.450 117.450 119.071 -1.621 RESID 165 (E): HA 3.904 3.904 4.176 -0.272 RESID 165 (E): C 179.324 179.324 178.672 0.652 RESID 165 (E): CA 59.294 59.294 57.720 1.574 RESID 165 (E): CB 30.232 30.232 29.921 0.311 RESID 165 (E): H 7.339 7.339 7.721 -0.382 RESID 166 (L): N 120.525 120.525 120.904 -0.379 RESID 166 (L): HA 3.781 3.781 4.050 -0.269 RESID 166 (L): C 178.581 178.581 178.975 -0.394 RESID 166 (L): CA 58.558 58.558 58.083 0.475 RESID 166 (L): CB 41.547 41.547 41.942 -0.395 RESID 166 (L): H 7.582 7.582 8.155 -0.573 RESID 167 (K): N 118.242 118.242 118.122 0.120 RESID 167 (K): HA 3.701 3.701 3.833 -0.132 RESID 167 (K): C 178.673 178.673 178.578 0.095 RESID 167 (K): CA 60.131 60.131 59.686 0.445 RESID 167 (K): CB 32.475 32.475 32.144 0.331 RESID 167 (K): H 8.759 8.759 7.965 0.794 RESID 168 (K): N 115.185 115.185 116.376 -1.191 RESID 168 (K): HA 3.900 3.900 4.095 -0.195 RESID 168 (K): C 176.750 176.750 177.628 -0.878 RESID 168 (K): CA 58.332 58.332 58.120 0.212 RESID 168 (K): CB 32.509 32.509 32.239 0.270 RESID 168 (K): H 7.492 7.492 7.855 -0.363 RESID 169 (N): N 113.491 113.491 115.456 -1.965 RESID 169 (N): HA 4.272 4.272 4.547 -0.275 RESID 169 (N): C 174.680 174.680 175.200 -0.520 RESID 169 (N): CA 54.678 54.678 53.091 1.587 RESID 169 (N): CB 40.335 40.335 39.767 0.568 RESID 169 (N): H 6.740 6.740 7.702 -0.963 RESID 170 (L): N 119.584 119.584 120.922 -1.338 RESID 170 (L): HA 4.107 4.107 4.327 -0.220 RESID 170 (L): C 173.992 173.992 176.468 -2.476 RESID 170 (L): CA 54.219 54.219 55.568 -1.349 RESID 170 (L): CB 41.488 41.488 42.584 -1.096 RESID 170 (L): H 7.686 7.686 7.345 0.341 N HA C CA CB H RESID 23 (H): 0.836 -1.248 0.742 2.035 -1.509 -0.554 RESID 24 (T): 0.225 -0.372 0.899 0.048 -0.845 -0.484 RESID 25 (S): -0.255 -0.719 1.473 1.003 -1.757 -0.388 RESID 26 (Y): 2.740 -0.680 1.907 0.911 -1.459 -0.239 RESID 27 (D): -0.080 -0.281 1.312 0.795 -2.213 -0.547 RESID 28 (E): 0.685 -0.564 1.824 1.144 -0.943 -0.246 RESID 29 (Q): -2.765 -0.217 0.856 1.156 -1.711 -0.104 RESID 30 (S): -0.117 -0.025 -0.275 -0.171 0.287 -0.393 RESID 31 (S): 0.662 -0.010 -1.477 0.101 -0.531 0.785 RESID 32 (G): 0.867 ----- -1.494 -1.614 ----- -0.676 RESID 33 (E): 1.796 -0.018 0.010 -0.983 1.224 -0.139 RESID 34 (S): -0.621 -0.026 0.201 -1.050 -0.303 0.474 RESID 35 (K): 1.310 -0.066 -0.268 0.232 -0.278 0.021 RESID 36 (V): -1.976 -0.306 1.085 1.259 -1.454 -0.376 RESID 37 (K): 2.318 -0.354 0.400 1.932 -1.380 0.122 RESID 38 (K): 3.971 -0.008 0.502 -1.123 1.212 -0.122 RESID 39 (I): -0.173 0.015 -0.350 0.823 -0.843 -0.126 RESID 40 (E): 3.687 0.299 0.240 -1.499 1.789 0.978 RESID 41 (F): 0.440 0.105 -3.191 1.065 0.300 0.554 RESID 42 (S): -0.843 0.170 -0.118 -1.558 1.071 0.329 RESID 43 (K): 2.381 0.884 -1.193 0.087 0.896 0.631 RESID 44 (F): 4.080 0.020 -1.630 0.268 -0.730 -0.058 RESID 45 (T): -0.516 0.190 0.279 -0.603 -0.783 0.218 RESID 46 (V): 0.368 0.166 -0.382 0.033 0.469 0.577 RESID 47 (K): 0.984 0.595 0.224 -1.524 -0.597 0.114 RESID 48 (I): -0.354 0.450 -0.133 -1.255 1.225 0.815 RESID 49 (K): 0.368 -0.033 0.650 1.097 1.026 0.275 RESID 50 (N): -1.152 0.477 -0.431 -0.598 0.229 -0.018 RESID 51 (K): -0.824 0.033 0.664 -0.661 0.861 -0.834 RESID 52 (D): -1.717 -0.008 0.045 -1.047 -0.057 0.206 RESID 53 (K): 0.207 -0.085 0.506 1.008 -0.134 -0.252 RESID 54 (S): 2.725 -0.032 -1.024 0.198 -0.294 0.289 RESID 55 (G): -1.550 ----- -0.394 -0.356 ----- 0.017 RESID 56 (N): 0.155 -0.025 0.555 0.156 -0.450 -0.347 RESID 57 (W): -0.500 -0.054 -0.002 0.173 0.312 0.217 RESID 58 (T): -0.735 0.018 -0.301 -0.303 -0.181 0.519 RESID 59 (D): -1.237 -0.004 -0.073 1.817 -0.964 -0.070 RESID 60 (L): 0.924 -0.038 0.056 1.323 -1.185 0.329 RESID 61 (G): -1.626 ----- -1.096 1.219 ----- -0.234 RESID 62 (D): 3.394 -0.021 -0.427 -0.588 -1.538 0.575 RESID 63 (L): 1.149 0.295 -0.649 -0.779 -0.258 0.652 RESID 64 (V): -1.060 0.264 0.217 -1.025 2.453 0.289 RESID 65 (V): 0.682 0.044 -1.672 -0.028 2.143 0.403 RESID 66 (R): -5.250 0.711 -0.592 -1.392 2.378 0.280 RESID 67 (K): 4.278 -0.018 -0.595 0.213 -0.220 0.259 RESID 68 (E): 5.612 0.440 -2.595 -2.464 1.630 -0.084 RESID 69 (E): -0.226 -0.317 0.240 1.107 -0.550 -0.046 RESID 70 (N): -2.125 -0.113 0.158 -0.541 1.007 -0.214 RESID 71 (G): 1.820 ----- 0.519 0.268 ----- 1.358 RESID 72 (I): -1.619 0.470 -0.523 -0.481 2.145 0.147 RESID 73 (D): 1.588 -0.026 -0.577 1.251 0.801 0.611 RESID 74 (T): 1.523 0.538 0.107 -1.271 -0.269 -0.323 RESID 75 (G): 1.451 ----- -1.211 0.304 ----- 0.643 RESID 76 (L): -0.223 0.384 -0.141 -1.383 2.095 0.303 RESID 77 (N): 0.557 0.607 0.156 -0.447 0.007 0.375 RESID 78 (A): 2.648 0.324 -0.739 -0.136 0.802 0.627 RESID 79 (G): 6.389 ----- -0.056 -0.161 ----- 0.069 RESID 80 (G): 2.987 ----- 0.008 0.586 ----- 0.379 RESID 81 (H): 1.898 -0.052 0.673 -0.403 0.871 0.315 RESID 82 (S): 3.235 0.001 0.850 -0.724 -2.515 -0.074 RESID 83 (A): 2.635 -0.180 0.423 -0.659 0.775 -0.608 RESID 84 (T): 2.369 0.147 -1.543 1.085 0.613 -0.041 RESID 85 (F): 6.275 0.177 2.267 0.898 -2.361 0.865 RESID 86 (F): 0.088 0.356 0.339 1.131 0.451 -0.207 RESID 87 (S): 2.148 0.160 -0.099 -0.299 0.658 0.275 RESID 88 (L): 0.285 0.013 -0.287 1.952 -0.066 0.143 RESID 89 (E): 2.399 -0.152 -0.525 0.733 1.212 0.247 RESID 90 (E): -0.377 0.003 0.269 -0.654 -0.098 -0.125 RESID 91 (E): -2.485 0.013 0.061 0.731 0.042 0.420 RESID 92 (V): 1.829 0.057 -0.634 -0.404 0.917 -0.176 RESID 93 (V): -0.982 -0.346 -0.939 0.365 0.240 0.129 RESID 94 (N): 0.624 -0.048 0.969 0.923 -0.217 -0.398 RESID 95 (N): -0.034 0.196 -1.156 0.359 1.085 0.777 RESID 96 (F): -1.023 -0.993 -2.091 -0.341 -0.166 0.024 RESID 97 (V): -1.885 -0.359 -0.850 -0.393 0.731 -0.232 RESID 98 (K): -1.136 -0.318 -0.501 -0.414 0.192 -0.233 RESID 99 (V): 0.597 -0.475 2.283 0.045 -0.147 0.932 RESID 100 (M): 0.452 0.032 -2.208 -2.135 -1.782 -0.269 RESID 101 (T): -9.216 0.007 0.468 -1.674 0.193 -0.791 RESID 102 (E): -4.026 0.004 1.505 0.748 -0.436 -0.490 RESID 103 (G): 2.138 ----- -2.038 -1.515 ----- 0.147 RESID 104 (G): 0.784 ----- -0.351 -0.148 ----- 0.117 RESID 105 (S): 0.713 0.394 0.371 -0.912 1.680 0.585 RESID 106 (F): -4.767 0.100 -3.543 -0.620 -1.943 0.333 RESID 107 (K): -2.111 -0.513 -1.312 -0.622 0.590 -0.433 RESID 108 (T): -0.332 -0.334 -1.519 0.968 -1.806 -1.042 RESID 109 (S): 1.134 0.205 1.707 -1.615 -1.196 0.487 RESID 110 (L): 2.739 -0.228 0.248 -0.163 -0.057 -0.859 RESID 111 (Y): 1.238 -0.411 -0.755 0.792 0.679 0.281 RESID 112 (Y): -2.173 -0.054 -0.114 -0.667 0.597 -0.719 RESID 113 (G): -1.012 ----- -1.714 1.346 ----- -0.574 RESID 114 (Y): -0.949 0.345 -1.024 -4.439 1.004 0.089 RESID 115 (K): -1.264 -0.159 -0.928 1.656 0.660 -2.061 RESID 116 (E): 3.561 0.407 0.687 -1.191 1.628 -0.902 RESID 117 (E): 2.183 ----- 1.431 1.714 1.922 0.052 RESID 118 (Q): 1.352 -0.365 0.203 0.907 -1.348 0.003 RESID 119 (S): 0.556 -0.623 1.260 0.889 -0.505 0.470 RESID 120 (V): -0.104 -0.088 -1.832 1.302 0.618 -1.166 RESID 121 (I): 0.597 0.083 0.349 -0.529 -0.884 -1.036 RESID 122 (N): 0.833 0.051 1.022 1.256 -0.650 0.875 RESID 123 (G): 0.761 ----- 0.423 0.411 ----- 0.200 RESID 124 (I): -4.016 0.110 0.778 -0.071 2.215 0.940 RESID 125 (Q): -1.658 0.291 0.174 -1.164 1.248 0.082 RESID 126 (N): 1.620 0.382 -0.460 -0.305 -0.156 -0.630 RESID 127 (K): -2.384 -0.160 0.631 -0.331 -0.267 -0.396 RESID 128 (E): 5.591 0.114 -0.984 -0.116 0.489 0.333 RESID 129 (I): 1.241 -0.124 -0.978 -0.230 -2.262 0.537 RESID 130 (I): -1.989 0.198 0.910 -0.223 1.230 -0.534 RESID 131 (T): -1.447 0.539 -0.118 -1.940 0.935 0.756 RESID 132 (K): -0.824 0.003 0.042 -0.363 0.459 0.296 RESID 133 (I): -1.383 0.314 0.135 -0.264 -0.110 -0.156 RESID 134 (E): 0.521 0.078 -0.351 0.054 0.500 0.691 RESID 135 (K): 0.636 0.036 0.044 -1.205 -0.088 0.178 RESID 136 (I): 6.102 -0.251 -0.357 -0.680 0.054 0.856 RESID 137 (D): 9.514 -0.594 -0.436 1.398 -2.368 1.038 RESID 138 (G): -4.947 ----- -0.528 0.811 ----- 0.435 RESID 139 (T): -1.024 -0.120 -1.110 -0.569 1.593 -0.143 RESID 140 (E): -2.709 0.130 0.332 0.923 1.397 0.322 RESID 141 (Y): 0.877 -0.577 -0.604 0.303 -0.942 0.508 RESID 142 (I): 1.743 -0.243 0.891 -0.957 -4.416 0.174 RESID 143 (T): -1.659 0.927 0.914 -0.795 -0.044 0.288 RESID 144 (F): -3.396 -0.064 -1.012 0.814 -0.337 1.044 RESID 145 (S): -4.026 0.945 0.546 -1.881 1.969 0.076 RESID 146 (G): -1.605 ----- 0.184 0.261 ----- 1.061 RESID 147 (D): 9.010 0.501 -0.733 -2.012 3.967 1.828 RESID 148 (K): -0.718 -0.396 -0.714 0.520 0.668 -0.242 RESID 149 (I): 2.227 -0.070 2.413 0.271 -1.496 0.394 RESID 150 (K): 6.890 -0.198 -1.063 0.324 0.019 0.102 RESID 151 (N): 0.512 -0.110 -0.867 -0.398 -0.534 0.438 RESID 152 (S): 1.898 0.152 0.346 -0.668 0.496 -0.069 RESID 153 (G): 1.840 ----- 0.683 1.380 ----- 1.085 RESID 154 (D): -2.728 -0.362 -0.161 0.664 -1.040 -0.034 RESID 155 (K): 0.653 -0.233 0.482 1.535 0.007 -0.385 RESID 156 (V): 1.467 0.093 -0.123 -0.050 2.171 -0.334 RESID 157 (A): -1.904 -0.020 -0.037 0.259 1.719 -0.990 RESID 158 (E): -4.523 -0.206 -1.947 1.149 2.211 0.152 RESID 159 (Y): -2.654 0.268 0.490 0.957 0.405 0.683 RESID 160 (A): -2.183 0.257 1.109 0.081 0.950 -0.664 RESID 161 (I): -1.860 -0.145 -0.942 0.630 1.054 0.188 RESID 162 (S): 2.360 -0.461 -0.558 0.568 0.404 0.610 RESID 163 (L): 1.905 0.079 0.515 -0.083 0.621 0.176 RESID 164 (E): 1.456 -0.124 0.627 0.076 -0.082 0.894 RESID 165 (E): -1.621 -0.272 0.652 1.574 0.311 -0.382 RESID 166 (L): -0.379 -0.269 -0.394 0.475 -0.395 -0.573 RESID 167 (K): 0.120 -0.132 0.095 0.445 0.331 0.794 RESID 168 (K): -1.191 -0.195 -0.878 0.212 0.270 -0.363 RESID 169 (N): -1.965 -0.275 -0.520 1.587 0.568 -0.963 RESID 170 (L): -1.338 -0.220 -2.476 -1.349 -1.096 0.341 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 149 Average Difference: -0.344 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 162 Average Difference: -0.016 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 149 Average Difference: 0.137 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 149 Average Difference: 0.003 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 135 Average Difference: -0.127 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 149 Average Difference: -0.090 +/- 0.557 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 120.210 1.448 RESID 22 (I): HA 4.102 4.102 4.454 -0.352 RESID 22 (I): C 175.789 175.789 175.835 -0.046 RESID 22 (I): CA 61.047 61.047 61.289 -0.242 RESID 22 (I): CB 38.686 38.686 39.132 -0.445 RESID 22 (I): H 8.103 8.103 8.275 -0.172 RESID 23 (H): N 122.480 122.480 121.183 1.297 RESID 23 (H): HA 3.938 3.938 4.780 -0.842 RESID 23 (H): C 174.955 174.955 174.535 0.420 RESID 23 (H): CA 57.516 57.516 55.141 2.375 RESID 23 (H): CB 30.708 30.708 29.500 1.208 RESID 23 (H): H 8.341 8.341 7.807 0.534 RESID 24 (T): N 117.908 117.908 115.384 2.524 RESID 24 (T): HA 4.341 4.341 4.337 0.004 RESID 24 (T): C 174.238 174.238 174.733 -0.495 RESID 24 (T): CA 61.563 61.563 62.793 -1.230 RESID 24 (T): CB 70.142 70.142 69.734 0.409 RESID 24 (T): H 8.413 8.413 7.990 0.423 RESID 25 (S): N 117.761 117.761 120.290 -2.529 RESID 25 (S): HA 4.414 4.414 4.439 -0.025 RESID 25 (S): C 174.211 174.211 174.544 -0.333 RESID 25 (S): CA 58.373 58.373 58.071 0.302 RESID 25 (S): CB 63.763 63.763 64.054 -0.291 RESID 25 (S): H 8.363 8.363 8.270 0.093 RESID 26 (Y): N 122.174 122.174 122.539 -0.365 RESID 26 (Y): HA 4.515 4.515 4.520 -0.005 RESID 26 (Y): C 175.548 175.548 174.701 0.847 RESID 26 (Y): CA 58.225 58.225 58.828 -0.604 RESID 26 (Y): CB 38.624 38.624 39.280 -0.656 RESID 26 (Y): H 8.183 8.183 7.696 0.487 RESID 27 (D): N 121.396 121.396 120.167 1.229 RESID 27 (D): HA 4.524 4.524 4.670 -0.146 RESID 27 (D): C 176.236 176.236 175.780 0.456 RESID 27 (D): CA 54.333 54.333 54.172 0.161 RESID 27 (D): CB 41.282 41.282 42.968 -1.687 RESID 27 (D): H 8.141 8.141 8.320 -0.179 RESID 28 (E): N 121.436 121.436 124.862 -3.426 RESID 28 (E): HA 4.167 4.167 4.070 0.097 RESID 28 (E): C 176.890 176.890 175.158 1.732 RESID 28 (E): CA 57.175 57.175 57.281 -0.106 RESID 28 (E): CB 30.065 30.065 29.455 0.610 RESID 28 (E): H 8.246 8.246 8.536 -0.290 RESID 29 (Q): N 120.268 120.268 118.674 1.594 RESID 29 (Q): HA 4.314 4.314 4.501 -0.187 RESID 29 (Q): C 176.375 176.375 174.658 1.717 RESID 29 (Q): CA 56.269 56.269 55.540 0.729 RESID 29 (Q): CB 29.196 29.196 29.238 -0.042 RESID 29 (Q): H 8.338 8.338 8.138 0.200 RESID 30 (S): N 116.345 116.345 119.662 -3.317 RESID 30 (S): HA 4.423 4.423 4.626 -0.203 RESID 30 (S): C 174.837 174.837 173.891 0.946 RESID 30 (S): CA 58.527 58.527 57.795 0.732 RESID 30 (S): CB 63.711 63.711 64.271 -0.560 RESID 30 (S): H 8.237 8.237 8.402 -0.165 RESID 31 (S): N 117.653 117.653 120.024 -2.371 RESID 31 (S): HA 4.428 4.428 4.769 -0.341 RESID 31 (S): C 175.167 175.167 173.430 1.737 RESID 31 (S): CA 58.667 58.667 57.899 0.768 RESID 31 (S): CB 63.791 63.791 62.893 0.898 RESID 31 (S): H 8.316 8.316 8.650 -0.334 RESID 32 (G): N 110.668 110.668 113.172 -2.504 RESID 32 (G): C 174.269 174.269 172.517 1.752 RESID 32 (G): CA 45.428 45.428 45.261 0.167 RESID 32 (G): H 8.376 8.376 8.371 0.005 RESID 33 (E): N 120.671 120.671 119.635 1.036 RESID 33 (E): HA 4.266 4.266 5.063 -0.797 RESID 33 (E): C 176.648 176.648 175.353 1.295 RESID 33 (E): CA 56.632 56.632 55.625 1.007 RESID 33 (E): CB 30.338 30.338 32.076 -1.738 RESID 33 (E): H 8.237 8.237 8.619 -0.382 RESID 34 (S): N 116.984 116.984 115.728 1.256 RESID 34 (S): HA 4.381 4.381 4.772 -0.391 RESID 34 (S): C 174.615 174.615 172.706 1.909 RESID 34 (S): CA 58.433 58.433 57.431 1.002 RESID 34 (S): CB 63.598 63.598 64.665 -1.067 RESID 34 (S): H 8.366 8.366 8.205 0.161 RESID 35 (K): N 123.586 123.586 122.013 1.573 RESID 35 (K): HA 4.321 4.321 4.682 -0.361 RESID 35 (K): C 176.366 176.366 175.756 0.610 RESID 35 (K): CA 56.170 56.170 55.664 0.506 RESID 35 (K): CB 32.986 32.986 33.379 -0.393 RESID 35 (K): H 8.329 8.329 8.220 0.109 RESID 36 (V): N 121.344 121.344 123.035 -1.691 RESID 36 (V): HA 4.015 4.015 4.309 -0.294 RESID 36 (V): C 175.747 175.747 175.391 0.356 RESID 36 (V): CA 62.238 62.238 62.279 -0.041 RESID 36 (V): CB 32.774 32.774 32.065 0.709 RESID 36 (V): H 8.030 8.030 8.475 -0.445 RESID 37 (K): N 126.769 126.769 128.575 -1.806 RESID 37 (K): HA 4.281 4.281 4.704 -0.423 RESID 37 (K): C 175.867 175.867 175.038 0.829 RESID 37 (K): CA 56.033 56.033 55.367 0.666 RESID 37 (K): CB 33.117 33.117 34.323 -1.206 RESID 37 (K): H 8.378 8.378 8.342 0.036 RESID 38 (K): N 124.778 124.778 121.488 3.290 RESID 38 (K): HA 4.317 4.317 4.631 -0.314 RESID 38 (K): C 176.011 176.011 175.341 0.670 RESID 38 (K): CA 56.002 56.002 56.343 -0.341 RESID 38 (K): CB 33.440 33.440 33.724 -0.284 RESID 38 (K): H 8.401 8.401 8.350 0.051 RESID 39 (I): N 123.440 123.440 123.691 -0.251 RESID 39 (I): HA 4.209 4.209 4.310 -0.101 RESID 39 (I): C 176.063 176.063 177.140 -1.077 RESID 39 (I): CA 60.170 60.170 60.708 -0.538 RESID 39 (I): CB 37.911 37.911 40.306 -2.395 RESID 39 (I): H 8.314 8.314 8.532 -0.218 RESID 40 (E): N 126.731 126.731 127.204 -0.473 RESID 40 (E): HA 4.370 4.370 4.234 0.136 RESID 40 (E): C 176.397 176.397 177.938 -1.541 RESID 40 (E): CA 56.399 56.399 58.451 -2.052 RESID 40 (E): CB 31.460 31.460 29.534 1.926 RESID 40 (E): H 9.424 9.424 9.028 0.396 RESID 41 (F): N 119.386 119.386 118.846 0.540 RESID 41 (F): HA 4.724 4.724 4.593 0.131 RESID 41 (F): C 173.027 173.027 176.350 -3.323 RESID 41 (F): CA 57.370 57.370 58.116 -0.746 RESID 41 (F): CB 39.458 39.458 38.296 1.162 RESID 41 (F): H 8.032 8.032 8.428 -0.396 RESID 42 (S): N 114.993 114.993 115.515 -0.522 RESID 42 (S): HA 4.608 4.608 3.961 0.647 RESID 42 (S): C 174.066 174.066 173.561 0.505 RESID 42 (S): CA 58.585 58.585 60.519 -1.934 RESID 42 (S): CB 64.154 64.154 63.315 0.839 RESID 42 (S): H 8.968 8.968 8.371 0.597 RESID 43 (K): N 121.540 121.540 117.879 3.661 RESID 43 (K): HA 5.561 5.561 5.230 0.331 RESID 43 (K): C 174.981 174.981 174.663 0.318 RESID 43 (K): CA 55.952 55.952 54.886 1.066 RESID 43 (K): CB 34.829 34.829 36.489 -1.660 RESID 43 (K): H 8.154 8.154 7.718 0.436 RESID 44 (F): N 120.529 120.529 115.517 5.012 RESID 44 (F): HA 5.003 5.003 4.958 0.045 RESID 44 (F): C 171.621 171.621 173.153 -1.532 RESID 44 (F): CA 56.626 56.626 57.125 -0.499 RESID 44 (F): CB 41.101 41.101 41.568 -0.467 RESID 44 (F): H 8.627 8.627 8.856 -0.229 RESID 45 (T): N 115.105 115.105 116.829 -1.724 RESID 45 (T): HA 5.436 5.436 5.282 0.154 RESID 45 (T): C 173.915 173.915 173.957 -0.042 RESID 45 (T): CA 60.837 60.837 61.413 -0.576 RESID 45 (T): CB 71.049 71.049 70.802 0.247 RESID 45 (T): H 8.543 8.543 8.446 0.097 RESID 46 (V): N 119.111 119.111 118.665 0.446 RESID 46 (V): HA 4.863 4.863 4.686 0.177 RESID 46 (V): C 174.146 174.146 175.044 -0.898 RESID 46 (V): CA 58.535 58.535 58.654 -0.119 RESID 46 (V): CB 35.375 35.375 34.186 1.189 RESID 46 (V): H 9.026 9.026 8.420 0.606 RESID 47 (K): N 122.674 122.674 121.129 1.545 RESID 47 (K): HA 4.841 4.841 4.316 0.525 RESID 47 (K): C 176.640 176.640 176.420 0.220 RESID 47 (K): CA 56.289 56.289 57.340 -1.051 RESID 47 (K): CB 32.381 32.381 32.930 -0.549 RESID 47 (K): H 8.704 8.704 8.734 -0.030 RESID 48 (I): N 120.567 120.567 119.772 0.795 RESID 48 (I): HA 5.294 5.294 4.766 0.528 RESID 48 (I): C 173.674 173.674 173.701 -0.027 RESID 48 (I): CA 59.008 59.008 60.337 -1.329 RESID 48 (I): CB 43.394 43.394 42.093 1.302 RESID 48 (I): H 8.766 8.766 7.914 0.852 RESID 49 (K): N 127.284 127.284 126.354 0.930 RESID 49 (K): HA 5.196 5.196 5.244 -0.048 RESID 49 (K): C 175.526 175.526 174.861 0.665 RESID 49 (K): CA 55.400 55.400 54.341 1.059 RESID 49 (K): CB 37.556 37.556 36.727 0.829 RESID 49 (K): H 9.294 9.294 8.938 0.356 RESID 50 (N): N 117.843 117.843 118.329 -0.486 RESID 50 (N): HA 5.855 5.855 5.553 0.302 RESID 50 (N): C 173.939 173.939 174.109 -0.170 RESID 50 (N): CA 51.276 51.276 52.134 -0.858 RESID 50 (N): CB 42.636 42.636 42.826 -0.190 RESID 50 (N): H 9.292 9.292 9.330 -0.038 RESID 51 (K): N 120.763 120.763 121.260 -0.497 RESID 51 (K): HA 4.360 4.360 4.250 0.110 RESID 51 (K): C 176.971 176.971 176.169 0.802 RESID 51 (K): CA 55.522 55.522 56.151 -0.629 RESID 51 (K): CB 33.837 33.837 32.841 0.996 RESID 51 (K): H 7.272 7.272 8.120 -0.848 RESID 52 (D): N 124.813 124.813 126.789 -1.976 RESID 52 (D): HA 4.494 4.494 4.592 -0.098 RESID 52 (D): C 178.348 178.348 178.019 0.329 RESID 52 (D): CA 52.399 52.399 54.436 -2.037 RESID 52 (D): CB 41.332 41.332 42.556 -1.224 RESID 52 (D): H 8.619 8.619 8.452 0.167 RESID 53 (K): N 117.379 117.379 119.283 -1.904 RESID 53 (K): HA 4.006 4.006 4.077 -0.071 RESID 53 (K): C 177.515 177.515 177.343 0.172 RESID 53 (K): CA 58.901 58.901 58.317 0.584 RESID 53 (K): CB 31.852 31.852 32.204 -0.352 RESID 53 (K): H 8.288 8.288 8.547 -0.259 RESID 54 (S): N 115.138 115.138 112.880 2.258 RESID 54 (S): HA 4.451 4.451 4.428 0.023 RESID 54 (S): C 173.965 173.965 175.142 -1.177 RESID 54 (S): CA 58.442 58.442 58.171 0.271 RESID 54 (S): CB 63.953 63.953 63.659 0.294 RESID 54 (S): H 8.060 8.060 7.749 0.311 RESID 55 (G): N 108.958 108.958 109.838 -0.880 RESID 55 (G): C 173.128 173.128 172.939 0.189 RESID 55 (G): CA 45.019 45.019 45.420 -0.401 RESID 55 (G): H 7.965 7.965 7.868 0.097 RESID 56 (N): N 119.113 119.113 117.322 1.791 RESID 56 (N): HA 4.671 4.671 4.639 0.032 RESID 56 (N): C 175.110 175.110 174.340 0.770 RESID 56 (N): CA 51.917 51.917 51.478 0.439 RESID 56 (N): CB 39.826 39.826 40.469 -0.643 RESID 56 (N): H 8.140 8.140 7.597 0.543 RESID 57 (W): N 123.338 123.338 122.896 0.442 RESID 57 (W): HA 4.710 4.710 4.888 -0.178 RESID 57 (W): C 176.939 176.939 177.074 -0.135 RESID 57 (W): CA 57.354 57.354 57.203 0.151 RESID 57 (W): CB 30.127 30.127 30.133 -0.006 RESID 57 (W): H 8.585 8.585 8.256 0.329 RESID 58 (T): N 119.326 119.326 119.318 0.008 RESID 58 (T): HA 4.672 4.672 4.614 0.058 RESID 58 (T): C 172.866 172.866 173.080 -0.214 RESID 58 (T): CA 60.382 60.382 60.808 -0.426 RESID 58 (T): CB 71.617 71.617 71.635 -0.018 RESID 58 (T): H 9.531 9.531 9.105 0.426 RESID 59 (D): N 124.683 124.683 127.759 -3.076 RESID 59 (D): HA 4.471 4.471 4.506 -0.035 RESID 59 (D): C 175.085 175.085 175.882 -0.797 RESID 59 (D): CA 57.143 57.143 56.247 0.896 RESID 59 (D): CB 40.513 40.513 41.346 -0.833 RESID 59 (D): H 8.569 8.569 8.747 -0.178 RESID 60 (L): N 125.831 125.831 125.288 0.543 RESID 60 (L): HA 4.624 4.624 4.575 0.049 RESID 60 (L): C 175.696 175.696 175.875 -0.179 RESID 60 (L): CA 55.849 55.849 54.544 1.305 RESID 60 (L): CB 43.167 43.167 44.069 -0.902 RESID 60 (L): H 8.686 8.686 8.539 0.147 RESID 61 (G): N 103.452 103.452 104.347 -0.895 RESID 61 (G): C 171.024 171.024 172.048 -1.024 RESID 61 (G): CA 46.548 46.548 45.269 1.279 RESID 61 (G): H 7.371 7.371 7.574 -0.203 RESID 62 (D): N 123.647 123.647 120.416 3.231 RESID 62 (D): HA 5.339 5.339 5.387 -0.048 RESID 62 (D): C 173.343 173.343 173.788 -0.445 RESID 62 (D): CA 53.103 53.103 53.568 -0.465 RESID 62 (D): CB 44.155 44.155 45.672 -1.517 RESID 62 (D): H 8.531 8.531 7.831 0.700 RESID 63 (L): N 125.040 125.040 123.982 1.058 RESID 63 (L): HA 5.013 5.013 4.607 0.406 RESID 63 (L): C 174.579 174.579 175.064 -0.485 RESID 63 (L): CA 52.944 52.944 53.763 -0.819 RESID 63 (L): CB 44.403 44.403 44.465 -0.062 RESID 63 (L): H 9.674 9.674 8.981 0.693 RESID 64 (V): N 128.001 128.001 129.025 -1.024 RESID 64 (V): HA 4.429 4.429 4.248 0.181 RESID 64 (V): C 175.506 175.506 175.359 0.147 RESID 64 (V): CA 60.930 60.930 61.853 -0.923 RESID 64 (V): CB 32.657 32.657 30.323 2.334 RESID 64 (V): H 9.380 9.380 8.948 0.432 RESID 65 (V): N 130.035 130.035 129.279 0.756 RESID 65 (V): HA 3.971 3.971 3.980 -0.009 RESID 65 (V): C 173.633 173.633 174.685 -1.052 RESID 65 (V): CA 61.631 61.631 61.768 -0.137 RESID 65 (V): CB 31.282 31.282 30.824 0.458 RESID 65 (V): H 8.912 8.912 8.717 0.195 RESID 66 (R): N 124.079 124.079 126.892 -2.813 RESID 66 (R): HA 5.049 5.049 4.599 0.450 RESID 66 (R): C 174.282 174.282 174.430 -0.148 RESID 66 (R): CA 54.517 54.517 54.455 0.062 RESID 66 (R): CB 34.148 34.148 32.767 1.381 RESID 66 (R): H 8.679 8.679 9.174 -0.495 RESID 67 (K): N 125.614 125.614 127.041 -1.427 RESID 67 (K): HA 4.449 4.449 4.273 0.176 RESID 67 (K): C 175.724 175.724 175.723 0.001 RESID 67 (K): CA 55.211 55.211 55.483 -0.272 RESID 67 (K): CB 31.952 31.952 32.382 -0.430 RESID 67 (K): H 8.728 8.728 8.406 0.322 RESID 68 (E): N 129.498 129.498 126.265 3.233 RESID 68 (E): HA 4.644 4.644 4.431 0.213 RESID 68 (E): C 175.458 175.458 176.647 -1.189 RESID 68 (E): CA 54.342 54.342 54.668 -0.326 RESID 68 (E): CB 31.929 31.929 31.051 0.878 RESID 68 (E): H 8.108 8.108 8.012 0.096 RESID 69 (E): N 120.256 120.256 119.545 0.711 RESID 69 (E): HA 3.861 3.861 4.147 -0.286 RESID 69 (E): C 177.059 177.059 175.923 1.136 RESID 69 (E): CA 59.739 59.739 58.040 1.699 RESID 69 (E): CB 29.169 29.169 29.657 -0.488 RESID 69 (E): H 8.739 8.739 8.653 0.086 RESID 70 (N): N 113.475 113.475 115.377 -1.902 RESID 70 (N): HA 4.857 4.857 4.827 0.030 RESID 70 (N): C 174.568 174.568 174.119 0.449 RESID 70 (N): CA 51.934 51.934 52.195 -0.261 RESID 70 (N): CB 39.441 39.441 38.364 1.077 RESID 70 (N): H 7.939 7.939 7.810 0.129 RESID 71 (G): N 109.686 109.686 108.610 1.076 RESID 71 (G): C 173.129 173.129 172.127 1.002 RESID 71 (G): CA 44.846 44.846 44.525 0.321 RESID 71 (G): H 8.828 8.828 8.227 0.601 RESID 72 (I): N 121.127 121.127 119.750 1.377 RESID 72 (I): HA 4.843 4.843 4.637 0.206 RESID 72 (I): C 173.362 173.362 173.897 -0.535 RESID 72 (I): CA 59.636 59.636 60.121 -0.485 RESID 72 (I): CB 43.589 43.589 40.603 2.986 RESID 72 (I): H 8.128 8.128 7.808 0.320 RESID 73 (D): N 126.315 126.315 125.588 0.727 RESID 73 (D): HA 5.167 5.167 4.975 0.192 RESID 73 (D): C 174.750 174.750 174.454 0.296 RESID 73 (D): CA 53.162 53.162 52.270 0.892 RESID 73 (D): CB 44.978 44.978 44.647 0.331 RESID 73 (D): H 8.772 8.772 8.559 0.213 RESID 74 (T): N 113.015 113.015 115.925 -2.910 RESID 74 (T): HA 5.572 5.572 5.087 0.485 RESID 74 (T): C 173.614 173.614 173.519 0.095 RESID 74 (T): CA 58.733 58.733 59.473 -0.740 RESID 74 (T): CB 71.012 71.012 71.186 -0.174 RESID 74 (T): H 8.347 8.347 8.471 -0.124 RESID 75 (G): N 112.492 112.492 111.639 0.853 RESID 75 (G): C 170.952 170.952 172.275 -1.323 RESID 75 (G): CA 44.249 44.249 44.443 -0.194 RESID 75 (G): H 9.259 9.259 8.732 0.527 RESID 76 (L): N 125.155 125.155 126.492 -1.337 RESID 76 (L): HA 4.938 4.938 4.594 0.344 RESID 76 (L): C 174.874 174.874 175.115 -0.241 RESID 76 (L): CA 53.275 53.275 54.784 -1.509 RESID 76 (L): CB 44.888 44.888 43.659 1.229 RESID 76 (L): H 8.686 8.686 8.500 0.186 RESID 77 (N): N 125.999 125.999 123.795 2.204 RESID 77 (N): HA 5.566 5.566 4.912 0.654 RESID 77 (N): C 174.084 174.084 173.706 0.378 RESID 77 (N): CA 51.687 51.687 52.267 -0.580 RESID 77 (N): CB 39.168 39.168 39.107 0.061 RESID 77 (N): H 9.044 9.044 8.912 0.132 RESID 78 (A): N 127.701 127.701 126.790 0.911 RESID 78 (A): HA 4.802 4.802 4.578 0.224 RESID 78 (A): C 177.648 177.648 177.778 -0.130 RESID 78 (A): CA 51.309 51.309 51.195 0.114 RESID 78 (A): CB 20.880 20.880 17.150 3.730 RESID 78 (A): H 8.848 8.848 7.729 1.119 RESID 79 (G): N 114.006 114.006 112.541 1.465 RESID 79 (G): C 175.290 175.290 175.307 -0.017 RESID 79 (G): CA 47.274 47.274 46.133 1.141 RESID 79 (G): H 9.187 9.187 8.134 1.053 RESID 80 (G): N 109.673 109.673 111.026 -1.353 RESID 80 (G): C 173.590 173.590 173.246 0.344 RESID 80 (G): CA 45.304 45.304 45.216 0.088 RESID 80 (G): H 8.809 8.809 8.077 0.732 RESID 81 (H): N 121.025 121.025 121.004 0.021 RESID 81 (H): HA 4.713 4.713 4.866 -0.153 RESID 81 (H): C 173.845 173.845 174.503 -0.658 RESID 81 (H): CA 55.512 55.512 54.866 0.646 RESID 81 (H): CB 33.293 33.293 30.354 2.939 RESID 81 (H): H 7.960 7.960 7.682 0.278 RESID 82 (S): N 121.145 121.145 119.107 2.038 RESID 82 (S): HA 5.548 5.548 4.958 0.590 RESID 82 (S): C 173.236 173.236 173.505 -0.269 RESID 82 (S): CA 56.764 56.764 58.249 -1.485 RESID 82 (S): CB 64.349 64.349 64.552 -0.203 RESID 82 (S): H 8.219 8.219 8.165 0.054 RESID 83 (A): N 126.866 126.866 125.148 1.718 RESID 83 (A): HA 4.502 4.502 4.644 -0.142 RESID 83 (A): C 176.119 176.119 175.757 0.362 RESID 83 (A): CA 51.292 51.292 51.852 -0.560 RESID 83 (A): CB 22.519 22.519 21.853 0.666 RESID 83 (A): H 8.027 8.027 8.754 -0.727 RESID 84 (T): N 117.798 117.798 116.503 1.295 RESID 84 (T): HA 4.202 4.202 4.230 -0.028 RESID 84 (T): C 172.498 172.498 174.216 -1.718 RESID 84 (T): CA 64.824 64.824 63.661 1.163 RESID 84 (T): CB 68.822 68.822 67.772 1.050 RESID 84 (T): H 8.273 8.273 8.363 -0.090 RESID 85 (F): N 131.757 131.757 126.441 5.316 RESID 85 (F): HA 4.807 4.807 4.406 0.401 RESID 85 (F): C 176.135 176.135 173.961 2.174 RESID 85 (F): CA 60.023 60.023 59.891 0.132 RESID 85 (F): CB 40.199 40.199 41.652 -1.453 RESID 85 (F): H 9.697 9.697 8.542 1.155 RESID 86 (F): N 111.641 111.641 110.163 1.478 RESID 86 (F): HA 5.132 5.132 5.085 0.047 RESID 86 (F): C 172.878 172.878 172.966 -0.088 RESID 86 (F): CA 57.755 57.755 56.054 1.701 RESID 86 (F): CB 41.420 41.420 41.387 0.033 RESID 86 (F): H 7.519 7.519 7.602 -0.083 RESID 87 (S): N 115.945 115.945 114.472 1.473 RESID 87 (S): HA 5.531 5.531 5.249 0.282 RESID 87 (S): C 172.950 172.950 173.048 -0.098 RESID 87 (S): CA 57.232 57.232 57.703 -0.471 RESID 87 (S): CB 66.926 66.926 66.995 -0.069 RESID 87 (S): H 9.398 9.398 9.297 0.101 RESID 88 (L): N 118.674 118.674 116.994 1.680 RESID 88 (L): HA 5.056 5.056 5.033 0.023 RESID 88 (L): C 175.519 175.519 175.093 0.426 RESID 88 (L): CA 54.930 54.930 53.715 1.214 RESID 88 (L): CB 44.255 44.255 45.008 -0.753 RESID 88 (L): H 9.123 9.123 8.996 0.127 RESID 89 (E): N 121.094 121.094 119.234 1.860 RESID 89 (E): HA 4.434 4.434 4.268 0.166 RESID 89 (E): C 177.285 177.285 177.769 -0.484 RESID 89 (E): CA 56.055 56.055 55.669 0.386 RESID 89 (E): CB 31.781 31.781 30.404 1.377 RESID 89 (E): H 8.915 8.915 8.713 0.202 RESID 90 (E): N 121.440 121.440 121.553 -0.113 RESID 90 (E): HA 3.971 3.971 4.009 -0.038 RESID 90 (E): C 178.731 178.731 178.268 0.463 RESID 90 (E): CA 59.171 59.171 59.407 -0.236 RESID 90 (E): CB 29.604 29.604 29.149 0.455 RESID 90 (E): H 8.447 8.447 9.024 -0.577 RESID 91 (E): N 115.741 115.741 118.356 -2.615 RESID 91 (E): HA 4.169 4.169 4.147 0.022 RESID 91 (E): C 176.817 176.817 176.957 -0.140 RESID 91 (E): CA 58.878 58.878 58.149 0.729 RESID 91 (E): CB 29.299 29.299 29.298 0.001 RESID 91 (E): H 9.053 9.053 8.815 0.238 RESID 92 (V): N 117.758 117.758 116.157 1.601 RESID 92 (V): HA 4.324 4.324 4.304 0.020 RESID 92 (V): C 175.784 175.784 176.512 -0.728 RESID 92 (V): CA 61.604 61.604 61.715 -0.111 RESID 92 (V): CB 33.306 33.306 32.657 0.649 RESID 92 (V): H 7.785 7.785 7.908 -0.123 RESID 93 (V): N 121.965 121.965 122.807 -0.842 RESID 93 (V): HA 3.305 3.305 3.600 -0.295 RESID 93 (V): C 176.584 176.584 177.493 -0.909 RESID 93 (V): CA 67.814 67.814 67.432 0.382 RESID 93 (V): CB 31.254 31.254 31.011 0.243 RESID 93 (V): H 7.630 7.630 7.455 0.175 RESID 94 (N): N 116.840 116.840 116.989 -0.149 RESID 94 (N): HA 4.395 4.395 4.475 -0.080 RESID 94 (N): C 178.056 178.056 177.464 0.592 RESID 94 (N): CA 56.808 56.808 55.762 1.046 RESID 94 (N): CB 37.422 37.422 37.651 -0.229 RESID 94 (N): H 8.662 8.662 8.933 -0.271 RESID 95 (N): N 119.903 119.903 119.965 -0.062 RESID 95 (N): HA 4.573 4.573 4.388 0.185 RESID 95 (N): C 176.018 176.018 177.210 -1.192 RESID 95 (N): CA 56.115 56.115 55.784 0.331 RESID 95 (N): CB 39.008 39.008 37.955 1.053 RESID 95 (N): H 8.364 8.364 7.602 0.762 RESID 96 (F): N 120.574 120.574 121.597 -1.023 RESID 96 (F): HA 3.436 3.436 4.390 -0.954 RESID 96 (F): C 175.391 175.391 177.430 -2.039 RESID 96 (F): CA 61.168 61.168 61.510 -0.342 RESID 96 (F): CB 39.263 39.263 39.408 -0.145 RESID 96 (F): H 8.781 8.781 8.841 -0.060 RESID 97 (V): N 116.641 116.641 118.240 -1.599 RESID 97 (V): HA 3.078 3.078 3.438 -0.360 RESID 97 (V): C 177.328 177.328 177.698 -0.370 RESID 97 (V): CA 66.882 66.882 66.489 0.393 RESID 97 (V): CB 31.674 31.674 30.989 0.685 RESID 97 (V): H 8.112 8.112 8.056 0.056 RESID 98 (K): N 118.744 118.744 118.064 0.680 RESID 98 (K): HA 3.829 3.829 4.090 -0.261 RESID 98 (K): C 178.458 178.458 178.983 -0.525 RESID 98 (K): CA 59.464 59.464 59.484 -0.020 RESID 98 (K): CB 32.862 32.862 32.883 -0.021 RESID 98 (K): H 7.205 7.205 7.382 -0.177 RESID 99 (V): N 117.524 117.524 116.004 1.520 RESID 99 (V): HA 3.542 3.542 4.027 -0.485 RESID 99 (V): C 179.869 179.869 177.424 2.445 RESID 99 (V): CA 65.258 65.258 64.976 0.282 RESID 99 (V): CB 30.946 30.946 30.934 0.012 RESID 99 (V): H 8.801 8.801 7.812 0.989 RESID 100 (M): N 118.084 118.084 118.005 0.079 RESID 100 (M): HA 4.363 4.363 4.373 -0.010 RESID 100 (M): C 173.419 173.419 175.540 -2.121 RESID 100 (M): CA 54.871 54.871 56.830 -1.959 RESID 100 (M): CB 30.403 30.403 32.368 -1.965 RESID 100 (M): H 7.936 7.936 7.860 0.076 RESID 101 (T): N 98.633 98.633 108.270 -9.637 RESID 101 (T): HA 4.481 4.481 4.451 0.030 RESID 101 (T): C 175.633 175.633 175.285 0.348 RESID 101 (T): CA 61.276 61.276 63.006 -1.730 RESID 101 (T): CB 71.116 71.116 70.858 0.258 RESID 101 (T): H 6.872 6.872 7.610 -0.738 RESID 102 (E): N 116.446 116.446 120.550 -4.104 RESID 102 (E): HA 4.511 4.511 4.452 0.059 RESID 102 (E): C 177.524 177.524 175.909 1.615 RESID 102 (E): CA 56.440 56.440 55.965 0.475 RESID 102 (E): CB 32.670 32.670 32.173 0.497 RESID 102 (E): H 8.012 8.012 8.428 -0.416 RESID 103 (G): N 110.008 110.008 107.781 2.227 RESID 103 (G): C 172.048 172.048 174.064 -2.016 RESID 103 (G): CA 43.366 43.366 44.772 -1.406 RESID 103 (G): H 7.662 7.662 7.211 0.451 RESID 104 (G): N 108.338 108.338 107.440 0.898 RESID 104 (G): C 171.098 171.098 171.479 -0.381 RESID 104 (G): CA 44.777 44.777 45.026 -0.249 RESID 104 (G): H 7.945 7.945 7.833 0.112 RESID 105 (S): N 115.693 115.693 115.966 -0.273 RESID 105 (S): HA 5.830 5.830 5.278 0.552 RESID 105 (S): C 173.498 173.498 173.050 0.448 RESID 105 (S): CA 56.368 56.368 57.814 -1.446 RESID 105 (S): CB 66.417 66.417 64.265 2.152 RESID 105 (S): H 8.380 8.380 7.747 0.633 RESID 106 (F): N 118.465 118.465 123.705 -5.240 RESID 106 (F): HA 4.910 4.910 4.736 0.174 RESID 106 (F): C 171.435 171.435 175.428 -3.993 RESID 106 (F): CA 55.978 55.978 56.867 -0.889 RESID 106 (F): CB 41.362 41.362 42.225 -0.863 RESID 106 (F): H 8.668 8.668 7.911 0.757 RESID 107 (K): N 120.523 120.523 123.809 -3.286 RESID 107 (K): HA 4.305 4.305 4.624 -0.319 RESID 107 (K): C 176.182 176.182 177.249 -1.067 RESID 107 (K): CA 55.728 55.728 56.569 -0.841 RESID 107 (K): CB 33.773 33.773 33.349 0.424 RESID 107 (K): H 8.170 8.170 8.651 -0.481 RESID 108 (T): N 114.065 114.065 112.669 1.396 RESID 108 (T): HA 4.488 4.488 4.853 -0.365 RESID 108 (T): C 173.924 173.924 174.981 -1.057 RESID 108 (T): CA 60.806 60.806 59.674 1.132 RESID 108 (T): CB 70.606 70.606 72.774 -2.168 RESID 108 (T): H 7.717 7.717 8.491 -0.774 RESID 109 (S): N 117.669 117.669 116.294 1.375 RESID 109 (S): HA 4.538 4.538 4.360 0.178 RESID 109 (S): C 176.265 176.265 174.686 1.579 RESID 109 (S): CA 59.684 59.684 60.791 -1.107 RESID 109 (S): CB 62.627 62.627 63.739 -1.113 RESID 109 (S): H 9.025 9.025 8.560 0.465 RESID 110 (L): N 122.502 122.502 119.609 2.893 RESID 110 (L): HA 4.663 4.663 4.838 -0.175 RESID 110 (L): C 174.426 174.426 174.242 0.184 RESID 110 (L): CA 54.712 54.712 54.621 0.091 RESID 110 (L): CB 46.991 46.991 46.918 0.073 RESID 110 (L): H 7.206 7.206 7.794 -0.588 RESID 111 (Y): N 122.846 122.846 123.134 -0.288 RESID 111 (Y): HA 4.512 4.512 4.912 -0.400 RESID 111 (Y): C 173.016 173.016 173.863 -0.847 RESID 111 (Y): CA 58.230 58.230 57.478 0.752 RESID 111 (Y): CB 41.621 41.621 40.458 1.163 RESID 111 (Y): H 8.464 8.464 8.146 0.318 RESID 112 (Y): N 124.215 124.215 125.960 -1.745 RESID 112 (Y): HA 4.479 4.479 4.621 -0.142 RESID 112 (Y): C 176.308 176.308 176.539 -0.231 RESID 112 (Y): CA 58.645 58.645 59.024 -0.379 RESID 112 (Y): CB 40.248 40.248 39.591 0.657 RESID 112 (Y): H 7.800 7.800 8.237 -0.437 RESID 113 (G): N 105.222 105.222 106.281 -1.059 RESID 113 (G): C 171.965 171.965 174.074 -2.109 RESID 113 (G): CA 45.855 45.855 44.701 1.154 RESID 113 (G): H 6.798 6.798 7.447 -0.649 RESID 114 (Y): N 121.683 121.683 124.316 -2.633 RESID 114 (Y): HA 4.847 4.847 4.527 0.320 RESID 114 (Y): C 175.281 175.281 176.195 -0.914 RESID 114 (Y): CA 55.035 55.035 60.649 -5.614 RESID 114 (Y): CB 40.789 40.789 39.440 1.349 RESID 114 (Y): H 8.778 8.778 8.486 0.292 RESID 115 (K): N 119.987 119.987 115.408 4.579 RESID 115 (K): HA 3.708 3.708 4.191 -0.483 RESID 115 (K): C 175.405 175.405 174.645 0.760 RESID 115 (K): CA 58.829 58.829 55.511 3.318 RESID 115 (K): CB 33.096 33.096 33.444 -0.348 RESID 115 (K): H 5.401 5.401 7.595 -2.194 RESID 116 (E): N 117.051 117.051 118.556 -1.505 RESID 116 (E): HA 4.346 4.346 3.971 0.375 RESID 116 (E): C 176.393 176.393 174.548 1.845 RESID 116 (E): CA 56.627 56.627 57.455 -0.828 RESID 116 (E): CB 29.883 29.883 28.834 1.049 RESID 116 (E): H 7.583 7.583 8.529 -0.946 RESID 117 (E): N 120.060 120.060 115.917 4.143 RESID 117 (E): C 178.366 178.366 177.284 1.082 RESID 117 (E): CA 57.015 57.015 54.674 2.341 RESID 117 (E): CB 32.376 32.376 31.208 1.168 RESID 117 (E): H 8.047 8.047 7.957 0.090 RESID 118 (Q): N 121.938 121.938 123.768 -1.830 RESID 118 (Q): HA 3.957 3.957 4.244 -0.287 RESID 118 (Q): C 177.462 177.462 176.588 0.874 RESID 118 (Q): CA 59.145 59.145 58.296 0.849 RESID 118 (Q): CB 28.005 28.005 28.991 -0.986 RESID 118 (Q): H 8.911 8.911 9.230 -0.319 RESID 119 (S): N 113.126 113.126 112.079 1.047 RESID 119 (S): HA 4.057 4.057 4.702 -0.645 RESID 119 (S): C 175.998 175.998 174.231 1.767 RESID 119 (S): CA 59.581 59.581 58.274 1.307 RESID 119 (S): CB 64.139 64.139 64.107 0.032 RESID 119 (S): H 8.433 8.433 8.048 0.385 RESID 120 (V): N 123.203 123.203 123.688 -0.485 RESID 120 (V): HA 4.023 4.023 4.179 -0.156 RESID 120 (V): C 175.262 175.262 176.478 -1.216 RESID 120 (V): CA 65.339 65.339 64.279 1.060 RESID 120 (V): CB 32.011 32.011 31.711 0.300 RESID 120 (V): H 7.206 7.206 7.407 -0.201 RESID 121 (I): N 117.668 117.668 118.654 -0.986 RESID 121 (I): HA 4.016 4.016 4.019 -0.003 RESID 121 (I): C 177.206 177.206 177.300 -0.094 RESID 121 (I): CA 63.076 63.076 63.355 -0.279 RESID 121 (I): CB 37.180 37.180 38.215 -1.035 RESID 121 (I): H 7.088 7.088 8.241 -1.153 RESID 122 (N): N 114.907 114.907 116.193 -1.286 RESID 122 (N): HA 4.958 4.958 4.918 0.040 RESID 122 (N): C 176.159 176.159 175.775 0.384 RESID 122 (N): CA 54.155 54.155 53.237 0.917 RESID 122 (N): CB 41.071 41.071 41.090 -0.019 RESID 122 (N): H 8.628 8.628 7.942 0.686 RESID 123 (G): N 110.203 110.203 110.137 0.066 RESID 123 (G): C 173.332 173.332 172.820 0.512 RESID 123 (G): CA 44.598 44.598 44.514 0.084 RESID 123 (G): H 8.201 8.201 8.262 -0.061 RESID 124 (I): N 117.657 117.657 121.151 -3.494 RESID 124 (I): HA 4.391 4.391 4.197 0.194 RESID 124 (I): C 175.895 175.895 174.984 0.911 RESID 124 (I): CA 59.987 59.987 60.142 -0.155 RESID 124 (I): CB 41.246 41.246 39.032 2.214 RESID 124 (I): H 8.697 8.697 7.725 0.972 RESID 125 (Q): N 125.464 125.464 126.905 -1.441 RESID 125 (Q): HA 4.716 4.716 4.413 0.303 RESID 125 (Q): C 176.524 176.524 176.354 0.170 RESID 125 (Q): CA 55.350 55.350 56.473 -1.123 RESID 125 (Q): CB 30.532 30.532 29.189 1.343 RESID 125 (Q): H 8.692 8.692 8.589 0.103 RESID 126 (N): N 116.781 116.781 114.955 1.826 RESID 126 (N): HA 4.782 4.782 4.324 0.458 RESID 126 (N): C 174.174 174.174 174.489 -0.315 RESID 126 (N): CA 54.159 54.159 54.297 -0.138 RESID 126 (N): CB 37.012 37.012 37.259 -0.247 RESID 126 (N): H 7.926 7.926 8.491 -0.565 RESID 127 (K): N 118.761 118.761 121.235 -2.474 RESID 127 (K): HA 4.025 4.025 4.057 -0.032 RESID 127 (K): C 176.391 176.391 175.895 0.496 RESID 127 (K): CA 56.058 56.058 56.501 -0.443 RESID 127 (K): CB 33.075 33.075 32.957 0.118 RESID 127 (K): H 7.157 7.157 7.264 -0.107 RESID 128 (E): N 132.000 132.000 126.508 5.492 RESID 128 (E): HA 4.391 4.391 4.382 0.009 RESID 128 (E): C 174.446 174.446 175.504 -1.058 RESID 128 (E): CA 56.031 56.031 56.604 -0.573 RESID 128 (E): CB 30.573 30.573 30.214 0.359 RESID 128 (E): H 8.981 8.981 8.568 0.413 RESID 129 (I): N 129.425 129.425 126.746 2.679 RESID 129 (I): HA 4.120 4.120 4.220 -0.100 RESID 129 (I): C 173.679 173.679 174.679 -1.000 RESID 129 (I): CA 58.593 58.593 58.772 -0.179 RESID 129 (I): CB 36.372 36.372 39.228 -2.857 RESID 129 (I): H 8.605 8.605 7.845 0.760 RESID 130 (I): N 126.991 126.991 129.404 -2.413 RESID 130 (I): HA 4.685 4.685 4.534 0.151 RESID 130 (I): C 176.952 176.952 175.965 0.987 RESID 130 (I): CA 59.918 59.918 60.167 -0.249 RESID 130 (I): CB 39.603 39.603 37.987 1.616 RESID 130 (I): H 8.333 8.333 8.802 -0.469 RESID 131 (T): N 118.698 118.698 119.750 -1.052 RESID 131 (T): HA 5.903 5.903 5.224 0.679 RESID 131 (T): C 174.733 174.733 174.845 -0.112 RESID 131 (T): CA 58.391 58.391 60.592 -2.201 RESID 131 (T): CB 71.169 71.169 70.044 1.125 RESID 131 (T): H 9.556 9.556 8.593 0.963 RESID 132 (K): N 119.340 119.340 120.848 -1.508 RESID 132 (K): HA 4.711 4.711 4.716 -0.005 RESID 132 (K): C 174.454 174.454 174.455 -0.001 RESID 132 (K): CA 54.841 54.841 55.091 -0.250 RESID 132 (K): CB 36.059 36.059 35.646 0.413 RESID 132 (K): H 8.986 8.986 8.734 0.252 RESID 133 (I): N 122.404 122.404 124.686 -2.282 RESID 133 (I): HA 5.053 5.053 4.773 0.280 RESID 133 (I): C 176.527 176.527 176.264 0.263 RESID 133 (I): CA 61.252 61.252 61.308 -0.056 RESID 133 (I): CB 38.328 38.328 38.591 -0.263 RESID 133 (I): H 8.560 8.560 8.667 -0.107 RESID 134 (E): N 128.438 128.438 128.260 0.178 RESID 134 (E): HA 4.727 4.727 4.674 0.053 RESID 134 (E): C 174.467 174.467 175.197 -0.730 RESID 134 (E): CA 54.922 54.922 55.010 -0.088 RESID 134 (E): CB 34.668 34.668 33.508 1.160 RESID 134 (E): H 9.412 9.412 8.944 0.468 RESID 135 (K): N 123.027 123.027 126.365 -3.338 RESID 135 (K): HA 4.957 4.957 4.599 0.358 RESID 135 (K): C 176.433 176.433 176.513 -0.080 RESID 135 (K): CA 55.789 55.789 57.031 -1.242 RESID 135 (K): CB 33.535 33.535 32.751 0.784 RESID 135 (K): H 8.790 8.790 8.757 0.033 RESID 136 (I): N 125.979 125.979 128.286 -2.307 RESID 136 (I): HA 4.059 4.059 4.260 -0.201 RESID 136 (I): C 175.979 175.979 175.516 0.463 RESID 136 (I): CA 61.403 61.403 60.800 0.603 RESID 136 (I): CB 39.308 39.308 37.269 2.039 RESID 136 (I): H 9.023 9.023 8.926 0.097 RESID 137 (D): N 128.442 128.442 127.118 1.324 RESID 137 (D): HA 4.285 4.285 4.369 -0.084 RESID 137 (D): C 176.425 176.425 176.416 0.009 RESID 137 (D): CA 55.459 55.459 55.551 -0.092 RESID 137 (D): CB 39.833 39.833 40.240 -0.407 RESID 137 (D): H 9.394 9.394 9.197 0.197 RESID 138 (G): N 102.670 102.670 103.972 -1.302 RESID 138 (G): C 173.883 173.883 174.522 -0.639 RESID 138 (G): CA 45.635 45.635 45.015 0.620 RESID 138 (G): H 8.532 8.532 8.038 0.494 RESID 139 (T): N 118.157 118.157 121.173 -3.016 RESID 139 (T): HA 4.536 4.536 4.380 0.156 RESID 139 (T): C 172.950 172.950 174.063 -1.113 RESID 139 (T): CA 61.600 61.600 63.897 -2.297 RESID 139 (T): CB 71.414 71.414 69.034 2.380 RESID 139 (T): H 7.813 7.813 7.791 0.022 RESID 140 (E): N 123.684 123.684 128.469 -4.785 RESID 140 (E): HA 4.419 4.419 4.267 0.152 RESID 140 (E): C 175.667 175.667 175.364 0.303 RESID 140 (E): CA 57.859 57.859 56.880 0.979 RESID 140 (E): CB 31.315 31.315 29.602 1.713 RESID 140 (E): H 8.806 8.806 9.077 -0.271 RESID 141 (Y): N 123.889 123.889 123.764 0.125 RESID 141 (Y): HA 4.773 4.773 5.174 -0.401 RESID 141 (Y): C 174.941 174.941 175.471 -0.530 RESID 141 (Y): CA 57.473 57.473 57.529 -0.056 RESID 141 (Y): CB 41.317 41.317 42.028 -0.711 RESID 141 (Y): H 9.458 9.458 8.938 0.520 RESID 142 (I): N 122.580 122.580 120.874 1.706 RESID 142 (I): HA 4.879 4.879 5.192 -0.314 RESID 142 (I): C 175.246 175.246 174.457 0.789 RESID 142 (I): CA 57.969 57.969 58.764 -0.795 RESID 142 (I): CB 37.954 37.954 42.312 -4.358 RESID 142 (I): H 9.181 9.181 9.143 0.038 RESID 143 (T): N 118.894 118.894 120.029 -1.135 RESID 143 (T): HA 5.959 5.959 5.177 0.782 RESID 143 (T): C 174.140 174.140 173.268 0.872 RESID 143 (T): CA 58.448 58.448 59.483 -1.035 RESID 143 (T): CB 71.840 71.840 72.021 -0.181 RESID 143 (T): H 9.312 9.312 9.038 0.274 RESID 144 (F): N 113.633 113.633 116.187 -2.554 RESID 144 (F): HA 5.289 5.289 5.409 -0.120 RESID 144 (F): C 173.728 173.728 174.432 -0.704 RESID 144 (F): CA 56.725 56.725 55.889 0.835 RESID 144 (F): CB 41.335 41.335 41.673 -0.338 RESID 144 (F): H 8.548 8.548 7.620 0.928 RESID 145 (S): N 114.684 114.684 117.803 -3.119 RESID 145 (S): HA 5.515 5.515 4.575 0.940 RESID 145 (S): C 174.934 174.934 174.609 0.325 RESID 145 (S): CA 57.356 57.356 57.657 -0.301 RESID 145 (S): CB 65.118 65.118 63.109 2.009 RESID 145 (S): H 8.425 8.425 8.604 -0.179 RESID 146 (G): N 111.303 111.303 112.440 -1.137 RESID 146 (G): C 173.182 173.182 173.962 -0.780 RESID 146 (G): CA 43.956 43.956 43.933 0.023 RESID 146 (G): H 9.069 9.069 8.064 1.005 RESID 147 (D): N 127.236 127.236 119.903 7.333 RESID 147 (D): HA 4.932 4.932 4.547 0.385 RESID 147 (D): C 175.280 175.280 176.108 -0.828 RESID 147 (D): CA 52.141 52.141 54.351 -2.210 RESID 147 (D): CB 45.216 45.216 42.730 2.486 RESID 147 (D): H 10.227 10.227 8.390 1.837 RESID 148 (K): N 118.854 118.854 122.577 -3.723 RESID 148 (K): HA 4.443 4.443 4.710 -0.267 RESID 148 (K): C 176.246 176.246 176.657 -0.411 RESID 148 (K): CA 56.733 56.733 55.652 1.081 RESID 148 (K): CB 33.737 33.737 32.152 1.585 RESID 148 (K): H 8.313 8.313 8.580 -0.267 RESID 149 (I): N 122.932 122.932 121.492 1.440 RESID 149 (I): HA 4.291 4.291 4.075 0.216 RESID 149 (I): C 177.632 177.632 175.354 2.278 RESID 149 (I): CA 59.410 59.410 60.693 -1.283 RESID 149 (I): CB 37.690 37.690 38.599 -0.909 RESID 149 (I): H 8.252 8.252 7.977 0.275 RESID 150 (K): N 128.757 128.757 121.895 6.862 RESID 150 (K): HA 3.986 3.986 4.223 -0.237 RESID 150 (K): C 176.862 176.862 178.401 -1.539 RESID 150 (K): CA 58.351 58.351 57.732 0.619 RESID 150 (K): CB 32.996 32.996 32.717 0.279 RESID 150 (K): H 8.880 8.880 8.712 0.168 RESID 151 (N): N 117.661 117.661 117.945 -0.284 RESID 151 (N): HA 4.463 4.463 4.532 -0.069 RESID 151 (N): C 174.654 174.654 177.056 -2.402 RESID 151 (N): CA 54.591 54.591 55.656 -1.065 RESID 151 (N): CB 37.578 37.578 37.969 -0.391 RESID 151 (N): H 9.036 9.036 8.596 0.440 RESID 152 (S): N 112.891 112.891 112.201 0.690 RESID 152 (S): HA 4.697 4.697 4.446 0.251 RESID 152 (S): C 175.168 175.168 175.233 -0.065 RESID 152 (S): CA 57.309 57.309 59.685 -2.376 RESID 152 (S): CB 64.910 64.910 63.325 1.585 RESID 152 (S): H 7.879 7.879 8.243 -0.364 RESID 153 (G): N 112.014 112.014 108.586 3.428 RESID 153 (G): C 174.526 174.526 173.447 1.079 RESID 153 (G): CA 46.764 46.764 45.142 1.622 RESID 153 (G): H 8.666 8.666 7.994 0.672 RESID 154 (D): N 120.149 120.149 122.037 -1.888 RESID 154 (D): HA 4.523 4.523 4.877 -0.354 RESID 154 (D): C 175.522 175.522 175.540 -0.018 RESID 154 (D): CA 54.241 54.241 53.499 0.742 RESID 154 (D): CB 40.872 40.872 42.285 -1.413 RESID 154 (D): H 8.466 8.466 8.578 -0.112 RESID 155 (K): N 120.808 120.808 119.035 1.773 RESID 155 (K): HA 4.328 4.328 4.510 -0.181 RESID 155 (K): C 175.608 175.608 175.462 0.146 RESID 155 (K): CA 56.149 56.149 54.895 1.254 RESID 155 (K): CB 33.722 33.722 33.513 0.209 RESID 155 (K): H 7.734 7.734 8.215 -0.481 RESID 156 (V): N 116.562 116.562 113.260 3.302 RESID 156 (V): HA 4.750 4.750 4.742 0.008 RESID 156 (V): C 175.889 175.889 175.678 0.211 RESID 156 (V): CA 59.173 59.173 59.002 0.171 RESID 156 (V): CB 34.912 34.912 33.650 1.262 RESID 156 (V): H 7.950 7.950 8.208 -0.258 RESID 157 (A): N 125.977 125.977 127.519 -1.542 RESID 157 (A): HA 4.167 4.167 4.159 0.008 RESID 157 (A): C 176.522 176.522 176.462 0.060 RESID 157 (A): CA 52.288 52.288 51.796 0.492 RESID 157 (A): CB 20.406 20.406 18.568 1.838 RESID 157 (A): H 7.906 7.906 8.762 -0.856 RESID 158 (E): N 120.197 120.197 124.962 -4.765 RESID 158 (E): HA 4.903 4.903 5.020 -0.117 RESID 158 (E): C 173.637 173.637 175.726 -2.089 RESID 158 (E): CA 56.047 56.047 55.172 0.875 RESID 158 (E): CB 35.003 35.003 32.224 2.779 RESID 158 (E): H 7.937 7.937 7.794 0.143 RESID 159 (Y): N 118.334 118.334 120.917 -2.583 RESID 159 (Y): HA 5.565 5.565 5.302 0.263 RESID 159 (Y): C 174.450 174.450 174.087 0.363 RESID 159 (Y): CA 57.720 57.720 56.604 1.116 RESID 159 (Y): CB 43.959 43.959 43.386 0.573 RESID 159 (Y): H 8.459 8.459 7.713 0.746 RESID 160 (A): N 118.556 118.556 120.963 -2.407 RESID 160 (A): HA 5.504 5.504 5.354 0.150 RESID 160 (A): C 176.345 176.345 175.273 1.072 RESID 160 (A): CA 50.694 50.694 50.509 0.185 RESID 160 (A): CB 22.957 22.957 22.067 0.890 RESID 160 (A): H 8.280 8.280 8.879 -0.599 RESID 161 (I): N 120.632 120.632 121.897 -1.265 RESID 161 (I): HA 4.499 4.499 4.648 -0.149 RESID 161 (I): C 174.583 174.583 175.629 -1.046 RESID 161 (I): CA 60.379 60.379 59.973 0.406 RESID 161 (I): CB 43.741 43.741 42.661 1.080 RESID 161 (I): H 9.219 9.219 9.012 0.207 RESID 162 (S): N 124.538 124.538 122.730 1.808 RESID 162 (S): HA 3.306 3.306 3.724 -0.418 RESID 162 (S): C 175.098 175.098 175.521 -0.423 RESID 162 (S): CA 59.065 59.065 58.421 0.644 RESID 162 (S): CB 62.811 62.811 62.382 0.430 RESID 162 (S): H 9.562 9.562 8.860 0.702 RESID 163 (L): N 130.239 130.239 128.222 2.017 RESID 163 (L): HA 4.091 4.091 4.000 0.091 RESID 163 (L): C 178.459 178.459 177.948 0.511 RESID 163 (L): CA 57.766 57.766 57.802 -0.036 RESID 163 (L): CB 42.654 42.654 42.013 0.641 RESID 163 (L): H 8.248 8.248 8.102 0.146 RESID 164 (E): N 118.517 118.517 117.480 1.037 RESID 164 (E): HA 3.839 3.839 3.930 -0.091 RESID 164 (E): C 179.254 179.254 178.624 0.630 RESID 164 (E): CA 59.285 59.285 59.427 -0.142 RESID 164 (E): CB 29.291 29.291 29.357 -0.066 RESID 164 (E): H 8.652 8.652 7.800 0.852 RESID 165 (E): N 117.450 117.450 118.578 -1.128 RESID 165 (E): HA 3.904 3.904 4.181 -0.277 RESID 165 (E): C 179.324 179.324 178.855 0.469 RESID 165 (E): CA 59.294 59.294 57.738 1.556 RESID 165 (E): CB 30.232 30.232 29.840 0.392 RESID 165 (E): H 7.339 7.339 7.710 -0.371 RESID 166 (L): N 120.525 120.525 121.547 -1.022 RESID 166 (L): HA 3.781 3.781 3.980 -0.199 RESID 166 (L): C 178.581 178.581 178.397 0.184 RESID 166 (L): CA 58.558 58.558 57.836 0.722 RESID 166 (L): CB 41.547 41.547 41.911 -0.364 RESID 166 (L): H 7.582 7.582 7.939 -0.357 RESID 167 (K): N 118.242 118.242 118.547 -0.305 RESID 167 (K): HA 3.701 3.701 3.729 -0.028 RESID 167 (K): C 178.673 178.673 178.717 -0.044 RESID 167 (K): CA 60.131 60.131 60.224 -0.093 RESID 167 (K): CB 32.475 32.475 32.204 0.271 RESID 167 (K): H 8.759 8.759 8.252 0.507 RESID 168 (K): N 115.185 115.185 116.814 -1.629 RESID 168 (K): HA 3.900 3.900 4.016 -0.116 RESID 168 (K): C 176.750 176.750 178.214 -1.464 RESID 168 (K): CA 58.332 58.332 58.765 -0.433 RESID 168 (K): CB 32.509 32.509 31.825 0.684 RESID 168 (K): H 7.492 7.492 7.720 -0.228 RESID 169 (N): N 113.491 113.491 115.737 -2.246 RESID 169 (N): HA 4.272 4.272 4.394 -0.122 RESID 169 (N): C 174.680 174.680 176.287 -1.607 RESID 169 (N): CA 54.678 54.678 54.257 0.421 RESID 169 (N): CB 40.335 40.335 38.451 1.884 RESID 169 (N): H 6.740 6.740 7.592 -0.852 RESID 170 (L): N 119.584 119.584 120.289 -0.705 RESID 170 (L): HA 4.107 4.107 4.291 -0.184 RESID 170 (L): C 173.992 173.992 177.077 -3.085 RESID 170 (L): CA 54.219 54.219 56.038 -1.819 RESID 170 (L): CB 41.488 41.488 42.530 -1.042 RESID 170 (L): H 7.686 7.686 7.397 0.289 N HA C CA CB H RESID 23 (H): 1.297 -0.842 0.420 2.375 1.208 0.534 RESID 24 (T): 2.524 0.004 -0.495 -1.230 0.409 0.423 RESID 25 (S): -2.529 -0.025 -0.333 0.302 -0.291 0.093 RESID 26 (Y): -0.365 -0.005 0.847 -0.604 -0.656 0.487 RESID 27 (D): 1.229 -0.146 0.456 0.161 -1.687 -0.179 RESID 28 (E): -3.426 0.097 1.732 -0.106 0.610 -0.290 RESID 29 (Q): 1.594 -0.187 1.717 0.729 -0.042 0.200 RESID 30 (S): -3.317 -0.203 0.946 0.732 -0.560 -0.165 RESID 31 (S): -2.371 -0.341 1.737 0.768 0.898 -0.334 RESID 32 (G): -2.504 ----- 1.752 0.167 ----- 0.005 RESID 33 (E): 1.036 -0.797 1.295 1.007 -1.738 -0.382 RESID 34 (S): 1.256 -0.391 1.909 1.002 -1.067 0.161 RESID 35 (K): 1.573 -0.361 0.610 0.506 -0.393 0.109 RESID 36 (V): -1.691 -0.294 0.356 -0.041 0.709 -0.445 RESID 37 (K): -1.806 -0.423 0.829 0.666 -1.206 0.036 RESID 38 (K): 3.290 -0.314 0.670 -0.341 -0.284 0.051 RESID 39 (I): -0.251 -0.101 -1.077 -0.538 -2.395 -0.218 RESID 40 (E): -0.473 0.136 -1.541 -2.052 1.926 0.396 RESID 41 (F): 0.540 0.131 -3.323 -0.746 1.162 -0.396 RESID 42 (S): -0.522 0.647 0.505 -1.934 0.839 0.597 RESID 43 (K): 3.661 0.331 0.318 1.066 -1.660 0.436 RESID 44 (F): 5.012 0.045 -1.532 -0.499 -0.467 -0.229 RESID 45 (T): -1.724 0.154 -0.042 -0.576 0.247 0.097 RESID 46 (V): 0.446 0.177 -0.898 -0.119 1.189 0.606 RESID 47 (K): 1.545 0.525 0.220 -1.051 -0.549 -0.030 RESID 48 (I): 0.795 0.528 -0.027 -1.329 1.302 0.852 RESID 49 (K): 0.930 -0.048 0.665 1.059 0.829 0.356 RESID 50 (N): -0.486 0.302 -0.170 -0.858 -0.190 -0.038 RESID 51 (K): -0.497 0.110 0.802 -0.629 0.996 -0.848 RESID 52 (D): -1.976 -0.098 0.329 -2.037 -1.224 0.167 RESID 53 (K): -1.904 -0.071 0.172 0.584 -0.352 -0.259 RESID 54 (S): 2.258 0.023 -1.177 0.271 0.294 0.311 RESID 55 (G): -0.880 ----- 0.189 -0.401 ----- 0.097 RESID 56 (N): 1.791 0.032 0.770 0.439 -0.643 0.543 RESID 57 (W): 0.442 -0.178 -0.135 0.151 -0.006 0.329 RESID 58 (T): 0.008 0.058 -0.214 -0.426 -0.018 0.426 RESID 59 (D): -3.076 -0.035 -0.797 0.896 -0.833 -0.178 RESID 60 (L): 0.543 0.049 -0.179 1.305 -0.902 0.147 RESID 61 (G): -0.895 ----- -1.024 1.279 ----- -0.203 RESID 62 (D): 3.231 -0.048 -0.445 -0.465 -1.517 0.700 RESID 63 (L): 1.058 0.406 -0.485 -0.819 -0.062 0.693 RESID 64 (V): -1.024 0.181 0.147 -0.923 2.334 0.432 RESID 65 (V): 0.756 -0.009 -1.052 -0.137 0.458 0.195 RESID 66 (R): -2.813 0.450 -0.148 0.062 1.381 -0.495 RESID 67 (K): -1.427 0.176 0.001 -0.272 -0.430 0.322 RESID 68 (E): 3.233 0.213 -1.189 -0.326 0.878 0.096 RESID 69 (E): 0.711 -0.286 1.136 1.699 -0.488 0.086 RESID 70 (N): -1.902 0.030 0.449 -0.261 1.077 0.129 RESID 71 (G): 1.076 ----- 1.002 0.321 ----- 0.601 RESID 72 (I): 1.377 0.206 -0.535 -0.485 2.986 0.320 RESID 73 (D): 0.727 0.192 0.296 0.892 0.331 0.213 RESID 74 (T): -2.910 0.485 0.095 -0.740 -0.174 -0.124 RESID 75 (G): 0.853 ----- -1.323 -0.194 ----- 0.527 RESID 76 (L): -1.337 0.344 -0.241 -1.509 1.229 0.186 RESID 77 (N): 2.204 0.654 0.378 -0.580 0.061 0.132 RESID 78 (A): 0.911 0.224 -0.130 0.114 3.730 1.119 RESID 79 (G): 1.465 ----- -0.017 1.141 ----- 1.053 RESID 80 (G): -1.353 ----- 0.344 0.088 ----- 0.732 RESID 81 (H): 0.021 -0.153 -0.658 0.646 2.939 0.278 RESID 82 (S): 2.038 0.590 -0.269 -1.485 -0.203 0.054 RESID 83 (A): 1.718 -0.142 0.362 -0.560 0.666 -0.727 RESID 84 (T): 1.295 -0.028 -1.718 1.163 1.050 -0.090 RESID 85 (F): 5.316 0.401 2.174 0.132 -1.453 1.155 RESID 86 (F): 1.478 0.047 -0.088 1.701 0.033 -0.083 RESID 87 (S): 1.473 0.282 -0.098 -0.471 -0.069 0.101 RESID 88 (L): 1.680 0.023 0.426 1.214 -0.753 0.127 RESID 89 (E): 1.860 0.166 -0.484 0.386 1.377 0.202 RESID 90 (E): -0.113 -0.038 0.463 -0.236 0.455 -0.577 RESID 91 (E): -2.615 0.022 -0.140 0.729 0.001 0.238 RESID 92 (V): 1.601 0.020 -0.728 -0.111 0.649 -0.123 RESID 93 (V): -0.842 -0.295 -0.909 0.382 0.243 0.175 RESID 94 (N): -0.149 -0.080 0.592 1.046 -0.229 -0.271 RESID 95 (N): -0.062 0.185 -1.192 0.331 1.053 0.762 RESID 96 (F): -1.023 -0.954 -2.039 -0.342 -0.145 -0.060 RESID 97 (V): -1.599 -0.360 -0.370 0.393 0.685 0.056 RESID 98 (K): 0.680 -0.261 -0.525 -0.020 -0.021 -0.177 RESID 99 (V): 1.520 -0.485 2.445 0.282 0.012 0.989 RESID 100 (M): 0.079 -0.010 -2.121 -1.959 -1.965 0.076 RESID 101 (T): -9.637 0.030 0.348 -1.730 0.258 -0.738 RESID 102 (E): -4.104 0.059 1.615 0.475 0.497 -0.416 RESID 103 (G): 2.227 ----- -2.016 -1.406 ----- 0.451 RESID 104 (G): 0.898 ----- -0.381 -0.249 ----- 0.112 RESID 105 (S): -0.273 0.552 0.448 -1.446 2.152 0.633 RESID 106 (F): -5.240 0.174 -3.993 -0.889 -0.863 0.757 RESID 107 (K): -3.286 -0.319 -1.067 -0.841 0.424 -0.481 RESID 108 (T): 1.396 -0.365 -1.057 1.132 -2.168 -0.774 RESID 109 (S): 1.375 0.178 1.579 -1.107 -1.113 0.465 RESID 110 (L): 2.893 -0.175 0.184 0.091 0.073 -0.588 RESID 111 (Y): -0.288 -0.400 -0.847 0.752 1.163 0.318 RESID 112 (Y): -1.745 -0.142 -0.231 -0.379 0.657 -0.437 RESID 113 (G): -1.059 ----- -2.109 1.154 ----- -0.649 RESID 114 (Y): -2.633 0.320 -0.914 -5.614 1.349 0.292 RESID 115 (K): 4.579 -0.483 0.760 3.318 -0.348 -2.194 RESID 116 (E): -1.505 0.375 1.845 -0.828 1.049 -0.946 RESID 117 (E): 4.143 ----- 1.082 2.341 1.168 0.090 RESID 118 (Q): -1.830 -0.287 0.874 0.849 -0.986 -0.319 RESID 119 (S): 1.047 -0.645 1.767 1.307 0.032 0.385 RESID 120 (V): -0.485 -0.156 -1.216 1.060 0.300 -0.201 RESID 121 (I): -0.986 -0.003 -0.094 -0.279 -1.035 -1.153 RESID 122 (N): -1.286 0.040 0.384 0.917 -0.019 0.686 RESID 123 (G): 0.066 ----- 0.512 0.084 ----- -0.061 RESID 124 (I): -3.494 0.194 0.911 -0.155 2.214 0.972 RESID 125 (Q): -1.441 0.303 0.170 -1.123 1.343 0.103 RESID 126 (N): 1.826 0.458 -0.315 -0.138 -0.247 -0.565 RESID 127 (K): -2.474 -0.032 0.496 -0.443 0.118 -0.107 RESID 128 (E): 5.492 0.009 -1.058 -0.573 0.359 0.413 RESID 129 (I): 2.679 -0.100 -1.000 -0.179 -2.857 0.760 RESID 130 (I): -2.413 0.151 0.987 -0.249 1.616 -0.469 RESID 131 (T): -1.052 0.679 -0.112 -2.201 1.125 0.963 RESID 132 (K): -1.508 -0.005 -0.001 -0.250 0.413 0.252 RESID 133 (I): -2.282 0.280 0.263 -0.056 -0.263 -0.107 RESID 134 (E): 0.178 0.053 -0.730 -0.088 1.160 0.468 RESID 135 (K): -3.338 0.358 -0.080 -1.242 0.784 0.033 RESID 136 (I): -2.307 -0.201 0.463 0.603 2.039 0.097 RESID 137 (D): 1.324 -0.084 0.009 -0.092 -0.407 0.197 RESID 138 (G): -1.302 ----- -0.639 0.620 ----- 0.494 RESID 139 (T): -3.016 0.156 -1.113 -2.297 2.380 0.022 RESID 140 (E): -4.785 0.152 0.303 0.979 1.713 -0.271 RESID 141 (Y): 0.125 -0.401 -0.530 -0.056 -0.711 0.520 RESID 142 (I): 1.706 -0.314 0.789 -0.795 -4.358 0.038 RESID 143 (T): -1.135 0.782 0.872 -1.035 -0.181 0.274 RESID 144 (F): -2.554 -0.120 -0.704 0.835 -0.338 0.928 RESID 145 (S): -3.119 0.940 0.325 -0.301 2.009 -0.179 RESID 146 (G): -1.137 ----- -0.780 0.023 ----- 1.005 RESID 147 (D): 7.333 0.385 -0.828 -2.210 2.486 1.837 RESID 148 (K): -3.723 -0.267 -0.411 1.081 1.585 -0.267 RESID 149 (I): 1.440 0.216 2.278 -1.283 -0.909 0.275 RESID 150 (K): 6.862 -0.237 -1.539 0.619 0.279 0.168 RESID 151 (N): -0.284 -0.069 -2.402 -1.065 -0.391 0.440 RESID 152 (S): 0.690 0.251 -0.065 -2.376 1.585 -0.364 RESID 153 (G): 3.428 ----- 1.079 1.622 ----- 0.672 RESID 154 (D): -1.888 -0.354 -0.018 0.742 -1.413 -0.112 RESID 155 (K): 1.773 -0.181 0.146 1.254 0.209 -0.481 RESID 156 (V): 3.302 0.008 0.211 0.171 1.262 -0.258 RESID 157 (A): -1.542 0.008 0.060 0.492 1.838 -0.856 RESID 158 (E): -4.765 -0.117 -2.089 0.875 2.779 0.143 RESID 159 (Y): -2.583 0.263 0.363 1.116 0.573 0.746 RESID 160 (A): -2.407 0.150 1.072 0.185 0.890 -0.599 RESID 161 (I): -1.265 -0.149 -1.046 0.406 1.080 0.207 RESID 162 (S): 1.808 -0.418 -0.423 0.644 0.430 0.702 RESID 163 (L): 2.017 0.091 0.511 -0.036 0.641 0.146 RESID 164 (E): 1.037 -0.091 0.630 -0.142 -0.066 0.852 RESID 165 (E): -1.128 -0.277 0.469 1.556 0.392 -0.371 RESID 166 (L): -1.022 -0.199 0.184 0.722 -0.364 -0.357 RESID 167 (K): -0.305 -0.028 -0.044 -0.093 0.271 0.507 RESID 168 (K): -1.629 -0.116 -1.464 -0.433 0.684 -0.228 RESID 169 (N): -2.246 -0.122 -1.607 0.421 1.884 -0.852 RESID 170 (L): -0.705 -0.184 -3.085 -1.819 -1.042 0.289 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 149 Average Difference: 0.093 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 162 Average Difference: -0.032 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 149 Average Difference: 0.083 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 149 Average Difference: 0.044 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 135 Average Difference: -0.269 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 149 Average Difference: -0.104 +/- 0.520 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 122.920 -1.262 RESID 22 (I): HA 4.102 4.102 4.439 -0.337 RESID 22 (I): C 175.789 175.789 175.519 0.270 RESID 22 (I): CA 61.047 61.047 61.305 -0.258 RESID 22 (I): CB 38.686 38.686 38.473 0.213 RESID 22 (I): H 8.103 8.103 8.403 -0.300 RESID 23 (H): N 122.480 122.480 126.068 -3.588 RESID 23 (H): HA 3.938 3.938 4.774 -0.836 RESID 23 (H): C 174.955 174.955 173.699 1.256 RESID 23 (H): CA 57.516 57.516 55.922 1.594 RESID 23 (H): CB 30.708 30.708 32.406 -1.698 RESID 23 (H): H 8.341 8.341 8.567 -0.226 RESID 24 (T): N 117.908 117.908 115.017 2.891 RESID 24 (T): HA 4.341 4.341 4.645 -0.304 RESID 24 (T): C 174.238 174.238 174.024 0.214 RESID 24 (T): CA 61.563 61.563 61.683 -0.120 RESID 24 (T): CB 70.142 70.142 70.633 -0.491 RESID 24 (T): H 8.413 8.413 7.821 0.592 RESID 25 (S): N 117.761 117.761 119.788 -2.027 RESID 25 (S): HA 4.414 4.414 4.537 -0.123 RESID 25 (S): C 174.211 174.211 174.071 0.140 RESID 25 (S): CA 58.373 58.373 58.595 -0.222 RESID 25 (S): CB 63.763 63.763 63.635 0.128 RESID 25 (S): H 8.363 8.363 8.333 0.030 RESID 26 (Y): N 122.174 122.174 120.433 1.741 RESID 26 (Y): HA 4.515 4.515 4.708 -0.193 RESID 26 (Y): C 175.548 175.548 173.638 1.910 RESID 26 (Y): CA 58.225 58.225 56.499 1.726 RESID 26 (Y): CB 38.624 38.624 39.499 -0.875 RESID 26 (Y): H 8.183 8.183 8.204 -0.021 RESID 27 (D): N 121.396 121.396 120.604 0.792 RESID 27 (D): HA 4.524 4.524 4.603 -0.079 RESID 27 (D): C 176.236 176.236 174.935 1.301 RESID 27 (D): CA 54.333 54.333 53.978 0.355 RESID 27 (D): CB 41.282 41.282 42.378 -1.096 RESID 27 (D): H 8.141 8.141 8.598 -0.457 RESID 28 (E): N 121.436 121.436 120.225 1.211 RESID 28 (E): HA 4.167 4.167 4.407 -0.240 RESID 28 (E): C 176.890 176.890 175.195 1.695 RESID 28 (E): CA 57.175 57.175 56.160 1.015 RESID 28 (E): CB 30.065 30.065 31.078 -1.013 RESID 28 (E): H 8.246 8.246 8.280 -0.034 RESID 29 (Q): N 120.268 120.268 123.647 -3.379 RESID 29 (Q): HA 4.314 4.314 4.476 -0.162 RESID 29 (Q): C 176.375 176.375 175.970 0.405 RESID 29 (Q): CA 56.269 56.269 56.283 -0.014 RESID 29 (Q): CB 29.196 29.196 29.398 -0.202 RESID 29 (Q): H 8.338 8.338 8.536 -0.198 RESID 30 (S): N 116.345 116.345 116.860 -0.515 RESID 30 (S): HA 4.423 4.423 4.665 -0.242 RESID 30 (S): C 174.837 174.837 174.568 0.269 RESID 30 (S): CA 58.527 58.527 57.726 0.801 RESID 30 (S): CB 63.711 63.711 62.978 0.733 RESID 30 (S): H 8.237 8.237 8.478 -0.241 RESID 31 (S): N 117.653 117.653 121.109 -3.456 RESID 31 (S): HA 4.428 4.428 4.809 -0.381 RESID 31 (S): C 175.167 175.167 174.488 0.679 RESID 31 (S): CA 58.667 58.667 57.748 0.919 RESID 31 (S): CB 63.791 63.791 64.084 -0.293 RESID 31 (S): H 8.316 8.316 8.297 0.019 RESID 32 (G): N 110.668 110.668 109.222 1.446 RESID 32 (G): C 174.269 174.269 173.621 0.648 RESID 32 (G): CA 45.428 45.428 44.958 0.470 RESID 32 (G): H 8.376 8.376 8.346 0.030 RESID 33 (E): N 120.671 120.671 125.200 -4.529 RESID 33 (E): HA 4.266 4.266 4.296 -0.030 RESID 33 (E): C 176.648 176.648 177.160 -0.512 RESID 33 (E): CA 56.632 56.632 56.764 -0.132 RESID 33 (E): CB 30.338 30.338 30.109 0.229 RESID 33 (E): H 8.237 8.237 8.512 -0.275 RESID 34 (S): N 116.984 116.984 117.516 -0.532 RESID 34 (S): HA 4.381 4.381 4.178 0.203 RESID 34 (S): C 174.615 174.615 174.649 -0.034 RESID 34 (S): CA 58.433 58.433 59.222 -0.789 RESID 34 (S): CB 63.598 63.598 63.009 0.589 RESID 34 (S): H 8.366 8.366 8.706 -0.340 RESID 35 (K): N 123.586 123.586 120.690 2.896 RESID 35 (K): HA 4.321 4.321 4.372 -0.051 RESID 35 (K): C 176.366 176.366 176.069 0.297 RESID 35 (K): CA 56.170 56.170 55.876 0.294 RESID 35 (K): CB 32.986 32.986 32.587 0.400 RESID 35 (K): H 8.329 8.329 7.831 0.498 RESID 36 (V): N 121.344 121.344 123.236 -1.892 RESID 36 (V): HA 4.015 4.015 4.021 -0.006 RESID 36 (V): C 175.747 175.747 175.210 0.537 RESID 36 (V): CA 62.238 62.238 62.720 -0.482 RESID 36 (V): CB 32.774 32.774 29.962 2.812 RESID 36 (V): H 8.030 8.030 7.739 0.291 RESID 37 (K): N 126.769 126.769 127.332 -0.563 RESID 37 (K): HA 4.281 4.281 4.644 -0.363 RESID 37 (K): C 175.867 175.867 175.512 0.355 RESID 37 (K): CA 56.033 56.033 54.855 1.178 RESID 37 (K): CB 33.117 33.117 34.913 -1.796 RESID 37 (K): H 8.378 8.378 7.697 0.681 RESID 38 (K): N 124.778 124.778 121.399 3.379 RESID 38 (K): HA 4.317 4.317 4.319 -0.002 RESID 38 (K): C 176.011 176.011 175.898 0.113 RESID 38 (K): CA 56.002 56.002 56.106 -0.104 RESID 38 (K): CB 33.440 33.440 32.587 0.853 RESID 38 (K): H 8.401 8.401 8.326 0.075 RESID 39 (I): N 123.440 123.440 123.564 -0.124 RESID 39 (I): HA 4.209 4.209 4.259 -0.050 RESID 39 (I): C 176.063 176.063 177.366 -1.303 RESID 39 (I): CA 60.170 60.170 59.776 0.394 RESID 39 (I): CB 37.911 37.911 39.273 -1.362 RESID 39 (I): H 8.314 8.314 8.402 -0.088 RESID 40 (E): N 126.731 126.731 124.988 1.743 RESID 40 (E): HA 4.370 4.370 4.247 0.123 RESID 40 (E): C 176.397 176.397 178.692 -2.295 RESID 40 (E): CA 56.399 56.399 58.698 -2.299 RESID 40 (E): CB 31.460 31.460 29.453 2.007 RESID 40 (E): H 9.424 9.424 9.013 0.411 RESID 41 (F): N 119.386 119.386 118.439 0.947 RESID 41 (F): HA 4.724 4.724 4.381 0.343 RESID 41 (F): C 173.027 173.027 177.247 -4.220 RESID 41 (F): CA 57.370 57.370 58.901 -1.531 RESID 41 (F): CB 39.458 39.458 38.455 1.003 RESID 41 (F): H 8.032 8.032 8.373 -0.341 RESID 42 (S): N 114.993 114.993 113.974 1.019 RESID 42 (S): HA 4.608 4.608 4.316 0.292 RESID 42 (S): C 174.066 174.066 173.945 0.121 RESID 42 (S): CA 58.585 58.585 60.352 -1.767 RESID 42 (S): CB 64.154 64.154 63.380 0.774 RESID 42 (S): H 8.968 8.968 8.110 0.858 RESID 43 (K): N 121.540 121.540 116.564 4.976 RESID 43 (K): HA 5.561 5.561 5.124 0.437 RESID 43 (K): C 174.981 174.981 174.894 0.087 RESID 43 (K): CA 55.952 55.952 55.252 0.700 RESID 43 (K): CB 34.829 34.829 36.225 -1.396 RESID 43 (K): H 8.154 8.154 7.935 0.219 RESID 44 (F): N 120.529 120.529 116.751 3.778 RESID 44 (F): HA 5.003 5.003 4.917 0.086 RESID 44 (F): C 171.621 171.621 173.014 -1.393 RESID 44 (F): CA 56.626 56.626 57.111 -0.485 RESID 44 (F): CB 41.101 41.101 40.944 0.157 RESID 44 (F): H 8.627 8.627 8.931 -0.304 RESID 45 (T): N 115.105 115.105 116.454 -1.349 RESID 45 (T): HA 5.436 5.436 5.183 0.253 RESID 45 (T): C 173.915 173.915 173.792 0.123 RESID 45 (T): CA 60.837 60.837 61.206 -0.369 RESID 45 (T): CB 71.049 71.049 70.858 0.191 RESID 45 (T): H 8.543 8.543 8.401 0.142 RESID 46 (V): N 119.111 119.111 119.854 -0.743 RESID 46 (V): HA 4.863 4.863 4.663 0.200 RESID 46 (V): C 174.146 174.146 174.597 -0.451 RESID 46 (V): CA 58.535 58.535 59.322 -0.787 RESID 46 (V): CB 35.375 35.375 34.907 0.468 RESID 46 (V): H 9.026 9.026 8.486 0.540 RESID 47 (K): N 122.674 122.674 121.006 1.668 RESID 47 (K): HA 4.841 4.841 4.376 0.465 RESID 47 (K): C 176.640 176.640 176.335 0.305 RESID 47 (K): CA 56.289 56.289 57.045 -0.756 RESID 47 (K): CB 32.381 32.381 32.860 -0.479 RESID 47 (K): H 8.704 8.704 8.220 0.484 RESID 48 (I): N 120.567 120.567 119.885 0.682 RESID 48 (I): HA 5.294 5.294 4.720 0.574 RESID 48 (I): C 173.674 173.674 173.702 -0.028 RESID 48 (I): CA 59.008 59.008 60.429 -1.421 RESID 48 (I): CB 43.394 43.394 42.124 1.270 RESID 48 (I): H 8.766 8.766 7.948 0.818 RESID 49 (K): N 127.284 127.284 126.518 0.766 RESID 49 (K): HA 5.196 5.196 5.213 -0.017 RESID 49 (K): C 175.526 175.526 174.920 0.606 RESID 49 (K): CA 55.400 55.400 54.342 1.058 RESID 49 (K): CB 37.556 37.556 36.612 0.944 RESID 49 (K): H 9.294 9.294 9.034 0.260 RESID 50 (N): N 117.843 117.843 118.698 -0.855 RESID 50 (N): HA 5.855 5.855 5.481 0.374 RESID 50 (N): C 173.939 173.939 174.047 -0.108 RESID 50 (N): CA 51.276 51.276 51.937 -0.661 RESID 50 (N): CB 42.636 42.636 42.648 -0.012 RESID 50 (N): H 9.292 9.292 9.345 -0.053 RESID 51 (K): N 120.763 120.763 120.553 0.210 RESID 51 (K): HA 4.360 4.360 4.337 0.023 RESID 51 (K): C 176.971 176.971 175.758 1.213 RESID 51 (K): CA 55.522 55.522 55.937 -0.415 RESID 51 (K): CB 33.837 33.837 33.008 0.829 RESID 51 (K): H 7.272 7.272 8.181 -0.909 RESID 52 (D): N 124.813 124.813 126.443 -1.630 RESID 52 (D): HA 4.494 4.494 4.512 -0.018 RESID 52 (D): C 178.348 178.348 178.109 0.239 RESID 52 (D): CA 52.399 52.399 54.014 -1.615 RESID 52 (D): CB 41.332 41.332 42.486 -1.153 RESID 52 (D): H 8.619 8.619 8.531 0.088 RESID 53 (K): N 117.379 117.379 118.495 -1.116 RESID 53 (K): HA 4.006 4.006 4.058 -0.052 RESID 53 (K): C 177.515 177.515 177.847 -0.332 RESID 53 (K): CA 58.901 58.901 58.462 0.439 RESID 53 (K): CB 31.852 31.852 32.063 -0.211 RESID 53 (K): H 8.288 8.288 8.514 -0.226 RESID 54 (S): N 115.138 115.138 111.945 3.193 RESID 54 (S): HA 4.451 4.451 4.429 0.022 RESID 54 (S): C 173.965 173.965 175.153 -1.188 RESID 54 (S): CA 58.442 58.442 57.985 0.457 RESID 54 (S): CB 63.953 63.953 63.487 0.466 RESID 54 (S): H 8.060 8.060 7.694 0.366 RESID 55 (G): N 108.958 108.958 109.511 -0.553 RESID 55 (G): C 173.128 173.128 172.618 0.510 RESID 55 (G): CA 45.019 45.019 45.111 -0.092 RESID 55 (G): H 7.965 7.965 7.887 0.078 RESID 56 (N): N 119.113 119.113 115.366 3.747 RESID 56 (N): HA 4.671 4.671 4.543 0.129 RESID 56 (N): C 175.110 175.110 174.415 0.695 RESID 56 (N): CA 51.917 51.917 51.053 0.864 RESID 56 (N): CB 39.826 39.826 40.247 -0.421 RESID 56 (N): H 8.140 8.140 7.381 0.759 RESID 57 (W): N 123.338 123.338 123.164 0.174 RESID 57 (W): HA 4.710 4.710 4.900 -0.190 RESID 57 (W): C 176.939 176.939 176.721 0.218 RESID 57 (W): CA 57.354 57.354 56.773 0.581 RESID 57 (W): CB 30.127 30.127 29.895 0.232 RESID 57 (W): H 8.585 8.585 8.382 0.203 RESID 58 (T): N 119.326 119.326 120.195 -0.869 RESID 58 (T): HA 4.672 4.672 4.669 0.003 RESID 58 (T): C 172.866 172.866 173.238 -0.372 RESID 58 (T): CA 60.382 60.382 60.531 -0.149 RESID 58 (T): CB 71.617 71.617 71.793 -0.176 RESID 58 (T): H 9.531 9.531 9.072 0.459 RESID 59 (D): N 124.683 124.683 126.196 -1.513 RESID 59 (D): HA 4.471 4.471 4.472 -0.001 RESID 59 (D): C 175.085 175.085 175.122 -0.037 RESID 59 (D): CA 57.143 57.143 55.294 1.849 RESID 59 (D): CB 40.513 40.513 41.517 -1.004 RESID 59 (D): H 8.569 8.569 8.653 -0.084 RESID 60 (L): N 125.831 125.831 124.660 1.171 RESID 60 (L): HA 4.624 4.624 4.435 0.189 RESID 60 (L): C 175.696 175.696 175.487 0.209 RESID 60 (L): CA 55.849 55.849 54.604 1.245 RESID 60 (L): CB 43.167 43.167 44.435 -1.268 RESID 60 (L): H 8.686 8.686 8.233 0.453 RESID 61 (G): N 103.452 103.452 104.772 -1.320 RESID 61 (G): C 171.024 171.024 172.052 -1.028 RESID 61 (G): CA 46.548 46.548 45.318 1.230 RESID 61 (G): H 7.371 7.371 7.549 -0.178 RESID 62 (D): N 123.647 123.647 120.094 3.553 RESID 62 (D): HA 5.339 5.339 5.307 0.032 RESID 62 (D): C 173.343 173.343 173.780 -0.437 RESID 62 (D): CA 53.103 53.103 53.685 -0.582 RESID 62 (D): CB 44.155 44.155 45.738 -1.583 RESID 62 (D): H 8.531 8.531 7.944 0.588 RESID 63 (L): N 125.040 125.040 123.832 1.208 RESID 63 (L): HA 5.013 5.013 4.719 0.294 RESID 63 (L): C 174.579 174.579 175.305 -0.726 RESID 63 (L): CA 52.944 52.944 53.732 -0.788 RESID 63 (L): CB 44.403 44.403 44.481 -0.078 RESID 63 (L): H 9.674 9.674 8.944 0.730 RESID 64 (V): N 128.001 128.001 129.074 -1.073 RESID 64 (V): HA 4.429 4.429 4.228 0.202 RESID 64 (V): C 175.506 175.506 175.231 0.275 RESID 64 (V): CA 60.930 60.930 62.072 -1.142 RESID 64 (V): CB 32.657 32.657 30.368 2.289 RESID 64 (V): H 9.380 9.380 9.041 0.339 RESID 65 (V): N 130.035 130.035 129.146 0.889 RESID 65 (V): HA 3.971 3.971 4.023 -0.052 RESID 65 (V): C 173.633 173.633 174.593 -0.960 RESID 65 (V): CA 61.631 61.631 61.590 0.041 RESID 65 (V): CB 31.282 31.282 30.799 0.483 RESID 65 (V): H 8.912 8.912 8.512 0.400 RESID 66 (R): N 124.079 124.079 126.796 -2.717 RESID 66 (R): HA 5.049 5.049 4.663 0.386 RESID 66 (R): C 174.282 174.282 174.334 -0.052 RESID 66 (R): CA 54.517 54.517 54.597 -0.080 RESID 66 (R): CB 34.148 34.148 34.408 -0.260 RESID 66 (R): H 8.679 8.679 9.224 -0.545 RESID 67 (K): N 125.614 125.614 126.242 -0.628 RESID 67 (K): HA 4.449 4.449 4.442 0.007 RESID 67 (K): C 175.724 175.724 176.076 -0.352 RESID 67 (K): CA 55.211 55.211 54.832 0.379 RESID 67 (K): CB 31.952 31.952 31.949 0.003 RESID 67 (K): H 8.728 8.728 8.167 0.561 RESID 68 (E): N 129.498 129.498 125.317 4.181 RESID 68 (E): HA 4.644 4.644 4.279 0.365 RESID 68 (E): C 175.458 175.458 177.562 -2.104 RESID 68 (E): CA 54.342 54.342 55.575 -1.234 RESID 68 (E): CB 31.929 31.929 30.434 1.495 RESID 68 (E): H 8.108 8.108 7.962 0.146 RESID 69 (E): N 120.256 120.256 120.383 -0.127 RESID 69 (E): HA 3.861 3.861 4.115 -0.254 RESID 69 (E): C 177.059 177.059 176.461 0.598 RESID 69 (E): CA 59.739 59.739 58.818 0.921 RESID 69 (E): CB 29.169 29.169 29.657 -0.488 RESID 69 (E): H 8.739 8.739 8.715 0.024 RESID 70 (N): N 113.475 113.475 113.141 0.334 RESID 70 (N): HA 4.857 4.857 4.998 -0.141 RESID 70 (N): C 174.568 174.568 174.001 0.567 RESID 70 (N): CA 51.934 51.934 52.026 -0.092 RESID 70 (N): CB 39.441 39.441 38.720 0.721 RESID 70 (N): H 7.939 7.939 7.911 0.028 RESID 71 (G): N 109.686 109.686 107.355 2.331 RESID 71 (G): C 173.129 173.129 171.955 1.174 RESID 71 (G): CA 44.846 44.846 44.743 0.103 RESID 71 (G): H 8.828 8.828 7.486 1.342 RESID 72 (I): N 121.127 121.127 120.486 0.641 RESID 72 (I): HA 4.843 4.843 4.715 0.128 RESID 72 (I): C 173.362 173.362 173.777 -0.415 RESID 72 (I): CA 59.636 59.636 60.238 -0.602 RESID 72 (I): CB 43.589 43.589 41.424 2.165 RESID 72 (I): H 8.128 8.128 7.881 0.247 RESID 73 (D): N 126.315 126.315 125.673 0.642 RESID 73 (D): HA 5.167 5.167 5.148 0.019 RESID 73 (D): C 174.750 174.750 174.467 0.283 RESID 73 (D): CA 53.162 53.162 52.362 0.800 RESID 73 (D): CB 44.978 44.978 44.899 0.079 RESID 73 (D): H 8.772 8.772 9.089 -0.317 RESID 74 (T): N 113.015 113.015 115.299 -2.284 RESID 74 (T): HA 5.572 5.572 5.211 0.361 RESID 74 (T): C 173.614 173.614 173.413 0.201 RESID 74 (T): CA 58.733 58.733 59.545 -0.812 RESID 74 (T): CB 71.012 71.012 71.498 -0.486 RESID 74 (T): H 8.347 8.347 8.650 -0.303 RESID 75 (G): N 112.492 112.492 109.937 2.555 RESID 75 (G): C 170.952 170.952 172.033 -1.081 RESID 75 (G): CA 44.249 44.249 44.565 -0.316 RESID 75 (G): H 9.259 9.259 8.647 0.612 RESID 76 (L): N 125.155 125.155 125.561 -0.406 RESID 76 (L): HA 4.938 4.938 4.648 0.290 RESID 76 (L): C 174.874 174.874 174.966 -0.092 RESID 76 (L): CA 53.275 53.275 54.524 -1.249 RESID 76 (L): CB 44.888 44.888 42.887 2.001 RESID 76 (L): H 8.686 8.686 8.421 0.265 RESID 77 (N): N 125.999 125.999 125.617 0.382 RESID 77 (N): HA 5.566 5.566 4.984 0.582 RESID 77 (N): C 174.084 174.084 174.081 0.003 RESID 77 (N): CA 51.687 51.687 52.160 -0.473 RESID 77 (N): CB 39.168 39.168 39.504 -0.336 RESID 77 (N): H 9.044 9.044 8.741 0.303 RESID 78 (A): N 127.701 127.701 124.050 3.651 RESID 78 (A): HA 4.802 4.802 4.578 0.224 RESID 78 (A): C 177.648 177.648 177.602 0.046 RESID 78 (A): CA 51.309 51.309 50.783 0.526 RESID 78 (A): CB 20.880 20.880 20.784 0.096 RESID 78 (A): H 8.848 8.848 8.264 0.584 RESID 79 (G): N 114.006 114.006 107.273 6.733 RESID 79 (G): C 175.290 175.290 175.297 -0.007 RESID 79 (G): CA 47.274 47.274 46.188 1.086 RESID 79 (G): H 9.187 9.187 8.911 0.276 RESID 80 (G): N 109.673 109.673 112.683 -3.010 RESID 80 (G): C 173.590 173.590 173.831 -0.241 RESID 80 (G): CA 45.304 45.304 45.090 0.214 RESID 80 (G): H 8.809 8.809 8.134 0.675 RESID 81 (H): N 121.025 121.025 119.108 1.917 RESID 81 (H): HA 4.713 4.713 4.843 -0.130 RESID 81 (H): C 173.845 173.845 173.001 0.844 RESID 81 (H): CA 55.512 55.512 55.592 -0.080 RESID 81 (H): CB 33.293 33.293 32.043 1.250 RESID 81 (H): H 7.960 7.960 7.871 0.089 RESID 82 (S): N 121.145 121.145 121.360 -0.215 RESID 82 (S): HA 5.548 5.548 5.491 0.057 RESID 82 (S): C 173.236 173.236 172.779 0.457 RESID 82 (S): CA 56.764 56.764 57.836 -1.072 RESID 82 (S): CB 64.349 64.349 65.648 -1.299 RESID 82 (S): H 8.219 8.219 8.702 -0.483 RESID 83 (A): N 126.866 126.866 127.103 -0.237 RESID 83 (A): HA 4.502 4.502 4.576 -0.074 RESID 83 (A): C 176.119 176.119 175.421 0.698 RESID 83 (A): CA 51.292 51.292 51.949 -0.657 RESID 83 (A): CB 22.519 22.519 21.253 1.266 RESID 83 (A): H 8.027 8.027 8.704 -0.677 RESID 84 (T): N 117.798 117.798 115.470 2.328 RESID 84 (T): HA 4.202 4.202 4.275 -0.073 RESID 84 (T): C 172.498 172.498 173.776 -1.278 RESID 84 (T): CA 64.824 64.824 64.094 0.730 RESID 84 (T): CB 68.822 68.822 68.562 0.260 RESID 84 (T): H 8.273 8.273 8.168 0.105 RESID 85 (F): N 131.757 131.757 125.073 6.684 RESID 85 (F): HA 4.807 4.807 4.493 0.314 RESID 85 (F): C 176.135 176.135 173.715 2.420 RESID 85 (F): CA 60.023 60.023 58.781 1.242 RESID 85 (F): CB 40.199 40.199 42.467 -2.268 RESID 85 (F): H 9.697 9.697 8.778 0.919 RESID 86 (F): N 111.641 111.641 111.653 -0.012 RESID 86 (F): HA 5.132 5.132 4.714 0.418 RESID 86 (F): C 172.878 172.878 172.582 0.296 RESID 86 (F): CA 57.755 57.755 56.765 0.990 RESID 86 (F): CB 41.420 41.420 40.752 0.668 RESID 86 (F): H 7.519 7.519 7.711 -0.192 RESID 87 (S): N 115.945 115.945 114.775 1.170 RESID 87 (S): HA 5.531 5.531 5.213 0.318 RESID 87 (S): C 172.950 172.950 173.108 -0.158 RESID 87 (S): CA 57.232 57.232 57.573 -0.341 RESID 87 (S): CB 66.926 66.926 66.319 0.608 RESID 87 (S): H 9.398 9.398 8.879 0.519 RESID 88 (L): N 118.674 118.674 120.736 -2.062 RESID 88 (L): HA 5.056 5.056 4.997 0.059 RESID 88 (L): C 175.519 175.519 175.692 -0.173 RESID 88 (L): CA 54.930 54.930 52.952 1.978 RESID 88 (L): CB 44.255 44.255 44.747 -0.492 RESID 88 (L): H 9.123 9.123 8.937 0.186 RESID 89 (E): N 121.094 121.094 119.069 2.025 RESID 89 (E): HA 4.434 4.434 4.404 0.030 RESID 89 (E): C 177.285 177.285 177.890 -0.605 RESID 89 (E): CA 56.055 56.055 55.886 0.169 RESID 89 (E): CB 31.781 31.781 30.305 1.476 RESID 89 (E): H 8.915 8.915 8.707 0.208 RESID 90 (E): N 121.440 121.440 122.341 -0.901 RESID 90 (E): HA 3.971 3.971 3.957 0.014 RESID 90 (E): C 178.731 178.731 178.255 0.476 RESID 90 (E): CA 59.171 59.171 59.622 -0.451 RESID 90 (E): CB 29.604 29.604 29.644 -0.040 RESID 90 (E): H 8.447 8.447 8.521 -0.074 RESID 91 (E): N 115.741 115.741 117.467 -1.726 RESID 91 (E): HA 4.169 4.169 4.215 -0.046 RESID 91 (E): C 176.817 176.817 177.398 -0.581 RESID 91 (E): CA 58.878 58.878 58.291 0.587 RESID 91 (E): CB 29.299 29.299 29.477 -0.178 RESID 91 (E): H 9.053 9.053 8.612 0.441 RESID 92 (V): N 117.758 117.758 116.981 0.777 RESID 92 (V): HA 4.324 4.324 4.194 0.130 RESID 92 (V): C 175.784 175.784 176.950 -1.166 RESID 92 (V): CA 61.604 61.604 62.468 -0.864 RESID 92 (V): CB 33.306 33.306 32.368 0.938 RESID 92 (V): H 7.785 7.785 7.913 -0.128 RESID 93 (V): N 121.965 121.965 119.384 2.581 RESID 93 (V): HA 3.305 3.305 3.809 -0.504 RESID 93 (V): C 176.584 176.584 176.683 -0.099 RESID 93 (V): CA 67.814 67.814 66.692 1.122 RESID 93 (V): CB 31.254 31.254 30.954 0.300 RESID 93 (V): H 7.630 7.630 7.599 0.031 RESID 94 (N): N 116.840 116.840 114.541 2.299 RESID 94 (N): HA 4.395 4.395 4.629 -0.234 RESID 94 (N): C 178.056 178.056 176.582 1.474 RESID 94 (N): CA 56.808 56.808 54.370 2.438 RESID 94 (N): CB 37.422 37.422 38.573 -1.151 RESID 94 (N): H 8.662 8.662 8.485 0.177 RESID 95 (N): N 119.903 119.903 120.063 -0.160 RESID 95 (N): HA 4.573 4.573 4.430 0.143 RESID 95 (N): C 176.018 176.018 177.081 -1.063 RESID 95 (N): CA 56.115 56.115 55.786 0.329 RESID 95 (N): CB 39.008 39.008 38.126 0.882 RESID 95 (N): H 8.364 8.364 7.812 0.552 RESID 96 (F): N 120.574 120.574 120.984 -0.410 RESID 96 (F): HA 3.436 3.436 4.283 -0.847 RESID 96 (F): C 175.391 175.391 176.965 -1.574 RESID 96 (F): CA 61.168 61.168 61.272 -0.104 RESID 96 (F): CB 39.263 39.263 39.251 0.012 RESID 96 (F): H 8.781 8.781 8.846 -0.065 RESID 97 (V): N 116.641 116.641 118.670 -2.029 RESID 97 (V): HA 3.078 3.078 3.300 -0.222 RESID 97 (V): C 177.328 177.328 177.946 -0.618 RESID 97 (V): CA 66.882 66.882 66.326 0.556 RESID 97 (V): CB 31.674 31.674 31.188 0.486 RESID 97 (V): H 8.112 8.112 7.984 0.128 RESID 98 (K): N 118.744 118.744 119.151 -0.407 RESID 98 (K): HA 3.829 3.829 4.025 -0.196 RESID 98 (K): C 178.458 178.458 178.965 -0.507 RESID 98 (K): CA 59.464 59.464 59.694 -0.230 RESID 98 (K): CB 32.862 32.862 32.735 0.127 RESID 98 (K): H 7.205 7.205 7.418 -0.213 RESID 99 (V): N 117.524 117.524 115.891 1.633 RESID 99 (V): HA 3.542 3.542 4.012 -0.470 RESID 99 (V): C 179.869 179.869 176.883 2.986 RESID 99 (V): CA 65.258 65.258 64.754 0.504 RESID 99 (V): CB 30.946 30.946 30.734 0.212 RESID 99 (V): H 8.801 8.801 7.920 0.881 RESID 100 (M): N 118.084 118.084 118.721 -0.637 RESID 100 (M): HA 4.363 4.363 4.648 -0.285 RESID 100 (M): C 173.419 173.419 174.992 -1.573 RESID 100 (M): CA 54.871 54.871 55.841 -0.970 RESID 100 (M): CB 30.403 30.403 32.837 -2.434 RESID 100 (M): H 7.936 7.936 7.655 0.281 RESID 101 (T): N 98.633 98.633 109.101 -10.468 RESID 101 (T): HA 4.481 4.481 4.481 0.000 RESID 101 (T): C 175.633 175.633 175.075 0.558 RESID 101 (T): CA 61.276 61.276 62.931 -1.655 RESID 101 (T): CB 71.116 71.116 70.897 0.219 RESID 101 (T): H 6.872 6.872 7.628 -0.756 RESID 102 (E): N 116.446 116.446 121.011 -4.565 RESID 102 (E): HA 4.511 4.511 4.526 -0.015 RESID 102 (E): C 177.524 177.524 176.119 1.405 RESID 102 (E): CA 56.440 56.440 55.885 0.555 RESID 102 (E): CB 32.670 32.670 32.941 -0.271 RESID 102 (E): H 8.012 8.012 8.475 -0.463 RESID 103 (G): N 110.008 110.008 107.934 2.074 RESID 103 (G): C 172.048 172.048 173.447 -1.399 RESID 103 (G): CA 43.366 43.366 45.154 -1.788 RESID 103 (G): H 7.662 7.662 7.492 0.170 RESID 104 (G): N 108.338 108.338 106.092 2.246 RESID 104 (G): C 171.098 171.098 171.113 -0.015 RESID 104 (G): CA 44.777 44.777 45.114 -0.337 RESID 104 (G): H 7.945 7.945 7.808 0.137 RESID 105 (S): N 115.693 115.693 116.192 -0.499 RESID 105 (S): HA 5.830 5.830 5.312 0.518 RESID 105 (S): C 173.498 173.498 172.979 0.519 RESID 105 (S): CA 56.368 56.368 57.764 -1.396 RESID 105 (S): CB 66.417 66.417 64.606 1.811 RESID 105 (S): H 8.380 8.380 7.713 0.667 RESID 106 (F): N 118.465 118.465 123.037 -4.572 RESID 106 (F): HA 4.910 4.910 4.863 0.047 RESID 106 (F): C 171.435 171.435 174.119 -2.684 RESID 106 (F): CA 55.978 55.978 55.961 0.018 RESID 106 (F): CB 41.362 41.362 42.852 -1.490 RESID 106 (F): H 8.668 8.668 8.388 0.280 RESID 107 (K): N 120.523 120.523 120.787 -0.264 RESID 107 (K): HA 4.305 4.305 4.980 -0.675 RESID 107 (K): C 176.182 176.182 177.230 -1.048 RESID 107 (K): CA 55.728 55.728 55.868 -0.140 RESID 107 (K): CB 33.773 33.773 33.539 0.234 RESID 107 (K): H 8.170 8.170 8.581 -0.411 RESID 108 (T): N 114.065 114.065 112.170 1.895 RESID 108 (T): HA 4.488 4.488 4.869 -0.381 RESID 108 (T): C 173.924 173.924 175.147 -1.223 RESID 108 (T): CA 60.806 60.806 59.604 1.202 RESID 108 (T): CB 70.606 70.606 72.878 -2.272 RESID 108 (T): H 7.717 7.717 8.549 -0.832 RESID 109 (S): N 117.669 117.669 117.082 0.587 RESID 109 (S): HA 4.538 4.538 4.314 0.224 RESID 109 (S): C 176.265 176.265 174.990 1.275 RESID 109 (S): CA 59.684 59.684 60.932 -1.248 RESID 109 (S): CB 62.627 62.627 63.623 -0.996 RESID 109 (S): H 9.025 9.025 8.506 0.519 RESID 110 (L): N 122.502 122.502 119.732 2.770 RESID 110 (L): HA 4.663 4.663 5.006 -0.343 RESID 110 (L): C 174.426 174.426 174.784 -0.358 RESID 110 (L): CA 54.712 54.712 54.370 0.342 RESID 110 (L): CB 46.991 46.991 47.290 -0.299 RESID 110 (L): H 7.206 7.206 8.065 -0.859 RESID 111 (Y): N 122.846 122.846 119.426 3.420 RESID 111 (Y): HA 4.512 4.512 4.908 -0.396 RESID 111 (Y): C 173.016 173.016 173.843 -0.827 RESID 111 (Y): CA 58.230 58.230 57.807 0.423 RESID 111 (Y): CB 41.621 41.621 40.823 0.798 RESID 111 (Y): H 8.464 8.464 8.240 0.224 RESID 112 (Y): N 124.215 124.215 127.481 -3.266 RESID 112 (Y): HA 4.479 4.479 4.640 -0.161 RESID 112 (Y): C 176.308 176.308 176.546 -0.238 RESID 112 (Y): CA 58.645 58.645 58.729 -0.084 RESID 112 (Y): CB 40.248 40.248 39.953 0.296 RESID 112 (Y): H 7.800 7.800 8.145 -0.345 RESID 113 (G): N 105.222 105.222 106.475 -1.253 RESID 113 (G): C 171.965 171.965 173.582 -1.617 RESID 113 (G): CA 45.855 45.855 44.601 1.254 RESID 113 (G): H 6.798 6.798 7.451 -0.653 RESID 114 (Y): N 121.683 121.683 122.298 -0.615 RESID 114 (Y): HA 4.847 4.847 4.501 0.346 RESID 114 (Y): C 175.281 175.281 177.244 -1.963 RESID 114 (Y): CA 55.035 55.035 58.128 -3.093 RESID 114 (Y): CB 40.789 40.789 39.790 0.999 RESID 114 (Y): H 8.778 8.778 8.529 0.249 RESID 115 (K): N 119.987 119.987 124.764 -4.777 RESID 115 (K): HA 3.708 3.708 4.019 -0.311 RESID 115 (K): C 175.405 175.405 175.451 -0.046 RESID 115 (K): CA 58.829 58.829 56.447 2.382 RESID 115 (K): CB 33.096 33.096 29.477 3.619 RESID 115 (K): H 5.401 5.401 7.766 -2.365 RESID 116 (E): N 117.051 117.051 118.816 -1.765 RESID 116 (E): HA 4.346 4.346 4.481 -0.135 RESID 116 (E): C 176.393 176.393 174.934 1.459 RESID 116 (E): CA 56.627 56.627 55.992 0.635 RESID 116 (E): CB 29.883 29.883 31.740 -1.857 RESID 116 (E): H 7.583 7.583 8.272 -0.689 RESID 117 (E): N 120.060 120.060 117.228 2.832 RESID 117 (E): C 178.366 178.366 176.353 2.013 RESID 117 (E): CA 57.015 57.015 54.497 2.518 RESID 117 (E): CB 32.376 32.376 32.006 0.370 RESID 117 (E): H 8.047 8.047 7.473 0.574 RESID 118 (Q): N 121.938 121.938 118.818 3.120 RESID 118 (Q): HA 3.957 3.957 4.320 -0.363 RESID 118 (Q): C 177.462 177.462 177.982 -0.520 RESID 118 (Q): CA 59.145 59.145 58.573 0.572 RESID 118 (Q): CB 28.005 28.005 29.144 -1.139 RESID 118 (Q): H 8.911 8.911 8.346 0.565 RESID 119 (S): N 113.126 113.126 115.049 -1.923 RESID 119 (S): HA 4.057 4.057 4.322 -0.265 RESID 119 (S): C 175.998 175.998 175.954 0.044 RESID 119 (S): CA 59.581 59.581 61.172 -1.591 RESID 119 (S): CB 64.139 64.139 62.423 1.716 RESID 119 (S): H 8.433 8.433 8.387 0.046 RESID 120 (V): N 123.203 123.203 121.262 1.941 RESID 120 (V): HA 4.023 4.023 4.109 -0.086 RESID 120 (V): C 175.262 175.262 176.889 -1.627 RESID 120 (V): CA 65.339 65.339 64.213 1.125 RESID 120 (V): CB 32.011 32.011 31.151 0.860 RESID 120 (V): H 7.206 7.206 8.240 -1.034 RESID 121 (I): N 117.668 117.668 119.383 -1.715 RESID 121 (I): HA 4.016 4.016 3.839 0.177 RESID 121 (I): C 177.206 177.206 177.523 -0.317 RESID 121 (I): CA 63.076 63.076 63.845 -0.769 RESID 121 (I): CB 37.180 37.180 38.076 -0.896 RESID 121 (I): H 7.088 7.088 7.704 -0.616 RESID 122 (N): N 114.907 114.907 113.986 0.921 RESID 122 (N): HA 4.958 4.958 4.969 -0.011 RESID 122 (N): C 176.159 176.159 174.963 1.196 RESID 122 (N): CA 54.155 54.155 52.889 1.266 RESID 122 (N): CB 41.071 41.071 41.855 -0.784 RESID 122 (N): H 8.628 8.628 7.741 0.887 RESID 123 (G): N 110.203 110.203 108.885 1.318 RESID 123 (G): C 173.332 173.332 173.077 0.255 RESID 123 (G): CA 44.598 44.598 44.484 0.114 RESID 123 (G): H 8.201 8.201 8.187 0.014 RESID 124 (I): N 117.657 117.657 122.455 -4.798 RESID 124 (I): HA 4.391 4.391 4.143 0.248 RESID 124 (I): C 175.895 175.895 175.536 0.359 RESID 124 (I): CA 59.987 59.987 60.442 -0.455 RESID 124 (I): CB 41.246 41.246 38.869 2.377 RESID 124 (I): H 8.697 8.697 8.132 0.565 RESID 125 (Q): N 125.464 125.464 126.654 -1.190 RESID 125 (Q): HA 4.716 4.716 4.358 0.358 RESID 125 (Q): C 176.524 176.524 176.214 0.310 RESID 125 (Q): CA 55.350 55.350 56.313 -0.963 RESID 125 (Q): CB 30.532 30.532 29.315 1.217 RESID 125 (Q): H 8.692 8.692 8.610 0.082 RESID 126 (N): N 116.781 116.781 114.928 1.853 RESID 126 (N): HA 4.782 4.782 4.384 0.398 RESID 126 (N): C 174.174 174.174 174.645 -0.471 RESID 126 (N): CA 54.159 54.159 54.508 -0.349 RESID 126 (N): CB 37.012 37.012 37.200 -0.188 RESID 126 (N): H 7.926 7.926 8.569 -0.643 RESID 127 (K): N 118.761 118.761 121.144 -2.383 RESID 127 (K): HA 4.025 4.025 4.173 -0.148 RESID 127 (K): C 176.391 176.391 175.780 0.611 RESID 127 (K): CA 56.058 56.058 56.461 -0.403 RESID 127 (K): CB 33.075 33.075 33.280 -0.205 RESID 127 (K): H 7.157 7.157 7.571 -0.414 RESID 128 (E): N 132.000 132.000 126.353 5.647 RESID 128 (E): HA 4.391 4.391 4.258 0.133 RESID 128 (E): C 174.446 174.446 175.575 -1.129 RESID 128 (E): CA 56.031 56.031 56.345 -0.314 RESID 128 (E): CB 30.573 30.573 30.148 0.425 RESID 128 (E): H 8.981 8.981 8.584 0.397 RESID 129 (I): N 129.425 129.425 127.544 1.881 RESID 129 (I): HA 4.120 4.120 4.217 -0.097 RESID 129 (I): C 173.679 173.679 174.494 -0.815 RESID 129 (I): CA 58.593 58.593 58.752 -0.159 RESID 129 (I): CB 36.372 36.372 38.787 -2.415 RESID 129 (I): H 8.605 8.605 8.705 -0.100 RESID 130 (I): N 126.991 126.991 129.450 -2.459 RESID 130 (I): HA 4.685 4.685 4.597 0.088 RESID 130 (I): C 176.952 176.952 175.865 1.087 RESID 130 (I): CA 59.918 59.918 60.219 -0.301 RESID 130 (I): CB 39.603 39.603 38.220 1.383 RESID 130 (I): H 8.333 8.333 8.884 -0.551 RESID 131 (T): N 118.698 118.698 120.138 -1.440 RESID 131 (T): HA 5.903 5.903 5.432 0.471 RESID 131 (T): C 174.733 174.733 174.703 0.030 RESID 131 (T): CA 58.391 58.391 59.968 -1.577 RESID 131 (T): CB 71.169 71.169 70.553 0.616 RESID 131 (T): H 9.556 9.556 8.732 0.824 RESID 132 (K): N 119.340 119.340 119.805 -0.465 RESID 132 (K): HA 4.711 4.711 4.711 -0.000 RESID 132 (K): C 174.454 174.454 174.533 -0.079 RESID 132 (K): CA 54.841 54.841 55.088 -0.247 RESID 132 (K): CB 36.059 36.059 35.649 0.410 RESID 132 (K): H 8.986 8.986 8.782 0.204 RESID 133 (I): N 122.404 122.404 124.677 -2.273 RESID 133 (I): HA 5.053 5.053 4.663 0.390 RESID 133 (I): C 176.527 176.527 176.263 0.264 RESID 133 (I): CA 61.252 61.252 61.573 -0.321 RESID 133 (I): CB 38.328 38.328 38.377 -0.049 RESID 133 (I): H 8.560 8.560 8.709 -0.149 RESID 134 (E): N 128.438 128.438 128.382 0.056 RESID 134 (E): HA 4.727 4.727 4.659 0.068 RESID 134 (E): C 174.467 174.467 175.147 -0.680 RESID 134 (E): CA 54.922 54.922 54.936 -0.014 RESID 134 (E): CB 34.668 34.668 33.523 1.145 RESID 134 (E): H 9.412 9.412 8.801 0.611 RESID 135 (K): N 123.027 123.027 126.005 -2.978 RESID 135 (K): HA 4.957 4.957 4.630 0.327 RESID 135 (K): C 176.433 176.433 176.506 -0.073 RESID 135 (K): CA 55.789 55.789 56.972 -1.183 RESID 135 (K): CB 33.535 33.535 32.930 0.605 RESID 135 (K): H 8.790 8.790 8.725 0.065 RESID 136 (I): N 125.979 125.979 127.957 -1.978 RESID 136 (I): HA 4.059 4.059 4.261 -0.202 RESID 136 (I): C 175.979 175.979 175.456 0.523 RESID 136 (I): CA 61.403 61.403 60.633 0.770 RESID 136 (I): CB 39.308 39.308 37.373 1.935 RESID 136 (I): H 9.023 9.023 8.916 0.107 RESID 137 (D): N 128.442 128.442 126.999 1.443 RESID 137 (D): HA 4.285 4.285 4.359 -0.074 RESID 137 (D): C 176.425 176.425 176.420 0.005 RESID 137 (D): CA 55.459 55.459 55.542 -0.083 RESID 137 (D): CB 39.833 39.833 40.273 -0.440 RESID 137 (D): H 9.394 9.394 9.218 0.176 RESID 138 (G): N 102.670 102.670 103.992 -1.322 RESID 138 (G): C 173.883 173.883 174.557 -0.674 RESID 138 (G): CA 45.635 45.635 45.000 0.635 RESID 138 (G): H 8.532 8.532 8.028 0.504 RESID 139 (T): N 118.157 118.157 120.439 -2.282 RESID 139 (T): HA 4.536 4.536 4.390 0.146 RESID 139 (T): C 172.950 172.950 173.829 -0.879 RESID 139 (T): CA 61.600 61.600 63.818 -2.218 RESID 139 (T): CB 71.414 71.414 69.217 2.197 RESID 139 (T): H 7.813 7.813 7.818 -0.005 RESID 140 (E): N 123.684 123.684 128.435 -4.751 RESID 140 (E): HA 4.419 4.419 4.275 0.144 RESID 140 (E): C 175.667 175.667 175.314 0.353 RESID 140 (E): CA 57.859 57.859 57.002 0.857 RESID 140 (E): CB 31.315 31.315 29.612 1.703 RESID 140 (E): H 8.806 8.806 8.787 0.019 RESID 141 (Y): N 123.889 123.889 123.685 0.204 RESID 141 (Y): HA 4.773 4.773 5.249 -0.476 RESID 141 (Y): C 174.941 174.941 175.463 -0.522 RESID 141 (Y): CA 57.473 57.473 57.486 -0.013 RESID 141 (Y): CB 41.317 41.317 42.027 -0.710 RESID 141 (Y): H 9.458 9.458 8.922 0.536 RESID 142 (I): N 122.580 122.580 120.858 1.722 RESID 142 (I): HA 4.879 4.879 5.146 -0.267 RESID 142 (I): C 175.246 175.246 174.395 0.851 RESID 142 (I): CA 57.969 57.969 58.777 -0.808 RESID 142 (I): CB 37.954 37.954 42.248 -4.294 RESID 142 (I): H 9.181 9.181 9.138 0.043 RESID 143 (T): N 118.894 118.894 120.122 -1.228 RESID 143 (T): HA 5.959 5.959 5.118 0.841 RESID 143 (T): C 174.140 174.140 173.228 0.912 RESID 143 (T): CA 58.448 58.448 59.333 -0.885 RESID 143 (T): CB 71.840 71.840 72.015 -0.175 RESID 143 (T): H 9.312 9.312 9.055 0.257 RESID 144 (F): N 113.633 113.633 116.178 -2.545 RESID 144 (F): HA 5.289 5.289 5.512 -0.223 RESID 144 (F): C 173.728 173.728 174.502 -0.774 RESID 144 (F): CA 56.725 56.725 55.872 0.853 RESID 144 (F): CB 41.335 41.335 42.228 -0.893 RESID 144 (F): H 8.548 8.548 7.542 1.006 RESID 145 (S): N 114.684 114.684 116.849 -2.165 RESID 145 (S): HA 5.515 5.515 4.672 0.843 RESID 145 (S): C 174.934 174.934 175.019 -0.085 RESID 145 (S): CA 57.356 57.356 57.434 -0.078 RESID 145 (S): CB 65.118 65.118 63.029 2.089 RESID 145 (S): H 8.425 8.425 8.160 0.265 RESID 146 (G): N 111.303 111.303 112.830 -1.527 RESID 146 (G): C 173.182 173.182 173.718 -0.536 RESID 146 (G): CA 43.956 43.956 43.911 0.045 RESID 146 (G): H 9.069 9.069 8.196 0.873 RESID 147 (D): N 127.236 127.236 119.677 7.559 RESID 147 (D): HA 4.932 4.932 4.631 0.301 RESID 147 (D): C 175.280 175.280 176.492 -1.212 RESID 147 (D): CA 52.141 52.141 54.093 -1.952 RESID 147 (D): CB 45.216 45.216 42.786 2.430 RESID 147 (D): H 10.227 10.227 8.266 1.961 RESID 148 (K): N 118.854 118.854 120.361 -1.507 RESID 148 (K): HA 4.443 4.443 4.642 -0.199 RESID 148 (K): C 176.246 176.246 177.404 -1.158 RESID 148 (K): CA 56.733 56.733 56.990 -0.257 RESID 148 (K): CB 33.737 33.737 32.384 1.353 RESID 148 (K): H 8.313 8.313 8.344 -0.031 RESID 149 (I): N 122.932 122.932 121.150 1.782 RESID 149 (I): HA 4.291 4.291 4.340 -0.049 RESID 149 (I): C 177.632 177.632 175.510 2.122 RESID 149 (I): CA 59.410 59.410 60.168 -0.758 RESID 149 (I): CB 37.690 37.690 38.594 -0.904 RESID 149 (I): H 8.252 8.252 8.035 0.217 RESID 150 (K): N 128.757 128.757 118.598 10.159 RESID 150 (K): HA 3.986 3.986 4.404 -0.418 RESID 150 (K): C 176.862 176.862 177.440 -0.578 RESID 150 (K): CA 58.351 58.351 56.830 1.521 RESID 150 (K): CB 32.996 32.996 32.998 -0.002 RESID 150 (K): H 8.880 8.880 8.291 0.589 RESID 151 (N): N 117.661 117.661 117.905 -0.244 RESID 151 (N): HA 4.463 4.463 4.823 -0.360 RESID 151 (N): C 174.654 174.654 174.514 0.140 RESID 151 (N): CA 54.591 54.591 54.055 0.536 RESID 151 (N): CB 37.578 37.578 38.864 -1.286 RESID 151 (N): H 9.036 9.036 8.507 0.529 RESID 152 (S): N 112.891 112.891 113.221 -0.330 RESID 152 (S): HA 4.697 4.697 4.606 0.091 RESID 152 (S): C 175.168 175.168 174.364 0.804 RESID 152 (S): CA 57.309 57.309 57.969 -0.660 RESID 152 (S): CB 64.910 64.910 65.558 -0.648 RESID 152 (S): H 7.879 7.879 7.458 0.421 RESID 153 (G): N 112.014 112.014 109.188 2.826 RESID 153 (G): C 174.526 174.526 174.033 0.493 RESID 153 (G): CA 46.764 46.764 45.268 1.496 RESID 153 (G): H 8.666 8.666 8.597 0.069 RESID 154 (D): N 120.149 120.149 119.542 0.607 RESID 154 (D): HA 4.523 4.523 4.248 0.275 RESID 154 (D): C 175.522 175.522 174.898 0.624 RESID 154 (D): CA 54.241 54.241 55.271 -1.030 RESID 154 (D): CB 40.872 40.872 39.765 1.107 RESID 154 (D): H 8.466 8.466 8.200 0.266 RESID 155 (K): N 120.808 120.808 117.060 3.748 RESID 155 (K): HA 4.328 4.328 4.504 -0.176 RESID 155 (K): C 175.608 175.608 175.855 -0.247 RESID 155 (K): CA 56.149 56.149 55.117 1.032 RESID 155 (K): CB 33.722 33.722 33.733 -0.011 RESID 155 (K): H 7.734 7.734 7.939 -0.205 RESID 156 (V): N 116.562 116.562 114.923 1.639 RESID 156 (V): HA 4.750 4.750 4.687 0.063 RESID 156 (V): C 175.889 175.889 175.823 0.066 RESID 156 (V): CA 59.173 59.173 59.235 -0.062 RESID 156 (V): CB 34.912 34.912 32.605 2.308 RESID 156 (V): H 7.950 7.950 8.369 -0.419 RESID 157 (A): N 125.977 125.977 127.390 -1.413 RESID 157 (A): HA 4.167 4.167 4.211 -0.044 RESID 157 (A): C 176.522 176.522 176.354 0.168 RESID 157 (A): CA 52.288 52.288 52.030 0.258 RESID 157 (A): CB 20.406 20.406 19.112 1.294 RESID 157 (A): H 7.906 7.906 8.875 -0.969 RESID 158 (E): N 120.197 120.197 124.592 -4.395 RESID 158 (E): HA 4.903 4.903 5.251 -0.348 RESID 158 (E): C 173.637 173.637 175.500 -1.863 RESID 158 (E): CA 56.047 56.047 54.476 1.571 RESID 158 (E): CB 35.003 35.003 33.308 1.695 RESID 158 (E): H 7.937 7.937 8.082 -0.145 RESID 159 (Y): N 118.334 118.334 120.953 -2.619 RESID 159 (Y): HA 5.565 5.565 5.311 0.254 RESID 159 (Y): C 174.450 174.450 174.040 0.410 RESID 159 (Y): CA 57.720 57.720 56.579 1.141 RESID 159 (Y): CB 43.959 43.959 43.440 0.519 RESID 159 (Y): H 8.459 8.459 7.735 0.724 RESID 160 (A): N 118.556 118.556 121.134 -2.578 RESID 160 (A): HA 5.504 5.504 5.280 0.224 RESID 160 (A): C 176.345 176.345 175.257 1.088 RESID 160 (A): CA 50.694 50.694 50.538 0.156 RESID 160 (A): CB 22.957 22.957 21.979 0.978 RESID 160 (A): H 8.280 8.280 9.011 -0.731 RESID 161 (I): N 120.632 120.632 122.471 -1.839 RESID 161 (I): HA 4.499 4.499 4.630 -0.131 RESID 161 (I): C 174.583 174.583 175.507 -0.924 RESID 161 (I): CA 60.379 60.379 59.752 0.627 RESID 161 (I): CB 43.741 43.741 42.718 1.023 RESID 161 (I): H 9.219 9.219 9.076 0.143 RESID 162 (S): N 124.538 124.538 122.994 1.544 RESID 162 (S): HA 3.306 3.306 3.752 -0.446 RESID 162 (S): C 175.098 175.098 175.674 -0.576 RESID 162 (S): CA 59.065 59.065 58.717 0.348 RESID 162 (S): CB 62.811 62.811 61.724 1.087 RESID 162 (S): H 9.562 9.562 8.863 0.699 RESID 163 (L): N 130.239 130.239 128.538 1.701 RESID 163 (L): HA 4.091 4.091 3.991 0.100 RESID 163 (L): C 178.459 178.459 178.120 0.339 RESID 163 (L): CA 57.766 57.766 57.936 -0.170 RESID 163 (L): CB 42.654 42.654 42.101 0.553 RESID 163 (L): H 8.248 8.248 7.919 0.329 RESID 164 (E): N 118.517 118.517 117.235 1.282 RESID 164 (E): HA 3.839 3.839 3.899 -0.060 RESID 164 (E): C 179.254 179.254 177.871 1.383 RESID 164 (E): CA 59.285 59.285 59.019 0.266 RESID 164 (E): CB 29.291 29.291 29.226 0.065 RESID 164 (E): H 8.652 8.652 7.766 0.886 RESID 165 (E): N 117.450 117.450 117.716 -0.266 RESID 165 (E): HA 3.904 3.904 4.113 -0.209 RESID 165 (E): C 179.324 179.324 178.905 0.419 RESID 165 (E): CA 59.294 59.294 57.591 1.703 RESID 165 (E): CB 30.232 30.232 30.004 0.228 RESID 165 (E): H 7.339 7.339 7.584 -0.245 RESID 166 (L): N 120.525 120.525 120.818 -0.293 RESID 166 (L): HA 3.781 3.781 3.918 -0.137 RESID 166 (L): C 178.581 178.581 179.067 -0.486 RESID 166 (L): CA 58.558 58.558 58.026 0.532 RESID 166 (L): CB 41.547 41.547 41.802 -0.255 RESID 166 (L): H 7.582 7.582 8.062 -0.480 RESID 167 (K): N 118.242 118.242 117.461 0.781 RESID 167 (K): HA 3.701 3.701 3.853 -0.152 RESID 167 (K): C 178.673 178.673 177.986 0.687 RESID 167 (K): CA 60.131 60.131 59.284 0.847 RESID 167 (K): CB 32.475 32.475 32.106 0.368 RESID 167 (K): H 8.759 8.759 7.878 0.881 RESID 168 (K): N 115.185 115.185 115.723 -0.538 RESID 168 (K): HA 3.900 3.900 4.025 -0.125 RESID 168 (K): C 176.750 176.750 177.001 -0.251 RESID 168 (K): CA 58.332 58.332 57.620 0.712 RESID 168 (K): CB 32.509 32.509 32.307 0.202 RESID 168 (K): H 7.492 7.492 7.442 0.050 RESID 169 (N): N 113.491 113.491 115.139 -1.648 RESID 169 (N): HA 4.272 4.272 4.320 -0.048 RESID 169 (N): C 174.680 174.680 175.131 -0.451 RESID 169 (N): CA 54.678 54.678 53.496 1.182 RESID 169 (N): CB 40.335 40.335 39.292 1.043 RESID 169 (N): H 6.740 6.740 7.666 -0.926 RESID 170 (L): N 119.584 119.584 120.292 -0.708 RESID 170 (L): HA 4.107 4.107 4.469 -0.362 RESID 170 (L): C 173.992 173.992 175.874 -1.882 RESID 170 (L): CA 54.219 54.219 54.844 -0.625 RESID 170 (L): CB 41.488 41.488 42.241 -0.753 RESID 170 (L): H 7.686 7.686 7.364 0.322 N HA C CA CB H RESID 23 (H): -3.588 -0.836 1.256 1.594 -1.698 -0.226 RESID 24 (T): 2.891 -0.304 0.214 -0.120 -0.491 0.592 RESID 25 (S): -2.027 -0.123 0.140 -0.222 0.128 0.030 RESID 26 (Y): 1.741 -0.193 1.910 1.726 -0.875 -0.021 RESID 27 (D): 0.792 -0.079 1.301 0.355 -1.096 -0.457 RESID 28 (E): 1.211 -0.240 1.695 1.015 -1.013 -0.034 RESID 29 (Q): -3.379 -0.162 0.405 -0.014 -0.202 -0.198 RESID 30 (S): -0.515 -0.242 0.269 0.801 0.733 -0.241 RESID 31 (S): -3.456 -0.381 0.679 0.919 -0.293 0.019 RESID 32 (G): 1.446 ----- 0.648 0.470 ----- 0.030 RESID 33 (E): -4.529 -0.030 -0.512 -0.132 0.229 -0.275 RESID 34 (S): -0.532 0.203 -0.034 -0.789 0.589 -0.340 RESID 35 (K): 2.896 -0.051 0.297 0.294 0.400 0.498 RESID 36 (V): -1.892 -0.006 0.537 -0.482 2.812 0.291 RESID 37 (K): -0.563 -0.363 0.355 1.178 -1.796 0.681 RESID 38 (K): 3.379 -0.002 0.113 -0.104 0.853 0.075 RESID 39 (I): -0.124 -0.050 -1.303 0.394 -1.362 -0.088 RESID 40 (E): 1.743 0.123 -2.295 -2.299 2.007 0.411 RESID 41 (F): 0.947 0.343 -4.220 -1.531 1.003 -0.341 RESID 42 (S): 1.019 0.292 0.121 -1.767 0.774 0.858 RESID 43 (K): 4.976 0.437 0.087 0.700 -1.396 0.219 RESID 44 (F): 3.778 0.086 -1.393 -0.485 0.157 -0.304 RESID 45 (T): -1.349 0.253 0.123 -0.369 0.191 0.142 RESID 46 (V): -0.743 0.200 -0.451 -0.787 0.468 0.540 RESID 47 (K): 1.668 0.465 0.305 -0.756 -0.479 0.484 RESID 48 (I): 0.682 0.574 -0.028 -1.421 1.270 0.818 RESID 49 (K): 0.766 -0.017 0.606 1.058 0.944 0.260 RESID 50 (N): -0.855 0.374 -0.108 -0.661 -0.012 -0.053 RESID 51 (K): 0.210 0.023 1.213 -0.415 0.829 -0.909 RESID 52 (D): -1.630 -0.018 0.239 -1.615 -1.153 0.088 RESID 53 (K): -1.116 -0.052 -0.332 0.439 -0.211 -0.226 RESID 54 (S): 3.193 0.022 -1.188 0.457 0.466 0.366 RESID 55 (G): -0.553 ----- 0.510 -0.092 ----- 0.078 RESID 56 (N): 3.747 0.129 0.695 0.864 -0.421 0.759 RESID 57 (W): 0.174 -0.190 0.218 0.581 0.232 0.203 RESID 58 (T): -0.869 0.003 -0.372 -0.149 -0.176 0.459 RESID 59 (D): -1.513 -0.001 -0.037 1.849 -1.004 -0.084 RESID 60 (L): 1.171 0.189 0.209 1.245 -1.268 0.453 RESID 61 (G): -1.320 ----- -1.028 1.230 ----- -0.178 RESID 62 (D): 3.553 0.032 -0.437 -0.582 -1.583 0.588 RESID 63 (L): 1.208 0.294 -0.726 -0.788 -0.078 0.730 RESID 64 (V): -1.073 0.202 0.275 -1.142 2.289 0.339 RESID 65 (V): 0.889 -0.052 -0.960 0.041 0.483 0.400 RESID 66 (R): -2.717 0.386 -0.052 -0.080 -0.260 -0.545 RESID 67 (K): -0.628 0.007 -0.352 0.379 0.003 0.561 RESID 68 (E): 4.181 0.365 -2.104 -1.234 1.495 0.146 RESID 69 (E): -0.127 -0.254 0.598 0.921 -0.488 0.024 RESID 70 (N): 0.334 -0.141 0.567 -0.092 0.721 0.028 RESID 71 (G): 2.331 ----- 1.174 0.103 ----- 1.342 RESID 72 (I): 0.641 0.128 -0.415 -0.602 2.165 0.247 RESID 73 (D): 0.642 0.019 0.283 0.800 0.079 -0.317 RESID 74 (T): -2.284 0.361 0.201 -0.812 -0.486 -0.303 RESID 75 (G): 2.555 ----- -1.081 -0.316 ----- 0.612 RESID 76 (L): -0.406 0.290 -0.092 -1.249 2.001 0.265 RESID 77 (N): 0.382 0.582 0.003 -0.473 -0.336 0.303 RESID 78 (A): 3.651 0.224 0.046 0.526 0.096 0.584 RESID 79 (G): 6.733 ----- -0.007 1.086 ----- 0.276 RESID 80 (G): -3.010 ----- -0.241 0.214 ----- 0.675 RESID 81 (H): 1.917 -0.130 0.844 -0.080 1.250 0.089 RESID 82 (S): -0.215 0.057 0.457 -1.072 -1.299 -0.483 RESID 83 (A): -0.237 -0.074 0.698 -0.657 1.266 -0.677 RESID 84 (T): 2.328 -0.073 -1.278 0.730 0.260 0.105 RESID 85 (F): 6.684 0.314 2.420 1.242 -2.268 0.919 RESID 86 (F): -0.012 0.418 0.296 0.990 0.668 -0.192 RESID 87 (S): 1.170 0.318 -0.158 -0.341 0.608 0.519 RESID 88 (L): -2.062 0.059 -0.173 1.978 -0.492 0.186 RESID 89 (E): 2.025 0.030 -0.605 0.169 1.476 0.208 RESID 90 (E): -0.901 0.014 0.476 -0.451 -0.040 -0.074 RESID 91 (E): -1.726 -0.046 -0.581 0.587 -0.178 0.441 RESID 92 (V): 0.777 0.130 -1.166 -0.864 0.938 -0.128 RESID 93 (V): 2.581 -0.504 -0.099 1.122 0.300 0.031 RESID 94 (N): 2.299 -0.234 1.474 2.438 -1.151 0.177 RESID 95 (N): -0.160 0.143 -1.063 0.329 0.882 0.552 RESID 96 (F): -0.410 -0.847 -1.574 -0.104 0.012 -0.065 RESID 97 (V): -2.029 -0.222 -0.618 0.556 0.486 0.128 RESID 98 (K): -0.407 -0.196 -0.507 -0.230 0.127 -0.213 RESID 99 (V): 1.633 -0.470 2.986 0.504 0.212 0.881 RESID 100 (M): -0.637 -0.285 -1.573 -0.970 -2.434 0.281 RESID 101 (T): -10.468 0.000 0.558 -1.655 0.219 -0.756 RESID 102 (E): -4.565 -0.015 1.405 0.555 -0.271 -0.463 RESID 103 (G): 2.074 ----- -1.399 -1.788 ----- 0.170 RESID 104 (G): 2.246 ----- -0.015 -0.337 ----- 0.137 RESID 105 (S): -0.499 0.518 0.519 -1.396 1.811 0.667 RESID 106 (F): -4.572 0.047 -2.684 0.018 -1.490 0.280 RESID 107 (K): -0.264 -0.675 -1.048 -0.140 0.234 -0.411 RESID 108 (T): 1.895 -0.381 -1.223 1.202 -2.272 -0.832 RESID 109 (S): 0.587 0.224 1.275 -1.248 -0.996 0.519 RESID 110 (L): 2.770 -0.343 -0.358 0.342 -0.299 -0.859 RESID 111 (Y): 3.420 -0.396 -0.827 0.423 0.798 0.224 RESID 112 (Y): -3.266 -0.161 -0.238 -0.084 0.296 -0.345 RESID 113 (G): -1.253 ----- -1.617 1.254 ----- -0.653 RESID 114 (Y): -0.615 0.346 -1.963 -3.093 0.999 0.249 RESID 115 (K): -4.777 -0.311 -0.046 2.382 3.619 -2.365 RESID 116 (E): -1.765 -0.135 1.459 0.635 -1.857 -0.689 RESID 117 (E): 2.832 ----- 2.013 2.518 0.370 0.574 RESID 118 (Q): 3.120 -0.363 -0.520 0.572 -1.139 0.565 RESID 119 (S): -1.923 -0.265 0.044 -1.591 1.716 0.046 RESID 120 (V): 1.941 -0.086 -1.627 1.125 0.860 -1.034 RESID 121 (I): -1.715 0.177 -0.317 -0.769 -0.896 -0.616 RESID 122 (N): 0.921 -0.011 1.196 1.266 -0.784 0.887 RESID 123 (G): 1.318 ----- 0.255 0.114 ----- 0.014 RESID 124 (I): -4.798 0.248 0.359 -0.455 2.377 0.565 RESID 125 (Q): -1.190 0.358 0.310 -0.963 1.217 0.082 RESID 126 (N): 1.853 0.398 -0.471 -0.349 -0.188 -0.643 RESID 127 (K): -2.383 -0.148 0.611 -0.403 -0.205 -0.414 RESID 128 (E): 5.647 0.133 -1.129 -0.314 0.425 0.397 RESID 129 (I): 1.881 -0.097 -0.815 -0.159 -2.415 -0.100 RESID 130 (I): -2.459 0.088 1.087 -0.301 1.383 -0.551 RESID 131 (T): -1.440 0.471 0.030 -1.577 0.616 0.824 RESID 132 (K): -0.465 -0.000 -0.079 -0.247 0.410 0.204 RESID 133 (I): -2.273 0.390 0.264 -0.321 -0.049 -0.149 RESID 134 (E): 0.056 0.068 -0.680 -0.014 1.145 0.611 RESID 135 (K): -2.978 0.327 -0.073 -1.183 0.605 0.065 RESID 136 (I): -1.978 -0.202 0.523 0.770 1.935 0.107 RESID 137 (D): 1.443 -0.074 0.005 -0.083 -0.440 0.176 RESID 138 (G): -1.322 ----- -0.674 0.635 ----- 0.504 RESID 139 (T): -2.282 0.146 -0.879 -2.218 2.197 -0.005 RESID 140 (E): -4.751 0.144 0.353 0.857 1.703 0.019 RESID 141 (Y): 0.204 -0.476 -0.522 -0.013 -0.710 0.536 RESID 142 (I): 1.722 -0.267 0.851 -0.808 -4.294 0.043 RESID 143 (T): -1.228 0.841 0.912 -0.885 -0.175 0.257 RESID 144 (F): -2.545 -0.223 -0.774 0.853 -0.893 1.006 RESID 145 (S): -2.165 0.843 -0.085 -0.078 2.089 0.265 RESID 146 (G): -1.527 ----- -0.536 0.045 ----- 0.873 RESID 147 (D): 7.559 0.301 -1.212 -1.952 2.430 1.961 RESID 148 (K): -1.507 -0.199 -1.158 -0.257 1.353 -0.031 RESID 149 (I): 1.782 -0.049 2.122 -0.758 -0.904 0.217 RESID 150 (K): 10.159 -0.418 -0.578 1.521 -0.002 0.589 RESID 151 (N): -0.244 -0.360 0.140 0.536 -1.286 0.529 RESID 152 (S): -0.330 0.091 0.804 -0.660 -0.648 0.421 RESID 153 (G): 2.826 ----- 0.493 1.496 ----- 0.069 RESID 154 (D): 0.607 0.275 0.624 -1.030 1.107 0.266 RESID 155 (K): 3.748 -0.176 -0.247 1.032 -0.011 -0.205 RESID 156 (V): 1.639 0.063 0.066 -0.062 2.308 -0.419 RESID 157 (A): -1.413 -0.044 0.168 0.258 1.294 -0.969 RESID 158 (E): -4.395 -0.348 -1.863 1.571 1.695 -0.145 RESID 159 (Y): -2.619 0.254 0.410 1.141 0.519 0.724 RESID 160 (A): -2.578 0.224 1.088 0.156 0.978 -0.731 RESID 161 (I): -1.839 -0.131 -0.924 0.627 1.023 0.143 RESID 162 (S): 1.544 -0.446 -0.576 0.348 1.087 0.699 RESID 163 (L): 1.701 0.100 0.339 -0.170 0.553 0.329 RESID 164 (E): 1.282 -0.060 1.383 0.266 0.065 0.886 RESID 165 (E): -0.266 -0.209 0.419 1.703 0.228 -0.245 RESID 166 (L): -0.293 -0.137 -0.486 0.532 -0.255 -0.480 RESID 167 (K): 0.781 -0.152 0.687 0.847 0.368 0.881 RESID 168 (K): -0.538 -0.125 -0.251 0.712 0.202 0.050 RESID 169 (N): -1.648 -0.048 -0.451 1.182 1.043 -0.926 RESID 170 (L): -0.708 -0.362 -1.882 -0.625 -0.753 0.322 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 149 Average Difference: -0.106 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 162 Average Difference: -0.023 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 149 Average Difference: 0.063 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 149 Average Difference: -0.046 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 135 Average Difference: -0.193 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 149 Average Difference: -0.112 +/- 0.529 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 124.441 -2.783 RESID 22 (I): HA 4.102 4.102 4.315 -0.213 RESID 22 (I): C 175.789 175.789 174.232 1.557 RESID 22 (I): CA 61.047 61.047 60.760 0.287 RESID 22 (I): CB 38.686 38.686 39.969 -1.283 RESID 22 (I): H 8.103 8.103 8.397 -0.294 RESID 23 (H): N 122.480 122.480 126.420 -3.940 RESID 23 (H): HA 3.938 3.938 4.902 -0.964 RESID 23 (H): C 174.955 174.955 175.069 -0.114 RESID 23 (H): CA 57.516 57.516 55.630 1.887 RESID 23 (H): CB 30.708 30.708 29.944 0.764 RESID 23 (H): H 8.341 8.341 8.550 -0.209 RESID 24 (T): N 117.908 117.908 116.609 1.299 RESID 24 (T): HA 4.341 4.341 4.202 0.139 RESID 24 (T): C 174.238 174.238 174.318 -0.080 RESID 24 (T): CA 61.563 61.563 61.827 -0.264 RESID 24 (T): CB 70.142 70.142 70.266 -0.124 RESID 24 (T): H 8.413 8.413 8.503 -0.090 RESID 25 (S): N 117.761 117.761 114.927 2.834 RESID 25 (S): HA 4.414 4.414 4.342 0.072 RESID 25 (S): C 174.211 174.211 173.706 0.505 RESID 25 (S): CA 58.373 58.373 58.261 0.112 RESID 25 (S): CB 63.763 63.763 63.745 0.018 RESID 25 (S): H 8.363 8.363 8.236 0.127 RESID 26 (Y): N 122.174 122.174 123.615 -1.441 RESID 26 (Y): HA 4.515 4.515 4.305 0.210 RESID 26 (Y): C 175.548 175.548 174.341 1.207 RESID 26 (Y): CA 58.225 58.225 57.362 0.863 RESID 26 (Y): CB 38.624 38.624 37.235 1.389 RESID 26 (Y): H 8.183 8.183 8.216 -0.033 RESID 27 (D): N 121.396 121.396 119.122 2.274 RESID 27 (D): HA 4.524 4.524 4.409 0.115 RESID 27 (D): C 176.236 176.236 175.938 0.298 RESID 27 (D): CA 54.333 54.333 54.477 -0.144 RESID 27 (D): CB 41.282 41.282 41.321 -0.039 RESID 27 (D): H 8.141 8.141 8.168 -0.027 RESID 28 (E): N 121.436 121.436 121.674 -0.238 RESID 28 (E): HA 4.167 4.167 4.410 -0.243 RESID 28 (E): C 176.890 176.890 175.936 0.954 RESID 28 (E): CA 57.175 57.175 56.339 0.836 RESID 28 (E): CB 30.065 30.065 30.644 -0.579 RESID 28 (E): H 8.246 8.246 8.494 -0.248 RESID 29 (Q): N 120.268 120.268 119.335 0.933 RESID 29 (Q): HA 4.314 4.314 4.813 -0.499 RESID 29 (Q): C 176.375 176.375 174.529 1.846 RESID 29 (Q): CA 56.269 56.269 54.798 1.471 RESID 29 (Q): CB 29.196 29.196 31.066 -1.870 RESID 29 (Q): H 8.338 8.338 8.544 -0.206 RESID 30 (S): N 116.345 116.345 115.999 0.346 RESID 30 (S): HA 4.423 4.423 4.891 -0.468 RESID 30 (S): C 174.837 174.837 174.017 0.820 RESID 30 (S): CA 58.527 58.527 57.463 1.064 RESID 30 (S): CB 63.711 63.711 64.793 -1.082 RESID 30 (S): H 8.237 8.237 8.495 -0.258 RESID 31 (S): N 117.653 117.653 115.910 1.743 RESID 31 (S): HA 4.428 4.428 4.630 -0.202 RESID 31 (S): C 175.167 175.167 175.010 0.157 RESID 31 (S): CA 58.667 58.667 58.076 0.591 RESID 31 (S): CB 63.791 63.791 64.108 -0.317 RESID 31 (S): H 8.316 8.316 8.645 -0.329 RESID 32 (G): N 110.668 110.668 110.664 0.004 RESID 32 (G): C 174.269 174.269 172.765 1.504 RESID 32 (G): CA 45.428 45.428 44.539 0.889 RESID 32 (G): H 8.376 8.376 7.820 0.556 RESID 33 (E): N 120.671 120.671 121.559 -0.888 RESID 33 (E): HA 4.266 4.266 4.647 -0.381 RESID 33 (E): C 176.648 176.648 175.593 1.055 RESID 33 (E): CA 56.632 56.632 56.288 0.343 RESID 33 (E): CB 30.338 30.338 27.991 2.347 RESID 33 (E): H 8.237 8.237 8.391 -0.154 RESID 34 (S): N 116.984 116.984 118.400 -1.416 RESID 34 (S): HA 4.381 4.381 4.696 -0.315 RESID 34 (S): C 174.615 174.615 173.629 0.986 RESID 34 (S): CA 58.433 58.433 57.268 1.165 RESID 34 (S): CB 63.598 63.598 64.751 -1.153 RESID 34 (S): H 8.366 8.366 7.936 0.430 RESID 35 (K): N 123.586 123.586 124.180 -0.594 RESID 35 (K): HA 4.321 4.321 4.338 -0.017 RESID 35 (K): C 176.366 176.366 176.672 -0.306 RESID 35 (K): CA 56.170 56.170 56.718 -0.548 RESID 35 (K): CB 32.986 32.986 32.314 0.672 RESID 35 (K): H 8.329 8.329 8.380 -0.051 RESID 36 (V): N 121.344 121.344 121.369 -0.025 RESID 36 (V): HA 4.015 4.015 4.260 -0.245 RESID 36 (V): C 175.747 175.747 175.497 0.250 RESID 36 (V): CA 62.238 62.238 61.096 1.143 RESID 36 (V): CB 32.774 32.774 31.136 1.638 RESID 36 (V): H 8.030 8.030 8.159 -0.129 RESID 37 (K): N 126.769 126.769 120.875 5.894 RESID 37 (K): HA 4.281 4.281 4.267 0.014 RESID 37 (K): C 175.867 175.867 175.805 0.062 RESID 37 (K): CA 56.033 56.033 56.542 -0.509 RESID 37 (K): CB 33.117 33.117 33.246 -0.129 RESID 37 (K): H 8.378 8.378 7.810 0.568 RESID 38 (K): N 124.778 124.778 121.347 3.431 RESID 38 (K): HA 4.317 4.317 4.507 -0.190 RESID 38 (K): C 176.011 176.011 175.326 0.685 RESID 38 (K): CA 56.002 56.002 55.097 0.905 RESID 38 (K): CB 33.440 33.440 34.227 -0.787 RESID 38 (K): H 8.401 8.401 8.162 0.239 RESID 39 (I): N 123.440 123.440 123.345 0.095 RESID 39 (I): HA 4.209 4.209 3.890 0.319 RESID 39 (I): C 176.063 176.063 176.140 -0.077 RESID 39 (I): CA 60.170 60.170 61.934 -1.764 RESID 39 (I): CB 37.911 37.911 38.126 -0.215 RESID 39 (I): H 8.314 8.314 8.281 0.033 RESID 40 (E): N 126.731 126.731 123.247 3.484 RESID 40 (E): HA 4.370 4.370 4.263 0.106 RESID 40 (E): C 176.397 176.397 177.401 -1.004 RESID 40 (E): CA 56.399 56.399 56.283 0.116 RESID 40 (E): CB 31.460 31.460 30.344 1.116 RESID 40 (E): H 9.424 9.424 7.698 1.726 RESID 41 (F): N 119.386 119.386 121.197 -1.811 RESID 41 (F): HA 4.724 4.724 4.653 0.071 RESID 41 (F): C 173.027 173.027 176.998 -3.971 RESID 41 (F): CA 57.370 57.370 59.688 -2.318 RESID 41 (F): CB 39.458 39.458 38.459 0.999 RESID 41 (F): H 8.032 8.032 7.666 0.366 RESID 42 (S): N 114.993 114.993 114.354 0.639 RESID 42 (S): HA 4.608 4.608 4.396 0.212 RESID 42 (S): C 174.066 174.066 173.979 0.087 RESID 42 (S): CA 58.585 58.585 59.956 -1.371 RESID 42 (S): CB 64.154 64.154 63.119 1.035 RESID 42 (S): H 8.968 8.968 8.282 0.686 RESID 43 (K): N 121.540 121.540 117.340 4.200 RESID 43 (K): HA 5.561 5.561 5.259 0.302 RESID 43 (K): C 174.981 174.981 174.526 0.455 RESID 43 (K): CA 55.952 55.952 55.197 0.756 RESID 43 (K): CB 34.829 34.829 36.265 -1.436 RESID 43 (K): H 8.154 8.154 7.763 0.391 RESID 44 (F): N 120.529 120.529 114.987 5.542 RESID 44 (F): HA 5.003 5.003 4.973 0.030 RESID 44 (F): C 171.621 171.621 173.194 -1.573 RESID 44 (F): CA 56.626 56.626 57.425 -0.799 RESID 44 (F): CB 41.101 41.101 41.181 -0.080 RESID 44 (F): H 8.627 8.627 8.462 0.165 RESID 45 (T): N 115.105 115.105 116.238 -1.133 RESID 45 (T): HA 5.436 5.436 5.311 0.125 RESID 45 (T): C 173.915 173.915 174.022 -0.107 RESID 45 (T): CA 60.837 60.837 61.222 -0.385 RESID 45 (T): CB 71.049 71.049 71.197 -0.148 RESID 45 (T): H 8.543 8.543 8.345 0.198 RESID 46 (V): N 119.111 119.111 118.882 0.229 RESID 46 (V): HA 4.863 4.863 4.759 0.104 RESID 46 (V): C 174.146 174.146 174.292 -0.146 RESID 46 (V): CA 58.535 58.535 59.038 -0.503 RESID 46 (V): CB 35.375 35.375 34.431 0.944 RESID 46 (V): H 9.026 9.026 8.762 0.264 RESID 47 (K): N 122.674 122.674 121.693 0.981 RESID 47 (K): HA 4.841 4.841 4.357 0.484 RESID 47 (K): C 176.640 176.640 175.952 0.688 RESID 47 (K): CA 56.289 56.289 56.962 -0.673 RESID 47 (K): CB 32.381 32.381 32.323 0.058 RESID 47 (K): H 8.704 8.704 8.546 0.158 RESID 48 (I): N 120.567 120.567 123.398 -2.831 RESID 48 (I): HA 5.294 5.294 5.064 0.230 RESID 48 (I): C 173.674 173.674 173.974 -0.300 RESID 48 (I): CA 59.008 59.008 59.636 -0.628 RESID 48 (I): CB 43.394 43.394 42.079 1.315 RESID 48 (I): H 8.766 8.766 7.814 0.952 RESID 49 (K): N 127.284 127.284 126.857 0.427 RESID 49 (K): HA 5.196 5.196 5.252 -0.056 RESID 49 (K): C 175.526 175.526 174.969 0.557 RESID 49 (K): CA 55.400 55.400 54.248 1.152 RESID 49 (K): CB 37.556 37.556 36.694 0.862 RESID 49 (K): H 9.294 9.294 8.986 0.308 RESID 50 (N): N 117.843 117.843 118.542 -0.699 RESID 50 (N): HA 5.855 5.855 5.483 0.372 RESID 50 (N): C 173.939 173.939 174.311 -0.372 RESID 50 (N): CA 51.276 51.276 52.027 -0.751 RESID 50 (N): CB 42.636 42.636 42.601 0.035 RESID 50 (N): H 9.292 9.292 9.318 -0.026 RESID 51 (K): N 120.763 120.763 121.957 -1.194 RESID 51 (K): HA 4.360 4.360 4.280 0.080 RESID 51 (K): C 176.971 176.971 176.648 0.323 RESID 51 (K): CA 55.522 55.522 56.081 -0.560 RESID 51 (K): CB 33.837 33.837 32.932 0.905 RESID 51 (K): H 7.272 7.272 8.195 -0.923 RESID 52 (D): N 124.813 124.813 127.163 -2.350 RESID 52 (D): HA 4.494 4.494 4.540 -0.046 RESID 52 (D): C 178.348 178.348 178.182 0.166 RESID 52 (D): CA 52.399 52.399 53.202 -0.803 RESID 52 (D): CB 41.332 41.332 41.349 -0.017 RESID 52 (D): H 8.619 8.619 8.517 0.102 RESID 53 (K): N 117.379 117.379 117.664 -0.285 RESID 53 (K): HA 4.006 4.006 4.045 -0.039 RESID 53 (K): C 177.515 177.515 177.047 0.468 RESID 53 (K): CA 58.901 58.901 58.081 0.820 RESID 53 (K): CB 31.852 31.852 31.846 0.006 RESID 53 (K): H 8.288 8.288 8.524 -0.235 RESID 54 (S): N 115.138 115.138 111.966 3.172 RESID 54 (S): HA 4.451 4.451 4.473 -0.022 RESID 54 (S): C 173.965 173.965 174.878 -0.913 RESID 54 (S): CA 58.442 58.442 57.622 0.820 RESID 54 (S): CB 63.953 63.953 64.361 -0.408 RESID 54 (S): H 8.060 8.060 7.913 0.147 RESID 55 (G): N 108.958 108.958 109.801 -0.843 RESID 55 (G): C 173.128 173.128 173.560 -0.432 RESID 55 (G): CA 45.019 45.019 45.332 -0.313 RESID 55 (G): H 7.965 7.965 7.859 0.106 RESID 56 (N): N 119.113 119.113 118.801 0.312 RESID 56 (N): HA 4.671 4.671 4.707 -0.036 RESID 56 (N): C 175.110 175.110 174.495 0.615 RESID 56 (N): CA 51.917 51.917 51.710 0.207 RESID 56 (N): CB 39.826 39.826 40.437 -0.611 RESID 56 (N): H 8.140 8.140 8.400 -0.260 RESID 57 (W): N 123.338 123.338 123.528 -0.190 RESID 57 (W): HA 4.710 4.710 4.841 -0.131 RESID 57 (W): C 176.939 176.939 177.018 -0.079 RESID 57 (W): CA 57.354 57.354 57.117 0.237 RESID 57 (W): CB 30.127 30.127 29.935 0.192 RESID 57 (W): H 8.585 8.585 8.366 0.219 RESID 58 (T): N 119.326 119.326 119.868 -0.542 RESID 58 (T): HA 4.672 4.672 4.667 0.005 RESID 58 (T): C 172.866 172.866 173.239 -0.373 RESID 58 (T): CA 60.382 60.382 60.710 -0.328 RESID 58 (T): CB 71.617 71.617 71.771 -0.154 RESID 58 (T): H 9.531 9.531 9.026 0.505 RESID 59 (D): N 124.683 124.683 125.892 -1.209 RESID 59 (D): HA 4.471 4.471 4.464 0.007 RESID 59 (D): C 175.085 175.085 175.181 -0.096 RESID 59 (D): CA 57.143 57.143 55.366 1.777 RESID 59 (D): CB 40.513 40.513 41.244 -0.731 RESID 59 (D): H 8.569 8.569 8.669 -0.100 RESID 60 (L): N 125.831 125.831 124.964 0.867 RESID 60 (L): HA 4.624 4.624 4.632 -0.008 RESID 60 (L): C 175.696 175.696 175.609 0.087 RESID 60 (L): CA 55.849 55.849 54.663 1.185 RESID 60 (L): CB 43.167 43.167 44.242 -1.075 RESID 60 (L): H 8.686 8.686 8.454 0.232 RESID 61 (G): N 103.452 103.452 104.642 -1.190 RESID 61 (G): C 171.024 171.024 171.865 -0.841 RESID 61 (G): CA 46.548 46.548 45.163 1.385 RESID 61 (G): H 7.371 7.371 7.553 -0.182 RESID 62 (D): N 123.647 123.647 120.818 2.829 RESID 62 (D): HA 5.339 5.339 5.356 -0.017 RESID 62 (D): C 173.343 173.343 174.163 -0.820 RESID 62 (D): CA 53.103 53.103 53.643 -0.540 RESID 62 (D): CB 44.155 44.155 44.933 -0.778 RESID 62 (D): H 8.531 8.531 8.084 0.447 RESID 63 (L): N 125.040 125.040 125.694 -0.654 RESID 63 (L): HA 5.013 5.013 4.898 0.115 RESID 63 (L): C 174.579 174.579 175.083 -0.504 RESID 63 (L): CA 52.944 52.944 52.869 0.075 RESID 63 (L): CB 44.403 44.403 43.408 0.995 RESID 63 (L): H 9.674 9.674 9.057 0.617 RESID 64 (V): N 128.001 128.001 129.144 -1.143 RESID 64 (V): HA 4.429 4.429 4.250 0.179 RESID 64 (V): C 175.506 175.506 175.544 -0.038 RESID 64 (V): CA 60.930 60.930 61.925 -0.995 RESID 64 (V): CB 32.657 32.657 31.074 1.583 RESID 64 (V): H 9.380 9.380 9.036 0.344 RESID 65 (V): N 130.035 130.035 129.107 0.928 RESID 65 (V): HA 3.971 3.971 3.809 0.162 RESID 65 (V): C 173.633 173.633 174.889 -1.256 RESID 65 (V): CA 61.631 61.631 62.281 -0.650 RESID 65 (V): CB 31.282 31.282 29.579 1.703 RESID 65 (V): H 8.912 8.912 8.019 0.893 RESID 66 (R): N 124.079 124.079 128.361 -4.282 RESID 66 (R): HA 5.049 5.049 4.518 0.531 RESID 66 (R): C 174.282 174.282 174.666 -0.384 RESID 66 (R): CA 54.517 54.517 54.748 -0.231 RESID 66 (R): CB 34.148 34.148 32.081 2.067 RESID 66 (R): H 8.679 8.679 9.062 -0.383 RESID 67 (K): N 125.614 125.614 127.103 -1.489 RESID 67 (K): HA 4.449 4.449 4.396 0.052 RESID 67 (K): C 175.724 175.724 176.138 -0.414 RESID 67 (K): CA 55.211 55.211 54.941 0.270 RESID 67 (K): CB 31.952 31.952 31.704 0.248 RESID 67 (K): H 8.728 8.728 8.065 0.663 RESID 68 (E): N 129.498 129.498 124.753 4.745 RESID 68 (E): HA 4.644 4.644 4.204 0.440 RESID 68 (E): C 175.458 175.458 178.066 -2.608 RESID 68 (E): CA 54.342 54.342 56.331 -1.990 RESID 68 (E): CB 31.929 31.929 30.181 1.748 RESID 68 (E): H 8.108 8.108 8.023 0.085 RESID 69 (E): N 120.256 120.256 119.559 0.697 RESID 69 (E): HA 3.861 3.861 4.131 -0.270 RESID 69 (E): C 177.059 177.059 176.395 0.664 RESID 69 (E): CA 59.739 59.739 58.739 1.000 RESID 69 (E): CB 29.169 29.169 29.691 -0.521 RESID 69 (E): H 8.739 8.739 8.768 -0.029 RESID 70 (N): N 113.475 113.475 117.879 -4.404 RESID 70 (N): HA 4.857 4.857 4.948 -0.091 RESID 70 (N): C 174.568 174.568 174.128 0.440 RESID 70 (N): CA 51.934 51.934 52.834 -0.900 RESID 70 (N): CB 39.441 39.441 39.240 0.201 RESID 70 (N): H 7.939 7.939 8.188 -0.249 RESID 71 (G): N 109.686 109.686 107.490 2.196 RESID 71 (G): C 173.129 173.129 171.953 1.176 RESID 71 (G): CA 44.846 44.846 44.795 0.051 RESID 71 (G): H 8.828 8.828 7.748 1.080 RESID 72 (I): N 121.127 121.127 120.227 0.900 RESID 72 (I): HA 4.843 4.843 4.537 0.306 RESID 72 (I): C 173.362 173.362 173.787 -0.425 RESID 72 (I): CA 59.636 59.636 60.290 -0.654 RESID 72 (I): CB 43.589 43.589 41.703 1.885 RESID 72 (I): H 8.128 8.128 7.919 0.209 RESID 73 (D): N 126.315 126.315 126.862 -0.547 RESID 73 (D): HA 5.167 5.167 5.396 -0.229 RESID 73 (D): C 174.750 174.750 175.018 -0.268 RESID 73 (D): CA 53.162 53.162 53.003 0.159 RESID 73 (D): CB 44.978 44.978 44.695 0.283 RESID 73 (D): H 8.772 8.772 8.871 -0.099 RESID 74 (T): N 113.015 113.015 113.483 -0.468 RESID 74 (T): HA 5.572 5.572 5.112 0.460 RESID 74 (T): C 173.614 173.614 173.661 -0.047 RESID 74 (T): CA 58.733 58.733 59.249 -0.516 RESID 74 (T): CB 71.012 71.012 71.457 -0.445 RESID 74 (T): H 8.347 8.347 8.738 -0.391 RESID 75 (G): N 112.492 112.492 109.860 2.632 RESID 75 (G): C 170.952 170.952 171.704 -0.752 RESID 75 (G): CA 44.249 44.249 44.341 -0.092 RESID 75 (G): H 9.259 9.259 8.218 1.041 RESID 76 (L): N 125.155 125.155 124.135 1.020 RESID 76 (L): HA 4.938 4.938 4.904 0.034 RESID 76 (L): C 174.874 174.874 174.759 0.115 RESID 76 (L): CA 53.275 53.275 52.760 0.515 RESID 76 (L): CB 44.888 44.888 43.862 1.026 RESID 76 (L): H 8.686 8.686 8.918 -0.232 RESID 77 (N): N 125.999 125.999 125.430 0.569 RESID 77 (N): HA 5.566 5.566 5.019 0.547 RESID 77 (N): C 174.084 174.084 173.848 0.236 RESID 77 (N): CA 51.687 51.687 52.457 -0.770 RESID 77 (N): CB 39.168 39.168 39.475 -0.307 RESID 77 (N): H 9.044 9.044 8.594 0.450 RESID 78 (A): N 127.701 127.701 123.648 4.053 RESID 78 (A): HA 4.802 4.802 4.394 0.408 RESID 78 (A): C 177.648 177.648 178.538 -0.890 RESID 78 (A): CA 51.309 51.309 51.877 -0.568 RESID 78 (A): CB 20.880 20.880 19.822 1.058 RESID 78 (A): H 8.848 8.848 8.234 0.614 RESID 79 (G): N 114.006 114.006 107.239 6.767 RESID 79 (G): C 175.290 175.290 174.641 0.649 RESID 79 (G): CA 47.274 47.274 45.465 1.809 RESID 79 (G): H 9.187 9.187 9.093 0.094 RESID 80 (G): N 109.673 109.673 108.992 0.681 RESID 80 (G): C 173.590 173.590 173.290 0.300 RESID 80 (G): CA 45.304 45.304 45.182 0.122 RESID 80 (G): H 8.809 8.809 8.235 0.574 RESID 81 (H): N 121.025 121.025 119.457 1.568 RESID 81 (H): HA 4.713 4.713 4.873 -0.160 RESID 81 (H): C 173.845 173.845 173.042 0.803 RESID 81 (H): CA 55.512 55.512 55.806 -0.294 RESID 81 (H): CB 33.293 33.293 32.139 1.154 RESID 81 (H): H 7.960 7.960 7.763 0.197 RESID 82 (S): N 121.145 121.145 117.101 4.044 RESID 82 (S): HA 5.548 5.548 5.526 0.022 RESID 82 (S): C 173.236 173.236 172.547 0.689 RESID 82 (S): CA 56.764 56.764 57.305 -0.541 RESID 82 (S): CB 64.349 64.349 66.906 -2.557 RESID 82 (S): H 8.219 8.219 8.148 0.071 RESID 83 (A): N 126.866 126.866 123.182 3.684 RESID 83 (A): HA 4.502 4.502 4.487 0.015 RESID 83 (A): C 176.119 176.119 175.540 0.579 RESID 83 (A): CA 51.292 51.292 52.317 -1.025 RESID 83 (A): CB 22.519 22.519 21.230 1.289 RESID 83 (A): H 8.027 8.027 8.908 -0.881 RESID 84 (T): N 117.798 117.798 116.864 0.934 RESID 84 (T): HA 4.202 4.202 4.330 -0.128 RESID 84 (T): C 172.498 172.498 173.855 -1.357 RESID 84 (T): CA 64.824 64.824 64.257 0.567 RESID 84 (T): CB 68.822 68.822 68.384 0.438 RESID 84 (T): H 8.273 8.273 8.262 0.011 RESID 85 (F): N 131.757 131.757 127.397 4.360 RESID 85 (F): HA 4.807 4.807 4.481 0.326 RESID 85 (F): C 176.135 176.135 173.765 2.370 RESID 85 (F): CA 60.023 60.023 59.654 0.369 RESID 85 (F): CB 40.199 40.199 41.680 -1.481 RESID 85 (F): H 9.697 9.697 8.867 0.830 RESID 86 (F): N 111.641 111.641 110.737 0.904 RESID 86 (F): HA 5.132 5.132 4.803 0.329 RESID 86 (F): C 172.878 172.878 172.864 0.014 RESID 86 (F): CA 57.755 57.755 56.152 1.603 RESID 86 (F): CB 41.420 41.420 40.923 0.497 RESID 86 (F): H 7.519 7.519 7.577 -0.058 RESID 87 (S): N 115.945 115.945 114.193 1.752 RESID 87 (S): HA 5.531 5.531 5.515 0.016 RESID 87 (S): C 172.950 172.950 173.078 -0.128 RESID 87 (S): CA 57.232 57.232 57.520 -0.288 RESID 87 (S): CB 66.926 66.926 66.685 0.241 RESID 87 (S): H 9.398 9.398 9.330 0.068 RESID 88 (L): N 118.674 118.674 117.234 1.440 RESID 88 (L): HA 5.056 5.056 5.046 0.010 RESID 88 (L): C 175.519 175.519 175.512 0.007 RESID 88 (L): CA 54.930 54.930 53.410 1.520 RESID 88 (L): CB 44.255 44.255 44.924 -0.669 RESID 88 (L): H 9.123 9.123 9.025 0.098 RESID 89 (E): N 121.094 121.094 118.522 2.572 RESID 89 (E): HA 4.434 4.434 4.499 -0.065 RESID 89 (E): C 177.285 177.285 177.658 -0.373 RESID 89 (E): CA 56.055 56.055 55.334 0.721 RESID 89 (E): CB 31.781 31.781 30.456 1.325 RESID 89 (E): H 8.915 8.915 8.664 0.251 RESID 90 (E): N 121.440 121.440 121.987 -0.547 RESID 90 (E): HA 3.971 3.971 3.986 -0.015 RESID 90 (E): C 178.731 178.731 178.323 0.408 RESID 90 (E): CA 59.171 59.171 59.884 -0.713 RESID 90 (E): CB 29.604 29.604 29.717 -0.113 RESID 90 (E): H 8.447 8.447 8.848 -0.401 RESID 91 (E): N 115.741 115.741 118.260 -2.519 RESID 91 (E): HA 4.169 4.169 4.144 0.025 RESID 91 (E): C 176.817 176.817 176.671 0.146 RESID 91 (E): CA 58.878 58.878 58.153 0.725 RESID 91 (E): CB 29.299 29.299 29.197 0.102 RESID 91 (E): H 9.053 9.053 8.634 0.419 RESID 92 (V): N 117.758 117.758 115.783 1.975 RESID 92 (V): HA 4.324 4.324 4.258 0.066 RESID 92 (V): C 175.784 175.784 176.441 -0.657 RESID 92 (V): CA 61.604 61.604 62.040 -0.436 RESID 92 (V): CB 33.306 33.306 32.440 0.866 RESID 92 (V): H 7.785 7.785 7.888 -0.103 RESID 93 (V): N 121.965 121.965 123.098 -1.133 RESID 93 (V): HA 3.305 3.305 3.621 -0.316 RESID 93 (V): C 176.584 176.584 177.547 -0.963 RESID 93 (V): CA 67.814 67.814 67.371 0.443 RESID 93 (V): CB 31.254 31.254 30.883 0.371 RESID 93 (V): H 7.630 7.630 7.609 0.021 RESID 94 (N): N 116.840 116.840 116.713 0.127 RESID 94 (N): HA 4.395 4.395 4.407 -0.012 RESID 94 (N): C 178.056 178.056 177.099 0.957 RESID 94 (N): CA 56.808 56.808 56.128 0.680 RESID 94 (N): CB 37.422 37.422 37.669 -0.247 RESID 94 (N): H 8.662 8.662 9.032 -0.370 RESID 95 (N): N 119.903 119.903 119.917 -0.014 RESID 95 (N): HA 4.573 4.573 4.368 0.205 RESID 95 (N): C 176.018 176.018 177.193 -1.175 RESID 95 (N): CA 56.115 56.115 55.875 0.240 RESID 95 (N): CB 39.008 39.008 37.891 1.117 RESID 95 (N): H 8.364 8.364 7.647 0.717 RESID 96 (F): N 120.574 120.574 121.403 -0.829 RESID 96 (F): HA 3.436 3.436 4.422 -0.986 RESID 96 (F): C 175.391 175.391 177.565 -2.174 RESID 96 (F): CA 61.168 61.168 61.470 -0.302 RESID 96 (F): CB 39.263 39.263 39.495 -0.232 RESID 96 (F): H 8.781 8.781 8.751 0.030 RESID 97 (V): N 116.641 116.641 118.862 -2.221 RESID 97 (V): HA 3.078 3.078 3.470 -0.392 RESID 97 (V): C 177.328 177.328 177.750 -0.422 RESID 97 (V): CA 66.882 66.882 66.406 0.476 RESID 97 (V): CB 31.674 31.674 31.083 0.591 RESID 97 (V): H 8.112 8.112 8.270 -0.158 RESID 98 (K): N 118.744 118.744 119.144 -0.400 RESID 98 (K): HA 3.829 3.829 4.071 -0.241 RESID 98 (K): C 178.458 178.458 178.993 -0.535 RESID 98 (K): CA 59.464 59.464 59.563 -0.099 RESID 98 (K): CB 32.862 32.862 32.887 -0.025 RESID 98 (K): H 7.205 7.205 7.581 -0.376 RESID 99 (V): N 117.524 117.524 115.033 2.491 RESID 99 (V): HA 3.542 3.542 4.033 -0.491 RESID 99 (V): C 179.869 179.869 177.128 2.741 RESID 99 (V): CA 65.258 65.258 64.759 0.499 RESID 99 (V): CB 30.946 30.946 30.765 0.181 RESID 99 (V): H 8.801 8.801 7.871 0.930 RESID 100 (M): N 118.084 118.084 117.808 0.276 RESID 100 (M): HA 4.363 4.363 4.443 -0.080 RESID 100 (M): C 173.419 173.419 175.535 -2.116 RESID 100 (M): CA 54.871 54.871 57.087 -2.216 RESID 100 (M): CB 30.403 30.403 32.571 -2.168 RESID 100 (M): H 7.936 7.936 7.557 0.379 RESID 101 (T): N 98.633 98.633 109.191 -10.558 RESID 101 (T): HA 4.481 4.481 4.423 0.058 RESID 101 (T): C 175.633 175.633 175.880 -0.247 RESID 101 (T): CA 61.276 61.276 62.768 -1.492 RESID 101 (T): CB 71.116 71.116 70.667 0.449 RESID 101 (T): H 6.872 6.872 7.793 -0.921 RESID 102 (E): N 116.446 116.446 120.497 -4.051 RESID 102 (E): HA 4.511 4.511 4.520 -0.009 RESID 102 (E): C 177.524 177.524 176.127 1.397 RESID 102 (E): CA 56.440 56.440 56.116 0.324 RESID 102 (E): CB 32.670 32.670 32.823 -0.153 RESID 102 (E): H 8.012 8.012 8.284 -0.272 RESID 103 (G): N 110.008 110.008 107.708 2.300 RESID 103 (G): C 172.048 172.048 174.108 -2.060 RESID 103 (G): CA 43.366 43.366 44.970 -1.604 RESID 103 (G): H 7.662 7.662 7.428 0.234 RESID 104 (G): N 108.338 108.338 107.345 0.993 RESID 104 (G): C 171.098 171.098 171.283 -0.185 RESID 104 (G): CA 44.777 44.777 44.951 -0.174 RESID 104 (G): H 7.945 7.945 7.872 0.073 RESID 105 (S): N 115.693 115.693 115.366 0.327 RESID 105 (S): HA 5.830 5.830 5.345 0.485 RESID 105 (S): C 173.498 173.498 172.752 0.746 RESID 105 (S): CA 56.368 56.368 57.365 -0.997 RESID 105 (S): CB 66.417 66.417 64.960 1.457 RESID 105 (S): H 8.380 8.380 7.843 0.537 RESID 106 (F): N 118.465 118.465 123.198 -4.733 RESID 106 (F): HA 4.910 4.910 4.858 0.052 RESID 106 (F): C 171.435 171.435 174.597 -3.162 RESID 106 (F): CA 55.978 55.978 56.017 -0.039 RESID 106 (F): CB 41.362 41.362 42.816 -1.454 RESID 106 (F): H 8.668 8.668 8.309 0.359 RESID 107 (K): N 120.523 120.523 122.887 -2.364 RESID 107 (K): HA 4.305 4.305 4.818 -0.513 RESID 107 (K): C 176.182 176.182 177.079 -0.897 RESID 107 (K): CA 55.728 55.728 56.088 -0.360 RESID 107 (K): CB 33.773 33.773 33.264 0.508 RESID 107 (K): H 8.170 8.170 8.578 -0.408 RESID 108 (T): N 114.065 114.065 114.135 -0.070 RESID 108 (T): HA 4.488 4.488 4.666 -0.178 RESID 108 (T): C 173.924 173.924 174.807 -0.883 RESID 108 (T): CA 60.806 60.806 60.245 0.561 RESID 108 (T): CB 70.606 70.606 71.898 -1.292 RESID 108 (T): H 7.717 7.717 8.679 -0.962 RESID 109 (S): N 117.669 117.669 120.555 -2.886 RESID 109 (S): HA 4.538 4.538 4.204 0.334 RESID 109 (S): C 176.265 176.265 174.523 1.742 RESID 109 (S): CA 59.684 59.684 61.928 -2.244 RESID 109 (S): CB 62.627 62.627 63.502 -0.875 RESID 109 (S): H 9.025 9.025 8.904 0.121 RESID 110 (L): N 122.502 122.502 116.985 5.517 RESID 110 (L): HA 4.663 4.663 4.852 -0.189 RESID 110 (L): C 174.426 174.426 174.448 -0.022 RESID 110 (L): CA 54.712 54.712 54.245 0.467 RESID 110 (L): CB 46.991 46.991 46.869 0.122 RESID 110 (L): H 7.206 7.206 8.283 -1.077 RESID 111 (Y): N 122.846 122.846 121.373 1.473 RESID 111 (Y): HA 4.512 4.512 4.967 -0.455 RESID 111 (Y): C 173.016 173.016 174.179 -1.163 RESID 111 (Y): CA 58.230 58.230 57.610 0.620 RESID 111 (Y): CB 41.621 41.621 40.506 1.115 RESID 111 (Y): H 8.464 8.464 8.220 0.244 RESID 112 (Y): N 124.215 124.215 127.240 -3.025 RESID 112 (Y): HA 4.479 4.479 4.598 -0.119 RESID 112 (Y): C 176.308 176.308 176.564 -0.256 RESID 112 (Y): CA 58.645 58.645 58.783 -0.138 RESID 112 (Y): CB 40.248 40.248 39.599 0.649 RESID 112 (Y): H 7.800 7.800 8.278 -0.478 RESID 113 (G): N 105.222 105.222 106.480 -1.258 RESID 113 (G): C 171.965 171.965 173.697 -1.732 RESID 113 (G): CA 45.855 45.855 44.597 1.258 RESID 113 (G): H 6.798 6.798 7.495 -0.697 RESID 114 (Y): N 121.683 121.683 122.548 -0.865 RESID 114 (Y): HA 4.847 4.847 4.570 0.277 RESID 114 (Y): C 175.281 175.281 177.604 -2.323 RESID 114 (Y): CA 55.035 55.035 58.908 -3.873 RESID 114 (Y): CB 40.789 40.789 39.590 1.199 RESID 114 (Y): H 8.778 8.778 8.372 0.406 RESID 115 (K): N 119.987 119.987 126.571 -6.584 RESID 115 (K): HA 3.708 3.708 4.121 -0.413 RESID 115 (K): C 175.405 175.405 175.281 0.124 RESID 115 (K): CA 58.829 58.829 56.722 2.107 RESID 115 (K): CB 33.096 33.096 29.820 3.276 RESID 115 (K): H 5.401 5.401 8.088 -2.687 RESID 116 (E): N 117.051 117.051 119.156 -2.105 RESID 116 (E): HA 4.346 4.346 4.452 -0.106 RESID 116 (E): C 176.393 176.393 174.493 1.900 RESID 116 (E): CA 56.627 56.627 55.997 0.630 RESID 116 (E): CB 29.883 29.883 31.217 -1.334 RESID 116 (E): H 7.583 7.583 8.306 -0.723 RESID 117 (E): N 120.060 120.060 117.154 2.906 RESID 117 (E): C 178.366 178.366 175.691 2.675 RESID 117 (E): CA 57.015 57.015 54.812 2.203 RESID 117 (E): CB 32.376 32.376 31.906 0.470 RESID 117 (E): H 8.047 8.047 7.620 0.427 RESID 118 (Q): N 121.938 121.938 117.667 4.271 RESID 118 (Q): HA 3.957 3.957 4.488 -0.531 RESID 118 (Q): C 177.462 177.462 177.849 -0.387 RESID 118 (Q): CA 59.145 59.145 57.937 1.208 RESID 118 (Q): CB 28.005 28.005 29.560 -1.555 RESID 118 (Q): H 8.911 8.911 8.743 0.168 RESID 119 (S): N 113.126 113.126 115.314 -2.188 RESID 119 (S): HA 4.057 4.057 4.478 -0.421 RESID 119 (S): C 175.998 175.998 175.290 0.708 RESID 119 (S): CA 59.581 59.581 60.467 -0.886 RESID 119 (S): CB 64.139 64.139 63.365 0.774 RESID 119 (S): H 8.433 8.433 8.775 -0.342 RESID 120 (V): N 123.203 123.203 122.177 1.026 RESID 120 (V): HA 4.023 4.023 4.110 -0.087 RESID 120 (V): C 175.262 175.262 176.891 -1.629 RESID 120 (V): CA 65.339 65.339 64.330 1.009 RESID 120 (V): CB 32.011 32.011 31.264 0.747 RESID 120 (V): H 7.206 7.206 8.236 -1.030 RESID 121 (I): N 117.668 117.668 119.873 -2.205 RESID 121 (I): HA 4.016 4.016 3.817 0.199 RESID 121 (I): C 177.206 177.206 177.462 -0.256 RESID 121 (I): CA 63.076 63.076 63.967 -0.891 RESID 121 (I): CB 37.180 37.180 38.070 -0.890 RESID 121 (I): H 7.088 7.088 7.639 -0.551 RESID 122 (N): N 114.907 114.907 113.951 0.956 RESID 122 (N): HA 4.958 4.958 5.011 -0.053 RESID 122 (N): C 176.159 176.159 174.828 1.331 RESID 122 (N): CA 54.155 54.155 52.725 1.430 RESID 122 (N): CB 41.071 41.071 41.676 -0.605 RESID 122 (N): H 8.628 8.628 7.848 0.780 RESID 123 (G): N 110.203 110.203 108.874 1.329 RESID 123 (G): C 173.332 173.332 172.981 0.351 RESID 123 (G): CA 44.598 44.598 44.481 0.117 RESID 123 (G): H 8.201 8.201 8.268 -0.067 RESID 124 (I): N 117.657 117.657 122.090 -4.433 RESID 124 (I): HA 4.391 4.391 4.178 0.213 RESID 124 (I): C 175.895 175.895 175.460 0.435 RESID 124 (I): CA 59.987 59.987 60.214 -0.227 RESID 124 (I): CB 41.246 41.246 39.434 1.812 RESID 124 (I): H 8.697 8.697 7.795 0.902 RESID 125 (Q): N 125.464 125.464 126.783 -1.319 RESID 125 (Q): HA 4.716 4.716 4.399 0.317 RESID 125 (Q): C 176.524 176.524 176.400 0.124 RESID 125 (Q): CA 55.350 55.350 56.627 -1.277 RESID 125 (Q): CB 30.532 30.532 29.118 1.414 RESID 125 (Q): H 8.692 8.692 8.630 0.062 RESID 126 (N): N 116.781 116.781 117.168 -0.387 RESID 126 (N): HA 4.782 4.782 4.330 0.452 RESID 126 (N): C 174.174 174.174 174.620 -0.446 RESID 126 (N): CA 54.159 54.159 54.447 -0.288 RESID 126 (N): CB 37.012 37.012 37.265 -0.253 RESID 126 (N): H 7.926 7.926 8.550 -0.624 RESID 127 (K): N 118.761 118.761 120.771 -2.010 RESID 127 (K): HA 4.025 4.025 4.105 -0.080 RESID 127 (K): C 176.391 176.391 175.774 0.617 RESID 127 (K): CA 56.058 56.058 56.671 -0.613 RESID 127 (K): CB 33.075 33.075 33.348 -0.273 RESID 127 (K): H 7.157 7.157 7.584 -0.427 RESID 128 (E): N 132.000 132.000 126.223 5.777 RESID 128 (E): HA 4.391 4.391 4.409 -0.018 RESID 128 (E): C 174.446 174.446 175.673 -1.227 RESID 128 (E): CA 56.031 56.031 56.113 -0.082 RESID 128 (E): CB 30.573 30.573 30.198 0.374 RESID 128 (E): H 8.981 8.981 8.552 0.429 RESID 129 (I): N 129.425 129.425 127.549 1.876 RESID 129 (I): HA 4.120 4.120 4.176 -0.056 RESID 129 (I): C 173.679 173.679 174.586 -0.907 RESID 129 (I): CA 58.593 58.593 58.690 -0.097 RESID 129 (I): CB 36.372 36.372 38.673 -2.301 RESID 129 (I): H 8.605 8.605 7.880 0.725 RESID 130 (I): N 126.991 126.991 129.154 -2.163 RESID 130 (I): HA 4.685 4.685 4.493 0.192 RESID 130 (I): C 176.952 176.952 176.021 0.931 RESID 130 (I): CA 59.918 59.918 60.236 -0.318 RESID 130 (I): CB 39.603 39.603 38.155 1.448 RESID 130 (I): H 8.333 8.333 8.637 -0.304 RESID 131 (T): N 118.698 118.698 120.439 -1.741 RESID 131 (T): HA 5.903 5.903 5.294 0.609 RESID 131 (T): C 174.733 174.733 174.835 -0.102 RESID 131 (T): CA 58.391 58.391 60.431 -2.040 RESID 131 (T): CB 71.169 71.169 70.176 0.993 RESID 131 (T): H 9.556 9.556 8.705 0.851 RESID 132 (K): N 119.340 119.340 120.571 -1.231 RESID 132 (K): HA 4.711 4.711 4.696 0.015 RESID 132 (K): C 174.454 174.454 174.630 -0.176 RESID 132 (K): CA 54.841 54.841 55.206 -0.365 RESID 132 (K): CB 36.059 36.059 36.025 0.034 RESID 132 (K): H 8.986 8.986 8.685 0.301 RESID 133 (I): N 122.404 122.404 124.218 -1.814 RESID 133 (I): HA 5.053 5.053 4.847 0.206 RESID 133 (I): C 176.527 176.527 176.274 0.253 RESID 133 (I): CA 61.252 61.252 61.171 0.081 RESID 133 (I): CB 38.328 38.328 38.729 -0.401 RESID 133 (I): H 8.560 8.560 8.648 -0.088 RESID 134 (E): N 128.438 128.438 127.839 0.599 RESID 134 (E): HA 4.727 4.727 4.665 0.062 RESID 134 (E): C 174.467 174.467 175.176 -0.709 RESID 134 (E): CA 54.922 54.922 55.009 -0.087 RESID 134 (E): CB 34.668 34.668 33.698 0.970 RESID 134 (E): H 9.412 9.412 8.890 0.522 RESID 135 (K): N 123.027 123.027 126.657 -3.630 RESID 135 (K): HA 4.957 4.957 4.560 0.397 RESID 135 (K): C 176.433 176.433 176.434 -0.001 RESID 135 (K): CA 55.789 55.789 56.785 -0.996 RESID 135 (K): CB 33.535 33.535 32.245 1.290 RESID 135 (K): H 8.790 8.790 8.785 0.005 RESID 136 (I): N 125.979 125.979 127.662 -1.683 RESID 136 (I): HA 4.059 4.059 4.144 -0.085 RESID 136 (I): C 175.979 175.979 175.728 0.251 RESID 136 (I): CA 61.403 61.403 61.071 0.332 RESID 136 (I): CB 39.308 39.308 37.007 2.301 RESID 136 (I): H 9.023 9.023 8.821 0.202 RESID 137 (D): N 128.442 128.442 126.903 1.539 RESID 137 (D): HA 4.285 4.285 4.375 -0.090 RESID 137 (D): C 176.425 176.425 176.447 -0.022 RESID 137 (D): CA 55.459 55.459 55.170 0.289 RESID 137 (D): CB 39.833 39.833 40.576 -0.743 RESID 137 (D): H 9.394 9.394 9.235 0.159 RESID 138 (G): N 102.670 102.670 103.374 -0.704 RESID 138 (G): C 173.883 173.883 174.759 -0.876 RESID 138 (G): CA 45.635 45.635 44.945 0.690 RESID 138 (G): H 8.532 8.532 8.187 0.345 RESID 139 (T): N 118.157 118.157 120.647 -2.490 RESID 139 (T): HA 4.536 4.536 4.284 0.252 RESID 139 (T): C 172.950 172.950 173.790 -0.840 RESID 139 (T): CA 61.600 61.600 63.256 -1.656 RESID 139 (T): CB 71.414 71.414 69.217 2.197 RESID 139 (T): H 7.813 7.813 7.806 0.007 RESID 140 (E): N 123.684 123.684 127.952 -4.268 RESID 140 (E): HA 4.419 4.419 4.405 0.014 RESID 140 (E): C 175.667 175.667 175.439 0.228 RESID 140 (E): CA 57.859 57.859 57.185 0.674 RESID 140 (E): CB 31.315 31.315 29.781 1.534 RESID 140 (E): H 8.806 8.806 8.914 -0.108 RESID 141 (Y): N 123.889 123.889 123.732 0.157 RESID 141 (Y): HA 4.773 4.773 5.251 -0.478 RESID 141 (Y): C 174.941 174.941 175.352 -0.411 RESID 141 (Y): CA 57.473 57.473 57.426 0.047 RESID 141 (Y): CB 41.317 41.317 42.175 -0.858 RESID 141 (Y): H 9.458 9.458 9.098 0.360 RESID 142 (I): N 122.580 122.580 121.076 1.504 RESID 142 (I): HA 4.879 4.879 5.179 -0.300 RESID 142 (I): C 175.246 175.246 174.445 0.801 RESID 142 (I): CA 57.969 57.969 58.784 -0.815 RESID 142 (I): CB 37.954 37.954 42.093 -4.139 RESID 142 (I): H 9.181 9.181 9.143 0.038 RESID 143 (T): N 118.894 118.894 120.747 -1.853 RESID 143 (T): HA 5.959 5.959 5.079 0.880 RESID 143 (T): C 174.140 174.140 173.161 0.979 RESID 143 (T): CA 58.448 58.448 59.348 -0.900 RESID 143 (T): CB 71.840 71.840 71.936 -0.096 RESID 143 (T): H 9.312 9.312 8.967 0.345 RESID 144 (F): N 113.633 113.633 117.104 -3.471 RESID 144 (F): HA 5.289 5.289 5.501 -0.212 RESID 144 (F): C 173.728 173.728 174.817 -1.089 RESID 144 (F): CA 56.725 56.725 55.635 1.090 RESID 144 (F): CB 41.335 41.335 42.231 -0.896 RESID 144 (F): H 8.548 8.548 7.481 1.067 RESID 145 (S): N 114.684 114.684 117.534 -2.850 RESID 145 (S): HA 5.515 5.515 4.592 0.923 RESID 145 (S): C 174.934 174.934 174.694 0.240 RESID 145 (S): CA 57.356 57.356 57.685 -0.330 RESID 145 (S): CB 65.118 65.118 62.869 2.249 RESID 145 (S): H 8.425 8.425 8.188 0.237 RESID 146 (G): N 111.303 111.303 112.015 -0.712 RESID 146 (G): C 173.182 173.182 174.084 -0.902 RESID 146 (G): CA 43.956 43.956 43.898 0.058 RESID 146 (G): H 9.069 9.069 7.887 1.182 RESID 147 (D): N 127.236 127.236 120.024 7.212 RESID 147 (D): HA 4.932 4.932 4.549 0.383 RESID 147 (D): C 175.280 175.280 175.741 -0.461 RESID 147 (D): CA 52.141 52.141 54.170 -2.030 RESID 147 (D): CB 45.216 45.216 41.404 3.812 RESID 147 (D): H 10.227 10.227 8.525 1.702 RESID 148 (K): N 118.854 118.854 119.289 -0.435 RESID 148 (K): HA 4.443 4.443 4.934 -0.491 RESID 148 (K): C 176.246 176.246 176.781 -0.535 RESID 148 (K): CA 56.733 56.733 54.808 1.925 RESID 148 (K): CB 33.737 33.737 33.194 0.543 RESID 148 (K): H 8.313 8.313 8.455 -0.142 RESID 149 (I): N 122.932 122.932 122.083 0.849 RESID 149 (I): HA 4.291 4.291 4.213 0.078 RESID 149 (I): C 177.632 177.632 175.846 1.786 RESID 149 (I): CA 59.410 59.410 60.066 -0.656 RESID 149 (I): CB 37.690 37.690 38.808 -1.118 RESID 149 (I): H 8.252 8.252 8.062 0.190 RESID 150 (K): N 128.757 128.757 122.921 5.836 RESID 150 (K): HA 3.986 3.986 4.179 -0.193 RESID 150 (K): C 176.862 176.862 178.208 -1.346 RESID 150 (K): CA 58.351 58.351 58.543 -0.192 RESID 150 (K): CB 32.996 32.996 32.985 0.011 RESID 150 (K): H 8.880 8.880 8.703 0.177 RESID 151 (N): N 117.661 117.661 118.155 -0.494 RESID 151 (N): HA 4.463 4.463 4.494 -0.031 RESID 151 (N): C 174.654 174.654 177.657 -3.003 RESID 151 (N): CA 54.591 54.591 56.161 -1.570 RESID 151 (N): CB 37.578 37.578 37.988 -0.410 RESID 151 (N): H 9.036 9.036 8.650 0.386 RESID 152 (S): N 112.891 112.891 112.030 0.861 RESID 152 (S): HA 4.697 4.697 4.425 0.272 RESID 152 (S): C 175.168 175.168 175.015 0.153 RESID 152 (S): CA 57.309 57.309 59.793 -2.484 RESID 152 (S): CB 64.910 64.910 63.548 1.362 RESID 152 (S): H 7.879 7.879 8.337 -0.458 RESID 153 (G): N 112.014 112.014 107.789 4.225 RESID 153 (G): C 174.526 174.526 173.312 1.214 RESID 153 (G): CA 46.764 46.764 45.116 1.648 RESID 153 (G): H 8.666 8.666 7.758 0.908 RESID 154 (D): N 120.149 120.149 121.879 -1.730 RESID 154 (D): HA 4.523 4.523 4.880 -0.357 RESID 154 (D): C 175.522 175.522 175.077 0.445 RESID 154 (D): CA 54.241 54.241 53.571 0.670 RESID 154 (D): CB 40.872 40.872 42.038 -1.166 RESID 154 (D): H 8.466 8.466 8.571 -0.105 RESID 155 (K): N 120.808 120.808 119.350 1.458 RESID 155 (K): HA 4.328 4.328 4.576 -0.248 RESID 155 (K): C 175.608 175.608 175.737 -0.129 RESID 155 (K): CA 56.149 56.149 54.592 1.557 RESID 155 (K): CB 33.722 33.722 33.785 -0.063 RESID 155 (K): H 7.734 7.734 8.165 -0.431 RESID 156 (V): N 116.562 116.562 113.199 3.363 RESID 156 (V): HA 4.750 4.750 5.034 -0.284 RESID 156 (V): C 175.889 175.889 175.768 0.121 RESID 156 (V): CA 59.173 59.173 59.157 0.016 RESID 156 (V): CB 34.912 34.912 34.485 0.427 RESID 156 (V): H 7.950 7.950 7.974 -0.024 RESID 157 (A): N 125.977 125.977 126.524 -0.547 RESID 157 (A): HA 4.167 4.167 4.201 -0.034 RESID 157 (A): C 176.522 176.522 176.627 -0.105 RESID 157 (A): CA 52.288 52.288 51.579 0.709 RESID 157 (A): CB 20.406 20.406 18.396 2.010 RESID 157 (A): H 7.906 7.906 8.497 -0.591 RESID 158 (E): N 120.197 120.197 124.498 -4.301 RESID 158 (E): HA 4.903 4.903 4.956 -0.053 RESID 158 (E): C 173.637 173.637 175.613 -1.976 RESID 158 (E): CA 56.047 56.047 55.408 0.639 RESID 158 (E): CB 35.003 35.003 32.148 2.854 RESID 158 (E): H 7.937 7.937 7.657 0.280 RESID 159 (Y): N 118.334 118.334 120.966 -2.632 RESID 159 (Y): HA 5.565 5.565 5.233 0.332 RESID 159 (Y): C 174.450 174.450 173.883 0.567 RESID 159 (Y): CA 57.720 57.720 56.794 0.927 RESID 159 (Y): CB 43.959 43.959 43.547 0.412 RESID 159 (Y): H 8.459 8.459 7.806 0.653 RESID 160 (A): N 118.556 118.556 121.051 -2.495 RESID 160 (A): HA 5.504 5.504 5.316 0.188 RESID 160 (A): C 176.345 176.345 175.297 1.048 RESID 160 (A): CA 50.694 50.694 50.517 0.178 RESID 160 (A): CB 22.957 22.957 21.985 0.972 RESID 160 (A): H 8.280 8.280 8.961 -0.681 RESID 161 (I): N 120.632 120.632 122.543 -1.911 RESID 161 (I): HA 4.499 4.499 4.887 -0.388 RESID 161 (I): C 174.583 174.583 175.665 -1.082 RESID 161 (I): CA 60.379 60.379 59.498 0.881 RESID 161 (I): CB 43.741 43.741 42.755 0.986 RESID 161 (I): H 9.219 9.219 9.086 0.133 RESID 162 (S): N 124.538 124.538 121.850 2.688 RESID 162 (S): HA 3.306 3.306 3.777 -0.471 RESID 162 (S): C 175.098 175.098 175.415 -0.317 RESID 162 (S): CA 59.065 59.065 58.748 0.317 RESID 162 (S): CB 62.811 62.811 62.127 0.684 RESID 162 (S): H 9.562 9.562 8.871 0.691 RESID 163 (L): N 130.239 130.239 128.363 1.876 RESID 163 (L): HA 4.091 4.091 3.977 0.114 RESID 163 (L): C 178.459 178.459 177.974 0.485 RESID 163 (L): CA 57.766 57.766 57.884 -0.118 RESID 163 (L): CB 42.654 42.654 41.941 0.713 RESID 163 (L): H 8.248 8.248 7.975 0.273 RESID 164 (E): N 118.517 118.517 117.444 1.073 RESID 164 (E): HA 3.839 3.839 4.005 -0.166 RESID 164 (E): C 179.254 179.254 178.529 0.725 RESID 164 (E): CA 59.285 59.285 59.065 0.221 RESID 164 (E): CB 29.291 29.291 29.145 0.146 RESID 164 (E): H 8.652 8.652 7.741 0.911 RESID 165 (E): N 117.450 117.450 117.883 -0.433 RESID 165 (E): HA 3.904 3.904 4.201 -0.297 RESID 165 (E): C 179.324 179.324 178.792 0.532 RESID 165 (E): CA 59.294 59.294 57.719 1.575 RESID 165 (E): CB 30.232 30.232 30.151 0.081 RESID 165 (E): H 7.339 7.339 7.672 -0.333 RESID 166 (L): N 120.525 120.525 120.969 -0.444 RESID 166 (L): HA 3.781 3.781 4.073 -0.292 RESID 166 (L): C 178.581 178.581 179.032 -0.451 RESID 166 (L): CA 58.558 58.558 57.857 0.701 RESID 166 (L): CB 41.547 41.547 41.965 -0.418 RESID 166 (L): H 7.582 7.582 7.915 -0.333 RESID 167 (K): N 118.242 118.242 117.144 1.098 RESID 167 (K): HA 3.701 3.701 3.956 -0.255 RESID 167 (K): C 178.673 178.673 177.957 0.716 RESID 167 (K): CA 60.131 60.131 59.073 1.058 RESID 167 (K): CB 32.475 32.475 32.167 0.308 RESID 167 (K): H 8.759 8.759 8.113 0.646 RESID 168 (K): N 115.185 115.185 115.741 -0.556 RESID 168 (K): HA 3.900 3.900 4.188 -0.288 RESID 168 (K): C 176.750 176.750 177.340 -0.590 RESID 168 (K): CA 58.332 58.332 57.698 0.634 RESID 168 (K): CB 32.509 32.509 32.517 -0.008 RESID 168 (K): H 7.492 7.492 7.396 0.096 RESID 169 (N): N 113.491 113.491 115.304 -1.813 RESID 169 (N): HA 4.272 4.272 4.483 -0.211 RESID 169 (N): C 174.680 174.680 175.715 -1.035 RESID 169 (N): CA 54.678 54.678 53.389 1.289 RESID 169 (N): CB 40.335 40.335 39.289 1.046 RESID 169 (N): H 6.740 6.740 7.680 -0.940 RESID 170 (L): N 119.584 119.584 120.520 -0.936 RESID 170 (L): HA 4.107 4.107 4.367 -0.260 RESID 170 (L): C 173.992 173.992 176.195 -2.203 RESID 170 (L): CA 54.219 54.219 55.359 -1.140 RESID 170 (L): CB 41.488 41.488 42.296 -0.808 RESID 170 (L): H 7.686 7.686 7.335 0.351 N HA C CA CB H RESID 23 (H): -3.940 -0.964 -0.114 1.887 0.764 -0.209 RESID 24 (T): 1.299 0.139 -0.080 -0.264 -0.124 -0.090 RESID 25 (S): 2.834 0.072 0.505 0.112 0.018 0.127 RESID 26 (Y): -1.441 0.210 1.207 0.863 1.389 -0.033 RESID 27 (D): 2.274 0.115 0.298 -0.144 -0.039 -0.027 RESID 28 (E): -0.238 -0.243 0.954 0.836 -0.579 -0.248 RESID 29 (Q): 0.933 -0.499 1.846 1.471 -1.870 -0.206 RESID 30 (S): 0.346 -0.468 0.820 1.064 -1.082 -0.258 RESID 31 (S): 1.743 -0.202 0.157 0.591 -0.317 -0.329 RESID 32 (G): 0.004 ----- 1.504 0.889 ----- 0.556 RESID 33 (E): -0.888 -0.381 1.055 0.343 2.347 -0.154 RESID 34 (S): -1.416 -0.315 0.986 1.165 -1.153 0.430 RESID 35 (K): -0.594 -0.017 -0.306 -0.548 0.672 -0.051 RESID 36 (V): -0.025 -0.245 0.250 1.143 1.638 -0.129 RESID 37 (K): 5.894 0.014 0.062 -0.509 -0.129 0.568 RESID 38 (K): 3.431 -0.190 0.685 0.905 -0.787 0.239 RESID 39 (I): 0.095 0.319 -0.077 -1.764 -0.215 0.033 RESID 40 (E): 3.484 0.106 -1.004 0.116 1.116 1.726 RESID 41 (F): -1.811 0.071 -3.971 -2.318 0.999 0.366 RESID 42 (S): 0.639 0.212 0.087 -1.371 1.035 0.686 RESID 43 (K): 4.200 0.302 0.455 0.756 -1.436 0.391 RESID 44 (F): 5.542 0.030 -1.573 -0.799 -0.080 0.165 RESID 45 (T): -1.133 0.125 -0.107 -0.385 -0.148 0.198 RESID 46 (V): 0.229 0.104 -0.146 -0.503 0.944 0.264 RESID 47 (K): 0.981 0.484 0.688 -0.673 0.058 0.158 RESID 48 (I): -2.831 0.230 -0.300 -0.628 1.315 0.952 RESID 49 (K): 0.427 -0.056 0.557 1.152 0.862 0.308 RESID 50 (N): -0.699 0.372 -0.372 -0.751 0.035 -0.026 RESID 51 (K): -1.194 0.080 0.323 -0.560 0.905 -0.923 RESID 52 (D): -2.350 -0.046 0.166 -0.803 -0.017 0.102 RESID 53 (K): -0.285 -0.039 0.468 0.820 0.006 -0.235 RESID 54 (S): 3.172 -0.022 -0.913 0.820 -0.408 0.147 RESID 55 (G): -0.843 ----- -0.432 -0.313 ----- 0.106 RESID 56 (N): 0.312 -0.036 0.615 0.207 -0.611 -0.260 RESID 57 (W): -0.190 -0.131 -0.079 0.237 0.192 0.219 RESID 58 (T): -0.542 0.005 -0.373 -0.328 -0.154 0.505 RESID 59 (D): -1.209 0.007 -0.096 1.777 -0.731 -0.100 RESID 60 (L): 0.867 -0.008 0.087 1.185 -1.075 0.232 RESID 61 (G): -1.190 ----- -0.841 1.385 ----- -0.182 RESID 62 (D): 2.829 -0.017 -0.820 -0.540 -0.778 0.447 RESID 63 (L): -0.654 0.115 -0.504 0.075 0.995 0.617 RESID 64 (V): -1.143 0.179 -0.038 -0.995 1.583 0.344 RESID 65 (V): 0.928 0.162 -1.256 -0.650 1.703 0.893 RESID 66 (R): -4.282 0.531 -0.384 -0.231 2.067 -0.383 RESID 67 (K): -1.489 0.052 -0.414 0.270 0.248 0.663 RESID 68 (E): 4.745 0.440 -2.608 -1.990 1.748 0.085 RESID 69 (E): 0.697 -0.270 0.664 1.000 -0.521 -0.029 RESID 70 (N): -4.404 -0.091 0.440 -0.900 0.201 -0.249 RESID 71 (G): 2.196 ----- 1.176 0.051 ----- 1.080 RESID 72 (I): 0.900 0.306 -0.425 -0.654 1.885 0.209 RESID 73 (D): -0.547 -0.229 -0.268 0.159 0.283 -0.099 RESID 74 (T): -0.468 0.460 -0.047 -0.516 -0.445 -0.391 RESID 75 (G): 2.632 ----- -0.752 -0.092 ----- 1.041 RESID 76 (L): 1.020 0.034 0.115 0.515 1.026 -0.232 RESID 77 (N): 0.569 0.547 0.236 -0.770 -0.307 0.450 RESID 78 (A): 4.053 0.408 -0.890 -0.568 1.058 0.614 RESID 79 (G): 6.767 ----- 0.649 1.809 ----- 0.094 RESID 80 (G): 0.681 ----- 0.300 0.122 ----- 0.574 RESID 81 (H): 1.568 -0.160 0.803 -0.294 1.154 0.197 RESID 82 (S): 4.044 0.022 0.689 -0.541 -2.557 0.071 RESID 83 (A): 3.684 0.015 0.579 -1.025 1.289 -0.881 RESID 84 (T): 0.934 -0.128 -1.357 0.567 0.438 0.011 RESID 85 (F): 4.360 0.326 2.370 0.369 -1.481 0.830 RESID 86 (F): 0.904 0.329 0.014 1.603 0.497 -0.058 RESID 87 (S): 1.752 0.016 -0.128 -0.288 0.241 0.068 RESID 88 (L): 1.440 0.010 0.007 1.520 -0.669 0.098 RESID 89 (E): 2.572 -0.065 -0.373 0.721 1.325 0.251 RESID 90 (E): -0.547 -0.015 0.408 -0.713 -0.113 -0.401 RESID 91 (E): -2.519 0.025 0.146 0.725 0.102 0.419 RESID 92 (V): 1.975 0.066 -0.657 -0.436 0.866 -0.103 RESID 93 (V): -1.133 -0.316 -0.963 0.443 0.371 0.021 RESID 94 (N): 0.127 -0.012 0.957 0.680 -0.247 -0.370 RESID 95 (N): -0.014 0.205 -1.175 0.240 1.117 0.717 RESID 96 (F): -0.829 -0.986 -2.174 -0.302 -0.232 0.030 RESID 97 (V): -2.221 -0.392 -0.422 0.476 0.591 -0.158 RESID 98 (K): -0.400 -0.241 -0.535 -0.099 -0.025 -0.376 RESID 99 (V): 2.491 -0.491 2.741 0.499 0.181 0.930 RESID 100 (M): 0.276 -0.080 -2.116 -2.216 -2.168 0.379 RESID 101 (T): -10.558 0.058 -0.247 -1.492 0.449 -0.921 RESID 102 (E): -4.051 -0.009 1.397 0.324 -0.153 -0.272 RESID 103 (G): 2.300 ----- -2.060 -1.604 ----- 0.234 RESID 104 (G): 0.993 ----- -0.185 -0.174 ----- 0.073 RESID 105 (S): 0.327 0.485 0.746 -0.997 1.457 0.537 RESID 106 (F): -4.733 0.052 -3.162 -0.039 -1.454 0.359 RESID 107 (K): -2.364 -0.513 -0.897 -0.360 0.508 -0.408 RESID 108 (T): -0.070 -0.178 -0.883 0.561 -1.292 -0.962 RESID 109 (S): -2.886 0.334 1.742 -2.244 -0.875 0.121 RESID 110 (L): 5.517 -0.189 -0.022 0.467 0.122 -1.077 RESID 111 (Y): 1.473 -0.455 -1.163 0.620 1.115 0.244 RESID 112 (Y): -3.025 -0.119 -0.256 -0.138 0.649 -0.478 RESID 113 (G): -1.258 ----- -1.732 1.258 ----- -0.697 RESID 114 (Y): -0.865 0.277 -2.323 -3.873 1.199 0.406 RESID 115 (K): -6.584 -0.413 0.124 2.107 3.276 -2.687 RESID 116 (E): -2.105 -0.106 1.900 0.630 -1.334 -0.723 RESID 117 (E): 2.906 ----- 2.675 2.203 0.470 0.427 RESID 118 (Q): 4.271 -0.531 -0.387 1.208 -1.555 0.168 RESID 119 (S): -2.188 -0.421 0.708 -0.886 0.774 -0.342 RESID 120 (V): 1.026 -0.087 -1.629 1.009 0.747 -1.030 RESID 121 (I): -2.205 0.199 -0.256 -0.891 -0.890 -0.551 RESID 122 (N): 0.956 -0.053 1.331 1.430 -0.605 0.780 RESID 123 (G): 1.329 ----- 0.351 0.117 ----- -0.067 RESID 124 (I): -4.433 0.213 0.435 -0.227 1.812 0.902 RESID 125 (Q): -1.319 0.317 0.124 -1.277 1.414 0.062 RESID 126 (N): -0.387 0.452 -0.446 -0.288 -0.253 -0.624 RESID 127 (K): -2.010 -0.080 0.617 -0.613 -0.273 -0.427 RESID 128 (E): 5.777 -0.018 -1.227 -0.082 0.374 0.429 RESID 129 (I): 1.876 -0.056 -0.907 -0.097 -2.301 0.725 RESID 130 (I): -2.163 0.192 0.931 -0.318 1.448 -0.304 RESID 131 (T): -1.741 0.609 -0.102 -2.040 0.993 0.851 RESID 132 (K): -1.231 0.015 -0.176 -0.365 0.034 0.301 RESID 133 (I): -1.814 0.206 0.253 0.081 -0.401 -0.088 RESID 134 (E): 0.599 0.062 -0.709 -0.087 0.970 0.522 RESID 135 (K): -3.630 0.397 -0.001 -0.996 1.290 0.005 RESID 136 (I): -1.683 -0.085 0.251 0.332 2.301 0.202 RESID 137 (D): 1.539 -0.090 -0.022 0.289 -0.743 0.159 RESID 138 (G): -0.704 ----- -0.876 0.690 ----- 0.345 RESID 139 (T): -2.490 0.252 -0.840 -1.656 2.197 0.007 RESID 140 (E): -4.268 0.014 0.228 0.674 1.534 -0.108 RESID 141 (Y): 0.157 -0.478 -0.411 0.047 -0.858 0.360 RESID 142 (I): 1.504 -0.300 0.801 -0.815 -4.139 0.038 RESID 143 (T): -1.853 0.880 0.979 -0.900 -0.096 0.345 RESID 144 (F): -3.471 -0.212 -1.089 1.090 -0.896 1.067 RESID 145 (S): -2.850 0.923 0.240 -0.330 2.249 0.237 RESID 146 (G): -0.712 ----- -0.902 0.058 ----- 1.182 RESID 147 (D): 7.212 0.383 -0.461 -2.030 3.812 1.702 RESID 148 (K): -0.435 -0.491 -0.535 1.925 0.543 -0.142 RESID 149 (I): 0.849 0.078 1.786 -0.656 -1.118 0.190 RESID 150 (K): 5.836 -0.193 -1.346 -0.192 0.011 0.177 RESID 151 (N): -0.494 -0.031 -3.003 -1.570 -0.410 0.386 RESID 152 (S): 0.861 0.272 0.153 -2.484 1.362 -0.458 RESID 153 (G): 4.225 ----- 1.214 1.648 ----- 0.908 RESID 154 (D): -1.730 -0.357 0.445 0.670 -1.166 -0.105 RESID 155 (K): 1.458 -0.248 -0.129 1.557 -0.063 -0.431 RESID 156 (V): 3.363 -0.284 0.121 0.016 0.427 -0.024 RESID 157 (A): -0.547 -0.034 -0.105 0.709 2.010 -0.591 RESID 158 (E): -4.301 -0.053 -1.976 0.639 2.854 0.280 RESID 159 (Y): -2.632 0.332 0.567 0.927 0.412 0.653 RESID 160 (A): -2.495 0.188 1.048 0.178 0.972 -0.681 RESID 161 (I): -1.911 -0.388 -1.082 0.881 0.986 0.133 RESID 162 (S): 2.688 -0.471 -0.317 0.317 0.684 0.691 RESID 163 (L): 1.876 0.114 0.485 -0.118 0.713 0.273 RESID 164 (E): 1.073 -0.166 0.725 0.221 0.146 0.911 RESID 165 (E): -0.433 -0.297 0.532 1.575 0.081 -0.333 RESID 166 (L): -0.444 -0.292 -0.451 0.701 -0.418 -0.333 RESID 167 (K): 1.098 -0.255 0.716 1.058 0.308 0.646 RESID 168 (K): -0.556 -0.288 -0.590 0.634 -0.008 0.096 RESID 169 (N): -1.813 -0.211 -1.035 1.289 1.046 -0.940 RESID 170 (L): -0.936 -0.260 -2.203 -1.140 -0.808 0.351 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 149 Average Difference: -0.076 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 162 Average Difference: -0.009 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 149 Average Difference: 0.094 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 149 Average Difference: -0.030 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 135 Average Difference: -0.260 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 149 Average Difference: -0.099 +/- 0.553 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 121.395 0.263 RESID 22 (I): HA 4.102 4.102 4.010 0.092 RESID 22 (I): C 175.789 175.789 176.043 -0.254 RESID 22 (I): CA 61.047 61.047 62.346 -1.299 RESID 22 (I): CB 38.686 38.686 38.400 0.286 RESID 22 (I): H 8.103 8.103 8.215 -0.112 RESID 23 (H): N 122.480 122.480 121.316 1.164 RESID 23 (H): HA 3.938 3.938 4.671 -0.733 RESID 23 (H): C 174.955 174.955 174.793 0.162 RESID 23 (H): CA 57.516 57.516 56.099 1.417 RESID 23 (H): CB 30.708 30.708 30.458 0.250 RESID 23 (H): H 8.341 8.341 8.044 0.297 RESID 24 (T): N 117.908 117.908 115.794 2.114 RESID 24 (T): HA 4.341 4.341 4.361 -0.020 RESID 24 (T): C 174.238 174.238 173.120 1.118 RESID 24 (T): CA 61.563 61.563 60.706 0.857 RESID 24 (T): CB 70.142 70.142 70.352 -0.210 RESID 24 (T): H 8.413 8.413 7.793 0.620 RESID 25 (S): N 117.761 117.761 114.521 3.240 RESID 25 (S): HA 4.414 4.414 4.910 -0.496 RESID 25 (S): C 174.211 174.211 172.445 1.766 RESID 25 (S): CA 58.373 58.373 57.164 1.209 RESID 25 (S): CB 63.763 63.763 64.274 -0.511 RESID 25 (S): H 8.363 8.363 8.265 0.098 RESID 26 (Y): N 122.174 122.174 120.902 1.272 RESID 26 (Y): HA 4.515 4.515 4.876 -0.361 RESID 26 (Y): C 175.548 175.548 174.472 1.076 RESID 26 (Y): CA 58.225 58.225 57.918 0.307 RESID 26 (Y): CB 38.624 38.624 40.485 -1.861 RESID 26 (Y): H 8.183 8.183 8.773 -0.590 RESID 27 (D): N 121.396 121.396 118.616 2.780 RESID 27 (D): HA 4.524 4.524 4.927 -0.403 RESID 27 (D): C 176.236 176.236 174.806 1.430 RESID 27 (D): CA 54.333 54.333 53.645 0.688 RESID 27 (D): CB 41.282 41.282 42.502 -1.220 RESID 27 (D): H 8.141 8.141 8.419 -0.278 RESID 28 (E): N 121.436 121.436 119.128 2.308 RESID 28 (E): HA 4.167 4.167 4.565 -0.398 RESID 28 (E): C 176.890 176.890 175.221 1.669 RESID 28 (E): CA 57.175 57.175 55.836 1.339 RESID 28 (E): CB 30.065 30.065 32.144 -2.079 RESID 28 (E): H 8.246 8.246 8.528 -0.282 RESID 29 (Q): N 120.268 120.268 122.153 -1.885 RESID 29 (Q): HA 4.314 4.314 4.698 -0.384 RESID 29 (Q): C 176.375 176.375 175.229 1.146 RESID 29 (Q): CA 56.269 56.269 55.723 0.546 RESID 29 (Q): CB 29.196 29.196 30.059 -0.863 RESID 29 (Q): H 8.338 8.338 8.706 -0.368 RESID 30 (S): N 116.345 116.345 118.419 -2.074 RESID 30 (S): HA 4.423 4.423 4.641 -0.218 RESID 30 (S): C 174.837 174.837 174.954 -0.117 RESID 30 (S): CA 58.527 58.527 58.527 -0.000 RESID 30 (S): CB 63.711 63.711 63.790 -0.079 RESID 30 (S): H 8.237 8.237 8.501 -0.264 RESID 31 (S): N 117.653 117.653 116.167 1.486 RESID 31 (S): HA 4.428 4.428 4.519 -0.091 RESID 31 (S): C 175.167 175.167 175.048 0.119 RESID 31 (S): CA 58.667 58.667 58.230 0.437 RESID 31 (S): CB 63.791 63.791 64.413 -0.622 RESID 31 (S): H 8.316 8.316 8.440 -0.124 RESID 32 (G): N 110.668 110.668 112.631 -1.963 RESID 32 (G): C 174.269 174.269 173.890 0.379 RESID 32 (G): CA 45.428 45.428 44.815 0.613 RESID 32 (G): H 8.376 8.376 8.018 0.358 RESID 33 (E): N 120.671 120.671 122.488 -1.817 RESID 33 (E): HA 4.266 4.266 4.212 0.054 RESID 33 (E): C 176.648 176.648 175.792 0.856 RESID 33 (E): CA 56.632 56.632 56.953 -0.321 RESID 33 (E): CB 30.338 30.338 29.136 1.202 RESID 33 (E): H 8.237 8.237 8.392 -0.155 RESID 34 (S): N 116.984 116.984 119.878 -2.894 RESID 34 (S): HA 4.381 4.381 4.672 -0.291 RESID 34 (S): C 174.615 174.615 173.118 1.497 RESID 34 (S): CA 58.433 58.433 57.564 0.869 RESID 34 (S): CB 63.598 63.598 65.312 -1.714 RESID 34 (S): H 8.366 8.366 8.168 0.198 RESID 35 (K): N 123.586 123.586 121.950 1.636 RESID 35 (K): HA 4.321 4.321 4.446 -0.125 RESID 35 (K): C 176.366 176.366 175.476 0.890 RESID 35 (K): CA 56.170 56.170 56.594 -0.424 RESID 35 (K): CB 32.986 32.986 32.721 0.265 RESID 35 (K): H 8.329 8.329 8.306 0.023 RESID 36 (V): N 121.344 121.344 123.260 -1.916 RESID 36 (V): HA 4.015 4.015 4.275 -0.260 RESID 36 (V): C 175.747 175.747 174.143 1.604 RESID 36 (V): CA 62.238 62.238 61.946 0.292 RESID 36 (V): CB 32.774 32.774 33.949 -1.175 RESID 36 (V): H 8.030 8.030 8.241 -0.211 RESID 37 (K): N 126.769 126.769 126.366 0.403 RESID 37 (K): HA 4.281 4.281 4.748 -0.467 RESID 37 (K): C 175.867 175.867 175.151 0.716 RESID 37 (K): CA 56.033 56.033 55.337 0.696 RESID 37 (K): CB 33.117 33.117 34.825 -1.708 RESID 37 (K): H 8.378 8.378 8.233 0.145 RESID 38 (K): N 124.778 124.778 121.083 3.695 RESID 38 (K): HA 4.317 4.317 4.527 -0.210 RESID 38 (K): C 176.011 176.011 175.738 0.273 RESID 38 (K): CA 56.002 56.002 55.736 0.266 RESID 38 (K): CB 33.440 33.440 32.226 1.214 RESID 38 (K): H 8.401 8.401 8.278 0.123 RESID 39 (I): N 123.440 123.440 125.558 -2.118 RESID 39 (I): HA 4.209 4.209 4.135 0.074 RESID 39 (I): C 176.063 176.063 177.772 -1.709 RESID 39 (I): CA 60.170 60.170 59.560 0.610 RESID 39 (I): CB 37.911 37.911 38.390 -0.479 RESID 39 (I): H 8.314 8.314 8.505 -0.191 RESID 40 (E): N 126.731 126.731 122.366 4.365 RESID 40 (E): HA 4.370 4.370 3.957 0.413 RESID 40 (E): C 176.397 176.397 177.720 -1.323 RESID 40 (E): CA 56.399 56.399 58.707 -2.308 RESID 40 (E): CB 31.460 31.460 29.313 2.147 RESID 40 (E): H 9.424 9.424 8.682 0.742 RESID 41 (F): N 119.386 119.386 115.361 4.025 RESID 41 (F): HA 4.724 4.724 4.787 -0.063 RESID 41 (F): C 173.027 173.027 176.789 -3.762 RESID 41 (F): CA 57.370 57.370 56.624 0.746 RESID 41 (F): CB 39.458 39.458 38.701 0.757 RESID 41 (F): H 8.032 8.032 7.521 0.511 RESID 42 (S): N 114.993 114.993 114.891 0.102 RESID 42 (S): HA 4.608 4.608 4.271 0.337 RESID 42 (S): C 174.066 174.066 173.825 0.241 RESID 42 (S): CA 58.585 58.585 60.547 -1.962 RESID 42 (S): CB 64.154 64.154 63.311 0.843 RESID 42 (S): H 8.968 8.968 8.063 0.905 RESID 43 (K): N 121.540 121.540 115.608 5.932 RESID 43 (K): HA 5.561 5.561 5.166 0.395 RESID 43 (K): C 174.981 174.981 175.035 -0.054 RESID 43 (K): CA 55.952 55.952 54.721 1.231 RESID 43 (K): CB 34.829 34.829 36.203 -1.375 RESID 43 (K): H 8.154 8.154 7.285 0.869 RESID 44 (F): N 120.529 120.529 116.712 3.817 RESID 44 (F): HA 5.003 5.003 4.984 0.019 RESID 44 (F): C 171.621 171.621 173.223 -1.602 RESID 44 (F): CA 56.626 56.626 56.938 -0.312 RESID 44 (F): CB 41.101 41.101 41.559 -0.458 RESID 44 (F): H 8.627 8.627 8.788 -0.161 RESID 45 (T): N 115.105 115.105 116.658 -1.553 RESID 45 (T): HA 5.436 5.436 5.055 0.381 RESID 45 (T): C 173.915 173.915 173.702 0.213 RESID 45 (T): CA 60.837 60.837 61.694 -0.857 RESID 45 (T): CB 71.049 71.049 70.695 0.354 RESID 45 (T): H 8.543 8.543 8.436 0.107 RESID 46 (V): N 119.111 119.111 121.698 -2.587 RESID 46 (V): HA 4.863 4.863 4.731 0.132 RESID 46 (V): C 174.146 174.146 174.896 -0.750 RESID 46 (V): CA 58.535 58.535 58.821 -0.286 RESID 46 (V): CB 35.375 35.375 34.948 0.427 RESID 46 (V): H 9.026 9.026 8.372 0.654 RESID 47 (K): N 122.674 122.674 121.313 1.361 RESID 47 (K): HA 4.841 4.841 4.457 0.384 RESID 47 (K): C 176.640 176.640 176.378 0.262 RESID 47 (K): CA 56.289 56.289 57.842 -1.553 RESID 47 (K): CB 32.381 32.381 33.067 -0.686 RESID 47 (K): H 8.704 8.704 8.725 -0.021 RESID 48 (I): N 120.567 120.567 120.043 0.524 RESID 48 (I): HA 5.294 5.294 4.781 0.513 RESID 48 (I): C 173.674 173.674 173.737 -0.063 RESID 48 (I): CA 59.008 59.008 60.202 -1.194 RESID 48 (I): CB 43.394 43.394 42.191 1.203 RESID 48 (I): H 8.766 8.766 7.858 0.908 RESID 49 (K): N 127.284 127.284 126.513 0.771 RESID 49 (K): HA 5.196 5.196 5.259 -0.063 RESID 49 (K): C 175.526 175.526 174.870 0.656 RESID 49 (K): CA 55.400 55.400 54.365 1.035 RESID 49 (K): CB 37.556 37.556 36.599 0.957 RESID 49 (K): H 9.294 9.294 9.047 0.247 RESID 50 (N): N 117.843 117.843 118.439 -0.596 RESID 50 (N): HA 5.855 5.855 5.544 0.311 RESID 50 (N): C 173.939 173.939 174.119 -0.180 RESID 50 (N): CA 51.276 51.276 52.124 -0.848 RESID 50 (N): CB 42.636 42.636 42.835 -0.199 RESID 50 (N): H 9.292 9.292 9.323 -0.031 RESID 51 (K): N 120.763 120.763 121.503 -0.740 RESID 51 (K): HA 4.360 4.360 4.399 -0.039 RESID 51 (K): C 176.971 176.971 176.706 0.265 RESID 51 (K): CA 55.522 55.522 56.006 -0.484 RESID 51 (K): CB 33.837 33.837 33.165 0.672 RESID 51 (K): H 7.272 7.272 8.092 -0.820 RESID 52 (D): N 124.813 124.813 127.335 -2.522 RESID 52 (D): HA 4.494 4.494 4.595 -0.101 RESID 52 (D): C 178.348 178.348 178.017 0.331 RESID 52 (D): CA 52.399 52.399 53.280 -0.881 RESID 52 (D): CB 41.332 41.332 41.224 0.108 RESID 52 (D): H 8.619 8.619 8.442 0.177 RESID 53 (K): N 117.379 117.379 118.989 -1.610 RESID 53 (K): HA 4.006 4.006 4.048 -0.042 RESID 53 (K): C 177.515 177.515 177.326 0.189 RESID 53 (K): CA 58.901 58.901 58.875 0.026 RESID 53 (K): CB 31.852 31.852 32.258 -0.406 RESID 53 (K): H 8.288 8.288 8.588 -0.300 RESID 54 (S): N 115.138 115.138 113.153 1.985 RESID 54 (S): HA 4.451 4.451 4.404 0.047 RESID 54 (S): C 173.965 173.965 174.669 -0.704 RESID 54 (S): CA 58.442 58.442 58.362 0.080 RESID 54 (S): CB 63.953 63.953 63.549 0.404 RESID 54 (S): H 8.060 8.060 7.741 0.319 RESID 55 (G): N 108.958 108.958 109.526 -0.568 RESID 55 (G): C 173.128 173.128 173.385 -0.257 RESID 55 (G): CA 45.019 45.019 45.071 -0.052 RESID 55 (G): H 7.965 7.965 7.820 0.145 RESID 56 (N): N 119.113 119.113 118.091 1.022 RESID 56 (N): HA 4.671 4.671 4.683 -0.012 RESID 56 (N): C 175.110 175.110 174.358 0.752 RESID 56 (N): CA 51.917 51.917 51.770 0.146 RESID 56 (N): CB 39.826 39.826 41.504 -1.678 RESID 56 (N): H 8.140 8.140 8.632 -0.492 RESID 57 (W): N 123.338 123.338 122.393 0.945 RESID 57 (W): HA 4.710 4.710 4.842 -0.132 RESID 57 (W): C 176.939 176.939 177.076 -0.137 RESID 57 (W): CA 57.354 57.354 57.203 0.151 RESID 57 (W): CB 30.127 30.127 30.034 0.093 RESID 57 (W): H 8.585 8.585 8.177 0.408 RESID 58 (T): N 119.326 119.326 119.663 -0.337 RESID 58 (T): HA 4.672 4.672 4.619 0.053 RESID 58 (T): C 172.866 172.866 173.126 -0.260 RESID 58 (T): CA 60.382 60.382 60.765 -0.383 RESID 58 (T): CB 71.617 71.617 71.722 -0.105 RESID 58 (T): H 9.531 9.531 9.143 0.388 RESID 59 (D): N 124.683 124.683 127.896 -3.213 RESID 59 (D): HA 4.471 4.471 4.504 -0.033 RESID 59 (D): C 175.085 175.085 175.885 -0.800 RESID 59 (D): CA 57.143 57.143 56.342 0.801 RESID 59 (D): CB 40.513 40.513 41.348 -0.835 RESID 59 (D): H 8.569 8.569 8.764 -0.195 RESID 60 (L): N 125.831 125.831 126.326 -0.495 RESID 60 (L): HA 4.624 4.624 4.593 0.031 RESID 60 (L): C 175.696 175.696 175.980 -0.284 RESID 60 (L): CA 55.849 55.849 54.434 1.415 RESID 60 (L): CB 43.167 43.167 43.802 -0.635 RESID 60 (L): H 8.686 8.686 8.439 0.247 RESID 61 (G): N 103.452 103.452 104.952 -1.500 RESID 61 (G): C 171.024 171.024 172.181 -1.157 RESID 61 (G): CA 46.548 46.548 45.315 1.233 RESID 61 (G): H 7.371 7.371 7.637 -0.266 RESID 62 (D): N 123.647 123.647 120.526 3.121 RESID 62 (D): HA 5.339 5.339 5.436 -0.097 RESID 62 (D): C 173.343 173.343 173.759 -0.416 RESID 62 (D): CA 53.103 53.103 53.719 -0.616 RESID 62 (D): CB 44.155 44.155 45.898 -1.743 RESID 62 (D): H 8.531 8.531 8.033 0.498 RESID 63 (L): N 125.040 125.040 123.598 1.442 RESID 63 (L): HA 5.013 5.013 4.696 0.317 RESID 63 (L): C 174.579 174.579 175.271 -0.692 RESID 63 (L): CA 52.944 52.944 53.753 -0.809 RESID 63 (L): CB 44.403 44.403 44.592 -0.189 RESID 63 (L): H 9.674 9.674 8.955 0.719 RESID 64 (V): N 128.001 128.001 129.132 -1.131 RESID 64 (V): HA 4.429 4.429 4.227 0.202 RESID 64 (V): C 175.506 175.506 175.262 0.244 RESID 64 (V): CA 60.930 60.930 62.050 -1.120 RESID 64 (V): CB 32.657 32.657 30.343 2.314 RESID 64 (V): H 9.380 9.380 9.067 0.313 RESID 65 (V): N 130.035 130.035 129.232 0.803 RESID 65 (V): HA 3.971 3.971 3.918 0.053 RESID 65 (V): C 173.633 173.633 174.701 -1.068 RESID 65 (V): CA 61.631 61.631 61.436 0.195 RESID 65 (V): CB 31.282 31.282 30.243 1.039 RESID 65 (V): H 8.912 8.912 8.294 0.618 RESID 66 (R): N 124.079 124.079 128.191 -4.112 RESID 66 (R): HA 5.049 5.049 4.479 0.570 RESID 66 (R): C 174.282 174.282 174.650 -0.368 RESID 66 (R): CA 54.517 54.517 54.785 -0.268 RESID 66 (R): CB 34.148 34.148 31.848 2.300 RESID 66 (R): H 8.679 8.679 9.084 -0.405 RESID 67 (K): N 125.614 125.614 127.407 -1.793 RESID 67 (K): HA 4.449 4.449 4.324 0.125 RESID 67 (K): C 175.724 175.724 175.576 0.148 RESID 67 (K): CA 55.211 55.211 55.136 0.075 RESID 67 (K): CB 31.952 31.952 31.890 0.062 RESID 67 (K): H 8.728 8.728 8.036 0.692 RESID 68 (E): N 129.498 129.498 125.200 4.298 RESID 68 (E): HA 4.644 4.644 4.267 0.377 RESID 68 (E): C 175.458 175.458 177.743 -2.285 RESID 68 (E): CA 54.342 54.342 55.559 -1.217 RESID 68 (E): CB 31.929 31.929 30.315 1.614 RESID 68 (E): H 8.108 8.108 7.862 0.246 RESID 69 (E): N 120.256 120.256 120.071 0.185 RESID 69 (E): HA 3.861 3.861 4.234 -0.373 RESID 69 (E): C 177.059 177.059 177.000 0.059 RESID 69 (E): CA 59.739 59.739 58.511 1.228 RESID 69 (E): CB 29.169 29.169 29.748 -0.579 RESID 69 (E): H 8.739 8.739 8.711 0.028 RESID 70 (N): N 113.475 113.475 117.153 -3.678 RESID 70 (N): HA 4.857 4.857 4.887 -0.030 RESID 70 (N): C 174.568 174.568 174.418 0.150 RESID 70 (N): CA 51.934 51.934 52.761 -0.827 RESID 70 (N): CB 39.441 39.441 38.564 0.877 RESID 70 (N): H 7.939 7.939 8.336 -0.397 RESID 71 (G): N 109.686 109.686 107.319 2.367 RESID 71 (G): C 173.129 173.129 172.264 0.865 RESID 71 (G): CA 44.846 44.846 44.487 0.359 RESID 71 (G): H 8.828 8.828 7.298 1.530 RESID 72 (I): N 121.127 121.127 120.237 0.890 RESID 72 (I): HA 4.843 4.843 4.584 0.259 RESID 72 (I): C 173.362 173.362 173.785 -0.423 RESID 72 (I): CA 59.636 59.636 60.146 -0.510 RESID 72 (I): CB 43.589 43.589 41.319 2.271 RESID 72 (I): H 8.128 8.128 7.839 0.289 RESID 73 (D): N 126.315 126.315 125.392 0.923 RESID 73 (D): HA 5.167 5.167 5.022 0.145 RESID 73 (D): C 174.750 174.750 174.588 0.162 RESID 73 (D): CA 53.162 53.162 52.460 0.702 RESID 73 (D): CB 44.978 44.978 44.865 0.113 RESID 73 (D): H 8.772 8.772 8.523 0.249 RESID 74 (T): N 113.015 113.015 115.567 -2.552 RESID 74 (T): HA 5.572 5.572 5.261 0.311 RESID 74 (T): C 173.614 173.614 173.542 0.072 RESID 74 (T): CA 58.733 58.733 59.366 -0.633 RESID 74 (T): CB 71.012 71.012 71.570 -0.558 RESID 74 (T): H 8.347 8.347 8.575 -0.228 RESID 75 (G): N 112.492 112.492 109.485 3.007 RESID 75 (G): C 170.952 170.952 172.167 -1.215 RESID 75 (G): CA 44.249 44.249 44.706 -0.457 RESID 75 (G): H 9.259 9.259 8.392 0.867 RESID 76 (L): N 125.155 125.155 125.998 -0.843 RESID 76 (L): HA 4.938 4.938 4.664 0.274 RESID 76 (L): C 174.874 174.874 174.872 0.002 RESID 76 (L): CA 53.275 53.275 54.628 -1.353 RESID 76 (L): CB 44.888 44.888 42.816 2.072 RESID 76 (L): H 8.686 8.686 8.508 0.178 RESID 77 (N): N 125.999 125.999 125.727 0.272 RESID 77 (N): HA 5.566 5.566 5.133 0.433 RESID 77 (N): C 174.084 174.084 173.240 0.844 RESID 77 (N): CA 51.687 51.687 52.694 -1.007 RESID 77 (N): CB 39.168 39.168 40.620 -1.452 RESID 77 (N): H 9.044 9.044 8.877 0.167 RESID 78 (A): N 127.701 127.701 129.315 -1.614 RESID 78 (A): HA 4.802 4.802 4.785 0.017 RESID 78 (A): C 177.648 177.648 177.325 0.323 RESID 78 (A): CA 51.309 51.309 50.302 1.007 RESID 78 (A): CB 20.880 20.880 19.965 0.915 RESID 78 (A): H 8.848 8.848 8.664 0.184 RESID 79 (G): N 114.006 114.006 112.794 1.212 RESID 79 (G): C 175.290 175.290 175.441 -0.151 RESID 79 (G): CA 47.274 47.274 46.506 0.768 RESID 79 (G): H 9.187 9.187 8.745 0.442 RESID 80 (G): N 109.673 109.673 112.584 -2.911 RESID 80 (G): C 173.590 173.590 173.497 0.093 RESID 80 (G): CA 45.304 45.304 44.691 0.613 RESID 80 (G): H 8.809 8.809 8.804 0.005 RESID 81 (H): N 121.025 121.025 119.515 1.510 RESID 81 (H): HA 4.713 4.713 4.901 -0.188 RESID 81 (H): C 173.845 173.845 173.102 0.743 RESID 81 (H): CA 55.512 55.512 56.051 -0.539 RESID 81 (H): CB 33.293 33.293 32.856 0.437 RESID 81 (H): H 7.960 7.960 7.825 0.135 RESID 82 (S): N 121.145 121.145 119.659 1.486 RESID 82 (S): HA 5.548 5.548 5.462 0.086 RESID 82 (S): C 173.236 173.236 172.108 1.128 RESID 82 (S): CA 56.764 56.764 57.237 -0.473 RESID 82 (S): CB 64.349 64.349 66.452 -2.103 RESID 82 (S): H 8.219 8.219 8.159 0.060 RESID 83 (A): N 126.866 126.866 123.618 3.248 RESID 83 (A): HA 4.502 4.502 4.568 -0.066 RESID 83 (A): C 176.119 176.119 175.347 0.772 RESID 83 (A): CA 51.292 51.292 51.703 -0.411 RESID 83 (A): CB 22.519 22.519 21.840 0.679 RESID 83 (A): H 8.027 8.027 8.703 -0.676 RESID 84 (T): N 117.798 117.798 116.475 1.323 RESID 84 (T): HA 4.202 4.202 4.274 -0.072 RESID 84 (T): C 172.498 172.498 173.818 -1.320 RESID 84 (T): CA 64.824 64.824 64.055 0.769 RESID 84 (T): CB 68.822 68.822 68.375 0.447 RESID 84 (T): H 8.273 8.273 8.203 0.070 RESID 85 (F): N 131.757 131.757 125.714 6.043 RESID 85 (F): HA 4.807 4.807 4.477 0.330 RESID 85 (F): C 176.135 176.135 173.845 2.290 RESID 85 (F): CA 60.023 60.023 59.171 0.852 RESID 85 (F): CB 40.199 40.199 42.120 -1.921 RESID 85 (F): H 9.697 9.697 8.534 1.163 RESID 86 (F): N 111.641 111.641 111.288 0.353 RESID 86 (F): HA 5.132 5.132 4.941 0.191 RESID 86 (F): C 172.878 172.878 172.837 0.041 RESID 86 (F): CA 57.755 57.755 55.993 1.762 RESID 86 (F): CB 41.420 41.420 41.189 0.231 RESID 86 (F): H 7.519 7.519 7.707 -0.188 RESID 87 (S): N 115.945 115.945 114.395 1.550 RESID 87 (S): HA 5.531 5.531 5.309 0.222 RESID 87 (S): C 172.950 172.950 173.167 -0.217 RESID 87 (S): CA 57.232 57.232 57.312 -0.080 RESID 87 (S): CB 66.926 66.926 66.558 0.368 RESID 87 (S): H 9.398 9.398 9.280 0.118 RESID 88 (L): N 118.674 118.674 117.587 1.087 RESID 88 (L): HA 5.056 5.056 5.055 0.001 RESID 88 (L): C 175.519 175.519 175.623 -0.104 RESID 88 (L): CA 54.930 54.930 53.272 1.659 RESID 88 (L): CB 44.255 44.255 44.755 -0.500 RESID 88 (L): H 9.123 9.123 8.933 0.190 RESID 89 (E): N 121.094 121.094 119.263 1.831 RESID 89 (E): HA 4.434 4.434 4.322 0.112 RESID 89 (E): C 177.285 177.285 178.028 -0.743 RESID 89 (E): CA 56.055 56.055 55.507 0.548 RESID 89 (E): CB 31.781 31.781 30.579 1.202 RESID 89 (E): H 8.915 8.915 8.787 0.128 RESID 90 (E): N 121.440 121.440 123.201 -1.761 RESID 90 (E): HA 3.971 3.971 4.014 -0.043 RESID 90 (E): C 178.731 178.731 178.364 0.367 RESID 90 (E): CA 59.171 59.171 59.576 -0.405 RESID 90 (E): CB 29.604 29.604 28.956 0.648 RESID 90 (E): H 8.447 8.447 9.054 -0.607 RESID 91 (E): N 115.741 115.741 118.253 -2.512 RESID 91 (E): HA 4.169 4.169 4.205 -0.036 RESID 91 (E): C 176.817 176.817 177.095 -0.278 RESID 91 (E): CA 58.878 58.878 58.012 0.866 RESID 91 (E): CB 29.299 29.299 29.421 -0.122 RESID 91 (E): H 9.053 9.053 8.576 0.477 RESID 92 (V): N 117.758 117.758 116.342 1.416 RESID 92 (V): HA 4.324 4.324 4.196 0.128 RESID 92 (V): C 175.784 175.784 176.551 -0.767 RESID 92 (V): CA 61.604 61.604 61.878 -0.274 RESID 92 (V): CB 33.306 33.306 32.687 0.619 RESID 92 (V): H 7.785 7.785 7.824 -0.039 RESID 93 (V): N 121.965 121.965 122.490 -0.525 RESID 93 (V): HA 3.305 3.305 3.606 -0.301 RESID 93 (V): C 176.584 176.584 177.613 -1.029 RESID 93 (V): CA 67.814 67.814 67.210 0.604 RESID 93 (V): CB 31.254 31.254 30.870 0.384 RESID 93 (V): H 7.630 7.630 7.493 0.137 RESID 94 (N): N 116.840 116.840 115.718 1.122 RESID 94 (N): HA 4.395 4.395 4.434 -0.039 RESID 94 (N): C 178.056 178.056 177.097 0.959 RESID 94 (N): CA 56.808 56.808 55.881 0.927 RESID 94 (N): CB 37.422 37.422 37.617 -0.195 RESID 94 (N): H 8.662 8.662 9.040 -0.378 RESID 95 (N): N 119.903 119.903 119.644 0.259 RESID 95 (N): HA 4.573 4.573 4.382 0.191 RESID 95 (N): C 176.018 176.018 177.266 -1.248 RESID 95 (N): CA 56.115 56.115 55.775 0.340 RESID 95 (N): CB 39.008 39.008 37.952 1.056 RESID 95 (N): H 8.364 8.364 7.716 0.648 RESID 96 (F): N 120.574 120.574 121.592 -1.018 RESID 96 (F): HA 3.436 3.436 4.401 -0.965 RESID 96 (F): C 175.391 175.391 177.486 -2.095 RESID 96 (F): CA 61.168 61.168 61.545 -0.377 RESID 96 (F): CB 39.263 39.263 39.386 -0.123 RESID 96 (F): H 8.781 8.781 8.798 -0.017 RESID 97 (V): N 116.641 116.641 118.700 -2.059 RESID 97 (V): HA 3.078 3.078 3.353 -0.275 RESID 97 (V): C 177.328 177.328 177.662 -0.334 RESID 97 (V): CA 66.882 66.882 66.352 0.530 RESID 97 (V): CB 31.674 31.674 31.044 0.630 RESID 97 (V): H 8.112 8.112 7.998 0.114 RESID 98 (K): N 118.744 118.744 118.523 0.221 RESID 98 (K): HA 3.829 3.829 4.065 -0.236 RESID 98 (K): C 178.458 178.458 179.081 -0.623 RESID 98 (K): CA 59.464 59.464 59.516 -0.052 RESID 98 (K): CB 32.862 32.862 32.921 -0.059 RESID 98 (K): H 7.205 7.205 7.494 -0.289 RESID 99 (V): N 117.524 117.524 116.244 1.280 RESID 99 (V): HA 3.542 3.542 4.037 -0.495 RESID 99 (V): C 179.869 179.869 177.472 2.397 RESID 99 (V): CA 65.258 65.258 65.005 0.253 RESID 99 (V): CB 30.946 30.946 30.996 -0.050 RESID 99 (V): H 8.801 8.801 7.870 0.931 RESID 100 (M): N 118.084 118.084 117.755 0.329 RESID 100 (M): HA 4.363 4.363 4.391 -0.028 RESID 100 (M): C 173.419 173.419 175.550 -2.131 RESID 100 (M): CA 54.871 54.871 56.736 -1.865 RESID 100 (M): CB 30.403 30.403 32.252 -1.849 RESID 100 (M): H 7.936 7.936 8.017 -0.081 RESID 101 (T): N 98.633 98.633 108.131 -9.498 RESID 101 (T): HA 4.481 4.481 4.471 0.010 RESID 101 (T): C 175.633 175.633 175.236 0.397 RESID 101 (T): CA 61.276 61.276 62.945 -1.669 RESID 101 (T): CB 71.116 71.116 70.892 0.224 RESID 101 (T): H 6.872 6.872 7.604 -0.732 RESID 102 (E): N 116.446 116.446 120.547 -4.101 RESID 102 (E): HA 4.511 4.511 4.500 0.011 RESID 102 (E): C 177.524 177.524 175.977 1.547 RESID 102 (E): CA 56.440 56.440 55.692 0.748 RESID 102 (E): CB 32.670 32.670 32.841 -0.171 RESID 102 (E): H 8.012 8.012 8.434 -0.422 RESID 103 (G): N 110.008 110.008 107.846 2.162 RESID 103 (G): C 172.048 172.048 174.066 -2.018 RESID 103 (G): CA 43.366 43.366 44.812 -1.446 RESID 103 (G): H 7.662 7.662 7.350 0.312 RESID 104 (G): N 108.338 108.338 106.868 1.470 RESID 104 (G): C 171.098 171.098 171.238 -0.140 RESID 104 (G): CA 44.777 44.777 45.023 -0.246 RESID 104 (G): H 7.945 7.945 7.841 0.104 RESID 105 (S): N 115.693 115.693 115.890 -0.197 RESID 105 (S): HA 5.830 5.830 5.300 0.530 RESID 105 (S): C 173.498 173.498 172.986 0.512 RESID 105 (S): CA 56.368 56.368 57.676 -1.308 RESID 105 (S): CB 66.417 66.417 64.579 1.838 RESID 105 (S): H 8.380 8.380 7.719 0.661 RESID 106 (F): N 118.465 118.465 123.142 -4.677 RESID 106 (F): HA 4.910 4.910 4.819 0.091 RESID 106 (F): C 171.435 171.435 175.352 -3.917 RESID 106 (F): CA 55.978 55.978 56.423 -0.445 RESID 106 (F): CB 41.362 41.362 42.534 -1.172 RESID 106 (F): H 8.668 8.668 8.160 0.508 RESID 107 (K): N 120.523 120.523 122.278 -1.755 RESID 107 (K): HA 4.305 4.305 4.645 -0.340 RESID 107 (K): C 176.182 176.182 177.230 -1.048 RESID 107 (K): CA 55.728 55.728 56.479 -0.751 RESID 107 (K): CB 33.773 33.773 33.294 0.479 RESID 107 (K): H 8.170 8.170 8.593 -0.423 RESID 108 (T): N 114.065 114.065 111.556 2.509 RESID 108 (T): HA 4.488 4.488 4.839 -0.351 RESID 108 (T): C 173.924 173.924 174.992 -1.068 RESID 108 (T): CA 60.806 60.806 59.697 1.109 RESID 108 (T): CB 70.606 70.606 72.844 -2.238 RESID 108 (T): H 7.717 7.717 8.286 -0.569 RESID 109 (S): N 117.669 117.669 117.014 0.655 RESID 109 (S): HA 4.538 4.538 4.322 0.216 RESID 109 (S): C 176.265 176.265 174.704 1.561 RESID 109 (S): CA 59.684 59.684 61.002 -1.318 RESID 109 (S): CB 62.627 62.627 63.685 -1.058 RESID 109 (S): H 9.025 9.025 8.563 0.462 RESID 110 (L): N 122.502 122.502 119.625 2.877 RESID 110 (L): HA 4.663 4.663 4.984 -0.321 RESID 110 (L): C 174.426 174.426 174.251 0.175 RESID 110 (L): CA 54.712 54.712 54.545 0.167 RESID 110 (L): CB 46.991 46.991 47.066 -0.075 RESID 110 (L): H 7.206 7.206 7.900 -0.694 RESID 111 (Y): N 122.846 122.846 121.816 1.030 RESID 111 (Y): HA 4.512 4.512 5.034 -0.522 RESID 111 (Y): C 173.016 173.016 174.235 -1.219 RESID 111 (Y): CA 58.230 58.230 57.089 1.141 RESID 111 (Y): CB 41.621 41.621 40.632 0.989 RESID 111 (Y): H 8.464 8.464 8.337 0.127 RESID 112 (Y): N 124.215 124.215 127.598 -3.383 RESID 112 (Y): HA 4.479 4.479 4.469 0.010 RESID 112 (Y): C 176.308 176.308 176.359 -0.051 RESID 112 (Y): CA 58.645 58.645 59.480 -0.835 RESID 112 (Y): CB 40.248 40.248 39.438 0.810 RESID 112 (Y): H 7.800 7.800 8.889 -1.089 RESID 113 (G): N 105.222 105.222 105.771 -0.549 RESID 113 (G): C 171.965 171.965 173.535 -1.570 RESID 113 (G): CA 45.855 45.855 44.404 1.451 RESID 113 (G): H 6.798 6.798 7.472 -0.674 RESID 114 (Y): N 121.683 121.683 122.586 -0.903 RESID 114 (Y): HA 4.847 4.847 4.547 0.300 RESID 114 (Y): C 175.281 175.281 175.568 -0.287 RESID 114 (Y): CA 55.035 55.035 58.423 -3.388 RESID 114 (Y): CB 40.789 40.789 39.876 0.913 RESID 114 (Y): H 8.778 8.778 8.458 0.320 RESID 115 (K): N 119.987 119.987 122.131 -2.144 RESID 115 (K): HA 3.708 3.708 3.919 -0.211 RESID 115 (K): C 175.405 175.405 176.494 -1.089 RESID 115 (K): CA 58.829 58.829 57.279 1.550 RESID 115 (K): CB 33.096 33.096 32.616 0.480 RESID 115 (K): H 5.401 5.401 7.819 -2.418 RESID 116 (E): N 117.051 117.051 117.378 -0.327 RESID 116 (E): HA 4.346 4.346 3.953 0.393 RESID 116 (E): C 176.393 176.393 174.259 2.134 RESID 116 (E): CA 56.627 56.627 57.734 -1.107 RESID 116 (E): CB 29.883 29.883 28.785 1.098 RESID 116 (E): H 7.583 7.583 8.705 -1.122 RESID 117 (E): N 120.060 120.060 115.771 4.289 RESID 117 (E): C 178.366 178.366 176.278 2.088 RESID 117 (E): CA 57.015 57.015 54.710 2.305 RESID 117 (E): CB 32.376 32.376 32.169 0.207 RESID 117 (E): H 8.047 8.047 8.040 0.007 RESID 118 (Q): N 121.938 121.938 118.908 3.030 RESID 118 (Q): HA 3.957 3.957 4.448 -0.491 RESID 118 (Q): C 177.462 177.462 177.041 0.421 RESID 118 (Q): CA 59.145 59.145 57.498 1.647 RESID 118 (Q): CB 28.005 28.005 29.439 -1.434 RESID 118 (Q): H 8.911 8.911 8.885 0.026 RESID 119 (S): N 113.126 113.126 112.960 0.166 RESID 119 (S): HA 4.057 4.057 4.609 -0.552 RESID 119 (S): C 175.998 175.998 175.951 0.047 RESID 119 (S): CA 59.581 59.581 59.252 0.329 RESID 119 (S): CB 64.139 64.139 64.537 -0.397 RESID 119 (S): H 8.433 8.433 7.888 0.545 RESID 120 (V): N 123.203 123.203 122.839 0.364 RESID 120 (V): HA 4.023 4.023 4.102 -0.079 RESID 120 (V): C 175.262 175.262 177.160 -1.898 RESID 120 (V): CA 65.339 65.339 64.613 0.726 RESID 120 (V): CB 32.011 32.011 31.169 0.842 RESID 120 (V): H 7.206 7.206 7.980 -0.774 RESID 121 (I): N 117.668 117.668 120.561 -2.893 RESID 121 (I): HA 4.016 4.016 3.877 0.139 RESID 121 (I): C 177.206 177.206 176.676 0.530 RESID 121 (I): CA 63.076 63.076 63.774 -0.698 RESID 121 (I): CB 37.180 37.180 38.237 -1.057 RESID 121 (I): H 7.088 7.088 8.479 -1.391 RESID 122 (N): N 114.907 114.907 113.530 1.377 RESID 122 (N): HA 4.958 4.958 4.850 0.108 RESID 122 (N): C 176.159 176.159 175.188 0.971 RESID 122 (N): CA 54.155 54.155 53.187 0.968 RESID 122 (N): CB 41.071 41.071 40.898 0.173 RESID 122 (N): H 8.628 8.628 8.108 0.520 RESID 123 (G): N 110.203 110.203 108.873 1.330 RESID 123 (G): C 173.332 173.332 173.021 0.311 RESID 123 (G): CA 44.598 44.598 44.206 0.391 RESID 123 (G): H 8.201 8.201 7.990 0.211 RESID 124 (I): N 117.657 117.657 122.309 -4.652 RESID 124 (I): HA 4.391 4.391 4.187 0.204 RESID 124 (I): C 175.895 175.895 175.625 0.270 RESID 124 (I): CA 59.987 59.987 60.400 -0.413 RESID 124 (I): CB 41.246 41.246 39.016 2.230 RESID 124 (I): H 8.697 8.697 7.914 0.783 RESID 125 (Q): N 125.464 125.464 127.210 -1.746 RESID 125 (Q): HA 4.716 4.716 4.491 0.225 RESID 125 (Q): C 176.524 176.524 176.213 0.311 RESID 125 (Q): CA 55.350 55.350 56.178 -0.828 RESID 125 (Q): CB 30.532 30.532 29.407 1.125 RESID 125 (Q): H 8.692 8.692 8.671 0.021 RESID 126 (N): N 116.781 116.781 114.968 1.813 RESID 126 (N): HA 4.782 4.782 4.385 0.397 RESID 126 (N): C 174.174 174.174 174.648 -0.474 RESID 126 (N): CA 54.159 54.159 54.455 -0.296 RESID 126 (N): CB 37.012 37.012 37.214 -0.202 RESID 126 (N): H 7.926 7.926 8.591 -0.665 RESID 127 (K): N 118.761 118.761 121.257 -2.496 RESID 127 (K): HA 4.025 4.025 4.157 -0.132 RESID 127 (K): C 176.391 176.391 176.031 0.360 RESID 127 (K): CA 56.058 56.058 56.533 -0.475 RESID 127 (K): CB 33.075 33.075 33.115 -0.040 RESID 127 (K): H 7.157 7.157 7.597 -0.440 RESID 128 (E): N 132.000 132.000 126.400 5.600 RESID 128 (E): HA 4.391 4.391 4.432 -0.041 RESID 128 (E): C 174.446 174.446 175.647 -1.201 RESID 128 (E): CA 56.031 56.031 56.298 -0.267 RESID 128 (E): CB 30.573 30.573 30.225 0.348 RESID 128 (E): H 8.981 8.981 8.556 0.425 RESID 129 (I): N 129.425 129.425 127.189 2.236 RESID 129 (I): HA 4.120 4.120 4.224 -0.104 RESID 129 (I): C 173.679 173.679 174.711 -1.032 RESID 129 (I): CA 58.593 58.593 58.843 -0.250 RESID 129 (I): CB 36.372 36.372 39.011 -2.639 RESID 129 (I): H 8.605 8.605 7.908 0.697 RESID 130 (I): N 126.991 126.991 129.394 -2.403 RESID 130 (I): HA 4.685 4.685 4.562 0.123 RESID 130 (I): C 176.952 176.952 175.968 0.984 RESID 130 (I): CA 59.918 59.918 60.139 -0.221 RESID 130 (I): CB 39.603 39.603 38.130 1.473 RESID 130 (I): H 8.333 8.333 8.522 -0.189 RESID 131 (T): N 118.698 118.698 119.611 -0.913 RESID 131 (T): HA 5.903 5.903 5.239 0.664 RESID 131 (T): C 174.733 174.733 174.858 -0.125 RESID 131 (T): CA 58.391 58.391 60.663 -2.272 RESID 131 (T): CB 71.169 71.169 70.063 1.106 RESID 131 (T): H 9.556 9.556 8.584 0.972 RESID 132 (K): N 119.340 119.340 120.306 -0.966 RESID 132 (K): HA 4.711 4.711 4.711 -0.000 RESID 132 (K): C 174.454 174.454 174.431 0.023 RESID 132 (K): CA 54.841 54.841 55.169 -0.328 RESID 132 (K): CB 36.059 36.059 35.638 0.421 RESID 132 (K): H 8.986 8.986 8.691 0.295 RESID 133 (I): N 122.404 122.404 123.838 -1.434 RESID 133 (I): HA 5.053 5.053 4.765 0.288 RESID 133 (I): C 176.527 176.527 176.400 0.127 RESID 133 (I): CA 61.252 61.252 61.482 -0.230 RESID 133 (I): CB 38.328 38.328 38.364 -0.036 RESID 133 (I): H 8.560 8.560 8.734 -0.174 RESID 134 (E): N 128.438 128.438 128.033 0.405 RESID 134 (E): HA 4.727 4.727 4.660 0.067 RESID 134 (E): C 174.467 174.467 174.846 -0.379 RESID 134 (E): CA 54.922 54.922 54.878 0.044 RESID 134 (E): CB 34.668 34.668 34.161 0.506 RESID 134 (E): H 9.412 9.412 8.775 0.637 RESID 135 (K): N 123.027 123.027 122.502 0.525 RESID 135 (K): HA 4.957 4.957 4.936 0.021 RESID 135 (K): C 176.433 176.433 176.430 0.003 RESID 135 (K): CA 55.789 55.789 56.952 -1.163 RESID 135 (K): CB 33.535 33.535 33.641 -0.106 RESID 135 (K): H 8.790 8.790 8.623 0.167 RESID 136 (I): N 125.979 125.979 119.420 6.559 RESID 136 (I): HA 4.059 4.059 4.305 -0.246 RESID 136 (I): C 175.979 175.979 175.825 0.154 RESID 136 (I): CA 61.403 61.403 62.054 -0.651 RESID 136 (I): CB 39.308 39.308 39.480 -0.172 RESID 136 (I): H 9.023 9.023 8.215 0.808 RESID 137 (D): N 128.442 128.442 119.556 8.886 RESID 137 (D): HA 4.285 4.285 4.760 -0.475 RESID 137 (D): C 176.425 176.425 177.338 -0.913 RESID 137 (D): CA 55.459 55.459 53.969 1.490 RESID 137 (D): CB 39.833 39.833 42.882 -3.049 RESID 137 (D): H 9.394 9.394 8.434 0.960 RESID 138 (G): N 102.670 102.670 109.179 -6.509 RESID 138 (G): C 173.883 173.883 174.450 -0.567 RESID 138 (G): CA 45.635 45.635 44.955 0.680 RESID 138 (G): H 8.532 8.532 8.239 0.293 RESID 139 (T): N 118.157 118.157 119.159 -1.002 RESID 139 (T): HA 4.536 4.536 4.381 0.155 RESID 139 (T): C 172.950 172.950 173.886 -0.936 RESID 139 (T): CA 61.600 61.600 62.854 -1.254 RESID 139 (T): CB 71.414 71.414 69.831 1.583 RESID 139 (T): H 7.813 7.813 7.855 -0.042 RESID 140 (E): N 123.684 123.684 125.633 -1.949 RESID 140 (E): HA 4.419 4.419 4.315 0.104 RESID 140 (E): C 175.667 175.667 175.274 0.393 RESID 140 (E): CA 57.859 57.859 56.905 0.954 RESID 140 (E): CB 31.315 31.315 30.010 1.305 RESID 140 (E): H 8.806 8.806 8.697 0.109 RESID 141 (Y): N 123.889 123.889 123.049 0.840 RESID 141 (Y): HA 4.773 4.773 5.270 -0.497 RESID 141 (Y): C 174.941 174.941 175.547 -0.606 RESID 141 (Y): CA 57.473 57.473 57.219 0.254 RESID 141 (Y): CB 41.317 41.317 42.193 -0.876 RESID 141 (Y): H 9.458 9.458 8.970 0.488 RESID 142 (I): N 122.580 122.580 121.059 1.521 RESID 142 (I): HA 4.879 4.879 5.142 -0.263 RESID 142 (I): C 175.246 175.246 174.393 0.853 RESID 142 (I): CA 57.969 57.969 58.888 -0.919 RESID 142 (I): CB 37.954 37.954 42.282 -4.328 RESID 142 (I): H 9.181 9.181 9.089 0.092 RESID 143 (T): N 118.894 118.894 121.068 -2.174 RESID 143 (T): HA 5.959 5.959 5.071 0.888 RESID 143 (T): C 174.140 174.140 173.317 0.823 RESID 143 (T): CA 58.448 58.448 59.316 -0.868 RESID 143 (T): CB 71.840 71.840 71.680 0.160 RESID 143 (T): H 9.312 9.312 8.972 0.340 RESID 144 (F): N 113.633 113.633 116.951 -3.318 RESID 144 (F): HA 5.289 5.289 5.434 -0.145 RESID 144 (F): C 173.728 173.728 174.729 -1.001 RESID 144 (F): CA 56.725 56.725 55.650 1.075 RESID 144 (F): CB 41.335 41.335 41.827 -0.492 RESID 144 (F): H 8.548 8.548 7.433 1.115 RESID 145 (S): N 114.684 114.684 117.693 -3.009 RESID 145 (S): HA 5.515 5.515 4.534 0.981 RESID 145 (S): C 174.934 174.934 174.664 0.270 RESID 145 (S): CA 57.356 57.356 57.792 -0.436 RESID 145 (S): CB 65.118 65.118 62.997 2.121 RESID 145 (S): H 8.425 8.425 8.482 -0.057 RESID 146 (G): N 111.303 111.303 112.278 -0.975 RESID 146 (G): C 173.182 173.182 174.125 -0.943 RESID 146 (G): CA 43.956 43.956 43.780 0.176 RESID 146 (G): H 9.069 9.069 7.893 1.176 RESID 147 (D): N 127.236 127.236 118.341 8.895 RESID 147 (D): HA 4.932 4.932 4.538 0.394 RESID 147 (D): C 175.280 175.280 175.998 -0.718 RESID 147 (D): CA 52.141 52.141 54.212 -2.071 RESID 147 (D): CB 45.216 45.216 42.334 2.882 RESID 147 (D): H 10.227 10.227 8.603 1.624 RESID 148 (K): N 118.854 118.854 123.894 -5.040 RESID 148 (K): HA 4.443 4.443 4.646 -0.203 RESID 148 (K): C 176.246 176.246 176.616 -0.370 RESID 148 (K): CA 56.733 56.733 55.725 1.008 RESID 148 (K): CB 33.737 33.737 32.263 1.474 RESID 148 (K): H 8.313 8.313 8.438 -0.125 RESID 149 (I): N 122.932 122.932 121.707 1.225 RESID 149 (I): HA 4.291 4.291 4.187 0.104 RESID 149 (I): C 177.632 177.632 175.393 2.239 RESID 149 (I): CA 59.410 59.410 60.362 -0.952 RESID 149 (I): CB 37.690 37.690 39.248 -1.558 RESID 149 (I): H 8.252 8.252 7.857 0.395 RESID 150 (K): N 128.757 128.757 121.664 7.093 RESID 150 (K): HA 3.986 3.986 4.367 -0.381 RESID 150 (K): C 176.862 176.862 175.946 0.916 RESID 150 (K): CA 58.351 58.351 56.612 1.738 RESID 150 (K): CB 32.996 32.996 32.411 0.585 RESID 150 (K): H 8.880 8.880 8.840 0.040 RESID 151 (N): N 117.661 117.661 114.166 3.495 RESID 151 (N): HA 4.463 4.463 4.826 -0.363 RESID 151 (N): C 174.654 174.654 175.109 -0.455 RESID 151 (N): CA 54.591 54.591 53.593 0.998 RESID 151 (N): CB 37.578 37.578 37.955 -0.377 RESID 151 (N): H 9.036 9.036 8.210 0.826 RESID 152 (S): N 112.891 112.891 115.618 -2.727 RESID 152 (S): HA 4.697 4.697 4.584 0.113 RESID 152 (S): C 175.168 175.168 174.323 0.845 RESID 152 (S): CA 57.309 57.309 58.469 -1.160 RESID 152 (S): CB 64.910 64.910 64.396 0.514 RESID 152 (S): H 7.879 7.879 7.980 -0.101 RESID 153 (G): N 112.014 112.014 110.681 1.333 RESID 153 (G): C 174.526 174.526 174.561 -0.035 RESID 153 (G): CA 46.764 46.764 45.047 1.717 RESID 153 (G): H 8.666 8.666 7.987 0.679 RESID 154 (D): N 120.149 120.149 115.169 4.980 RESID 154 (D): HA 4.523 4.523 4.103 0.420 RESID 154 (D): C 175.522 175.522 175.175 0.347 RESID 154 (D): CA 54.241 54.241 55.507 -1.266 RESID 154 (D): CB 40.872 40.872 39.768 1.104 RESID 154 (D): H 8.466 8.466 8.748 -0.282 RESID 155 (K): N 120.808 120.808 116.811 3.997 RESID 155 (K): HA 4.328 4.328 4.557 -0.229 RESID 155 (K): C 175.608 175.608 175.883 -0.275 RESID 155 (K): CA 56.149 56.149 55.028 1.121 RESID 155 (K): CB 33.722 33.722 33.704 0.018 RESID 155 (K): H 7.734 7.734 8.091 -0.357 RESID 156 (V): N 116.562 116.562 113.709 2.853 RESID 156 (V): HA 4.750 4.750 4.814 -0.064 RESID 156 (V): C 175.889 175.889 176.069 -0.180 RESID 156 (V): CA 59.173 59.173 58.954 0.219 RESID 156 (V): CB 34.912 34.912 33.223 1.689 RESID 156 (V): H 7.950 7.950 8.343 -0.393 RESID 157 (A): N 125.977 125.977 127.048 -1.071 RESID 157 (A): HA 4.167 4.167 4.167 -0.000 RESID 157 (A): C 176.522 176.522 176.541 -0.019 RESID 157 (A): CA 52.288 52.288 51.607 0.681 RESID 157 (A): CB 20.406 20.406 18.189 2.216 RESID 157 (A): H 7.906 7.906 8.849 -0.943 RESID 158 (E): N 120.197 120.197 124.337 -4.140 RESID 158 (E): HA 4.903 4.903 4.778 0.125 RESID 158 (E): C 173.637 173.637 175.774 -2.137 RESID 158 (E): CA 56.047 56.047 55.892 0.155 RESID 158 (E): CB 35.003 35.003 31.438 3.565 RESID 158 (E): H 7.937 7.937 7.671 0.266 RESID 159 (Y): N 118.334 118.334 121.716 -3.382 RESID 159 (Y): HA 5.565 5.565 5.256 0.309 RESID 159 (Y): C 174.450 174.450 174.064 0.386 RESID 159 (Y): CA 57.720 57.720 56.593 1.127 RESID 159 (Y): CB 43.959 43.959 43.348 0.611 RESID 159 (Y): H 8.459 8.459 7.639 0.820 RESID 160 (A): N 118.556 118.556 120.994 -2.438 RESID 160 (A): HA 5.504 5.504 5.256 0.248 RESID 160 (A): C 176.345 176.345 175.206 1.139 RESID 160 (A): CA 50.694 50.694 50.722 -0.028 RESID 160 (A): CB 22.957 22.957 22.047 0.910 RESID 160 (A): H 8.280 8.280 9.005 -0.725 RESID 161 (I): N 120.632 120.632 122.003 -1.371 RESID 161 (I): HA 4.499 4.499 4.644 -0.145 RESID 161 (I): C 174.583 174.583 175.677 -1.094 RESID 161 (I): CA 60.379 60.379 59.889 0.490 RESID 161 (I): CB 43.741 43.741 42.745 0.996 RESID 161 (I): H 9.219 9.219 8.979 0.240 RESID 162 (S): N 124.538 124.538 122.635 1.903 RESID 162 (S): HA 3.306 3.306 3.793 -0.487 RESID 162 (S): C 175.098 175.098 175.551 -0.453 RESID 162 (S): CA 59.065 59.065 58.371 0.694 RESID 162 (S): CB 62.811 62.811 62.272 0.539 RESID 162 (S): H 9.562 9.562 8.864 0.698 RESID 163 (L): N 130.239 130.239 128.138 2.101 RESID 163 (L): HA 4.091 4.091 4.027 0.064 RESID 163 (L): C 178.459 178.459 178.013 0.446 RESID 163 (L): CA 57.766 57.766 57.711 0.055 RESID 163 (L): CB 42.654 42.654 42.000 0.654 RESID 163 (L): H 8.248 8.248 8.072 0.176 RESID 164 (E): N 118.517 118.517 117.268 1.249 RESID 164 (E): HA 3.839 3.839 4.010 -0.171 RESID 164 (E): C 179.254 179.254 179.193 0.061 RESID 164 (E): CA 59.285 59.285 59.204 0.081 RESID 164 (E): CB 29.291 29.291 29.018 0.273 RESID 164 (E): H 8.652 8.652 7.783 0.869 RESID 165 (E): N 117.450 117.450 119.402 -1.952 RESID 165 (E): HA 3.904 3.904 4.155 -0.251 RESID 165 (E): C 179.324 179.324 178.966 0.358 RESID 165 (E): CA 59.294 59.294 58.012 1.282 RESID 165 (E): CB 30.232 30.232 29.812 0.420 RESID 165 (E): H 7.339 7.339 7.640 -0.301 RESID 166 (L): N 120.525 120.525 121.015 -0.490 RESID 166 (L): HA 3.781 3.781 3.928 -0.147 RESID 166 (L): C 178.581 178.581 178.994 -0.413 RESID 166 (L): CA 58.558 58.558 58.049 0.509 RESID 166 (L): CB 41.547 41.547 41.803 -0.256 RESID 166 (L): H 7.582 7.582 8.334 -0.752 RESID 167 (K): N 118.242 118.242 118.174 0.068 RESID 167 (K): HA 3.701 3.701 3.758 -0.057 RESID 167 (K): C 178.673 178.673 178.417 0.256 RESID 167 (K): CA 60.131 60.131 59.962 0.168 RESID 167 (K): CB 32.475 32.475 32.010 0.465 RESID 167 (K): H 8.759 8.759 7.683 1.076 RESID 168 (K): N 115.185 115.185 116.208 -1.023 RESID 168 (K): HA 3.900 3.900 4.042 -0.142 RESID 168 (K): C 176.750 176.750 177.450 -0.700 RESID 168 (K): CA 58.332 58.332 58.131 0.201 RESID 168 (K): CB 32.509 32.509 31.508 1.001 RESID 168 (K): H 7.492 7.492 7.636 -0.144 RESID 169 (N): N 113.491 113.491 113.943 -0.452 RESID 169 (N): HA 4.272 4.272 4.531 -0.259 RESID 169 (N): C 174.680 174.680 175.460 -0.780 RESID 169 (N): CA 54.678 54.678 53.150 1.528 RESID 169 (N): CB 40.335 40.335 39.645 0.690 RESID 169 (N): H 6.740 6.740 7.811 -1.071 RESID 170 (L): N 119.584 119.584 120.880 -1.296 RESID 170 (L): HA 4.107 4.107 4.365 -0.258 RESID 170 (L): C 173.992 173.992 176.433 -2.441 RESID 170 (L): CA 54.219 54.219 55.682 -1.463 RESID 170 (L): CB 41.488 41.488 42.600 -1.112 RESID 170 (L): H 7.686 7.686 7.243 0.443 N HA C CA CB H RESID 23 (H): 1.164 -0.733 0.162 1.417 0.250 0.297 RESID 24 (T): 2.114 -0.020 1.118 0.857 -0.210 0.620 RESID 25 (S): 3.240 -0.496 1.766 1.209 -0.511 0.098 RESID 26 (Y): 1.272 -0.361 1.076 0.307 -1.861 -0.590 RESID 27 (D): 2.780 -0.403 1.430 0.688 -1.220 -0.278 RESID 28 (E): 2.308 -0.398 1.669 1.339 -2.079 -0.282 RESID 29 (Q): -1.885 -0.384 1.146 0.546 -0.863 -0.368 RESID 30 (S): -2.074 -0.218 -0.117 -0.000 -0.079 -0.264 RESID 31 (S): 1.486 -0.091 0.119 0.437 -0.622 -0.124 RESID 32 (G): -1.963 ----- 0.379 0.613 ----- 0.358 RESID 33 (E): -1.817 0.054 0.856 -0.321 1.202 -0.155 RESID 34 (S): -2.894 -0.291 1.497 0.869 -1.714 0.198 RESID 35 (K): 1.636 -0.125 0.890 -0.424 0.265 0.023 RESID 36 (V): -1.916 -0.260 1.604 0.292 -1.175 -0.211 RESID 37 (K): 0.403 -0.467 0.716 0.696 -1.708 0.145 RESID 38 (K): 3.695 -0.210 0.273 0.266 1.214 0.123 RESID 39 (I): -2.118 0.074 -1.709 0.610 -0.479 -0.191 RESID 40 (E): 4.365 0.413 -1.323 -2.308 2.147 0.742 RESID 41 (F): 4.025 -0.063 -3.762 0.746 0.757 0.511 RESID 42 (S): 0.102 0.337 0.241 -1.962 0.843 0.905 RESID 43 (K): 5.932 0.395 -0.054 1.231 -1.375 0.869 RESID 44 (F): 3.817 0.019 -1.602 -0.312 -0.458 -0.161 RESID 45 (T): -1.553 0.381 0.213 -0.857 0.354 0.107 RESID 46 (V): -2.587 0.132 -0.750 -0.286 0.427 0.654 RESID 47 (K): 1.361 0.384 0.262 -1.553 -0.686 -0.021 RESID 48 (I): 0.524 0.513 -0.063 -1.194 1.203 0.908 RESID 49 (K): 0.771 -0.063 0.656 1.035 0.957 0.247 RESID 50 (N): -0.596 0.311 -0.180 -0.848 -0.199 -0.031 RESID 51 (K): -0.740 -0.039 0.265 -0.484 0.672 -0.820 RESID 52 (D): -2.522 -0.101 0.331 -0.881 0.108 0.177 RESID 53 (K): -1.610 -0.042 0.189 0.026 -0.406 -0.300 RESID 54 (S): 1.985 0.047 -0.704 0.080 0.404 0.319 RESID 55 (G): -0.568 ----- -0.257 -0.052 ----- 0.145 RESID 56 (N): 1.022 -0.012 0.752 0.146 -1.678 -0.492 RESID 57 (W): 0.945 -0.132 -0.137 0.151 0.093 0.408 RESID 58 (T): -0.337 0.053 -0.260 -0.383 -0.105 0.388 RESID 59 (D): -3.213 -0.033 -0.800 0.801 -0.835 -0.195 RESID 60 (L): -0.495 0.031 -0.284 1.415 -0.635 0.247 RESID 61 (G): -1.500 ----- -1.157 1.233 ----- -0.266 RESID 62 (D): 3.121 -0.097 -0.416 -0.616 -1.743 0.498 RESID 63 (L): 1.442 0.317 -0.692 -0.809 -0.189 0.719 RESID 64 (V): -1.131 0.202 0.244 -1.120 2.314 0.313 RESID 65 (V): 0.803 0.053 -1.068 0.195 1.039 0.618 RESID 66 (R): -4.112 0.570 -0.368 -0.268 2.300 -0.405 RESID 67 (K): -1.793 0.125 0.148 0.075 0.062 0.692 RESID 68 (E): 4.298 0.377 -2.285 -1.217 1.614 0.246 RESID 69 (E): 0.185 -0.373 0.059 1.228 -0.579 0.028 RESID 70 (N): -3.678 -0.030 0.150 -0.827 0.877 -0.397 RESID 71 (G): 2.367 ----- 0.865 0.359 ----- 1.530 RESID 72 (I): 0.890 0.259 -0.423 -0.510 2.271 0.289 RESID 73 (D): 0.923 0.145 0.162 0.702 0.113 0.249 RESID 74 (T): -2.552 0.311 0.072 -0.633 -0.558 -0.228 RESID 75 (G): 3.007 ----- -1.215 -0.457 ----- 0.867 RESID 76 (L): -0.843 0.274 0.002 -1.353 2.072 0.178 RESID 77 (N): 0.272 0.433 0.844 -1.007 -1.452 0.167 RESID 78 (A): -1.614 0.017 0.323 1.007 0.915 0.184 RESID 79 (G): 1.212 ----- -0.151 0.768 ----- 0.442 RESID 80 (G): -2.911 ----- 0.093 0.613 ----- 0.005 RESID 81 (H): 1.510 -0.188 0.743 -0.539 0.437 0.135 RESID 82 (S): 1.486 0.086 1.128 -0.473 -2.103 0.060 RESID 83 (A): 3.248 -0.066 0.772 -0.411 0.679 -0.676 RESID 84 (T): 1.323 -0.072 -1.320 0.769 0.447 0.070 RESID 85 (F): 6.043 0.330 2.290 0.852 -1.921 1.163 RESID 86 (F): 0.353 0.191 0.041 1.762 0.231 -0.188 RESID 87 (S): 1.550 0.222 -0.217 -0.080 0.368 0.118 RESID 88 (L): 1.087 0.001 -0.104 1.659 -0.500 0.190 RESID 89 (E): 1.831 0.112 -0.743 0.548 1.202 0.128 RESID 90 (E): -1.761 -0.043 0.367 -0.405 0.648 -0.607 RESID 91 (E): -2.512 -0.036 -0.278 0.866 -0.122 0.477 RESID 92 (V): 1.416 0.128 -0.767 -0.274 0.619 -0.039 RESID 93 (V): -0.525 -0.301 -1.029 0.604 0.384 0.137 RESID 94 (N): 1.122 -0.039 0.959 0.927 -0.195 -0.378 RESID 95 (N): 0.259 0.191 -1.248 0.340 1.056 0.648 RESID 96 (F): -1.018 -0.965 -2.095 -0.377 -0.123 -0.017 RESID 97 (V): -2.059 -0.275 -0.334 0.530 0.630 0.114 RESID 98 (K): 0.221 -0.236 -0.623 -0.052 -0.059 -0.289 RESID 99 (V): 1.280 -0.495 2.397 0.253 -0.050 0.931 RESID 100 (M): 0.329 -0.028 -2.131 -1.865 -1.849 -0.081 RESID 101 (T): -9.498 0.010 0.397 -1.669 0.224 -0.732 RESID 102 (E): -4.101 0.011 1.547 0.748 -0.171 -0.422 RESID 103 (G): 2.162 ----- -2.018 -1.446 ----- 0.312 RESID 104 (G): 1.470 ----- -0.140 -0.246 ----- 0.104 RESID 105 (S): -0.197 0.530 0.512 -1.308 1.838 0.661 RESID 106 (F): -4.677 0.091 -3.917 -0.445 -1.172 0.508 RESID 107 (K): -1.755 -0.340 -1.048 -0.751 0.479 -0.423 RESID 108 (T): 2.509 -0.351 -1.068 1.109 -2.238 -0.569 RESID 109 (S): 0.655 0.216 1.561 -1.318 -1.058 0.462 RESID 110 (L): 2.877 -0.321 0.175 0.167 -0.075 -0.694 RESID 111 (Y): 1.030 -0.522 -1.219 1.141 0.989 0.127 RESID 112 (Y): -3.383 0.010 -0.051 -0.835 0.810 -1.089 RESID 113 (G): -0.549 ----- -1.570 1.451 ----- -0.674 RESID 114 (Y): -0.903 0.300 -0.287 -3.388 0.913 0.320 RESID 115 (K): -2.144 -0.211 -1.089 1.550 0.480 -2.418 RESID 116 (E): -0.327 0.393 2.134 -1.107 1.098 -1.122 RESID 117 (E): 4.289 ----- 2.088 2.305 0.207 0.007 RESID 118 (Q): 3.030 -0.491 0.421 1.647 -1.434 0.026 RESID 119 (S): 0.166 -0.552 0.047 0.329 -0.397 0.545 RESID 120 (V): 0.364 -0.079 -1.898 0.726 0.842 -0.774 RESID 121 (I): -2.893 0.139 0.530 -0.698 -1.057 -1.391 RESID 122 (N): 1.377 0.108 0.971 0.968 0.173 0.520 RESID 123 (G): 1.330 ----- 0.311 0.391 ----- 0.211 RESID 124 (I): -4.652 0.204 0.270 -0.413 2.230 0.783 RESID 125 (Q): -1.746 0.225 0.311 -0.828 1.125 0.021 RESID 126 (N): 1.813 0.397 -0.474 -0.296 -0.202 -0.665 RESID 127 (K): -2.496 -0.132 0.360 -0.475 -0.040 -0.440 RESID 128 (E): 5.600 -0.041 -1.201 -0.267 0.348 0.425 RESID 129 (I): 2.236 -0.104 -1.032 -0.250 -2.639 0.697 RESID 130 (I): -2.403 0.123 0.984 -0.221 1.473 -0.189 RESID 131 (T): -0.913 0.664 -0.125 -2.272 1.106 0.972 RESID 132 (K): -0.966 -0.000 0.023 -0.328 0.421 0.295 RESID 133 (I): -1.434 0.288 0.127 -0.230 -0.036 -0.174 RESID 134 (E): 0.405 0.067 -0.379 0.044 0.506 0.637 RESID 135 (K): 0.525 0.021 0.003 -1.163 -0.106 0.167 RESID 136 (I): 6.559 -0.246 0.154 -0.651 -0.172 0.808 RESID 137 (D): 8.886 -0.475 -0.913 1.490 -3.049 0.960 RESID 138 (G): -6.509 ----- -0.567 0.680 ----- 0.293 RESID 139 (T): -1.002 0.155 -0.936 -1.254 1.583 -0.042 RESID 140 (E): -1.949 0.104 0.393 0.954 1.305 0.109 RESID 141 (Y): 0.840 -0.497 -0.606 0.254 -0.876 0.488 RESID 142 (I): 1.521 -0.263 0.853 -0.919 -4.328 0.092 RESID 143 (T): -2.174 0.888 0.823 -0.868 0.160 0.340 RESID 144 (F): -3.318 -0.145 -1.001 1.075 -0.492 1.115 RESID 145 (S): -3.009 0.981 0.270 -0.436 2.121 -0.057 RESID 146 (G): -0.975 ----- -0.943 0.176 ----- 1.176 RESID 147 (D): 8.895 0.394 -0.718 -2.071 2.882 1.624 RESID 148 (K): -5.040 -0.203 -0.370 1.008 1.474 -0.125 RESID 149 (I): 1.225 0.104 2.239 -0.952 -1.558 0.395 RESID 150 (K): 7.093 -0.381 0.916 1.738 0.585 0.040 RESID 151 (N): 3.495 -0.363 -0.455 0.998 -0.377 0.826 RESID 152 (S): -2.727 0.113 0.845 -1.160 0.514 -0.101 RESID 153 (G): 1.333 ----- -0.035 1.717 ----- 0.679 RESID 154 (D): 4.980 0.420 0.347 -1.266 1.104 -0.282 RESID 155 (K): 3.997 -0.229 -0.275 1.121 0.018 -0.357 RESID 156 (V): 2.853 -0.064 -0.180 0.219 1.689 -0.393 RESID 157 (A): -1.071 -0.000 -0.019 0.681 2.216 -0.943 RESID 158 (E): -4.140 0.125 -2.137 0.155 3.565 0.266 RESID 159 (Y): -3.382 0.309 0.386 1.127 0.611 0.820 RESID 160 (A): -2.438 0.248 1.139 -0.028 0.910 -0.725 RESID 161 (I): -1.371 -0.145 -1.094 0.490 0.996 0.240 RESID 162 (S): 1.903 -0.487 -0.453 0.694 0.539 0.698 RESID 163 (L): 2.101 0.064 0.446 0.055 0.654 0.176 RESID 164 (E): 1.249 -0.171 0.061 0.081 0.273 0.869 RESID 165 (E): -1.952 -0.251 0.358 1.282 0.420 -0.301 RESID 166 (L): -0.490 -0.147 -0.413 0.509 -0.256 -0.752 RESID 167 (K): 0.068 -0.057 0.256 0.168 0.465 1.076 RESID 168 (K): -1.023 -0.142 -0.700 0.201 1.001 -0.144 RESID 169 (N): -0.452 -0.259 -0.780 1.528 0.690 -1.071 RESID 170 (L): -1.296 -0.258 -2.441 -1.463 -1.112 0.443 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 149 Average Difference: -0.197 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 162 Average Difference: -0.020 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 149 Average Difference: 0.080 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 149 Average Difference: -0.031 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 135 Average Difference: -0.143 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 149 Average Difference: -0.106 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 117.183 4.475 RESID 22 (I): HA 4.102 4.102 4.636 -0.534 RESID 22 (I): C 175.789 175.789 175.736 0.053 RESID 22 (I): CA 61.047 61.047 59.727 1.321 RESID 22 (I): CB 38.686 38.686 40.021 -1.335 RESID 22 (I): H 8.103 8.103 8.959 -0.856 RESID 23 (H): N 122.480 122.480 119.359 3.121 RESID 23 (H): HA 3.938 3.938 4.789 -0.851 RESID 23 (H): C 174.955 174.955 173.644 1.311 RESID 23 (H): CA 57.516 57.516 56.318 1.198 RESID 23 (H): CB 30.708 30.708 30.763 -0.055 RESID 23 (H): H 8.341 8.341 8.911 -0.570 RESID 24 (T): N 117.908 117.908 113.746 4.162 RESID 24 (T): HA 4.341 4.341 4.804 -0.463 RESID 24 (T): C 174.238 174.238 173.623 0.615 RESID 24 (T): CA 61.563 61.563 61.078 0.485 RESID 24 (T): CB 70.142 70.142 72.071 -1.929 RESID 24 (T): H 8.413 8.413 8.855 -0.442 RESID 25 (S): N 117.761 117.761 116.445 1.316 RESID 25 (S): HA 4.414 4.414 5.019 -0.605 RESID 25 (S): C 174.211 174.211 172.894 1.317 RESID 25 (S): CA 58.373 58.373 57.560 0.812 RESID 25 (S): CB 63.763 63.763 65.108 -1.345 RESID 25 (S): H 8.363 8.363 8.793 -0.430 RESID 26 (Y): N 122.174 122.174 119.911 2.263 RESID 26 (Y): HA 4.515 4.515 4.813 -0.298 RESID 26 (Y): C 175.548 175.548 173.985 1.563 RESID 26 (Y): CA 58.225 58.225 56.749 1.476 RESID 26 (Y): CB 38.624 38.624 39.624 -1.000 RESID 26 (Y): H 8.183 8.183 7.830 0.353 RESID 27 (D): N 121.396 121.396 124.414 -3.018 RESID 27 (D): HA 4.524 4.524 4.786 -0.262 RESID 27 (D): C 176.236 176.236 176.269 -0.033 RESID 27 (D): CA 54.333 54.333 54.026 0.307 RESID 27 (D): CB 41.282 41.282 42.002 -0.720 RESID 27 (D): H 8.141 8.141 8.557 -0.416 RESID 28 (E): N 121.436 121.436 121.798 -0.362 RESID 28 (E): HA 4.167 4.167 4.286 -0.119 RESID 28 (E): C 176.890 176.890 176.396 0.494 RESID 28 (E): CA 57.175 57.175 56.780 0.395 RESID 28 (E): CB 30.065 30.065 30.134 -0.069 RESID 28 (E): H 8.246 8.246 8.541 -0.295 RESID 29 (Q): N 120.268 120.268 117.318 2.950 RESID 29 (Q): HA 4.314 4.314 4.033 0.281 RESID 29 (Q): C 176.375 176.375 175.646 0.729 RESID 29 (Q): CA 56.269 56.269 56.201 0.068 RESID 29 (Q): CB 29.196 29.196 27.485 1.711 RESID 29 (Q): H 8.338 8.338 8.835 -0.497 RESID 30 (S): N 116.345 116.345 114.939 1.406 RESID 30 (S): HA 4.423 4.423 4.363 0.060 RESID 30 (S): C 174.837 174.837 175.092 -0.255 RESID 30 (S): CA 58.527 58.527 59.526 -0.999 RESID 30 (S): CB 63.711 63.711 64.095 -0.384 RESID 30 (S): H 8.237 8.237 8.065 0.172 RESID 31 (S): N 117.653 117.653 116.639 1.014 RESID 31 (S): HA 4.428 4.428 4.982 -0.554 RESID 31 (S): C 175.167 175.167 173.890 1.277 RESID 31 (S): CA 58.667 58.667 57.073 1.594 RESID 31 (S): CB 63.791 63.791 63.950 -0.159 RESID 31 (S): H 8.316 8.316 8.794 -0.478 RESID 32 (G): N 110.668 110.668 109.826 0.842 RESID 32 (G): C 174.269 174.269 173.138 1.131 RESID 32 (G): CA 45.428 45.428 45.356 0.072 RESID 32 (G): H 8.376 8.376 8.734 -0.358 RESID 33 (E): N 120.671 120.671 118.688 1.983 RESID 33 (E): HA 4.266 4.266 4.668 -0.402 RESID 33 (E): C 176.648 176.648 175.600 1.048 RESID 33 (E): CA 56.632 56.632 55.694 0.938 RESID 33 (E): CB 30.338 30.338 31.546 -1.208 RESID 33 (E): H 8.237 8.237 8.480 -0.243 RESID 34 (S): N 116.984 116.984 118.532 -1.548 RESID 34 (S): HA 4.381 4.381 4.495 -0.114 RESID 34 (S): C 174.615 174.615 173.853 0.762 RESID 34 (S): CA 58.433 58.433 58.522 -0.089 RESID 34 (S): CB 63.598 63.598 63.843 -0.245 RESID 34 (S): H 8.366 8.366 8.302 0.064 RESID 35 (K): N 123.586 123.586 123.985 -0.399 RESID 35 (K): HA 4.321 4.321 4.561 -0.240 RESID 35 (K): C 176.366 176.366 175.037 1.329 RESID 35 (K): CA 56.170 56.170 55.972 0.198 RESID 35 (K): CB 32.986 32.986 31.850 1.136 RESID 35 (K): H 8.329 8.329 8.303 0.026 RESID 36 (V): N 121.344 121.344 125.009 -3.665 RESID 36 (V): HA 4.015 4.015 4.376 -0.361 RESID 36 (V): C 175.747 175.747 173.959 1.788 RESID 36 (V): CA 62.238 62.238 61.766 0.472 RESID 36 (V): CB 32.774 32.774 34.080 -1.306 RESID 36 (V): H 8.030 8.030 8.286 -0.256 RESID 37 (K): N 126.769 126.769 126.690 0.079 RESID 37 (K): HA 4.281 4.281 4.722 -0.441 RESID 37 (K): C 175.867 175.867 174.431 1.436 RESID 37 (K): CA 56.033 56.033 55.587 0.446 RESID 37 (K): CB 33.117 33.117 34.158 -1.041 RESID 37 (K): H 8.378 8.378 8.582 -0.204 RESID 38 (K): N 124.778 124.778 120.765 4.013 RESID 38 (K): HA 4.317 4.317 4.429 -0.112 RESID 38 (K): C 176.011 176.011 175.194 0.817 RESID 38 (K): CA 56.002 56.002 55.451 0.551 RESID 38 (K): CB 33.440 33.440 34.067 -0.627 RESID 38 (K): H 8.401 8.401 8.318 0.083 RESID 39 (I): N 123.440 123.440 123.019 0.421 RESID 39 (I): HA 4.209 4.209 3.782 0.427 RESID 39 (I): C 176.063 176.063 175.856 0.207 RESID 39 (I): CA 60.170 60.170 61.402 -1.232 RESID 39 (I): CB 37.911 37.911 37.994 -0.083 RESID 39 (I): H 8.314 8.314 8.288 0.026 RESID 40 (E): N 126.731 126.731 123.448 3.283 RESID 40 (E): HA 4.370 4.370 4.335 0.035 RESID 40 (E): C 176.397 176.397 177.200 -0.803 RESID 40 (E): CA 56.399 56.399 55.881 0.518 RESID 40 (E): CB 31.460 31.460 30.495 0.965 RESID 40 (E): H 9.424 9.424 7.902 1.522 RESID 41 (F): N 119.386 119.386 120.088 -0.702 RESID 41 (F): HA 4.724 4.724 4.641 0.083 RESID 41 (F): C 173.027 173.027 176.893 -3.866 RESID 41 (F): CA 57.370 57.370 58.462 -1.092 RESID 41 (F): CB 39.458 39.458 38.607 0.851 RESID 41 (F): H 8.032 8.032 7.663 0.369 RESID 42 (S): N 114.993 114.993 114.951 0.042 RESID 42 (S): HA 4.608 4.608 4.325 0.283 RESID 42 (S): C 174.066 174.066 174.081 -0.015 RESID 42 (S): CA 58.585 58.585 60.367 -1.782 RESID 42 (S): CB 64.154 64.154 63.281 0.873 RESID 42 (S): H 8.968 8.968 8.079 0.889 RESID 43 (K): N 121.540 121.540 116.942 4.598 RESID 43 (K): HA 5.561 5.561 5.213 0.348 RESID 43 (K): C 174.981 174.981 174.836 0.145 RESID 43 (K): CA 55.952 55.952 55.065 0.887 RESID 43 (K): CB 34.829 34.829 36.237 -1.408 RESID 43 (K): H 8.154 8.154 7.330 0.824 RESID 44 (F): N 120.529 120.529 115.335 5.194 RESID 44 (F): HA 5.003 5.003 4.983 0.020 RESID 44 (F): C 171.621 171.621 173.185 -1.564 RESID 44 (F): CA 56.626 56.626 57.132 -0.506 RESID 44 (F): CB 41.101 41.101 41.315 -0.214 RESID 44 (F): H 8.627 8.627 8.365 0.262 RESID 45 (T): N 115.105 115.105 116.939 -1.834 RESID 45 (T): HA 5.436 5.436 5.242 0.194 RESID 45 (T): C 173.915 173.915 173.844 0.071 RESID 45 (T): CA 60.837 60.837 61.307 -0.470 RESID 45 (T): CB 71.049 71.049 70.711 0.338 RESID 45 (T): H 8.543 8.543 8.431 0.112 RESID 46 (V): N 119.111 119.111 120.519 -1.408 RESID 46 (V): HA 4.863 4.863 4.744 0.119 RESID 46 (V): C 174.146 174.146 174.641 -0.495 RESID 46 (V): CA 58.535 58.535 58.672 -0.137 RESID 46 (V): CB 35.375 35.375 35.173 0.202 RESID 46 (V): H 9.026 9.026 8.543 0.483 RESID 47 (K): N 122.674 122.674 121.551 1.123 RESID 47 (K): HA 4.841 4.841 4.205 0.636 RESID 47 (K): C 176.640 176.640 176.059 0.581 RESID 47 (K): CA 56.289 56.289 57.170 -0.881 RESID 47 (K): CB 32.381 32.381 32.962 -0.581 RESID 47 (K): H 8.704 8.704 8.533 0.171 RESID 48 (I): N 120.567 120.567 118.879 1.688 RESID 48 (I): HA 5.294 5.294 4.600 0.694 RESID 48 (I): C 173.674 173.674 173.718 -0.044 RESID 48 (I): CA 59.008 59.008 60.711 -1.703 RESID 48 (I): CB 43.394 43.394 41.499 1.895 RESID 48 (I): H 8.766 8.766 8.391 0.375 RESID 49 (K): N 127.284 127.284 126.682 0.602 RESID 49 (K): HA 5.196 5.196 5.243 -0.047 RESID 49 (K): C 175.526 175.526 174.888 0.638 RESID 49 (K): CA 55.400 55.400 54.377 1.022 RESID 49 (K): CB 37.556 37.556 36.701 0.855 RESID 49 (K): H 9.294 9.294 9.030 0.264 RESID 50 (N): N 117.843 117.843 118.643 -0.800 RESID 50 (N): HA 5.855 5.855 5.541 0.314 RESID 50 (N): C 173.939 173.939 174.313 -0.374 RESID 50 (N): CA 51.276 51.276 51.926 -0.650 RESID 50 (N): CB 42.636 42.636 42.595 0.041 RESID 50 (N): H 9.292 9.292 9.367 -0.075 RESID 51 (K): N 120.763 120.763 121.059 -0.296 RESID 51 (K): HA 4.360 4.360 4.066 0.294 RESID 51 (K): C 176.971 176.971 176.067 0.904 RESID 51 (K): CA 55.522 55.522 56.275 -0.753 RESID 51 (K): CB 33.837 33.837 32.681 1.155 RESID 51 (K): H 7.272 7.272 8.007 -0.735 RESID 52 (D): N 124.813 124.813 126.502 -1.689 RESID 52 (D): HA 4.494 4.494 4.490 0.004 RESID 52 (D): C 178.348 178.348 177.969 0.379 RESID 52 (D): CA 52.399 52.399 55.217 -2.818 RESID 52 (D): CB 41.332 41.332 42.403 -1.071 RESID 52 (D): H 8.619 8.619 8.555 0.064 RESID 53 (K): N 117.379 117.379 120.373 -2.994 RESID 53 (K): HA 4.006 4.006 4.058 -0.052 RESID 53 (K): C 177.515 177.515 177.074 0.441 RESID 53 (K): CA 58.901 58.901 58.546 0.355 RESID 53 (K): CB 31.852 31.852 32.371 -0.519 RESID 53 (K): H 8.288 8.288 8.654 -0.366 RESID 54 (S): N 115.138 115.138 112.838 2.300 RESID 54 (S): HA 4.451 4.451 4.566 -0.115 RESID 54 (S): C 173.965 173.965 174.197 -0.232 RESID 54 (S): CA 58.442 58.442 57.686 0.756 RESID 54 (S): CB 63.953 63.953 63.492 0.461 RESID 54 (S): H 8.060 8.060 7.659 0.401 RESID 55 (G): N 108.958 108.958 109.213 -0.255 RESID 55 (G): C 173.128 173.128 172.694 0.434 RESID 55 (G): CA 45.019 45.019 45.241 -0.222 RESID 55 (G): H 7.965 7.965 7.830 0.135 RESID 56 (N): N 119.113 119.113 118.127 0.986 RESID 56 (N): HA 4.671 4.671 4.671 -0.000 RESID 56 (N): C 175.110 175.110 174.551 0.559 RESID 56 (N): CA 51.917 51.917 51.831 0.086 RESID 56 (N): CB 39.826 39.826 39.269 0.557 RESID 56 (N): H 8.140 8.140 7.812 0.328 RESID 57 (W): N 123.338 123.338 125.423 -2.085 RESID 57 (W): HA 4.710 4.710 4.802 -0.092 RESID 57 (W): C 176.939 176.939 176.904 0.035 RESID 57 (W): CA 57.354 57.354 57.478 -0.124 RESID 57 (W): CB 30.127 30.127 29.921 0.206 RESID 57 (W): H 8.585 8.585 8.571 0.014 RESID 58 (T): N 119.326 119.326 119.698 -0.372 RESID 58 (T): HA 4.672 4.672 4.680 -0.008 RESID 58 (T): C 172.866 172.866 173.379 -0.513 RESID 58 (T): CA 60.382 60.382 60.571 -0.189 RESID 58 (T): CB 71.617 71.617 71.213 0.404 RESID 58 (T): H 9.531 9.531 9.180 0.351 RESID 59 (D): N 124.683 124.683 128.430 -3.747 RESID 59 (D): HA 4.471 4.471 4.495 -0.024 RESID 59 (D): C 175.085 175.085 175.495 -0.410 RESID 59 (D): CA 57.143 57.143 56.395 0.748 RESID 59 (D): CB 40.513 40.513 41.236 -0.723 RESID 59 (D): H 8.569 8.569 8.818 -0.249 RESID 60 (L): N 125.831 125.831 125.752 0.079 RESID 60 (L): HA 4.624 4.624 4.406 0.218 RESID 60 (L): C 175.696 175.696 175.794 -0.098 RESID 60 (L): CA 55.849 55.849 54.573 1.276 RESID 60 (L): CB 43.167 43.167 44.096 -0.929 RESID 60 (L): H 8.686 8.686 8.407 0.279 RESID 61 (G): N 103.452 103.452 104.639 -1.187 RESID 61 (G): C 171.024 171.024 172.068 -1.044 RESID 61 (G): CA 46.548 46.548 45.317 1.231 RESID 61 (G): H 7.371 7.371 7.549 -0.178 RESID 62 (D): N 123.647 123.647 120.023 3.624 RESID 62 (D): HA 5.339 5.339 5.249 0.090 RESID 62 (D): C 173.343 173.343 173.780 -0.437 RESID 62 (D): CA 53.103 53.103 53.784 -0.681 RESID 62 (D): CB 44.155 44.155 45.714 -1.559 RESID 62 (D): H 8.531 8.531 7.684 0.847 RESID 63 (L): N 125.040 125.040 124.060 0.980 RESID 63 (L): HA 5.013 5.013 4.879 0.134 RESID 63 (L): C 174.579 174.579 175.151 -0.572 RESID 63 (L): CA 52.944 52.944 53.610 -0.666 RESID 63 (L): CB 44.403 44.403 44.679 -0.276 RESID 63 (L): H 9.674 9.674 8.999 0.675 RESID 64 (V): N 128.001 128.001 129.011 -1.010 RESID 64 (V): HA 4.429 4.429 4.304 0.125 RESID 64 (V): C 175.506 175.506 175.213 0.293 RESID 64 (V): CA 60.930 60.930 61.768 -0.838 RESID 64 (V): CB 32.657 32.657 30.789 1.868 RESID 64 (V): H 9.380 9.380 9.137 0.243 RESID 65 (V): N 130.035 130.035 129.727 0.308 RESID 65 (V): HA 3.971 3.971 3.764 0.207 RESID 65 (V): C 173.633 173.633 174.604 -0.971 RESID 65 (V): CA 61.631 61.631 61.552 0.079 RESID 65 (V): CB 31.282 31.282 29.400 1.882 RESID 65 (V): H 8.912 8.912 8.662 0.250 RESID 66 (R): N 124.079 124.079 128.389 -4.310 RESID 66 (R): HA 5.049 5.049 4.494 0.555 RESID 66 (R): C 174.282 174.282 174.865 -0.583 RESID 66 (R): CA 54.517 54.517 54.901 -0.384 RESID 66 (R): CB 34.148 34.148 32.344 1.804 RESID 66 (R): H 8.679 8.679 8.887 -0.208 RESID 67 (K): N 125.614 125.614 125.325 0.289 RESID 67 (K): HA 4.449 4.449 4.520 -0.071 RESID 67 (K): C 175.724 175.724 176.043 -0.319 RESID 67 (K): CA 55.211 55.211 54.518 0.693 RESID 67 (K): CB 31.952 31.952 32.036 -0.084 RESID 67 (K): H 8.728 8.728 7.924 0.804 RESID 68 (E): N 129.498 129.498 124.721 4.777 RESID 68 (E): HA 4.644 4.644 4.247 0.397 RESID 68 (E): C 175.458 175.458 177.945 -2.487 RESID 68 (E): CA 54.342 54.342 56.212 -1.870 RESID 68 (E): CB 31.929 31.929 30.408 1.521 RESID 68 (E): H 8.108 8.108 7.944 0.164 RESID 69 (E): N 120.256 120.256 120.533 -0.277 RESID 69 (E): HA 3.861 3.861 4.106 -0.245 RESID 69 (E): C 177.059 177.059 176.370 0.689 RESID 69 (E): CA 59.739 59.739 58.794 0.945 RESID 69 (E): CB 29.169 29.169 29.671 -0.502 RESID 69 (E): H 8.739 8.739 8.762 -0.023 RESID 70 (N): N 113.475 113.475 112.817 0.658 RESID 70 (N): HA 4.857 4.857 4.861 -0.004 RESID 70 (N): C 174.568 174.568 173.805 0.763 RESID 70 (N): CA 51.934 51.934 51.959 -0.025 RESID 70 (N): CB 39.441 39.441 38.711 0.730 RESID 70 (N): H 7.939 7.939 8.056 -0.117 RESID 71 (G): N 109.686 109.686 107.549 2.137 RESID 71 (G): C 173.129 173.129 171.987 1.142 RESID 71 (G): CA 44.846 44.846 45.231 -0.385 RESID 71 (G): H 8.828 8.828 7.472 1.356 RESID 72 (I): N 121.127 121.127 119.642 1.485 RESID 72 (I): HA 4.843 4.843 4.653 0.190 RESID 72 (I): C 173.362 173.362 173.737 -0.375 RESID 72 (I): CA 59.636 59.636 60.098 -0.462 RESID 72 (I): CB 43.589 43.589 41.396 2.193 RESID 72 (I): H 8.128 8.128 8.347 -0.219 RESID 73 (D): N 126.315 126.315 127.361 -1.046 RESID 73 (D): HA 5.167 5.167 5.280 -0.113 RESID 73 (D): C 174.750 174.750 175.195 -0.445 RESID 73 (D): CA 53.162 53.162 53.251 -0.089 RESID 73 (D): CB 44.978 44.978 44.151 0.827 RESID 73 (D): H 8.772 8.772 9.033 -0.261 RESID 74 (T): N 113.015 113.015 116.137 -3.122 RESID 74 (T): HA 5.572 5.572 5.136 0.436 RESID 74 (T): C 173.614 173.614 174.259 -0.645 RESID 74 (T): CA 58.733 58.733 58.771 -0.038 RESID 74 (T): CB 71.012 71.012 70.549 0.463 RESID 74 (T): H 8.347 8.347 8.786 -0.439 RESID 75 (G): N 112.492 112.492 109.585 2.907 RESID 75 (G): C 170.952 170.952 171.876 -0.924 RESID 75 (G): CA 44.249 44.249 44.654 -0.405 RESID 75 (G): H 9.259 9.259 8.430 0.829 RESID 76 (L): N 125.155 125.155 125.620 -0.465 RESID 76 (L): HA 4.938 4.938 4.933 0.005 RESID 76 (L): C 174.874 174.874 174.775 0.099 RESID 76 (L): CA 53.275 53.275 53.017 0.258 RESID 76 (L): CB 44.888 44.888 43.210 1.678 RESID 76 (L): H 8.686 8.686 8.853 -0.167 RESID 77 (N): N 125.999 125.999 126.020 -0.021 RESID 77 (N): HA 5.566 5.566 5.284 0.282 RESID 77 (N): C 174.084 174.084 173.694 0.390 RESID 77 (N): CA 51.687 51.687 52.173 -0.486 RESID 77 (N): CB 39.168 39.168 39.422 -0.254 RESID 77 (N): H 9.044 9.044 8.759 0.285 RESID 78 (A): N 127.701 127.701 124.522 3.179 RESID 78 (A): HA 4.802 4.802 4.606 0.196 RESID 78 (A): C 177.648 177.648 177.194 0.454 RESID 78 (A): CA 51.309 51.309 50.816 0.493 RESID 78 (A): CB 20.880 20.880 20.111 0.769 RESID 78 (A): H 8.848 8.848 7.476 1.372 RESID 79 (G): N 114.006 114.006 112.069 1.937 RESID 79 (G): C 175.290 175.290 175.257 0.033 RESID 79 (G): CA 47.274 47.274 46.892 0.382 RESID 79 (G): H 9.187 9.187 8.779 0.408 RESID 80 (G): N 109.673 109.673 112.948 -3.275 RESID 80 (G): C 173.590 173.590 174.315 -0.725 RESID 80 (G): CA 45.304 45.304 44.707 0.597 RESID 80 (G): H 8.809 8.809 8.271 0.538 RESID 81 (H): N 121.025 121.025 119.027 1.998 RESID 81 (H): HA 4.713 4.713 5.027 -0.314 RESID 81 (H): C 173.845 173.845 173.563 0.282 RESID 81 (H): CA 55.512 55.512 53.750 1.762 RESID 81 (H): CB 33.293 33.293 31.548 1.745 RESID 81 (H): H 7.960 7.960 8.089 -0.129 RESID 82 (S): N 121.145 121.145 115.717 5.428 RESID 82 (S): HA 5.548 5.548 5.622 -0.074 RESID 82 (S): C 173.236 173.236 173.248 -0.012 RESID 82 (S): CA 56.764 56.764 57.166 -0.402 RESID 82 (S): CB 64.349 64.349 66.251 -1.902 RESID 82 (S): H 8.219 8.219 8.351 -0.132 RESID 83 (A): N 126.866 126.866 125.265 1.601 RESID 83 (A): HA 4.502 4.502 4.657 -0.155 RESID 83 (A): C 176.119 176.119 175.850 0.269 RESID 83 (A): CA 51.292 51.292 51.647 -0.355 RESID 83 (A): CB 22.519 22.519 21.976 0.543 RESID 83 (A): H 8.027 8.027 8.921 -0.894 RESID 84 (T): N 117.798 117.798 117.617 0.181 RESID 84 (T): HA 4.202 4.202 4.334 -0.132 RESID 84 (T): C 172.498 172.498 174.016 -1.518 RESID 84 (T): CA 64.824 64.824 63.976 0.848 RESID 84 (T): CB 68.822 68.822 68.337 0.485 RESID 84 (T): H 8.273 8.273 8.324 -0.051 RESID 85 (F): N 131.757 131.757 126.355 5.402 RESID 85 (F): HA 4.807 4.807 4.417 0.390 RESID 85 (F): C 176.135 176.135 173.791 2.344 RESID 85 (F): CA 60.023 60.023 59.453 0.570 RESID 85 (F): CB 40.199 40.199 41.701 -1.502 RESID 85 (F): H 9.697 9.697 8.492 1.205 RESID 86 (F): N 111.641 111.641 110.687 0.954 RESID 86 (F): HA 5.132 5.132 4.899 0.233 RESID 86 (F): C 172.878 172.878 172.821 0.057 RESID 86 (F): CA 57.755 57.755 56.007 1.748 RESID 86 (F): CB 41.420 41.420 41.370 0.050 RESID 86 (F): H 7.519 7.519 7.745 -0.226 RESID 87 (S): N 115.945 115.945 113.806 2.139 RESID 87 (S): HA 5.531 5.531 5.407 0.124 RESID 87 (S): C 172.950 172.950 173.011 -0.061 RESID 87 (S): CA 57.232 57.232 57.744 -0.512 RESID 87 (S): CB 66.926 66.926 65.772 1.154 RESID 87 (S): H 9.398 9.398 9.188 0.209 RESID 88 (L): N 118.674 118.674 118.304 0.370 RESID 88 (L): HA 5.056 5.056 5.104 -0.048 RESID 88 (L): C 175.519 175.519 175.516 0.003 RESID 88 (L): CA 54.930 54.930 53.461 1.469 RESID 88 (L): CB 44.255 44.255 44.919 -0.664 RESID 88 (L): H 9.123 9.123 9.027 0.096 RESID 89 (E): N 121.094 121.094 119.353 1.741 RESID 89 (E): HA 4.434 4.434 4.530 -0.096 RESID 89 (E): C 177.285 177.285 177.858 -0.573 RESID 89 (E): CA 56.055 56.055 55.563 0.492 RESID 89 (E): CB 31.781 31.781 30.483 1.298 RESID 89 (E): H 8.915 8.915 8.727 0.188 RESID 90 (E): N 121.440 121.440 121.346 0.094 RESID 90 (E): HA 3.971 3.971 4.008 -0.037 RESID 90 (E): C 178.731 178.731 178.535 0.196 RESID 90 (E): CA 59.171 59.171 59.711 -0.540 RESID 90 (E): CB 29.604 29.604 29.586 0.018 RESID 90 (E): H 8.447 8.447 8.426 0.021 RESID 91 (E): N 115.741 115.741 117.617 -1.876 RESID 91 (E): HA 4.169 4.169 4.162 0.007 RESID 91 (E): C 176.817 176.817 177.748 -0.931 RESID 91 (E): CA 58.878 58.878 58.591 0.287 RESID 91 (E): CB 29.299 29.299 29.174 0.125 RESID 91 (E): H 9.053 9.053 8.748 0.305 RESID 92 (V): N 117.758 117.758 116.466 1.292 RESID 92 (V): HA 4.324 4.324 4.150 0.174 RESID 92 (V): C 175.784 175.784 176.606 -0.822 RESID 92 (V): CA 61.604 61.604 62.374 -0.770 RESID 92 (V): CB 33.306 33.306 32.357 0.949 RESID 92 (V): H 7.785 7.785 7.944 -0.159 RESID 93 (V): N 121.965 121.965 122.599 -0.634 RESID 93 (V): HA 3.305 3.305 3.617 -0.312 RESID 93 (V): C 176.584 176.584 177.695 -1.111 RESID 93 (V): CA 67.814 67.814 67.263 0.551 RESID 93 (V): CB 31.254 31.254 30.986 0.268 RESID 93 (V): H 7.630 7.630 7.479 0.151 RESID 94 (N): N 116.840 116.840 116.074 0.766 RESID 94 (N): HA 4.395 4.395 4.441 -0.046 RESID 94 (N): C 178.056 178.056 176.997 1.059 RESID 94 (N): CA 56.808 56.808 55.999 0.808 RESID 94 (N): CB 37.422 37.422 37.817 -0.395 RESID 94 (N): H 8.662 8.662 9.001 -0.339 RESID 95 (N): N 119.903 119.903 119.599 0.304 RESID 95 (N): HA 4.573 4.573 4.406 0.167 RESID 95 (N): C 176.018 176.018 177.304 -1.286 RESID 95 (N): CA 56.115 56.115 55.880 0.235 RESID 95 (N): CB 39.008 39.008 37.928 1.080 RESID 95 (N): H 8.364 8.364 7.775 0.589 RESID 96 (F): N 120.574 120.574 121.446 -0.872 RESID 96 (F): HA 3.436 3.436 4.414 -0.978 RESID 96 (F): C 175.391 175.391 177.423 -2.032 RESID 96 (F): CA 61.168 61.168 61.471 -0.303 RESID 96 (F): CB 39.263 39.263 39.401 -0.138 RESID 96 (F): H 8.781 8.781 8.828 -0.047 RESID 97 (V): N 116.641 116.641 118.883 -2.242 RESID 97 (V): HA 3.078 3.078 3.370 -0.292 RESID 97 (V): C 177.328 177.328 178.056 -0.728 RESID 97 (V): CA 66.882 66.882 66.705 0.177 RESID 97 (V): CB 31.674 31.674 30.849 0.825 RESID 97 (V): H 8.112 8.112 7.933 0.179 RESID 98 (K): N 118.744 118.744 120.508 -1.764 RESID 98 (K): HA 3.829 3.829 4.114 -0.285 RESID 98 (K): C 178.458 178.458 178.874 -0.416 RESID 98 (K): CA 59.464 59.464 59.931 -0.467 RESID 98 (K): CB 32.862 32.862 32.767 0.095 RESID 98 (K): H 7.205 7.205 7.638 -0.433 RESID 99 (V): N 117.524 117.524 115.399 2.125 RESID 99 (V): HA 3.542 3.542 4.059 -0.517 RESID 99 (V): C 179.869 179.869 177.179 2.690 RESID 99 (V): CA 65.258 65.258 64.858 0.400 RESID 99 (V): CB 30.946 30.946 30.763 0.183 RESID 99 (V): H 8.801 8.801 7.975 0.826 RESID 100 (M): N 118.084 118.084 118.838 -0.754 RESID 100 (M): HA 4.363 4.363 4.517 -0.154 RESID 100 (M): C 173.419 173.419 175.204 -1.785 RESID 100 (M): CA 54.871 54.871 56.836 -1.965 RESID 100 (M): CB 30.403 30.403 32.707 -2.304 RESID 100 (M): H 7.936 7.936 7.838 0.098 RESID 101 (T): N 98.633 98.633 108.525 -9.892 RESID 101 (T): HA 4.481 4.481 4.461 0.020 RESID 101 (T): C 175.633 175.633 175.184 0.449 RESID 101 (T): CA 61.276 61.276 62.834 -1.558 RESID 101 (T): CB 71.116 71.116 70.816 0.300 RESID 101 (T): H 6.872 6.872 7.678 -0.806 RESID 102 (E): N 116.446 116.446 120.474 -4.028 RESID 102 (E): HA 4.511 4.511 4.513 -0.002 RESID 102 (E): C 177.524 177.524 176.071 1.453 RESID 102 (E): CA 56.440 56.440 55.998 0.442 RESID 102 (E): CB 32.670 32.670 32.984 -0.314 RESID 102 (E): H 8.012 8.012 8.371 -0.359 RESID 103 (G): N 110.008 110.008 107.673 2.335 RESID 103 (G): C 172.048 172.048 174.045 -1.997 RESID 103 (G): CA 43.366 43.366 44.979 -1.613 RESID 103 (G): H 7.662 7.662 7.400 0.262 RESID 104 (G): N 108.338 108.338 107.240 1.098 RESID 104 (G): C 171.098 171.098 170.994 0.104 RESID 104 (G): CA 44.777 44.777 45.391 -0.614 RESID 104 (G): H 7.945 7.945 7.813 0.132 RESID 105 (S): N 115.693 115.693 114.219 1.474 RESID 105 (S): HA 5.830 5.830 5.318 0.512 RESID 105 (S): C 173.498 173.498 173.176 0.322 RESID 105 (S): CA 56.368 56.368 57.390 -1.022 RESID 105 (S): CB 66.417 66.417 64.442 1.975 RESID 105 (S): H 8.380 8.380 7.659 0.721 RESID 106 (F): N 118.465 118.465 123.692 -5.227 RESID 106 (F): HA 4.910 4.910 4.875 0.035 RESID 106 (F): C 171.435 171.435 174.741 -3.306 RESID 106 (F): CA 55.978 55.978 55.977 0.001 RESID 106 (F): CB 41.362 41.362 43.387 -2.025 RESID 106 (F): H 8.668 8.668 8.144 0.524 RESID 107 (K): N 120.523 120.523 122.658 -2.135 RESID 107 (K): HA 4.305 4.305 4.862 -0.557 RESID 107 (K): C 176.182 176.182 177.393 -1.211 RESID 107 (K): CA 55.728 55.728 56.311 -0.583 RESID 107 (K): CB 33.773 33.773 33.316 0.457 RESID 107 (K): H 8.170 8.170 8.588 -0.418 RESID 108 (T): N 114.065 114.065 113.035 1.030 RESID 108 (T): HA 4.488 4.488 4.776 -0.288 RESID 108 (T): C 173.924 173.924 174.736 -0.812 RESID 108 (T): CA 60.806 60.806 59.921 0.885 RESID 108 (T): CB 70.606 70.606 72.612 -2.006 RESID 108 (T): H 7.717 7.717 8.636 -0.919 RESID 109 (S): N 117.669 117.669 117.617 0.052 RESID 109 (S): HA 4.538 4.538 4.333 0.205 RESID 109 (S): C 176.265 176.265 174.125 2.140 RESID 109 (S): CA 59.684 59.684 61.744 -2.060 RESID 109 (S): CB 62.627 62.627 63.735 -1.108 RESID 109 (S): H 9.025 9.025 8.518 0.507 RESID 110 (L): N 122.502 122.502 117.006 5.496 RESID 110 (L): HA 4.663 4.663 4.724 -0.061 RESID 110 (L): C 174.426 174.426 174.104 0.322 RESID 110 (L): CA 54.712 54.712 54.493 0.219 RESID 110 (L): CB 46.991 46.991 46.578 0.413 RESID 110 (L): H 7.206 7.206 8.185 -0.979 RESID 111 (Y): N 122.846 122.846 122.036 0.810 RESID 111 (Y): HA 4.512 4.512 4.965 -0.453 RESID 111 (Y): C 173.016 173.016 174.120 -1.104 RESID 111 (Y): CA 58.230 58.230 57.071 1.159 RESID 111 (Y): CB 41.621 41.621 40.656 0.965 RESID 111 (Y): H 8.464 8.464 8.160 0.304 RESID 112 (Y): N 124.215 124.215 126.848 -2.633 RESID 112 (Y): HA 4.479 4.479 4.738 -0.259 RESID 112 (Y): C 176.308 176.308 176.541 -0.233 RESID 112 (Y): CA 58.645 58.645 58.799 -0.154 RESID 112 (Y): CB 40.248 40.248 39.444 0.804 RESID 112 (Y): H 7.800 7.800 8.778 -0.978 RESID 113 (G): N 105.222 105.222 106.151 -0.929 RESID 113 (G): C 171.965 171.965 173.467 -1.502 RESID 113 (G): CA 45.855 45.855 44.515 1.340 RESID 113 (G): H 6.798 6.798 7.484 -0.686 RESID 114 (Y): N 121.683 121.683 123.066 -1.383 RESID 114 (Y): HA 4.847 4.847 4.507 0.340 RESID 114 (Y): C 175.281 175.281 175.957 -0.676 RESID 114 (Y): CA 55.035 55.035 58.975 -3.940 RESID 114 (Y): CB 40.789 40.789 39.665 1.124 RESID 114 (Y): H 8.778 8.778 8.407 0.371 RESID 115 (K): N 119.987 119.987 121.751 -1.764 RESID 115 (K): HA 3.708 3.708 3.822 -0.114 RESID 115 (K): C 175.405 175.405 176.515 -1.110 RESID 115 (K): CA 58.829 58.829 57.027 1.802 RESID 115 (K): CB 33.096 33.096 32.263 0.833 RESID 115 (K): H 5.401 5.401 7.811 -2.410 RESID 116 (E): N 117.051 117.051 117.419 -0.368 RESID 116 (E): HA 4.346 4.346 4.014 0.332 RESID 116 (E): C 176.393 176.393 174.303 2.090 RESID 116 (E): CA 56.627 56.627 57.337 -0.710 RESID 116 (E): CB 29.883 29.883 28.892 0.991 RESID 116 (E): H 7.583 7.583 8.517 -0.934 RESID 117 (E): N 120.060 120.060 116.951 3.109 RESID 117 (E): C 178.366 178.366 176.919 1.447 RESID 117 (E): CA 57.015 57.015 54.946 2.069 RESID 117 (E): CB 32.376 32.376 31.937 0.439 RESID 117 (E): H 8.047 8.047 7.837 0.210 RESID 118 (Q): N 121.938 121.938 123.872 -1.934 RESID 118 (Q): HA 3.957 3.957 4.186 -0.229 RESID 118 (Q): C 177.462 177.462 176.823 0.639 RESID 118 (Q): CA 59.145 59.145 58.366 0.779 RESID 118 (Q): CB 28.005 28.005 28.905 -0.900 RESID 118 (Q): H 8.911 8.911 9.008 -0.097 RESID 119 (S): N 113.126 113.126 112.208 0.918 RESID 119 (S): HA 4.057 4.057 4.525 -0.468 RESID 119 (S): C 175.998 175.998 175.809 0.189 RESID 119 (S): CA 59.581 59.581 60.174 -0.593 RESID 119 (S): CB 64.139 64.139 63.667 0.472 RESID 119 (S): H 8.433 8.433 7.841 0.592 RESID 120 (V): N 123.203 123.203 122.064 1.139 RESID 120 (V): HA 4.023 4.023 3.957 0.066 RESID 120 (V): C 175.262 175.262 177.431 -2.169 RESID 120 (V): CA 65.339 65.339 65.140 0.199 RESID 120 (V): CB 32.011 32.011 31.514 0.497 RESID 120 (V): H 7.206 7.206 7.492 -0.286 RESID 121 (I): N 117.668 117.668 118.203 -0.535 RESID 121 (I): HA 4.016 4.016 3.825 0.191 RESID 121 (I): C 177.206 177.206 177.119 0.087 RESID 121 (I): CA 63.076 63.076 63.802 -0.726 RESID 121 (I): CB 37.180 37.180 38.077 -0.897 RESID 121 (I): H 7.088 7.088 8.138 -1.050 RESID 122 (N): N 114.907 114.907 113.619 1.288 RESID 122 (N): HA 4.958 4.958 4.888 0.070 RESID 122 (N): C 176.159 176.159 175.067 1.092 RESID 122 (N): CA 54.155 54.155 52.991 1.164 RESID 122 (N): CB 41.071 41.071 41.375 -0.304 RESID 122 (N): H 8.628 8.628 7.861 0.767 RESID 123 (G): N 110.203 110.203 109.420 0.783 RESID 123 (G): C 173.332 173.332 173.212 0.120 RESID 123 (G): CA 44.598 44.598 44.269 0.329 RESID 123 (G): H 8.201 8.201 8.068 0.133 RESID 124 (I): N 117.657 117.657 121.976 -4.319 RESID 124 (I): HA 4.391 4.391 4.290 0.101 RESID 124 (I): C 175.895 175.895 175.345 0.550 RESID 124 (I): CA 59.987 59.987 60.120 -0.133 RESID 124 (I): CB 41.246 41.246 38.932 2.314 RESID 124 (I): H 8.697 8.697 7.847 0.850 RESID 125 (Q): N 125.464 125.464 127.222 -1.758 RESID 125 (Q): HA 4.716 4.716 4.412 0.304 RESID 125 (Q): C 176.524 176.524 176.315 0.209 RESID 125 (Q): CA 55.350 55.350 56.476 -1.126 RESID 125 (Q): CB 30.532 30.532 29.238 1.294 RESID 125 (Q): H 8.692 8.692 8.624 0.068 RESID 126 (N): N 116.781 116.781 115.258 1.523 RESID 126 (N): HA 4.782 4.782 4.363 0.419 RESID 126 (N): C 174.174 174.174 174.773 -0.599 RESID 126 (N): CA 54.159 54.159 54.254 -0.095 RESID 126 (N): CB 37.012 37.012 37.118 -0.106 RESID 126 (N): H 7.926 7.926 8.519 -0.593 RESID 127 (K): N 118.761 118.761 121.373 -2.612 RESID 127 (K): HA 4.025 4.025 4.083 -0.058 RESID 127 (K): C 176.391 176.391 175.903 0.488 RESID 127 (K): CA 56.058 56.058 56.516 -0.458 RESID 127 (K): CB 33.075 33.075 32.982 0.093 RESID 127 (K): H 7.157 7.157 7.407 -0.250 RESID 128 (E): N 132.000 132.000 126.707 5.293 RESID 128 (E): HA 4.391 4.391 4.494 -0.103 RESID 128 (E): C 174.446 174.446 175.385 -0.939 RESID 128 (E): CA 56.031 56.031 56.397 -0.366 RESID 128 (E): CB 30.573 30.573 30.371 0.202 RESID 128 (E): H 8.981 8.981 8.590 0.391 RESID 129 (I): N 129.425 129.425 126.231 3.194 RESID 129 (I): HA 4.120 4.120 4.242 -0.122 RESID 129 (I): C 173.679 173.679 174.371 -0.692 RESID 129 (I): CA 58.593 58.593 58.617 -0.024 RESID 129 (I): CB 36.372 36.372 38.840 -2.468 RESID 129 (I): H 8.605 8.605 7.833 0.772 RESID 130 (I): N 126.991 126.991 129.027 -2.036 RESID 130 (I): HA 4.685 4.685 4.606 0.079 RESID 130 (I): C 176.952 176.952 175.880 1.072 RESID 130 (I): CA 59.918 59.918 60.120 -0.202 RESID 130 (I): CB 39.603 39.603 38.486 1.117 RESID 130 (I): H 8.333 8.333 8.374 -0.041 RESID 131 (T): N 118.698 118.698 120.056 -1.358 RESID 131 (T): HA 5.903 5.903 5.394 0.509 RESID 131 (T): C 174.733 174.733 174.795 -0.062 RESID 131 (T): CA 58.391 58.391 60.067 -1.676 RESID 131 (T): CB 71.169 71.169 70.376 0.793 RESID 131 (T): H 9.556 9.556 8.694 0.862 RESID 132 (K): N 119.340 119.340 120.230 -0.890 RESID 132 (K): HA 4.711 4.711 4.703 0.008 RESID 132 (K): C 174.454 174.454 174.514 -0.060 RESID 132 (K): CA 54.841 54.841 55.091 -0.250 RESID 132 (K): CB 36.059 36.059 35.670 0.389 RESID 132 (K): H 8.986 8.986 8.599 0.387 RESID 133 (I): N 122.404 122.404 124.777 -2.373 RESID 133 (I): HA 5.053 5.053 4.747 0.306 RESID 133 (I): C 176.527 176.527 176.278 0.249 RESID 133 (I): CA 61.252 61.252 61.387 -0.135 RESID 133 (I): CB 38.328 38.328 38.502 -0.174 RESID 133 (I): H 8.560 8.560 8.667 -0.107 RESID 134 (E): N 128.438 128.438 128.289 0.149 RESID 134 (E): HA 4.727 4.727 4.666 0.061 RESID 134 (E): C 174.467 174.467 175.184 -0.717 RESID 134 (E): CA 54.922 54.922 54.987 -0.065 RESID 134 (E): CB 34.668 34.668 33.526 1.143 RESID 134 (E): H 9.412 9.412 8.982 0.430 RESID 135 (K): N 123.027 123.027 126.457 -3.430 RESID 135 (K): HA 4.957 4.957 4.622 0.335 RESID 135 (K): C 176.433 176.433 176.489 -0.056 RESID 135 (K): CA 55.789 55.789 56.907 -1.118 RESID 135 (K): CB 33.535 33.535 32.652 0.883 RESID 135 (K): H 8.790 8.790 8.753 0.037 RESID 136 (I): N 125.979 125.979 128.126 -2.147 RESID 136 (I): HA 4.059 4.059 4.228 -0.169 RESID 136 (I): C 175.979 175.979 175.605 0.374 RESID 136 (I): CA 61.403 61.403 60.884 0.519 RESID 136 (I): CB 39.308 39.308 37.231 2.077 RESID 136 (I): H 9.023 9.023 8.944 0.079 RESID 137 (D): N 128.442 128.442 127.935 0.507 RESID 137 (D): HA 4.285 4.285 4.360 -0.075 RESID 137 (D): C 176.425 176.425 176.440 -0.015 RESID 137 (D): CA 55.459 55.459 55.515 -0.056 RESID 137 (D): CB 39.833 39.833 40.059 -0.226 RESID 137 (D): H 9.394 9.394 9.237 0.157 RESID 138 (G): N 102.670 102.670 103.742 -1.072 RESID 138 (G): C 173.883 173.883 174.544 -0.661 RESID 138 (G): CA 45.635 45.635 44.957 0.678 RESID 138 (G): H 8.532 8.532 8.075 0.457 RESID 139 (T): N 118.157 118.157 120.759 -2.602 RESID 139 (T): HA 4.536 4.536 4.392 0.144 RESID 139 (T): C 172.950 172.950 173.746 -0.796 RESID 139 (T): CA 61.600 61.600 63.671 -2.071 RESID 139 (T): CB 71.414 71.414 69.262 2.152 RESID 139 (T): H 7.813 7.813 7.771 0.042 RESID 140 (E): N 123.684 123.684 128.194 -4.510 RESID 140 (E): HA 4.419 4.419 4.314 0.105 RESID 140 (E): C 175.667 175.667 175.324 0.343 RESID 140 (E): CA 57.859 57.859 56.657 1.202 RESID 140 (E): CB 31.315 31.315 29.730 1.585 RESID 140 (E): H 8.806 8.806 8.953 -0.147 RESID 141 (Y): N 123.889 123.889 123.826 0.063 RESID 141 (Y): HA 4.773 4.773 5.193 -0.420 RESID 141 (Y): C 174.941 174.941 175.395 -0.454 RESID 141 (Y): CA 57.473 57.473 57.429 0.044 RESID 141 (Y): CB 41.317 41.317 42.013 -0.696 RESID 141 (Y): H 9.458 9.458 8.982 0.476 RESID 142 (I): N 122.580 122.580 121.229 1.351 RESID 142 (I): HA 4.879 4.879 5.176 -0.297 RESID 142 (I): C 175.246 175.246 174.489 0.757 RESID 142 (I): CA 57.969 57.969 58.765 -0.796 RESID 142 (I): CB 37.954 37.954 42.147 -4.193 RESID 142 (I): H 9.181 9.181 9.074 0.107 RESID 143 (T): N 118.894 118.894 120.571 -1.677 RESID 143 (T): HA 5.959 5.959 5.208 0.751 RESID 143 (T): C 174.140 174.140 173.325 0.815 RESID 143 (T): CA 58.448 58.448 59.441 -0.993 RESID 143 (T): CB 71.840 71.840 71.962 -0.122 RESID 143 (T): H 9.312 9.312 8.965 0.347 RESID 144 (F): N 113.633 113.633 116.597 -2.964 RESID 144 (F): HA 5.289 5.289 5.480 -0.191 RESID 144 (F): C 173.728 173.728 174.560 -0.832 RESID 144 (F): CA 56.725 56.725 55.876 0.849 RESID 144 (F): CB 41.335 41.335 42.183 -0.848 RESID 144 (F): H 8.548 8.548 7.599 0.949 RESID 145 (S): N 114.684 114.684 117.019 -2.335 RESID 145 (S): HA 5.515 5.515 4.548 0.967 RESID 145 (S): C 174.934 174.934 174.748 0.186 RESID 145 (S): CA 57.356 57.356 57.718 -0.362 RESID 145 (S): CB 65.118 65.118 62.608 2.510 RESID 145 (S): H 8.425 8.425 8.397 0.028 RESID 146 (G): N 111.303 111.303 112.573 -1.270 RESID 146 (G): C 173.182 173.182 173.673 -0.491 RESID 146 (G): CA 43.956 43.956 43.968 -0.012 RESID 146 (G): H 9.069 9.069 8.087 0.982 RESID 147 (D): N 127.236 127.236 118.215 9.021 RESID 147 (D): HA 4.932 4.932 4.569 0.363 RESID 147 (D): C 175.280 175.280 176.009 -0.729 RESID 147 (D): CA 52.141 52.141 54.289 -2.148 RESID 147 (D): CB 45.216 45.216 42.422 2.794 RESID 147 (D): H 10.227 10.227 8.443 1.784 RESID 148 (K): N 118.854 118.854 122.533 -3.679 RESID 148 (K): HA 4.443 4.443 4.611 -0.168 RESID 148 (K): C 176.246 176.246 177.219 -0.973 RESID 148 (K): CA 56.733 56.733 56.294 0.439 RESID 148 (K): CB 33.737 33.737 31.846 1.891 RESID 148 (K): H 8.313 8.313 8.412 -0.099 RESID 149 (I): N 122.932 122.932 121.467 1.465 RESID 149 (I): HA 4.291 4.291 4.045 0.246 RESID 149 (I): C 177.632 177.632 175.648 1.984 RESID 149 (I): CA 59.410 59.410 61.131 -1.721 RESID 149 (I): CB 37.690 37.690 38.716 -1.026 RESID 149 (I): H 8.252 8.252 7.784 0.468 RESID 150 (K): N 128.757 128.757 122.649 6.108 RESID 150 (K): HA 3.986 3.986 4.198 -0.212 RESID 150 (K): C 176.862 176.862 178.169 -1.307 RESID 150 (K): CA 58.351 58.351 58.243 0.108 RESID 150 (K): CB 32.996 32.996 32.758 0.238 RESID 150 (K): H 8.880 8.880 8.855 0.025 RESID 151 (N): N 117.661 117.661 117.355 0.306 RESID 151 (N): HA 4.463 4.463 4.689 -0.226 RESID 151 (N): C 174.654 174.654 175.388 -0.734 RESID 151 (N): CA 54.591 54.591 54.503 0.088 RESID 151 (N): CB 37.578 37.578 38.626 -1.048 RESID 151 (N): H 9.036 9.036 8.654 0.382 RESID 152 (S): N 112.891 112.891 114.682 -1.791 RESID 152 (S): HA 4.697 4.697 4.587 0.110 RESID 152 (S): C 175.168 175.168 175.173 -0.005 RESID 152 (S): CA 57.309 57.309 57.668 -0.359 RESID 152 (S): CB 64.910 64.910 64.407 0.503 RESID 152 (S): H 7.879 7.879 7.754 0.125 RESID 153 (G): N 112.014 112.014 109.269 2.745 RESID 153 (G): C 174.526 174.526 173.778 0.748 RESID 153 (G): CA 46.764 46.764 45.021 1.743 RESID 153 (G): H 8.666 8.666 8.526 0.140 RESID 154 (D): N 120.149 120.149 119.324 0.825 RESID 154 (D): HA 4.523 4.523 4.228 0.295 RESID 154 (D): C 175.522 175.522 175.506 0.016 RESID 154 (D): CA 54.241 54.241 55.411 -1.170 RESID 154 (D): CB 40.872 40.872 39.484 1.388 RESID 154 (D): H 8.466 8.466 8.130 0.336 RESID 155 (K): N 120.808 120.808 117.095 3.713 RESID 155 (K): HA 4.328 4.328 4.529 -0.201 RESID 155 (K): C 175.608 175.608 175.277 0.331 RESID 155 (K): CA 56.149 56.149 55.099 1.050 RESID 155 (K): CB 33.722 33.722 33.907 -0.185 RESID 155 (K): H 7.734 7.734 8.061 -0.327 RESID 156 (V): N 116.562 116.562 114.930 1.632 RESID 156 (V): HA 4.750 4.750 4.803 -0.053 RESID 156 (V): C 175.889 175.889 175.907 -0.018 RESID 156 (V): CA 59.173 59.173 58.987 0.186 RESID 156 (V): CB 34.912 34.912 33.336 1.576 RESID 156 (V): H 7.950 7.950 8.201 -0.251 RESID 157 (A): N 125.977 125.977 128.011 -2.034 RESID 157 (A): HA 4.167 4.167 4.135 0.032 RESID 157 (A): C 176.522 176.522 176.201 0.321 RESID 157 (A): CA 52.288 52.288 52.064 0.224 RESID 157 (A): CB 20.406 20.406 18.261 2.145 RESID 157 (A): H 7.906 7.906 8.712 -0.806 RESID 158 (E): N 120.197 120.197 124.992 -4.795 RESID 158 (E): HA 4.903 4.903 4.980 -0.077 RESID 158 (E): C 173.637 173.637 175.687 -2.050 RESID 158 (E): CA 56.047 56.047 55.180 0.867 RESID 158 (E): CB 35.003 35.003 32.246 2.757 RESID 158 (E): H 7.937 7.937 7.936 0.001 RESID 159 (Y): N 118.334 118.334 121.233 -2.899 RESID 159 (Y): HA 5.565 5.565 5.273 0.292 RESID 159 (Y): C 174.450 174.450 174.136 0.314 RESID 159 (Y): CA 57.720 57.720 56.677 1.043 RESID 159 (Y): CB 43.959 43.959 43.315 0.644 RESID 159 (Y): H 8.459 8.459 7.721 0.738 RESID 160 (A): N 118.556 118.556 121.054 -2.498 RESID 160 (A): HA 5.504 5.504 5.322 0.182 RESID 160 (A): C 176.345 176.345 175.255 1.090 RESID 160 (A): CA 50.694 50.694 50.597 0.097 RESID 160 (A): CB 22.957 22.957 22.006 0.951 RESID 160 (A): H 8.280 8.280 9.027 -0.747 RESID 161 (I): N 120.632 120.632 121.865 -1.233 RESID 161 (I): HA 4.499 4.499 4.631 -0.132 RESID 161 (I): C 174.583 174.583 175.494 -0.911 RESID 161 (I): CA 60.379 60.379 59.817 0.562 RESID 161 (I): CB 43.741 43.741 42.250 1.491 RESID 161 (I): H 9.219 9.219 9.135 0.084 RESID 162 (S): N 124.538 124.538 123.026 1.512 RESID 162 (S): HA 3.306 3.306 3.748 -0.442 RESID 162 (S): C 175.098 175.098 175.713 -0.615 RESID 162 (S): CA 59.065 59.065 58.857 0.208 RESID 162 (S): CB 62.811 62.811 61.758 1.054 RESID 162 (S): H 9.562 9.562 8.889 0.673 RESID 163 (L): N 130.239 130.239 128.480 1.759 RESID 163 (L): HA 4.091 4.091 3.981 0.110 RESID 163 (L): C 178.459 178.459 178.148 0.311 RESID 163 (L): CA 57.766 57.766 58.126 -0.360 RESID 163 (L): CB 42.654 42.654 42.136 0.518 RESID 163 (L): H 8.248 8.248 7.887 0.361 RESID 164 (E): N 118.517 118.517 117.657 0.860 RESID 164 (E): HA 3.839 3.839 3.914 -0.075 RESID 164 (E): C 179.254 179.254 178.688 0.566 RESID 164 (E): CA 59.285 59.285 59.617 -0.332 RESID 164 (E): CB 29.291 29.291 29.353 -0.062 RESID 164 (E): H 8.652 8.652 7.821 0.831 RESID 165 (E): N 117.450 117.450 119.327 -1.877 RESID 165 (E): HA 3.904 3.904 4.112 -0.208 RESID 165 (E): C 179.324 179.324 178.931 0.393 RESID 165 (E): CA 59.294 59.294 58.114 1.180 RESID 165 (E): CB 30.232 30.232 29.765 0.467 RESID 165 (E): H 7.339 7.339 7.657 -0.318 RESID 166 (L): N 120.525 120.525 121.081 -0.556 RESID 166 (L): HA 3.781 3.781 3.950 -0.169 RESID 166 (L): C 178.581 178.581 178.975 -0.394 RESID 166 (L): CA 58.558 58.558 58.040 0.518 RESID 166 (L): CB 41.547 41.547 41.833 -0.286 RESID 166 (L): H 7.582 7.582 8.049 -0.467 RESID 167 (K): N 118.242 118.242 118.625 -0.383 RESID 167 (K): HA 3.701 3.701 3.759 -0.058 RESID 167 (K): C 178.673 178.673 178.662 0.011 RESID 167 (K): CA 60.131 60.131 59.831 0.300 RESID 167 (K): CB 32.475 32.475 32.079 0.396 RESID 167 (K): H 8.759 8.759 8.057 0.702 RESID 168 (K): N 115.185 115.185 115.777 -0.592 RESID 168 (K): HA 3.900 3.900 4.002 -0.102 RESID 168 (K): C 176.750 176.750 177.705 -0.955 RESID 168 (K): CA 58.332 58.332 58.535 -0.203 RESID 168 (K): CB 32.509 32.509 32.182 0.327 RESID 168 (K): H 7.492 7.492 7.586 -0.094 RESID 169 (N): N 113.491 113.491 114.682 -1.191 RESID 169 (N): HA 4.272 4.272 4.508 -0.236 RESID 169 (N): C 174.680 174.680 175.202 -0.522 RESID 169 (N): CA 54.678 54.678 53.454 1.224 RESID 169 (N): CB 40.335 40.335 39.550 0.785 RESID 169 (N): H 6.740 6.740 7.610 -0.870 RESID 170 (L): N 119.584 119.584 121.079 -1.495 RESID 170 (L): HA 4.107 4.107 4.181 -0.074 RESID 170 (L): C 173.992 173.992 176.540 -2.548 RESID 170 (L): CA 54.219 54.219 56.278 -2.059 RESID 170 (L): CB 41.488 41.488 42.469 -0.981 RESID 170 (L): H 7.686 7.686 7.348 0.338 N HA C CA CB H RESID 23 (H): 3.121 -0.851 1.311 1.198 -0.055 -0.570 RESID 24 (T): 4.162 -0.463 0.615 0.485 -1.929 -0.442 RESID 25 (S): 1.316 -0.605 1.317 0.812 -1.345 -0.430 RESID 26 (Y): 2.263 -0.298 1.563 1.476 -1.000 0.353 RESID 27 (D): -3.018 -0.262 -0.033 0.307 -0.720 -0.416 RESID 28 (E): -0.362 -0.119 0.494 0.395 -0.069 -0.295 RESID 29 (Q): 2.950 0.281 0.729 0.068 1.711 -0.497 RESID 30 (S): 1.406 0.060 -0.255 -0.999 -0.384 0.172 RESID 31 (S): 1.014 -0.554 1.277 1.594 -0.159 -0.478 RESID 32 (G): 0.842 ----- 1.131 0.072 ----- -0.358 RESID 33 (E): 1.983 -0.402 1.048 0.938 -1.208 -0.243 RESID 34 (S): -1.548 -0.114 0.762 -0.089 -0.245 0.064 RESID 35 (K): -0.399 -0.240 1.329 0.198 1.136 0.026 RESID 36 (V): -3.665 -0.361 1.788 0.472 -1.306 -0.256 RESID 37 (K): 0.079 -0.441 1.436 0.446 -1.041 -0.204 RESID 38 (K): 4.013 -0.112 0.817 0.551 -0.627 0.083 RESID 39 (I): 0.421 0.427 0.207 -1.232 -0.083 0.026 RESID 40 (E): 3.283 0.035 -0.803 0.518 0.965 1.522 RESID 41 (F): -0.702 0.083 -3.866 -1.092 0.851 0.369 RESID 42 (S): 0.042 0.283 -0.015 -1.782 0.873 0.889 RESID 43 (K): 4.598 0.348 0.145 0.887 -1.408 0.824 RESID 44 (F): 5.194 0.020 -1.564 -0.506 -0.214 0.262 RESID 45 (T): -1.834 0.194 0.071 -0.470 0.338 0.112 RESID 46 (V): -1.408 0.119 -0.495 -0.137 0.202 0.483 RESID 47 (K): 1.123 0.636 0.581 -0.881 -0.581 0.171 RESID 48 (I): 1.688 0.694 -0.044 -1.703 1.895 0.375 RESID 49 (K): 0.602 -0.047 0.638 1.022 0.855 0.264 RESID 50 (N): -0.800 0.314 -0.374 -0.650 0.041 -0.075 RESID 51 (K): -0.296 0.294 0.904 -0.753 1.155 -0.735 RESID 52 (D): -1.689 0.004 0.379 -2.818 -1.071 0.064 RESID 53 (K): -2.994 -0.052 0.441 0.355 -0.519 -0.366 RESID 54 (S): 2.300 -0.115 -0.232 0.756 0.461 0.401 RESID 55 (G): -0.255 ----- 0.434 -0.222 ----- 0.135 RESID 56 (N): 0.986 -0.000 0.559 0.086 0.557 0.328 RESID 57 (W): -2.085 -0.092 0.035 -0.124 0.206 0.014 RESID 58 (T): -0.372 -0.008 -0.513 -0.189 0.404 0.351 RESID 59 (D): -3.747 -0.024 -0.410 0.748 -0.723 -0.249 RESID 60 (L): 0.079 0.218 -0.098 1.276 -0.929 0.279 RESID 61 (G): -1.187 ----- -1.044 1.231 ----- -0.178 RESID 62 (D): 3.624 0.090 -0.437 -0.681 -1.559 0.847 RESID 63 (L): 0.980 0.134 -0.572 -0.666 -0.276 0.675 RESID 64 (V): -1.010 0.125 0.293 -0.838 1.868 0.243 RESID 65 (V): 0.308 0.207 -0.971 0.079 1.882 0.250 RESID 66 (R): -4.310 0.555 -0.583 -0.384 1.804 -0.208 RESID 67 (K): 0.289 -0.071 -0.319 0.693 -0.084 0.804 RESID 68 (E): 4.777 0.397 -2.487 -1.870 1.521 0.164 RESID 69 (E): -0.277 -0.245 0.689 0.945 -0.502 -0.023 RESID 70 (N): 0.658 -0.004 0.763 -0.025 0.730 -0.117 RESID 71 (G): 2.137 ----- 1.142 -0.385 ----- 1.356 RESID 72 (I): 1.485 0.190 -0.375 -0.462 2.193 -0.219 RESID 73 (D): -1.046 -0.113 -0.445 -0.089 0.827 -0.261 RESID 74 (T): -3.122 0.436 -0.645 -0.038 0.463 -0.439 RESID 75 (G): 2.907 ----- -0.924 -0.405 ----- 0.829 RESID 76 (L): -0.465 0.005 0.099 0.258 1.678 -0.167 RESID 77 (N): -0.021 0.282 0.390 -0.486 -0.254 0.285 RESID 78 (A): 3.179 0.196 0.454 0.493 0.769 1.372 RESID 79 (G): 1.937 ----- 0.033 0.382 ----- 0.408 RESID 80 (G): -3.275 ----- -0.725 0.597 ----- 0.538 RESID 81 (H): 1.998 -0.314 0.282 1.762 1.745 -0.129 RESID 82 (S): 5.428 -0.074 -0.012 -0.402 -1.902 -0.132 RESID 83 (A): 1.601 -0.155 0.269 -0.355 0.543 -0.894 RESID 84 (T): 0.181 -0.132 -1.518 0.848 0.485 -0.051 RESID 85 (F): 5.402 0.390 2.344 0.570 -1.502 1.205 RESID 86 (F): 0.954 0.233 0.057 1.748 0.050 -0.226 RESID 87 (S): 2.139 0.124 -0.061 -0.512 1.154 0.209 RESID 88 (L): 0.370 -0.048 0.003 1.469 -0.664 0.096 RESID 89 (E): 1.741 -0.096 -0.573 0.492 1.298 0.188 RESID 90 (E): 0.094 -0.037 0.196 -0.540 0.018 0.021 RESID 91 (E): -1.876 0.007 -0.931 0.287 0.125 0.305 RESID 92 (V): 1.292 0.174 -0.822 -0.770 0.949 -0.159 RESID 93 (V): -0.634 -0.312 -1.111 0.551 0.268 0.151 RESID 94 (N): 0.766 -0.046 1.059 0.808 -0.395 -0.339 RESID 95 (N): 0.304 0.167 -1.286 0.235 1.080 0.589 RESID 96 (F): -0.872 -0.978 -2.032 -0.303 -0.138 -0.047 RESID 97 (V): -2.242 -0.292 -0.728 0.177 0.825 0.179 RESID 98 (K): -1.764 -0.285 -0.416 -0.467 0.095 -0.433 RESID 99 (V): 2.125 -0.517 2.690 0.400 0.183 0.826 RESID 100 (M): -0.754 -0.154 -1.785 -1.965 -2.304 0.098 RESID 101 (T): -9.892 0.020 0.449 -1.558 0.300 -0.806 RESID 102 (E): -4.028 -0.002 1.453 0.442 -0.314 -0.359 RESID 103 (G): 2.335 ----- -1.997 -1.613 ----- 0.262 RESID 104 (G): 1.098 ----- 0.104 -0.614 ----- 0.132 RESID 105 (S): 1.474 0.512 0.322 -1.022 1.975 0.721 RESID 106 (F): -5.227 0.035 -3.306 0.001 -2.025 0.524 RESID 107 (K): -2.135 -0.557 -1.211 -0.583 0.457 -0.418 RESID 108 (T): 1.030 -0.288 -0.812 0.885 -2.006 -0.919 RESID 109 (S): 0.052 0.205 2.140 -2.060 -1.108 0.507 RESID 110 (L): 5.496 -0.061 0.322 0.219 0.413 -0.979 RESID 111 (Y): 0.810 -0.453 -1.104 1.159 0.965 0.304 RESID 112 (Y): -2.633 -0.259 -0.233 -0.154 0.804 -0.978 RESID 113 (G): -0.929 ----- -1.502 1.340 ----- -0.686 RESID 114 (Y): -1.383 0.340 -0.676 -3.940 1.124 0.371 RESID 115 (K): -1.764 -0.114 -1.110 1.802 0.833 -2.410 RESID 116 (E): -0.368 0.332 2.090 -0.710 0.991 -0.934 RESID 117 (E): 3.109 ----- 1.447 2.069 0.439 0.210 RESID 118 (Q): -1.934 -0.229 0.639 0.779 -0.900 -0.097 RESID 119 (S): 0.918 -0.468 0.189 -0.593 0.472 0.592 RESID 120 (V): 1.139 0.066 -2.169 0.199 0.497 -0.286 RESID 121 (I): -0.535 0.191 0.087 -0.726 -0.897 -1.050 RESID 122 (N): 1.288 0.070 1.092 1.164 -0.304 0.767 RESID 123 (G): 0.783 ----- 0.120 0.329 ----- 0.133 RESID 124 (I): -4.319 0.101 0.550 -0.133 2.314 0.850 RESID 125 (Q): -1.758 0.304 0.209 -1.126 1.294 0.068 RESID 126 (N): 1.523 0.419 -0.599 -0.095 -0.106 -0.593 RESID 127 (K): -2.612 -0.058 0.488 -0.458 0.093 -0.250 RESID 128 (E): 5.293 -0.103 -0.939 -0.366 0.202 0.391 RESID 129 (I): 3.194 -0.122 -0.692 -0.024 -2.468 0.772 RESID 130 (I): -2.036 0.079 1.072 -0.202 1.117 -0.041 RESID 131 (T): -1.358 0.509 -0.062 -1.676 0.793 0.862 RESID 132 (K): -0.890 0.008 -0.060 -0.250 0.389 0.387 RESID 133 (I): -2.373 0.306 0.249 -0.135 -0.174 -0.107 RESID 134 (E): 0.149 0.061 -0.717 -0.065 1.143 0.430 RESID 135 (K): -3.430 0.335 -0.056 -1.118 0.883 0.037 RESID 136 (I): -2.147 -0.169 0.374 0.519 2.077 0.079 RESID 137 (D): 0.507 -0.075 -0.015 -0.056 -0.226 0.157 RESID 138 (G): -1.072 ----- -0.661 0.678 ----- 0.457 RESID 139 (T): -2.602 0.144 -0.796 -2.071 2.152 0.042 RESID 140 (E): -4.510 0.105 0.343 1.202 1.585 -0.147 RESID 141 (Y): 0.063 -0.420 -0.454 0.044 -0.696 0.476 RESID 142 (I): 1.351 -0.297 0.757 -0.796 -4.193 0.107 RESID 143 (T): -1.677 0.751 0.815 -0.993 -0.122 0.347 RESID 144 (F): -2.964 -0.191 -0.832 0.849 -0.848 0.949 RESID 145 (S): -2.335 0.967 0.186 -0.362 2.510 0.028 RESID 146 (G): -1.270 ----- -0.491 -0.012 ----- 0.982 RESID 147 (D): 9.021 0.363 -0.729 -2.148 2.794 1.784 RESID 148 (K): -3.679 -0.168 -0.973 0.439 1.891 -0.099 RESID 149 (I): 1.465 0.246 1.984 -1.721 -1.026 0.468 RESID 150 (K): 6.108 -0.212 -1.307 0.108 0.238 0.025 RESID 151 (N): 0.306 -0.226 -0.734 0.088 -1.048 0.382 RESID 152 (S): -1.791 0.110 -0.005 -0.359 0.503 0.125 RESID 153 (G): 2.745 ----- 0.748 1.743 ----- 0.140 RESID 154 (D): 0.825 0.295 0.016 -1.170 1.388 0.336 RESID 155 (K): 3.713 -0.201 0.331 1.050 -0.185 -0.327 RESID 156 (V): 1.632 -0.053 -0.018 0.186 1.576 -0.251 RESID 157 (A): -2.034 0.032 0.321 0.224 2.145 -0.806 RESID 158 (E): -4.795 -0.077 -2.050 0.867 2.757 0.001 RESID 159 (Y): -2.899 0.292 0.314 1.043 0.644 0.738 RESID 160 (A): -2.498 0.182 1.090 0.097 0.951 -0.747 RESID 161 (I): -1.233 -0.132 -0.911 0.562 1.491 0.084 RESID 162 (S): 1.512 -0.442 -0.615 0.208 1.054 0.673 RESID 163 (L): 1.759 0.110 0.311 -0.360 0.518 0.361 RESID 164 (E): 0.860 -0.075 0.566 -0.332 -0.062 0.831 RESID 165 (E): -1.877 -0.208 0.393 1.180 0.467 -0.318 RESID 166 (L): -0.556 -0.169 -0.394 0.518 -0.286 -0.467 RESID 167 (K): -0.383 -0.058 0.011 0.300 0.396 0.702 RESID 168 (K): -0.592 -0.102 -0.955 -0.203 0.327 -0.094 RESID 169 (N): -1.191 -0.236 -0.522 1.224 0.785 -0.870 RESID 170 (L): -1.495 -0.074 -2.548 -2.059 -0.981 0.338 DATA CS_STAT_INFO N RMS: 2.599 ppm Count: 149 Average Difference: -0.100 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 162 Average Difference: -0.016 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 149 Average Difference: 0.063 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 149 Average Difference: 0.024 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 135 Average Difference: -0.248 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 149 Average Difference: -0.085 +/- 0.564 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 122.639 -0.981 RESID 22 (I): HA 4.102 4.102 4.095 0.007 RESID 22 (I): C 175.789 175.789 175.867 -0.078 RESID 22 (I): CA 61.047 61.047 61.166 -0.119 RESID 22 (I): CB 38.686 38.686 37.608 1.078 RESID 22 (I): H 8.103 8.103 7.814 0.289 RESID 23 (H): N 122.480 122.480 126.553 -4.073 RESID 23 (H): HA 3.938 3.938 4.921 -0.983 RESID 23 (H): C 174.955 174.955 174.651 0.304 RESID 23 (H): CA 57.516 57.516 55.704 1.812 RESID 23 (H): CB 30.708 30.708 32.045 -1.337 RESID 23 (H): H 8.341 8.341 8.737 -0.396 RESID 24 (T): N 117.908 117.908 114.996 2.912 RESID 24 (T): HA 4.341 4.341 4.636 -0.295 RESID 24 (T): C 174.238 174.238 173.951 0.287 RESID 24 (T): CA 61.563 61.563 61.596 -0.033 RESID 24 (T): CB 70.142 70.142 70.589 -0.447 RESID 24 (T): H 8.413 8.413 8.446 -0.033 RESID 25 (S): N 117.761 117.761 115.972 1.789 RESID 25 (S): HA 4.414 4.414 5.167 -0.753 RESID 25 (S): C 174.211 174.211 172.473 1.738 RESID 25 (S): CA 58.373 58.373 57.761 0.612 RESID 25 (S): CB 63.763 63.763 64.654 -0.891 RESID 25 (S): H 8.363 8.363 8.751 -0.388 RESID 26 (Y): N 122.174 122.174 121.983 0.191 RESID 26 (Y): HA 4.515 4.515 4.700 -0.185 RESID 26 (Y): C 175.548 175.548 173.914 1.634 RESID 26 (Y): CA 58.225 58.225 57.850 0.375 RESID 26 (Y): CB 38.624 38.624 40.236 -1.612 RESID 26 (Y): H 8.183 8.183 8.367 -0.184 RESID 27 (D): N 121.396 121.396 122.069 -0.673 RESID 27 (D): HA 4.524 4.524 4.768 -0.243 RESID 27 (D): C 176.236 176.236 174.064 2.172 RESID 27 (D): CA 54.333 54.333 53.522 0.811 RESID 27 (D): CB 41.282 41.282 42.274 -0.992 RESID 27 (D): H 8.141 8.141 7.529 0.612 RESID 28 (E): N 121.436 121.436 120.192 1.244 RESID 28 (E): HA 4.167 4.167 4.373 -0.206 RESID 28 (E): C 176.890 176.890 175.497 1.393 RESID 28 (E): CA 57.175 57.175 55.868 1.307 RESID 28 (E): CB 30.065 30.065 30.735 -0.670 RESID 28 (E): H 8.246 8.246 8.177 0.069 RESID 29 (Q): N 120.268 120.268 120.806 -0.538 RESID 29 (Q): HA 4.314 4.314 4.281 0.033 RESID 29 (Q): C 176.375 176.375 174.814 1.561 RESID 29 (Q): CA 56.269 56.269 56.333 -0.064 RESID 29 (Q): CB 29.196 29.196 29.355 -0.159 RESID 29 (Q): H 8.338 8.338 8.233 0.105 RESID 30 (S): N 116.345 116.345 115.754 0.591 RESID 30 (S): HA 4.423 4.423 4.362 0.061 RESID 30 (S): C 174.837 174.837 174.038 0.799 RESID 30 (S): CA 58.527 58.527 58.241 0.286 RESID 30 (S): CB 63.711 63.711 63.319 0.392 RESID 30 (S): H 8.237 8.237 8.559 -0.322 RESID 31 (S): N 117.653 117.653 118.188 -0.535 RESID 31 (S): HA 4.428 4.428 4.730 -0.302 RESID 31 (S): C 175.167 175.167 174.295 0.872 RESID 31 (S): CA 58.667 58.667 57.492 1.175 RESID 31 (S): CB 63.791 63.791 64.969 -1.178 RESID 31 (S): H 8.316 8.316 8.216 0.100 RESID 32 (G): N 110.668 110.668 108.820 1.848 RESID 32 (G): C 174.269 174.269 173.719 0.550 RESID 32 (G): CA 45.428 45.428 45.005 0.423 RESID 32 (G): H 8.376 8.376 8.239 0.138 RESID 33 (E): N 120.671 120.671 118.834 1.837 RESID 33 (E): HA 4.266 4.266 4.197 0.069 RESID 33 (E): C 176.648 176.648 175.753 0.895 RESID 33 (E): CA 56.632 56.632 56.466 0.166 RESID 33 (E): CB 30.338 30.338 28.758 1.580 RESID 33 (E): H 8.237 8.237 8.497 -0.260 RESID 34 (S): N 116.984 116.984 114.332 2.652 RESID 34 (S): HA 4.381 4.381 4.450 -0.069 RESID 34 (S): C 174.615 174.615 174.165 0.450 RESID 34 (S): CA 58.433 58.433 58.570 -0.137 RESID 34 (S): CB 63.598 63.598 64.078 -0.480 RESID 34 (S): H 8.366 8.366 8.011 0.355 RESID 35 (K): N 123.586 123.586 121.293 2.293 RESID 35 (K): HA 4.321 4.321 4.590 -0.269 RESID 35 (K): C 176.366 176.366 175.411 0.955 RESID 35 (K): CA 56.170 56.170 55.879 0.291 RESID 35 (K): CB 32.986 32.986 34.577 -1.591 RESID 35 (K): H 8.329 8.329 8.506 -0.177 RESID 36 (V): N 121.344 121.344 121.593 -0.249 RESID 36 (V): HA 4.015 4.015 4.353 -0.338 RESID 36 (V): C 175.747 175.747 174.989 0.758 RESID 36 (V): CA 62.238 62.238 62.025 0.213 RESID 36 (V): CB 32.774 32.774 30.278 2.496 RESID 36 (V): H 8.030 8.030 8.596 -0.566 RESID 37 (K): N 126.769 126.769 122.424 4.345 RESID 37 (K): HA 4.281 4.281 4.558 -0.277 RESID 37 (K): C 175.867 175.867 176.297 -0.430 RESID 37 (K): CA 56.033 56.033 54.722 1.310 RESID 37 (K): CB 33.117 33.117 35.318 -2.201 RESID 37 (K): H 8.378 8.378 7.611 0.767 RESID 38 (K): N 124.778 124.778 122.412 2.366 RESID 38 (K): HA 4.317 4.317 4.164 0.153 RESID 38 (K): C 176.011 176.011 175.874 0.137 RESID 38 (K): CA 56.002 56.002 55.476 0.526 RESID 38 (K): CB 33.440 33.440 30.617 2.823 RESID 38 (K): H 8.401 8.401 8.446 -0.045 RESID 39 (I): N 123.440 123.440 121.619 1.821 RESID 39 (I): HA 4.209 4.209 4.008 0.201 RESID 39 (I): C 176.063 176.063 177.752 -1.689 RESID 39 (I): CA 60.170 60.170 59.949 0.221 RESID 39 (I): CB 37.911 37.911 37.711 0.200 RESID 39 (I): H 8.314 8.314 7.542 0.772 RESID 40 (E): N 126.731 126.731 121.934 4.797 RESID 40 (E): HA 4.370 4.370 4.061 0.309 RESID 40 (E): C 176.397 176.397 176.780 -0.383 RESID 40 (E): CA 56.399 56.399 58.805 -2.406 RESID 40 (E): CB 31.460 31.460 29.570 1.890 RESID 40 (E): H 9.424 9.424 8.895 0.529 RESID 41 (F): N 119.386 119.386 111.703 7.683 RESID 41 (F): HA 4.724 4.724 5.042 -0.318 RESID 41 (F): C 173.027 173.027 176.242 -3.215 RESID 41 (F): CA 57.370 57.370 56.817 0.553 RESID 41 (F): CB 39.458 39.458 39.418 0.040 RESID 41 (F): H 8.032 8.032 7.623 0.409 RESID 42 (S): N 114.993 114.993 117.495 -2.502 RESID 42 (S): HA 4.608 4.608 3.912 0.696 RESID 42 (S): C 174.066 174.066 174.419 -0.353 RESID 42 (S): CA 58.585 58.585 61.316 -2.731 RESID 42 (S): CB 64.154 64.154 63.072 1.082 RESID 42 (S): H 8.968 8.968 7.786 1.182 RESID 43 (K): N 121.540 121.540 117.249 4.291 RESID 43 (K): HA 5.561 5.561 5.206 0.355 RESID 43 (K): C 174.981 174.981 175.385 -0.404 RESID 43 (K): CA 55.952 55.952 54.898 1.054 RESID 43 (K): CB 34.829 34.829 35.238 -0.409 RESID 43 (K): H 8.154 8.154 7.399 0.755 RESID 44 (F): N 120.529 120.529 117.607 2.922 RESID 44 (F): HA 5.003 5.003 4.977 0.026 RESID 44 (F): C 171.621 171.621 173.173 -1.552 RESID 44 (F): CA 56.626 56.626 56.973 -0.347 RESID 44 (F): CB 41.101 41.101 41.624 -0.523 RESID 44 (F): H 8.627 8.627 8.821 -0.194 RESID 45 (T): N 115.105 115.105 116.480 -1.375 RESID 45 (T): HA 5.436 5.436 5.325 0.111 RESID 45 (T): C 173.915 173.915 173.734 0.181 RESID 45 (T): CA 60.837 60.837 61.346 -0.509 RESID 45 (T): CB 71.049 71.049 71.366 -0.317 RESID 45 (T): H 8.543 8.543 8.364 0.179 RESID 46 (V): N 119.111 119.111 118.065 1.046 RESID 46 (V): HA 4.863 4.863 4.726 0.137 RESID 46 (V): C 174.146 174.146 174.803 -0.657 RESID 46 (V): CA 58.535 58.535 58.588 -0.053 RESID 46 (V): CB 35.375 35.375 34.341 1.034 RESID 46 (V): H 9.026 9.026 8.569 0.457 RESID 47 (K): N 122.674 122.674 120.587 2.087 RESID 47 (K): HA 4.841 4.841 4.519 0.322 RESID 47 (K): C 176.640 176.640 176.259 0.381 RESID 47 (K): CA 56.289 56.289 57.008 -0.719 RESID 47 (K): CB 32.381 32.381 33.053 -0.672 RESID 47 (K): H 8.704 8.704 8.686 0.018 RESID 48 (I): N 120.567 120.567 119.971 0.596 RESID 48 (I): HA 5.294 5.294 4.732 0.562 RESID 48 (I): C 173.674 173.674 173.778 -0.104 RESID 48 (I): CA 59.008 59.008 59.906 -0.898 RESID 48 (I): CB 43.394 43.394 42.103 1.291 RESID 48 (I): H 8.766 8.766 7.998 0.768 RESID 49 (K): N 127.284 127.284 126.839 0.445 RESID 49 (K): HA 5.196 5.196 5.231 -0.035 RESID 49 (K): C 175.526 175.526 174.954 0.572 RESID 49 (K): CA 55.400 55.400 54.247 1.153 RESID 49 (K): CB 37.556 37.556 36.371 1.185 RESID 49 (K): H 9.294 9.294 8.833 0.461 RESID 50 (N): N 117.843 117.843 118.266 -0.423 RESID 50 (N): HA 5.855 5.855 5.458 0.397 RESID 50 (N): C 173.939 173.939 174.050 -0.111 RESID 50 (N): CA 51.276 51.276 52.133 -0.857 RESID 50 (N): CB 42.636 42.636 42.802 -0.166 RESID 50 (N): H 9.292 9.292 9.264 0.028 RESID 51 (K): N 120.763 120.763 120.816 -0.053 RESID 51 (K): HA 4.360 4.360 4.332 0.028 RESID 51 (K): C 176.971 176.971 176.168 0.803 RESID 51 (K): CA 55.522 55.522 56.246 -0.724 RESID 51 (K): CB 33.837 33.837 32.998 0.839 RESID 51 (K): H 7.272 7.272 7.953 -0.681 RESID 52 (D): N 124.813 124.813 126.441 -1.628 RESID 52 (D): HA 4.494 4.494 4.567 -0.073 RESID 52 (D): C 178.348 178.348 178.011 0.337 RESID 52 (D): CA 52.399 52.399 54.619 -2.220 RESID 52 (D): CB 41.332 41.332 42.397 -1.065 RESID 52 (D): H 8.619 8.619 8.254 0.365 RESID 53 (K): N 117.379 117.379 120.974 -3.595 RESID 53 (K): HA 4.006 4.006 4.037 -0.031 RESID 53 (K): C 177.515 177.515 177.862 -0.347 RESID 53 (K): CA 58.901 58.901 58.804 0.097 RESID 53 (K): CB 31.852 31.852 32.288 -0.436 RESID 53 (K): H 8.288 8.288 8.663 -0.375 RESID 54 (S): N 115.138 115.138 113.951 1.187 RESID 54 (S): HA 4.451 4.451 4.317 0.134 RESID 54 (S): C 173.965 173.965 175.132 -1.167 RESID 54 (S): CA 58.442 58.442 58.389 0.053 RESID 54 (S): CB 63.953 63.953 63.724 0.229 RESID 54 (S): H 8.060 8.060 7.775 0.285 RESID 55 (G): N 108.958 108.958 108.161 0.797 RESID 55 (G): C 173.128 173.128 173.249 -0.121 RESID 55 (G): CA 45.019 45.019 45.126 -0.107 RESID 55 (G): H 7.965 7.965 7.779 0.186 RESID 56 (N): N 119.113 119.113 117.447 1.666 RESID 56 (N): HA 4.671 4.671 4.598 0.073 RESID 56 (N): C 175.110 175.110 173.747 1.363 RESID 56 (N): CA 51.917 51.917 51.763 0.154 RESID 56 (N): CB 39.826 39.826 40.639 -0.813 RESID 56 (N): H 8.140 8.140 7.756 0.384 RESID 57 (W): N 123.338 123.338 122.277 1.061 RESID 57 (W): HA 4.710 4.710 4.776 -0.066 RESID 57 (W): C 176.939 176.939 177.337 -0.398 RESID 57 (W): CA 57.354 57.354 57.136 0.218 RESID 57 (W): CB 30.127 30.127 29.930 0.197 RESID 57 (W): H 8.585 8.585 8.308 0.277 RESID 58 (T): N 119.326 119.326 119.988 -0.662 RESID 58 (T): HA 4.672 4.672 4.660 0.012 RESID 58 (T): C 172.866 172.866 173.250 -0.384 RESID 58 (T): CA 60.382 60.382 60.953 -0.571 RESID 58 (T): CB 71.617 71.617 71.738 -0.121 RESID 58 (T): H 9.531 9.531 9.070 0.461 RESID 59 (D): N 124.683 124.683 126.644 -1.961 RESID 59 (D): HA 4.471 4.471 4.465 0.006 RESID 59 (D): C 175.085 175.085 175.185 -0.100 RESID 59 (D): CA 57.143 57.143 55.191 1.952 RESID 59 (D): CB 40.513 40.513 41.242 -0.729 RESID 59 (D): H 8.569 8.569 8.673 -0.104 RESID 60 (L): N 125.831 125.831 125.190 0.641 RESID 60 (L): HA 4.624 4.624 4.437 0.187 RESID 60 (L): C 175.696 175.696 175.507 0.189 RESID 60 (L): CA 55.849 55.849 54.689 1.160 RESID 60 (L): CB 43.167 43.167 44.336 -1.169 RESID 60 (L): H 8.686 8.686 8.475 0.211 RESID 61 (G): N 103.452 103.452 103.642 -0.190 RESID 61 (G): C 171.024 171.024 171.994 -0.970 RESID 61 (G): CA 46.548 46.548 45.456 1.092 RESID 61 (G): H 7.371 7.371 7.755 -0.384 RESID 62 (D): N 123.647 123.647 120.152 3.495 RESID 62 (D): HA 5.339 5.339 5.440 -0.101 RESID 62 (D): C 173.343 173.343 174.133 -0.790 RESID 62 (D): CA 53.103 53.103 53.307 -0.204 RESID 62 (D): CB 44.155 44.155 45.608 -1.453 RESID 62 (D): H 8.531 8.531 7.791 0.740 RESID 63 (L): N 125.040 125.040 122.665 2.375 RESID 63 (L): HA 5.013 5.013 4.599 0.414 RESID 63 (L): C 174.579 174.579 174.780 -0.201 RESID 63 (L): CA 52.944 52.944 54.096 -1.152 RESID 63 (L): CB 44.403 44.403 44.900 -0.497 RESID 63 (L): H 9.674 9.674 9.024 0.650 RESID 64 (V): N 128.001 128.001 128.891 -0.890 RESID 64 (V): HA 4.429 4.429 4.234 0.195 RESID 64 (V): C 175.506 175.506 175.336 0.170 RESID 64 (V): CA 60.930 60.930 61.833 -0.903 RESID 64 (V): CB 32.657 32.657 30.525 2.132 RESID 64 (V): H 9.380 9.380 8.971 0.409 RESID 65 (V): N 130.035 130.035 129.431 0.604 RESID 65 (V): HA 3.971 3.971 3.855 0.116 RESID 65 (V): C 173.633 173.633 174.582 -0.949 RESID 65 (V): CA 61.631 61.631 61.842 -0.211 RESID 65 (V): CB 31.282 31.282 30.020 1.262 RESID 65 (V): H 8.912 8.912 8.688 0.224 RESID 66 (R): N 124.079 124.079 128.182 -4.103 RESID 66 (R): HA 5.049 5.049 4.483 0.566 RESID 66 (R): C 174.282 174.282 174.342 -0.060 RESID 66 (R): CA 54.517 54.517 54.345 0.172 RESID 66 (R): CB 34.148 34.148 32.471 1.677 RESID 66 (R): H 8.679 8.679 9.141 -0.462 RESID 67 (K): N 125.614 125.614 127.502 -1.888 RESID 67 (K): HA 4.449 4.449 4.231 0.218 RESID 67 (K): C 175.724 175.724 175.617 0.107 RESID 67 (K): CA 55.211 55.211 55.740 -0.530 RESID 67 (K): CB 31.952 31.952 31.648 0.304 RESID 67 (K): H 8.728 8.728 7.944 0.784 RESID 68 (E): N 129.498 129.498 125.416 4.082 RESID 68 (E): HA 4.644 4.644 4.114 0.530 RESID 68 (E): C 175.458 175.458 177.762 -2.304 RESID 68 (E): CA 54.342 54.342 56.321 -1.979 RESID 68 (E): CB 31.929 31.929 30.350 1.579 RESID 68 (E): H 8.108 8.108 7.781 0.327 RESID 69 (E): N 120.256 120.256 120.523 -0.267 RESID 69 (E): HA 3.861 3.861 4.072 -0.211 RESID 69 (E): C 177.059 177.059 176.396 0.663 RESID 69 (E): CA 59.739 59.739 58.586 1.153 RESID 69 (E): CB 29.169 29.169 29.677 -0.508 RESID 69 (E): H 8.739 8.739 8.631 0.108 RESID 70 (N): N 113.475 113.475 115.048 -1.573 RESID 70 (N): HA 4.857 4.857 4.850 0.007 RESID 70 (N): C 174.568 174.568 173.945 0.623 RESID 70 (N): CA 51.934 51.934 52.278 -0.344 RESID 70 (N): CB 39.441 39.441 39.120 0.321 RESID 70 (N): H 7.939 7.939 8.139 -0.200 RESID 71 (G): N 109.686 109.686 107.875 1.811 RESID 71 (G): C 173.129 173.129 171.927 1.202 RESID 71 (G): CA 44.846 44.846 44.648 0.198 RESID 71 (G): H 8.828 8.828 7.669 1.159 RESID 72 (I): N 121.127 121.127 119.886 1.241 RESID 72 (I): HA 4.843 4.843 4.618 0.225 RESID 72 (I): C 173.362 173.362 173.519 -0.157 RESID 72 (I): CA 59.636 59.636 60.140 -0.504 RESID 72 (I): CB 43.589 43.589 41.855 1.734 RESID 72 (I): H 8.128 8.128 8.175 -0.047 RESID 73 (D): N 126.315 126.315 126.152 0.163 RESID 73 (D): HA 5.167 5.167 5.136 0.031 RESID 73 (D): C 174.750 174.750 174.634 0.116 RESID 73 (D): CA 53.162 53.162 52.376 0.786 RESID 73 (D): CB 44.978 44.978 44.693 0.285 RESID 73 (D): H 8.772 8.772 8.908 -0.136 RESID 74 (T): N 113.015 113.015 116.956 -3.941 RESID 74 (T): HA 5.572 5.572 5.120 0.452 RESID 74 (T): C 173.614 173.614 173.764 -0.150 RESID 74 (T): CA 58.733 58.733 59.418 -0.685 RESID 74 (T): CB 71.012 71.012 70.810 0.202 RESID 74 (T): H 8.347 8.347 8.785 -0.438 RESID 75 (G): N 112.492 112.492 111.524 0.968 RESID 75 (G): C 170.952 170.952 172.340 -1.388 RESID 75 (G): CA 44.249 44.249 44.428 -0.179 RESID 75 (G): H 9.259 9.259 8.778 0.481 RESID 76 (L): N 125.155 125.155 126.515 -1.360 RESID 76 (L): HA 4.938 4.938 4.613 0.325 RESID 76 (L): C 174.874 174.874 175.032 -0.158 RESID 76 (L): CA 53.275 53.275 54.950 -1.675 RESID 76 (L): CB 44.888 44.888 43.674 1.214 RESID 76 (L): H 8.686 8.686 8.570 0.116 RESID 77 (N): N 125.999 125.999 123.579 2.420 RESID 77 (N): HA 5.566 5.566 5.051 0.515 RESID 77 (N): C 174.084 174.084 174.521 -0.437 RESID 77 (N): CA 51.687 51.687 52.048 -0.361 RESID 77 (N): CB 39.168 39.168 39.708 -0.540 RESID 77 (N): H 9.044 9.044 8.740 0.304 RESID 78 (A): N 127.701 127.701 125.795 1.906 RESID 78 (A): HA 4.802 4.802 4.443 0.359 RESID 78 (A): C 177.648 177.648 178.687 -1.039 RESID 78 (A): CA 51.309 51.309 52.076 -0.767 RESID 78 (A): CB 20.880 20.880 19.611 1.269 RESID 78 (A): H 8.848 8.848 8.516 0.332 RESID 79 (G): N 114.006 114.006 107.179 6.827 RESID 79 (G): C 175.290 175.290 174.944 0.346 RESID 79 (G): CA 47.274 47.274 46.874 0.400 RESID 79 (G): H 9.187 9.187 9.143 0.044 RESID 80 (G): N 109.673 109.673 107.257 2.416 RESID 80 (G): C 173.590 173.590 172.893 0.697 RESID 80 (G): CA 45.304 45.304 45.168 0.136 RESID 80 (G): H 8.809 8.809 8.185 0.624 RESID 81 (H): N 121.025 121.025 119.759 1.266 RESID 81 (H): HA 4.713 4.713 4.791 -0.078 RESID 81 (H): C 173.845 173.845 173.124 0.721 RESID 81 (H): CA 55.512 55.512 56.126 -0.614 RESID 81 (H): CB 33.293 33.293 32.014 1.279 RESID 81 (H): H 7.960 7.960 7.723 0.237 RESID 82 (S): N 121.145 121.145 120.900 0.245 RESID 82 (S): HA 5.548 5.548 5.437 0.111 RESID 82 (S): C 173.236 173.236 172.981 0.255 RESID 82 (S): CA 56.764 56.764 57.871 -1.107 RESID 82 (S): CB 64.349 64.349 66.207 -1.857 RESID 82 (S): H 8.219 8.219 8.600 -0.381 RESID 83 (A): N 126.866 126.866 127.000 -0.134 RESID 83 (A): HA 4.502 4.502 4.578 -0.076 RESID 83 (A): C 176.119 176.119 175.436 0.683 RESID 83 (A): CA 51.292 51.292 51.946 -0.653 RESID 83 (A): CB 22.519 22.519 21.584 0.935 RESID 83 (A): H 8.027 8.027 8.844 -0.817 RESID 84 (T): N 117.798 117.798 116.809 0.989 RESID 84 (T): HA 4.202 4.202 4.343 -0.141 RESID 84 (T): C 172.498 172.498 174.101 -1.603 RESID 84 (T): CA 64.824 64.824 64.208 0.616 RESID 84 (T): CB 68.822 68.822 68.459 0.363 RESID 84 (T): H 8.273 8.273 8.231 0.042 RESID 85 (F): N 131.757 131.757 126.779 4.978 RESID 85 (F): HA 4.807 4.807 4.598 0.209 RESID 85 (F): C 176.135 176.135 174.438 1.697 RESID 85 (F): CA 60.023 60.023 59.827 0.196 RESID 85 (F): CB 40.199 40.199 41.968 -1.769 RESID 85 (F): H 9.697 9.697 8.689 1.008 RESID 86 (F): N 111.641 111.641 110.930 0.711 RESID 86 (F): HA 5.132 5.132 4.815 0.317 RESID 86 (F): C 172.878 172.878 172.614 0.264 RESID 86 (F): CA 57.755 57.755 56.299 1.456 RESID 86 (F): CB 41.420 41.420 41.141 0.279 RESID 86 (F): H 7.519 7.519 7.653 -0.134 RESID 87 (S): N 115.945 115.945 113.619 2.326 RESID 87 (S): HA 5.531 5.531 5.293 0.238 RESID 87 (S): C 172.950 172.950 172.873 0.077 RESID 87 (S): CA 57.232 57.232 57.478 -0.246 RESID 87 (S): CB 66.926 66.926 66.469 0.457 RESID 87 (S): H 9.398 9.398 9.191 0.207 RESID 88 (L): N 118.674 118.674 117.623 1.051 RESID 88 (L): HA 5.056 5.056 5.039 0.017 RESID 88 (L): C 175.519 175.519 175.624 -0.105 RESID 88 (L): CA 54.930 54.930 53.410 1.520 RESID 88 (L): CB 44.255 44.255 44.966 -0.711 RESID 88 (L): H 9.123 9.123 9.001 0.122 RESID 89 (E): N 121.094 121.094 119.365 1.729 RESID 89 (E): HA 4.434 4.434 4.289 0.145 RESID 89 (E): C 177.285 177.285 177.624 -0.339 RESID 89 (E): CA 56.055 56.055 55.589 0.466 RESID 89 (E): CB 31.781 31.781 30.421 1.360 RESID 89 (E): H 8.915 8.915 8.693 0.222 RESID 90 (E): N 121.440 121.440 122.015 -0.575 RESID 90 (E): HA 3.971 3.971 3.984 -0.013 RESID 90 (E): C 178.731 178.731 178.367 0.364 RESID 90 (E): CA 59.171 59.171 59.824 -0.652 RESID 90 (E): CB 29.604 29.604 29.584 0.020 RESID 90 (E): H 8.447 8.447 8.810 -0.363 RESID 91 (E): N 115.741 115.741 117.869 -2.128 RESID 91 (E): HA 4.169 4.169 4.176 -0.007 RESID 91 (E): C 176.817 176.817 176.918 -0.101 RESID 91 (E): CA 58.878 58.878 58.302 0.576 RESID 91 (E): CB 29.299 29.299 29.373 -0.074 RESID 91 (E): H 9.053 9.053 8.532 0.521 RESID 92 (V): N 117.758 117.758 115.917 1.841 RESID 92 (V): HA 4.324 4.324 4.238 0.086 RESID 92 (V): C 175.784 175.784 176.588 -0.804 RESID 92 (V): CA 61.604 61.604 62.215 -0.611 RESID 92 (V): CB 33.306 33.306 32.919 0.387 RESID 92 (V): H 7.785 7.785 7.901 -0.116 RESID 93 (V): N 121.965 121.965 122.942 -0.977 RESID 93 (V): HA 3.305 3.305 3.610 -0.305 RESID 93 (V): C 176.584 176.584 177.602 -1.018 RESID 93 (V): CA 67.814 67.814 67.443 0.371 RESID 93 (V): CB 31.254 31.254 30.963 0.291 RESID 93 (V): H 7.630 7.630 7.607 0.023 RESID 94 (N): N 116.840 116.840 116.334 0.506 RESID 94 (N): HA 4.395 4.395 4.438 -0.043 RESID 94 (N): C 178.056 178.056 177.037 1.019 RESID 94 (N): CA 56.808 56.808 55.940 0.869 RESID 94 (N): CB 37.422 37.422 37.687 -0.265 RESID 94 (N): H 8.662 8.662 9.041 -0.379 RESID 95 (N): N 119.903 119.903 119.955 -0.052 RESID 95 (N): HA 4.573 4.573 4.380 0.193 RESID 95 (N): C 176.018 176.018 177.226 -1.208 RESID 95 (N): CA 56.115 56.115 55.794 0.321 RESID 95 (N): CB 39.008 39.008 37.925 1.083 RESID 95 (N): H 8.364 8.364 7.640 0.724 RESID 96 (F): N 120.574 120.574 121.515 -0.941 RESID 96 (F): HA 3.436 3.436 4.387 -0.951 RESID 96 (F): C 175.391 175.391 177.427 -2.036 RESID 96 (F): CA 61.168 61.168 61.477 -0.309 RESID 96 (F): CB 39.263 39.263 39.403 -0.140 RESID 96 (F): H 8.781 8.781 8.824 -0.043 RESID 97 (V): N 116.641 116.641 118.563 -1.922 RESID 97 (V): HA 3.078 3.078 3.357 -0.279 RESID 97 (V): C 177.328 177.328 177.855 -0.527 RESID 97 (V): CA 66.882 66.882 66.296 0.586 RESID 97 (V): CB 31.674 31.674 30.983 0.691 RESID 97 (V): H 8.112 8.112 7.920 0.192 RESID 98 (K): N 118.744 118.744 118.818 -0.074 RESID 98 (K): HA 3.829 3.829 4.067 -0.238 RESID 98 (K): C 178.458 178.458 178.924 -0.466 RESID 98 (K): CA 59.464 59.464 59.605 -0.141 RESID 98 (K): CB 32.862 32.862 32.910 -0.048 RESID 98 (K): H 7.205 7.205 7.445 -0.240 RESID 99 (V): N 117.524 117.524 116.273 1.251 RESID 99 (V): HA 3.542 3.542 4.021 -0.479 RESID 99 (V): C 179.869 179.869 176.883 2.986 RESID 99 (V): CA 65.258 65.258 64.674 0.585 RESID 99 (V): CB 30.946 30.946 30.738 0.208 RESID 99 (V): H 8.801 8.801 7.972 0.829 RESID 100 (M): N 118.084 118.084 118.928 -0.844 RESID 100 (M): HA 4.363 4.363 4.606 -0.243 RESID 100 (M): C 173.419 173.419 175.081 -1.662 RESID 100 (M): CA 54.871 54.871 56.001 -1.130 RESID 100 (M): CB 30.403 30.403 32.745 -2.342 RESID 100 (M): H 7.936 7.936 7.724 0.212 RESID 101 (T): N 98.633 98.633 108.929 -10.296 RESID 101 (T): HA 4.481 4.481 4.483 -0.002 RESID 101 (T): C 175.633 175.633 175.372 0.261 RESID 101 (T): CA 61.276 61.276 63.082 -1.806 RESID 101 (T): CB 71.116 71.116 70.870 0.246 RESID 101 (T): H 6.872 6.872 7.614 -0.742 RESID 102 (E): N 116.446 116.446 121.446 -5.000 RESID 102 (E): HA 4.511 4.511 4.541 -0.030 RESID 102 (E): C 177.524 177.524 176.195 1.329 RESID 102 (E): CA 56.440 56.440 55.791 0.649 RESID 102 (E): CB 32.670 32.670 32.921 -0.251 RESID 102 (E): H 8.012 8.012 8.468 -0.456 RESID 103 (G): N 110.008 110.008 107.167 2.841 RESID 103 (G): C 172.048 172.048 173.786 -1.738 RESID 103 (G): CA 43.366 43.366 45.137 -1.771 RESID 103 (G): H 7.662 7.662 7.394 0.268 RESID 104 (G): N 108.338 108.338 107.605 0.733 RESID 104 (G): C 171.098 171.098 171.205 -0.107 RESID 104 (G): CA 44.777 44.777 45.037 -0.260 RESID 104 (G): H 7.945 7.945 7.865 0.080 RESID 105 (S): N 115.693 115.693 114.469 1.224 RESID 105 (S): HA 5.830 5.830 5.303 0.527 RESID 105 (S): C 173.498 173.498 173.169 0.329 RESID 105 (S): CA 56.368 56.368 57.395 -1.027 RESID 105 (S): CB 66.417 66.417 64.517 1.900 RESID 105 (S): H 8.380 8.380 7.668 0.712 RESID 106 (F): N 118.465 118.465 123.625 -5.160 RESID 106 (F): HA 4.910 4.910 4.929 -0.019 RESID 106 (F): C 171.435 171.435 174.792 -3.357 RESID 106 (F): CA 55.978 55.978 55.962 0.016 RESID 106 (F): CB 41.362 41.362 43.208 -1.846 RESID 106 (F): H 8.668 8.668 8.173 0.495 RESID 107 (K): N 120.523 120.523 122.549 -2.026 RESID 107 (K): HA 4.305 4.305 4.747 -0.442 RESID 107 (K): C 176.182 176.182 176.988 -0.806 RESID 107 (K): CA 55.728 55.728 56.166 -0.438 RESID 107 (K): CB 33.773 33.773 33.342 0.431 RESID 107 (K): H 8.170 8.170 8.581 -0.411 RESID 108 (T): N 114.065 114.065 113.762 0.303 RESID 108 (T): HA 4.488 4.488 4.692 -0.204 RESID 108 (T): C 173.924 173.924 175.088 -1.164 RESID 108 (T): CA 60.806 60.806 59.763 1.043 RESID 108 (T): CB 70.606 70.606 72.378 -1.772 RESID 108 (T): H 7.717 7.717 8.524 -0.807 RESID 109 (S): N 117.669 117.669 119.166 -1.497 RESID 109 (S): HA 4.538 4.538 4.219 0.319 RESID 109 (S): C 176.265 176.265 174.290 1.975 RESID 109 (S): CA 59.684 59.684 61.254 -1.569 RESID 109 (S): CB 62.627 62.627 63.450 -0.824 RESID 109 (S): H 9.025 9.025 8.865 0.160 RESID 110 (L): N 122.502 122.502 119.515 2.987 RESID 110 (L): HA 4.663 4.663 4.816 -0.153 RESID 110 (L): C 174.426 174.426 174.090 0.336 RESID 110 (L): CA 54.712 54.712 54.904 -0.192 RESID 110 (L): CB 46.991 46.991 46.904 0.087 RESID 110 (L): H 7.206 7.206 8.003 -0.797 RESID 111 (Y): N 122.846 122.846 120.938 1.908 RESID 111 (Y): HA 4.512 4.512 4.932 -0.420 RESID 111 (Y): C 173.016 173.016 173.837 -0.821 RESID 111 (Y): CA 58.230 58.230 57.380 0.850 RESID 111 (Y): CB 41.621 41.621 40.949 0.672 RESID 111 (Y): H 8.464 8.464 8.248 0.216 RESID 112 (Y): N 124.215 124.215 127.697 -3.482 RESID 112 (Y): HA 4.479 4.479 4.478 0.001 RESID 112 (Y): C 176.308 176.308 175.968 0.340 RESID 112 (Y): CA 58.645 58.645 58.931 -0.285 RESID 112 (Y): CB 40.248 40.248 40.175 0.073 RESID 112 (Y): H 7.800 7.800 8.122 -0.322 RESID 113 (G): N 105.222 105.222 104.428 0.794 RESID 113 (G): C 171.965 171.965 174.785 -2.820 RESID 113 (G): CA 45.855 45.855 44.209 1.646 RESID 113 (G): H 6.798 6.798 7.489 -0.691 RESID 114 (Y): N 121.683 121.683 124.242 -2.559 RESID 114 (Y): HA 4.847 4.847 4.566 0.281 RESID 114 (Y): C 175.281 175.281 175.901 -0.620 RESID 114 (Y): CA 55.035 55.035 60.514 -5.479 RESID 114 (Y): CB 40.789 40.789 39.559 1.230 RESID 114 (Y): H 8.778 8.778 8.311 0.467 RESID 115 (K): N 119.987 119.987 114.770 5.217 RESID 115 (K): HA 3.708 3.708 4.165 -0.457 RESID 115 (K): C 175.405 175.405 174.713 0.692 RESID 115 (K): CA 58.829 58.829 55.679 3.150 RESID 115 (K): CB 33.096 33.096 33.349 -0.253 RESID 115 (K): H 5.401 5.401 7.723 -2.322 RESID 116 (E): N 117.051 117.051 117.493 -0.442 RESID 116 (E): HA 4.346 4.346 4.017 0.329 RESID 116 (E): C 176.393 176.393 174.840 1.553 RESID 116 (E): CA 56.627 56.627 57.483 -0.856 RESID 116 (E): CB 29.883 29.883 28.230 1.653 RESID 116 (E): H 7.583 7.583 8.380 -0.797 RESID 117 (E): N 120.060 120.060 116.728 3.332 RESID 117 (E): C 178.366 178.366 176.191 2.175 RESID 117 (E): CA 57.015 57.015 54.527 2.488 RESID 117 (E): CB 32.376 32.376 32.050 0.326 RESID 117 (E): H 8.047 8.047 8.000 0.047 RESID 118 (Q): N 121.938 121.938 122.272 -0.334 RESID 118 (Q): HA 3.957 3.957 4.259 -0.302 RESID 118 (Q): C 177.462 177.462 177.226 0.236 RESID 118 (Q): CA 59.145 59.145 58.376 0.769 RESID 118 (Q): CB 28.005 28.005 29.247 -1.242 RESID 118 (Q): H 8.911 8.911 8.360 0.551 RESID 119 (S): N 113.126 113.126 114.833 -1.707 RESID 119 (S): HA 4.057 4.057 4.334 -0.277 RESID 119 (S): C 175.998 175.998 176.370 -0.372 RESID 119 (S): CA 59.581 59.581 61.066 -1.484 RESID 119 (S): CB 64.139 64.139 62.806 1.333 RESID 119 (S): H 8.433 8.433 8.153 0.280 RESID 120 (V): N 123.203 123.203 122.561 0.642 RESID 120 (V): HA 4.023 4.023 4.136 -0.113 RESID 120 (V): C 175.262 175.262 177.260 -1.998 RESID 120 (V): CA 65.339 65.339 64.284 1.055 RESID 120 (V): CB 32.011 32.011 30.977 1.034 RESID 120 (V): H 7.206 7.206 8.114 -0.908 RESID 121 (I): N 117.668 117.668 120.129 -2.461 RESID 121 (I): HA 4.016 4.016 3.872 0.144 RESID 121 (I): C 177.206 177.206 177.517 -0.311 RESID 121 (I): CA 63.076 63.076 63.677 -0.601 RESID 121 (I): CB 37.180 37.180 37.040 0.140 RESID 121 (I): H 7.088 7.088 8.253 -1.165 RESID 122 (N): N 114.907 114.907 113.830 1.077 RESID 122 (N): HA 4.958 4.958 4.985 -0.027 RESID 122 (N): C 176.159 176.159 174.717 1.442 RESID 122 (N): CA 54.155 54.155 53.010 1.145 RESID 122 (N): CB 41.071 41.071 41.828 -0.757 RESID 122 (N): H 8.628 8.628 7.747 0.881 RESID 123 (G): N 110.203 110.203 109.130 1.073 RESID 123 (G): C 173.332 173.332 172.953 0.379 RESID 123 (G): CA 44.598 44.598 44.346 0.252 RESID 123 (G): H 8.201 8.201 8.251 -0.050 RESID 124 (I): N 117.657 117.657 122.324 -4.667 RESID 124 (I): HA 4.391 4.391 4.174 0.217 RESID 124 (I): C 175.895 175.895 175.506 0.389 RESID 124 (I): CA 59.987 59.987 60.351 -0.364 RESID 124 (I): CB 41.246 41.246 39.219 2.026 RESID 124 (I): H 8.697 8.697 7.907 0.790 RESID 125 (Q): N 125.464 125.464 127.158 -1.694 RESID 125 (Q): HA 4.716 4.716 4.401 0.315 RESID 125 (Q): C 176.524 176.524 176.043 0.481 RESID 125 (Q): CA 55.350 55.350 56.262 -0.912 RESID 125 (Q): CB 30.532 30.532 29.322 1.210 RESID 125 (Q): H 8.692 8.692 8.639 0.053 RESID 126 (N): N 116.781 116.781 114.992 1.789 RESID 126 (N): HA 4.782 4.782 4.345 0.437 RESID 126 (N): C 174.174 174.174 174.660 -0.486 RESID 126 (N): CA 54.159 54.159 54.268 -0.109 RESID 126 (N): CB 37.012 37.012 37.205 -0.192 RESID 126 (N): H 7.926 7.926 8.639 -0.713 RESID 127 (K): N 118.761 118.761 121.394 -2.633 RESID 127 (K): HA 4.025 4.025 4.057 -0.032 RESID 127 (K): C 176.391 176.391 176.255 0.136 RESID 127 (K): CA 56.058 56.058 56.664 -0.607 RESID 127 (K): CB 33.075 33.075 32.818 0.257 RESID 127 (K): H 7.157 7.157 7.511 -0.354 RESID 128 (E): N 132.000 132.000 126.343 5.657 RESID 128 (E): HA 4.391 4.391 4.396 -0.005 RESID 128 (E): C 174.446 174.446 175.659 -1.213 RESID 128 (E): CA 56.031 56.031 56.559 -0.528 RESID 128 (E): CB 30.573 30.573 30.357 0.216 RESID 128 (E): H 8.981 8.981 8.550 0.431 RESID 129 (I): N 129.425 129.425 126.999 2.426 RESID 129 (I): HA 4.120 4.120 4.205 -0.085 RESID 129 (I): C 173.679 173.679 174.396 -0.717 RESID 129 (I): CA 58.593 58.593 58.564 0.029 RESID 129 (I): CB 36.372 36.372 39.227 -2.855 RESID 129 (I): H 8.605 8.605 7.926 0.679 RESID 130 (I): N 126.991 126.991 128.642 -1.651 RESID 130 (I): HA 4.685 4.685 4.605 0.080 RESID 130 (I): C 176.952 176.952 175.953 0.999 RESID 130 (I): CA 59.918 59.918 60.070 -0.152 RESID 130 (I): CB 39.603 39.603 38.354 1.249 RESID 130 (I): H 8.333 8.333 8.791 -0.458 RESID 131 (T): N 118.698 118.698 120.033 -1.335 RESID 131 (T): HA 5.903 5.903 5.338 0.565 RESID 131 (T): C 174.733 174.733 174.738 -0.005 RESID 131 (T): CA 58.391 58.391 60.194 -1.803 RESID 131 (T): CB 71.169 71.169 70.395 0.774 RESID 131 (T): H 9.556 9.556 8.723 0.833 RESID 132 (K): N 119.340 119.340 120.165 -0.825 RESID 132 (K): HA 4.711 4.711 4.713 -0.002 RESID 132 (K): C 174.454 174.454 174.515 -0.061 RESID 132 (K): CA 54.841 54.841 55.110 -0.269 RESID 132 (K): CB 36.059 36.059 35.674 0.385 RESID 132 (K): H 8.986 8.986 8.840 0.146 RESID 133 (I): N 122.404 122.404 124.771 -2.367 RESID 133 (I): HA 5.053 5.053 4.694 0.359 RESID 133 (I): C 176.527 176.527 176.284 0.243 RESID 133 (I): CA 61.252 61.252 61.495 -0.242 RESID 133 (I): CB 38.328 38.328 38.483 -0.154 RESID 133 (I): H 8.560 8.560 8.700 -0.140 RESID 134 (E): N 128.438 128.438 128.182 0.256 RESID 134 (E): HA 4.727 4.727 4.670 0.057 RESID 134 (E): C 174.467 174.467 175.172 -0.705 RESID 134 (E): CA 54.922 54.922 54.963 -0.041 RESID 134 (E): CB 34.668 34.668 33.554 1.114 RESID 134 (E): H 9.412 9.412 8.775 0.637 RESID 135 (K): N 123.027 123.027 126.340 -3.313 RESID 135 (K): HA 4.957 4.957 4.621 0.336 RESID 135 (K): C 176.433 176.433 176.478 -0.045 RESID 135 (K): CA 55.789 55.789 56.924 -1.135 RESID 135 (K): CB 33.535 33.535 32.674 0.861 RESID 135 (K): H 8.790 8.790 8.759 0.031 RESID 136 (I): N 125.979 125.979 128.044 -2.065 RESID 136 (I): HA 4.059 4.059 4.152 -0.093 RESID 136 (I): C 175.979 175.979 175.554 0.425 RESID 136 (I): CA 61.403 61.403 61.136 0.267 RESID 136 (I): CB 39.308 39.308 37.299 2.009 RESID 136 (I): H 9.023 9.023 8.981 0.042 RESID 137 (D): N 128.442 128.442 127.327 1.115 RESID 137 (D): HA 4.285 4.285 4.363 -0.078 RESID 137 (D): C 176.425 176.425 176.427 -0.002 RESID 137 (D): CA 55.459 55.459 55.510 -0.051 RESID 137 (D): CB 39.833 39.833 40.157 -0.324 RESID 137 (D): H 9.394 9.394 9.201 0.193 RESID 138 (G): N 102.670 102.670 103.946 -1.276 RESID 138 (G): C 173.883 173.883 174.559 -0.676 RESID 138 (G): CA 45.635 45.635 44.993 0.642 RESID 138 (G): H 8.532 8.532 8.050 0.482 RESID 139 (T): N 118.157 118.157 121.159 -3.002 RESID 139 (T): HA 4.536 4.536 4.415 0.121 RESID 139 (T): C 172.950 172.950 174.035 -1.085 RESID 139 (T): CA 61.600 61.600 63.929 -2.329 RESID 139 (T): CB 71.414 71.414 69.107 2.307 RESID 139 (T): H 7.813 7.813 7.778 0.035 RESID 140 (E): N 123.684 123.684 128.346 -4.662 RESID 140 (E): HA 4.419 4.419 4.293 0.126 RESID 140 (E): C 175.667 175.667 175.404 0.263 RESID 140 (E): CA 57.859 57.859 56.852 1.007 RESID 140 (E): CB 31.315 31.315 29.649 1.666 RESID 140 (E): H 8.806 8.806 9.064 -0.258 RESID 141 (Y): N 123.889 123.889 123.755 0.134 RESID 141 (Y): HA 4.773 4.773 5.240 -0.467 RESID 141 (Y): C 174.941 174.941 175.553 -0.612 RESID 141 (Y): CA 57.473 57.473 57.533 -0.060 RESID 141 (Y): CB 41.317 41.317 42.029 -0.712 RESID 141 (Y): H 9.458 9.458 9.009 0.449 RESID 142 (I): N 122.580 122.580 120.789 1.791 RESID 142 (I): HA 4.879 4.879 5.132 -0.253 RESID 142 (I): C 175.246 175.246 174.408 0.838 RESID 142 (I): CA 57.969 57.969 58.815 -0.846 RESID 142 (I): CB 37.954 37.954 42.278 -4.324 RESID 142 (I): H 9.181 9.181 9.060 0.121 RESID 143 (T): N 118.894 118.894 120.382 -1.488 RESID 143 (T): HA 5.959 5.959 5.008 0.951 RESID 143 (T): C 174.140 174.140 173.237 0.903 RESID 143 (T): CA 58.448 58.448 59.206 -0.758 RESID 143 (T): CB 71.840 71.840 71.863 -0.023 RESID 143 (T): H 9.312 9.312 9.047 0.265 RESID 144 (F): N 113.633 113.633 115.933 -2.300 RESID 144 (F): HA 5.289 5.289 5.439 -0.150 RESID 144 (F): C 173.728 173.728 174.771 -1.043 RESID 144 (F): CA 56.725 56.725 55.684 1.041 RESID 144 (F): CB 41.335 41.335 41.996 -0.661 RESID 144 (F): H 8.548 8.548 7.565 0.983 RESID 145 (S): N 114.684 114.684 117.301 -2.617 RESID 145 (S): HA 5.515 5.515 4.569 0.946 RESID 145 (S): C 174.934 174.934 174.256 0.678 RESID 145 (S): CA 57.356 57.356 58.422 -1.066 RESID 145 (S): CB 65.118 65.118 63.357 1.761 RESID 145 (S): H 8.425 8.425 8.276 0.149 RESID 146 (G): N 111.303 111.303 112.234 -0.931 RESID 146 (G): C 173.182 173.182 174.017 -0.835 RESID 146 (G): CA 43.956 43.956 43.819 0.138 RESID 146 (G): H 9.069 9.069 7.926 1.143 RESID 147 (D): N 127.236 127.236 118.558 8.678 RESID 147 (D): HA 4.932 4.932 4.655 0.277 RESID 147 (D): C 175.280 175.280 176.133 -0.853 RESID 147 (D): CA 52.141 52.141 53.197 -1.056 RESID 147 (D): CB 45.216 45.216 42.912 2.304 RESID 147 (D): H 10.227 10.227 8.265 1.962 RESID 148 (K): N 118.854 118.854 119.824 -0.970 RESID 148 (K): HA 4.443 4.443 4.732 -0.289 RESID 148 (K): C 176.246 176.246 177.283 -1.037 RESID 148 (K): CA 56.733 56.733 56.853 -0.120 RESID 148 (K): CB 33.737 33.737 32.520 1.217 RESID 148 (K): H 8.313 8.313 8.321 -0.008 RESID 149 (I): N 122.932 122.932 121.275 1.657 RESID 149 (I): HA 4.291 4.291 4.435 -0.144 RESID 149 (I): C 177.632 177.632 175.372 2.260 RESID 149 (I): CA 59.410 59.410 59.542 -0.132 RESID 149 (I): CB 37.690 37.690 38.951 -1.261 RESID 149 (I): H 8.252 8.252 8.297 -0.045 RESID 150 (K): N 128.757 128.757 120.824 7.933 RESID 150 (K): HA 3.986 3.986 4.311 -0.325 RESID 150 (K): C 176.862 176.862 178.530 -1.668 RESID 150 (K): CA 58.351 58.351 57.429 0.922 RESID 150 (K): CB 32.996 32.996 33.001 -0.005 RESID 150 (K): H 8.880 8.880 8.316 0.564 RESID 151 (N): N 117.661 117.661 119.677 -2.016 RESID 151 (N): HA 4.463 4.463 4.560 -0.097 RESID 151 (N): C 174.654 174.654 175.242 -0.588 RESID 151 (N): CA 54.591 54.591 55.067 -0.476 RESID 151 (N): CB 37.578 37.578 38.603 -1.025 RESID 151 (N): H 9.036 9.036 8.011 1.025 RESID 152 (S): N 112.891 112.891 114.779 -1.888 RESID 152 (S): HA 4.697 4.697 4.665 0.032 RESID 152 (S): C 175.168 175.168 173.943 1.225 RESID 152 (S): CA 57.309 57.309 57.524 -0.215 RESID 152 (S): CB 64.910 64.910 63.023 1.887 RESID 152 (S): H 7.879 7.879 7.770 0.109 RESID 153 (G): N 112.014 112.014 112.564 -0.550 RESID 153 (G): C 174.526 174.526 173.949 0.577 RESID 153 (G): CA 46.764 46.764 47.298 -0.534 RESID 153 (G): H 8.666 8.666 8.535 0.131 RESID 154 (D): N 120.149 120.149 121.519 -1.370 RESID 154 (D): HA 4.523 4.523 4.862 -0.339 RESID 154 (D): C 175.522 175.522 175.695 -0.173 RESID 154 (D): CA 54.241 54.241 52.804 1.437 RESID 154 (D): CB 40.872 40.872 41.397 -0.525 RESID 154 (D): H 8.466 8.466 7.969 0.497 RESID 155 (K): N 120.808 120.808 121.722 -0.914 RESID 155 (K): HA 4.328 4.328 4.584 -0.256 RESID 155 (K): C 175.608 175.608 176.008 -0.400 RESID 155 (K): CA 56.149 56.149 54.895 1.254 RESID 155 (K): CB 33.722 33.722 33.597 0.125 RESID 155 (K): H 7.734 7.734 8.252 -0.518 RESID 156 (V): N 116.562 116.562 116.859 -0.297 RESID 156 (V): HA 4.750 4.750 4.727 0.023 RESID 156 (V): C 175.889 175.889 176.267 -0.378 RESID 156 (V): CA 59.173 59.173 59.698 -0.525 RESID 156 (V): CB 34.912 34.912 32.413 2.499 RESID 156 (V): H 7.950 7.950 8.234 -0.284 RESID 157 (A): N 125.977 125.977 128.836 -2.859 RESID 157 (A): HA 4.167 4.167 4.199 -0.032 RESID 157 (A): C 176.522 176.522 176.484 0.038 RESID 157 (A): CA 52.288 52.288 51.273 1.015 RESID 157 (A): CB 20.406 20.406 18.528 1.878 RESID 157 (A): H 7.906 7.906 8.531 -0.625 RESID 158 (E): N 120.197 120.197 124.353 -4.156 RESID 158 (E): HA 4.903 4.903 4.817 0.086 RESID 158 (E): C 173.637 173.637 176.046 -2.409 RESID 158 (E): CA 56.047 56.047 55.953 0.094 RESID 158 (E): CB 35.003 35.003 31.526 3.477 RESID 158 (E): H 7.937 7.937 7.732 0.205 RESID 159 (Y): N 118.334 118.334 119.803 -1.469 RESID 159 (Y): HA 5.565 5.565 5.204 0.361 RESID 159 (Y): C 174.450 174.450 174.097 0.353 RESID 159 (Y): CA 57.720 57.720 56.594 1.126 RESID 159 (Y): CB 43.959 43.959 43.258 0.701 RESID 159 (Y): H 8.459 8.459 7.607 0.852 RESID 160 (A): N 118.556 118.556 120.578 -2.022 RESID 160 (A): HA 5.504 5.504 5.286 0.218 RESID 160 (A): C 176.345 176.345 175.197 1.148 RESID 160 (A): CA 50.694 50.694 50.515 0.179 RESID 160 (A): CB 22.957 22.957 22.166 0.791 RESID 160 (A): H 8.280 8.280 8.699 -0.419 RESID 161 (I): N 120.632 120.632 121.777 -1.145 RESID 161 (I): HA 4.499 4.499 4.612 -0.113 RESID 161 (I): C 174.583 174.583 175.239 -0.656 RESID 161 (I): CA 60.379 60.379 59.739 0.640 RESID 161 (I): CB 43.741 43.741 42.538 1.203 RESID 161 (I): H 9.219 9.219 9.065 0.154 RESID 162 (S): N 124.538 124.538 121.666 2.872 RESID 162 (S): HA 3.306 3.306 3.703 -0.397 RESID 162 (S): C 175.098 175.098 175.886 -0.788 RESID 162 (S): CA 59.065 59.065 58.613 0.452 RESID 162 (S): CB 62.811 62.811 62.460 0.351 RESID 162 (S): H 9.562 9.562 8.849 0.713 RESID 163 (L): N 130.239 130.239 128.448 1.791 RESID 163 (L): HA 4.091 4.091 4.018 0.073 RESID 163 (L): C 178.459 178.459 177.761 0.698 RESID 163 (L): CA 57.766 57.766 57.702 0.064 RESID 163 (L): CB 42.654 42.654 42.054 0.600 RESID 163 (L): H 8.248 8.248 8.125 0.123 RESID 164 (E): N 118.517 118.517 117.601 0.916 RESID 164 (E): HA 3.839 3.839 3.937 -0.098 RESID 164 (E): C 179.254 179.254 178.970 0.284 RESID 164 (E): CA 59.285 59.285 59.330 -0.045 RESID 164 (E): CB 29.291 29.291 29.231 0.060 RESID 164 (E): H 8.652 8.652 7.842 0.810 RESID 165 (E): N 117.450 117.450 118.339 -0.889 RESID 165 (E): HA 3.904 3.904 4.209 -0.305 RESID 165 (E): C 179.324 179.324 178.417 0.907 RESID 165 (E): CA 59.294 59.294 57.300 1.994 RESID 165 (E): CB 30.232 30.232 29.896 0.336 RESID 165 (E): H 7.339 7.339 7.796 -0.457 RESID 166 (L): N 120.525 120.525 120.921 -0.396 RESID 166 (L): HA 3.781 3.781 4.098 -0.317 RESID 166 (L): C 178.581 178.581 178.702 -0.121 RESID 166 (L): CA 58.558 58.558 57.733 0.825 RESID 166 (L): CB 41.547 41.547 42.105 -0.558 RESID 166 (L): H 7.582 7.582 7.694 -0.112 RESID 167 (K): N 118.242 118.242 118.834 -0.592 RESID 167 (K): HA 3.701 3.701 3.753 -0.052 RESID 167 (K): C 178.673 178.673 178.391 0.282 RESID 167 (K): CA 60.131 60.131 60.154 -0.023 RESID 167 (K): CB 32.475 32.475 32.180 0.295 RESID 167 (K): H 8.759 8.759 8.160 0.599 RESID 168 (K): N 115.185 115.185 114.884 0.301 RESID 168 (K): HA 3.900 3.900 3.962 -0.062 RESID 168 (K): C 176.750 176.750 177.331 -0.581 RESID 168 (K): CA 58.332 58.332 58.696 -0.363 RESID 168 (K): CB 32.509 32.509 31.950 0.559 RESID 168 (K): H 7.492 7.492 7.845 -0.353 RESID 169 (N): N 113.491 113.491 114.339 -0.848 RESID 169 (N): HA 4.272 4.272 4.521 -0.249 RESID 169 (N): C 174.680 174.680 175.438 -0.758 RESID 169 (N): CA 54.678 54.678 53.345 1.333 RESID 169 (N): CB 40.335 40.335 38.714 1.621 RESID 169 (N): H 6.740 6.740 7.505 -0.765 RESID 170 (L): N 119.584 119.584 119.137 0.447 RESID 170 (L): HA 4.107 4.107 4.404 -0.297 RESID 170 (L): C 173.992 173.992 176.981 -2.989 RESID 170 (L): CA 54.219 54.219 55.136 -0.917 RESID 170 (L): CB 41.488 41.488 42.852 -1.364 RESID 170 (L): H 7.686 7.686 7.255 0.431 N HA C CA CB H RESID 23 (H): -4.073 -0.983 0.304 1.812 -1.337 -0.396 RESID 24 (T): 2.912 -0.295 0.287 -0.033 -0.447 -0.033 RESID 25 (S): 1.789 -0.753 1.738 0.612 -0.891 -0.388 RESID 26 (Y): 0.191 -0.185 1.634 0.375 -1.612 -0.184 RESID 27 (D): -0.673 -0.243 2.172 0.811 -0.992 0.612 RESID 28 (E): 1.244 -0.206 1.393 1.307 -0.670 0.069 RESID 29 (Q): -0.538 0.033 1.561 -0.064 -0.159 0.105 RESID 30 (S): 0.591 0.061 0.799 0.286 0.392 -0.322 RESID 31 (S): -0.535 -0.302 0.872 1.175 -1.178 0.100 RESID 32 (G): 1.848 ----- 0.550 0.423 ----- 0.138 RESID 33 (E): 1.837 0.069 0.895 0.166 1.580 -0.260 RESID 34 (S): 2.652 -0.069 0.450 -0.137 -0.480 0.355 RESID 35 (K): 2.293 -0.269 0.955 0.291 -1.591 -0.177 RESID 36 (V): -0.249 -0.338 0.758 0.213 2.496 -0.566 RESID 37 (K): 4.345 -0.277 -0.430 1.310 -2.201 0.767 RESID 38 (K): 2.366 0.153 0.137 0.526 2.823 -0.045 RESID 39 (I): 1.821 0.201 -1.689 0.221 0.200 0.772 RESID 40 (E): 4.797 0.309 -0.383 -2.406 1.890 0.529 RESID 41 (F): 7.683 -0.318 -3.215 0.553 0.040 0.409 RESID 42 (S): -2.502 0.696 -0.353 -2.731 1.082 1.182 RESID 43 (K): 4.291 0.355 -0.404 1.054 -0.409 0.755 RESID 44 (F): 2.922 0.026 -1.552 -0.347 -0.523 -0.194 RESID 45 (T): -1.375 0.111 0.181 -0.509 -0.317 0.179 RESID 46 (V): 1.046 0.137 -0.657 -0.053 1.034 0.457 RESID 47 (K): 2.087 0.322 0.381 -0.719 -0.672 0.018 RESID 48 (I): 0.596 0.562 -0.104 -0.898 1.291 0.768 RESID 49 (K): 0.445 -0.035 0.572 1.153 1.185 0.461 RESID 50 (N): -0.423 0.397 -0.111 -0.857 -0.166 0.028 RESID 51 (K): -0.053 0.028 0.803 -0.724 0.839 -0.681 RESID 52 (D): -1.628 -0.073 0.337 -2.220 -1.065 0.365 RESID 53 (K): -3.595 -0.031 -0.347 0.097 -0.436 -0.375 RESID 54 (S): 1.187 0.134 -1.167 0.053 0.229 0.285 RESID 55 (G): 0.797 ----- -0.121 -0.107 ----- 0.186 RESID 56 (N): 1.666 0.073 1.363 0.154 -0.813 0.384 RESID 57 (W): 1.061 -0.066 -0.398 0.218 0.197 0.277 RESID 58 (T): -0.662 0.012 -0.384 -0.571 -0.121 0.461 RESID 59 (D): -1.961 0.006 -0.100 1.952 -0.729 -0.104 RESID 60 (L): 0.641 0.187 0.189 1.160 -1.169 0.211 RESID 61 (G): -0.190 ----- -0.970 1.092 ----- -0.384 RESID 62 (D): 3.495 -0.101 -0.790 -0.204 -1.453 0.740 RESID 63 (L): 2.375 0.414 -0.201 -1.152 -0.497 0.650 RESID 64 (V): -0.890 0.195 0.170 -0.903 2.132 0.409 RESID 65 (V): 0.604 0.116 -0.949 -0.211 1.262 0.224 RESID 66 (R): -4.103 0.566 -0.060 0.172 1.677 -0.462 RESID 67 (K): -1.888 0.218 0.107 -0.530 0.304 0.784 RESID 68 (E): 4.082 0.530 -2.304 -1.979 1.579 0.327 RESID 69 (E): -0.267 -0.211 0.663 1.153 -0.508 0.108 RESID 70 (N): -1.573 0.007 0.623 -0.344 0.321 -0.200 RESID 71 (G): 1.811 ----- 1.202 0.198 ----- 1.159 RESID 72 (I): 1.241 0.225 -0.157 -0.504 1.734 -0.047 RESID 73 (D): 0.163 0.031 0.116 0.786 0.285 -0.136 RESID 74 (T): -3.941 0.452 -0.150 -0.685 0.202 -0.438 RESID 75 (G): 0.968 ----- -1.388 -0.179 ----- 0.481 RESID 76 (L): -1.360 0.325 -0.158 -1.675 1.214 0.116 RESID 77 (N): 2.420 0.515 -0.437 -0.361 -0.540 0.304 RESID 78 (A): 1.906 0.359 -1.039 -0.767 1.269 0.332 RESID 79 (G): 6.827 ----- 0.346 0.400 ----- 0.044 RESID 80 (G): 2.416 ----- 0.697 0.136 ----- 0.624 RESID 81 (H): 1.266 -0.078 0.721 -0.614 1.279 0.237 RESID 82 (S): 0.245 0.111 0.255 -1.107 -1.857 -0.381 RESID 83 (A): -0.134 -0.076 0.683 -0.653 0.935 -0.817 RESID 84 (T): 0.989 -0.141 -1.603 0.616 0.363 0.042 RESID 85 (F): 4.978 0.209 1.697 0.196 -1.769 1.008 RESID 86 (F): 0.711 0.317 0.264 1.456 0.279 -0.134 RESID 87 (S): 2.326 0.238 0.077 -0.246 0.457 0.207 RESID 88 (L): 1.051 0.017 -0.105 1.520 -0.711 0.122 RESID 89 (E): 1.729 0.145 -0.339 0.466 1.360 0.222 RESID 90 (E): -0.575 -0.013 0.364 -0.652 0.020 -0.363 RESID 91 (E): -2.128 -0.007 -0.101 0.576 -0.074 0.521 RESID 92 (V): 1.841 0.086 -0.804 -0.611 0.387 -0.116 RESID 93 (V): -0.977 -0.305 -1.018 0.371 0.291 0.023 RESID 94 (N): 0.506 -0.043 1.019 0.869 -0.265 -0.379 RESID 95 (N): -0.052 0.193 -1.208 0.321 1.083 0.724 RESID 96 (F): -0.941 -0.951 -2.036 -0.309 -0.140 -0.043 RESID 97 (V): -1.922 -0.279 -0.527 0.586 0.691 0.192 RESID 98 (K): -0.074 -0.238 -0.466 -0.141 -0.048 -0.240 RESID 99 (V): 1.251 -0.479 2.986 0.585 0.208 0.829 RESID 100 (M): -0.844 -0.243 -1.662 -1.130 -2.342 0.212 RESID 101 (T): -10.296 -0.002 0.261 -1.806 0.246 -0.742 RESID 102 (E): -5.000 -0.030 1.329 0.649 -0.251 -0.456 RESID 103 (G): 2.841 ----- -1.738 -1.771 ----- 0.268 RESID 104 (G): 0.733 ----- -0.107 -0.260 ----- 0.080 RESID 105 (S): 1.224 0.527 0.329 -1.027 1.900 0.712 RESID 106 (F): -5.160 -0.019 -3.357 0.016 -1.846 0.495 RESID 107 (K): -2.026 -0.442 -0.806 -0.438 0.431 -0.411 RESID 108 (T): 0.303 -0.204 -1.164 1.043 -1.772 -0.807 RESID 109 (S): -1.497 0.319 1.975 -1.569 -0.824 0.160 RESID 110 (L): 2.987 -0.153 0.336 -0.192 0.087 -0.797 RESID 111 (Y): 1.908 -0.420 -0.821 0.850 0.672 0.216 RESID 112 (Y): -3.482 0.001 0.340 -0.285 0.073 -0.322 RESID 113 (G): 0.794 ----- -2.820 1.646 ----- -0.691 RESID 114 (Y): -2.559 0.281 -0.620 -5.479 1.230 0.467 RESID 115 (K): 5.217 -0.457 0.692 3.150 -0.253 -2.322 RESID 116 (E): -0.442 0.329 1.553 -0.856 1.653 -0.797 RESID 117 (E): 3.332 ----- 2.175 2.488 0.326 0.047 RESID 118 (Q): -0.334 -0.302 0.236 0.769 -1.242 0.551 RESID 119 (S): -1.707 -0.277 -0.372 -1.484 1.333 0.280 RESID 120 (V): 0.642 -0.113 -1.998 1.055 1.034 -0.908 RESID 121 (I): -2.461 0.144 -0.311 -0.601 0.140 -1.165 RESID 122 (N): 1.077 -0.027 1.442 1.145 -0.757 0.881 RESID 123 (G): 1.073 ----- 0.379 0.252 ----- -0.050 RESID 124 (I): -4.667 0.217 0.389 -0.364 2.026 0.790 RESID 125 (Q): -1.694 0.315 0.481 -0.912 1.210 0.053 RESID 126 (N): 1.789 0.437 -0.486 -0.109 -0.192 -0.713 RESID 127 (K): -2.633 -0.032 0.136 -0.607 0.257 -0.354 RESID 128 (E): 5.657 -0.005 -1.213 -0.528 0.216 0.431 RESID 129 (I): 2.426 -0.085 -0.717 0.029 -2.855 0.679 RESID 130 (I): -1.651 0.080 0.999 -0.152 1.249 -0.458 RESID 131 (T): -1.335 0.565 -0.005 -1.803 0.774 0.833 RESID 132 (K): -0.825 -0.002 -0.061 -0.269 0.385 0.146 RESID 133 (I): -2.367 0.359 0.243 -0.242 -0.154 -0.140 RESID 134 (E): 0.256 0.057 -0.705 -0.041 1.114 0.637 RESID 135 (K): -3.313 0.336 -0.045 -1.135 0.861 0.031 RESID 136 (I): -2.065 -0.093 0.425 0.267 2.009 0.042 RESID 137 (D): 1.115 -0.078 -0.002 -0.051 -0.324 0.193 RESID 138 (G): -1.276 ----- -0.676 0.642 ----- 0.482 RESID 139 (T): -3.002 0.121 -1.085 -2.329 2.307 0.035 RESID 140 (E): -4.662 0.126 0.263 1.007 1.666 -0.258 RESID 141 (Y): 0.134 -0.467 -0.612 -0.060 -0.712 0.449 RESID 142 (I): 1.791 -0.253 0.838 -0.846 -4.324 0.121 RESID 143 (T): -1.488 0.951 0.903 -0.758 -0.023 0.265 RESID 144 (F): -2.300 -0.150 -1.043 1.041 -0.661 0.983 RESID 145 (S): -2.617 0.946 0.678 -1.066 1.761 0.149 RESID 146 (G): -0.931 ----- -0.835 0.138 ----- 1.143 RESID 147 (D): 8.678 0.277 -0.853 -1.056 2.304 1.962 RESID 148 (K): -0.970 -0.289 -1.037 -0.120 1.217 -0.008 RESID 149 (I): 1.657 -0.144 2.260 -0.132 -1.261 -0.045 RESID 150 (K): 7.933 -0.325 -1.668 0.922 -0.005 0.564 RESID 151 (N): -2.016 -0.097 -0.588 -0.476 -1.025 1.025 RESID 152 (S): -1.888 0.032 1.225 -0.215 1.887 0.109 RESID 153 (G): -0.550 ----- 0.577 -0.534 ----- 0.131 RESID 154 (D): -1.370 -0.339 -0.173 1.437 -0.525 0.497 RESID 155 (K): -0.914 -0.256 -0.400 1.254 0.125 -0.518 RESID 156 (V): -0.297 0.023 -0.378 -0.525 2.499 -0.284 RESID 157 (A): -2.859 -0.032 0.038 1.015 1.878 -0.625 RESID 158 (E): -4.156 0.086 -2.409 0.094 3.477 0.205 RESID 159 (Y): -1.469 0.361 0.353 1.126 0.701 0.852 RESID 160 (A): -2.022 0.218 1.148 0.179 0.791 -0.419 RESID 161 (I): -1.145 -0.113 -0.656 0.640 1.203 0.154 RESID 162 (S): 2.872 -0.397 -0.788 0.452 0.351 0.713 RESID 163 (L): 1.791 0.073 0.698 0.064 0.600 0.123 RESID 164 (E): 0.916 -0.098 0.284 -0.045 0.060 0.810 RESID 165 (E): -0.889 -0.305 0.907 1.994 0.336 -0.457 RESID 166 (L): -0.396 -0.317 -0.121 0.825 -0.558 -0.112 RESID 167 (K): -0.592 -0.052 0.282 -0.023 0.295 0.599 RESID 168 (K): 0.301 -0.062 -0.581 -0.363 0.559 -0.353 RESID 169 (N): -0.848 -0.249 -0.758 1.333 1.621 -0.765 RESID 170 (L): 0.447 -0.297 -2.989 -0.917 -1.364 0.431 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 149 Average Difference: -0.154 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 162 Average Difference: -0.039 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 149 Average Difference: 0.070 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 149 Average Difference: 0.027 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 135 Average Difference: -0.233 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 149 Average Difference: -0.119 +/- 0.541 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 124.011 -2.353 RESID 22 (I): HA 4.102 4.102 4.127 -0.025 RESID 22 (I): C 175.789 175.789 175.329 0.460 RESID 22 (I): CA 61.047 61.047 62.051 -1.004 RESID 22 (I): CB 38.686 38.686 38.491 0.195 RESID 22 (I): H 8.103 8.103 8.817 -0.714 RESID 23 (H): N 122.480 122.480 124.320 -1.840 RESID 23 (H): HA 3.938 3.938 4.779 -0.842 RESID 23 (H): C 174.955 174.955 173.990 0.965 RESID 23 (H): CA 57.516 57.516 54.770 2.745 RESID 23 (H): CB 30.708 30.708 31.621 -0.913 RESID 23 (H): H 8.341 8.341 8.138 0.203 RESID 24 (T): N 117.908 117.908 114.794 3.114 RESID 24 (T): HA 4.341 4.341 4.444 -0.103 RESID 24 (T): C 174.238 174.238 174.557 -0.319 RESID 24 (T): CA 61.563 61.563 61.557 0.006 RESID 24 (T): CB 70.142 70.142 67.871 2.271 RESID 24 (T): H 8.413 8.413 8.584 -0.171 RESID 25 (S): N 117.761 117.761 117.294 0.467 RESID 25 (S): HA 4.414 4.414 4.051 0.363 RESID 25 (S): C 174.211 174.211 173.337 0.874 RESID 25 (S): CA 58.373 58.373 59.386 -1.013 RESID 25 (S): CB 63.763 63.763 62.879 0.884 RESID 25 (S): H 8.363 8.363 8.956 -0.593 RESID 26 (Y): N 122.174 122.174 120.538 1.636 RESID 26 (Y): HA 4.515 4.515 4.633 -0.118 RESID 26 (Y): C 175.548 175.548 174.128 1.420 RESID 26 (Y): CA 58.225 58.225 57.499 0.726 RESID 26 (Y): CB 38.624 38.624 40.800 -2.176 RESID 26 (Y): H 8.183 8.183 8.066 0.117 RESID 27 (D): N 121.396 121.396 127.063 -5.667 RESID 27 (D): HA 4.524 4.524 4.483 0.041 RESID 27 (D): C 176.236 176.236 175.668 0.568 RESID 27 (D): CA 54.333 54.333 53.973 0.360 RESID 27 (D): CB 41.282 41.282 41.293 -0.011 RESID 27 (D): H 8.141 8.141 8.005 0.136 RESID 28 (E): N 121.436 121.436 122.562 -1.126 RESID 28 (E): HA 4.167 4.167 4.252 -0.085 RESID 28 (E): C 176.890 176.890 176.325 0.565 RESID 28 (E): CA 57.175 57.175 55.796 1.379 RESID 28 (E): CB 30.065 30.065 30.187 -0.122 RESID 28 (E): H 8.246 8.246 8.207 0.039 RESID 29 (Q): N 120.268 120.268 120.551 -0.283 RESID 29 (Q): HA 4.314 4.314 4.155 0.159 RESID 29 (Q): C 176.375 176.375 174.797 1.578 RESID 29 (Q): CA 56.269 56.269 56.879 -0.610 RESID 29 (Q): CB 29.196 29.196 28.864 0.332 RESID 29 (Q): H 8.338 8.338 8.522 -0.184 RESID 30 (S): N 116.345 116.345 119.869 -3.524 RESID 30 (S): HA 4.423 4.423 4.585 -0.162 RESID 30 (S): C 174.837 174.837 174.758 0.079 RESID 30 (S): CA 58.527 58.527 57.255 1.272 RESID 30 (S): CB 63.711 63.711 64.681 -0.970 RESID 30 (S): H 8.237 8.237 7.971 0.266 RESID 31 (S): N 117.653 117.653 117.229 0.424 RESID 31 (S): HA 4.428 4.428 4.240 0.188 RESID 31 (S): C 175.167 175.167 175.419 -0.252 RESID 31 (S): CA 58.667 58.667 59.535 -0.868 RESID 31 (S): CB 63.791 63.791 63.169 0.622 RESID 31 (S): H 8.316 8.316 8.593 -0.277 RESID 32 (G): N 110.668 110.668 109.475 1.193 RESID 32 (G): C 174.269 174.269 173.977 0.292 RESID 32 (G): CA 45.428 45.428 44.752 0.676 RESID 32 (G): H 8.376 8.376 7.932 0.444 RESID 33 (E): N 120.671 120.671 122.353 -1.682 RESID 33 (E): HA 4.266 4.266 4.376 -0.110 RESID 33 (E): C 176.648 176.648 175.812 0.836 RESID 33 (E): CA 56.632 56.632 56.000 0.632 RESID 33 (E): CB 30.338 30.338 30.568 -0.230 RESID 33 (E): H 8.237 8.237 8.512 -0.275 RESID 34 (S): N 116.984 116.984 116.567 0.417 RESID 34 (S): HA 4.381 4.381 4.334 0.047 RESID 34 (S): C 174.615 174.615 174.222 0.393 RESID 34 (S): CA 58.433 58.433 58.402 0.031 RESID 34 (S): CB 63.598 63.598 64.049 -0.451 RESID 34 (S): H 8.366 8.366 8.189 0.177 RESID 35 (K): N 123.586 123.586 120.726 2.860 RESID 35 (K): HA 4.321 4.321 4.220 0.101 RESID 35 (K): C 176.366 176.366 176.167 0.199 RESID 35 (K): CA 56.170 56.170 56.870 -0.700 RESID 35 (K): CB 32.986 32.986 32.196 0.790 RESID 35 (K): H 8.329 8.329 8.296 0.033 RESID 36 (V): N 121.344 121.344 118.956 2.388 RESID 36 (V): HA 4.015 4.015 4.343 -0.328 RESID 36 (V): C 175.747 175.747 175.089 0.658 RESID 36 (V): CA 62.238 62.238 60.055 2.183 RESID 36 (V): CB 32.774 32.774 31.700 1.075 RESID 36 (V): H 8.030 8.030 8.126 -0.096 RESID 37 (K): N 126.769 126.769 120.755 6.014 RESID 37 (K): HA 4.281 4.281 4.170 0.111 RESID 37 (K): C 175.867 175.867 176.179 -0.312 RESID 37 (K): CA 56.033 56.033 56.138 -0.105 RESID 37 (K): CB 33.117 33.117 32.978 0.139 RESID 37 (K): H 8.378 8.378 7.755 0.623 RESID 38 (K): N 124.778 124.778 120.803 3.975 RESID 38 (K): HA 4.317 4.317 4.205 0.112 RESID 38 (K): C 176.011 176.011 176.910 -0.899 RESID 38 (K): CA 56.002 56.002 56.000 0.002 RESID 38 (K): CB 33.440 33.440 32.336 1.104 RESID 38 (K): H 8.401 8.401 8.335 0.066 RESID 39 (I): N 123.440 123.440 122.845 0.595 RESID 39 (I): HA 4.209 4.209 3.996 0.213 RESID 39 (I): C 176.063 176.063 177.210 -1.147 RESID 39 (I): CA 60.170 60.170 59.528 0.642 RESID 39 (I): CB 37.911 37.911 38.225 -0.314 RESID 39 (I): H 8.314 8.314 8.391 -0.077 RESID 40 (E): N 126.731 126.731 122.493 4.238 RESID 40 (E): HA 4.370 4.370 4.151 0.219 RESID 40 (E): C 176.397 176.397 176.956 -0.559 RESID 40 (E): CA 56.399 56.399 58.694 -2.295 RESID 40 (E): CB 31.460 31.460 29.377 2.083 RESID 40 (E): H 9.424 9.424 8.527 0.897 RESID 41 (F): N 119.386 119.386 116.583 2.803 RESID 41 (F): HA 4.724 4.724 4.693 0.031 RESID 41 (F): C 173.027 173.027 175.973 -2.946 RESID 41 (F): CA 57.370 57.370 58.201 -0.831 RESID 41 (F): CB 39.458 39.458 39.264 0.194 RESID 41 (F): H 8.032 8.032 7.770 0.262 RESID 42 (S): N 114.993 114.993 114.193 0.800 RESID 42 (S): HA 4.608 4.608 4.751 -0.143 RESID 42 (S): C 174.066 174.066 173.450 0.616 RESID 42 (S): CA 58.585 58.585 59.830 -1.244 RESID 42 (S): CB 64.154 64.154 65.749 -1.595 RESID 42 (S): H 8.968 8.968 8.265 0.703 RESID 43 (K): N 121.540 121.540 119.347 2.193 RESID 43 (K): HA 5.561 5.561 5.136 0.425 RESID 43 (K): C 174.981 174.981 174.298 0.683 RESID 43 (K): CA 55.952 55.952 55.070 0.882 RESID 43 (K): CB 34.829 34.829 36.394 -1.565 RESID 43 (K): H 8.154 8.154 7.910 0.244 RESID 44 (F): N 120.529 120.529 115.585 4.944 RESID 44 (F): HA 5.003 5.003 5.032 -0.029 RESID 44 (F): C 171.621 171.621 173.367 -1.746 RESID 44 (F): CA 56.626 56.626 56.188 0.438 RESID 44 (F): CB 41.101 41.101 41.258 -0.157 RESID 44 (F): H 8.627 8.627 7.987 0.640 RESID 45 (T): N 115.105 115.105 116.591 -1.486 RESID 45 (T): HA 5.436 5.436 5.285 0.151 RESID 45 (T): C 173.915 173.915 174.041 -0.126 RESID 45 (T): CA 60.837 60.837 61.556 -0.719 RESID 45 (T): CB 71.049 71.049 71.026 0.023 RESID 45 (T): H 8.543 8.543 8.332 0.211 RESID 46 (V): N 119.111 119.111 118.955 0.156 RESID 46 (V): HA 4.863 4.863 4.724 0.139 RESID 46 (V): C 174.146 174.146 174.954 -0.808 RESID 46 (V): CA 58.535 58.535 58.817 -0.282 RESID 46 (V): CB 35.375 35.375 34.352 1.023 RESID 46 (V): H 9.026 9.026 8.594 0.432 RESID 47 (K): N 122.674 122.674 121.658 1.016 RESID 47 (K): HA 4.841 4.841 4.322 0.519 RESID 47 (K): C 176.640 176.640 176.156 0.484 RESID 47 (K): CA 56.289 56.289 57.493 -1.204 RESID 47 (K): CB 32.381 32.381 32.923 -0.542 RESID 47 (K): H 8.704 8.704 8.413 0.291 RESID 48 (I): N 120.567 120.567 121.539 -0.972 RESID 48 (I): HA 5.294 5.294 4.950 0.344 RESID 48 (I): C 173.674 173.674 173.904 -0.230 RESID 48 (I): CA 59.008 59.008 59.947 -0.939 RESID 48 (I): CB 43.394 43.394 42.174 1.220 RESID 48 (I): H 8.766 8.766 7.833 0.933 RESID 49 (K): N 127.284 127.284 126.836 0.448 RESID 49 (K): HA 5.196 5.196 5.227 -0.031 RESID 49 (K): C 175.526 175.526 174.935 0.591 RESID 49 (K): CA 55.400 55.400 54.276 1.124 RESID 49 (K): CB 37.556 37.556 36.510 1.046 RESID 49 (K): H 9.294 9.294 8.775 0.519 RESID 50 (N): N 117.843 117.843 118.820 -0.977 RESID 50 (N): HA 5.855 5.855 5.582 0.274 RESID 50 (N): C 173.939 173.939 174.367 -0.428 RESID 50 (N): CA 51.276 51.276 51.958 -0.682 RESID 50 (N): CB 42.636 42.636 42.614 0.022 RESID 50 (N): H 9.292 9.292 9.325 -0.033 RESID 51 (K): N 120.763 120.763 121.420 -0.657 RESID 51 (K): HA 4.360 4.360 4.180 0.180 RESID 51 (K): C 176.971 176.971 176.283 0.688 RESID 51 (K): CA 55.522 55.522 56.448 -0.926 RESID 51 (K): CB 33.837 33.837 32.668 1.169 RESID 51 (K): H 7.272 7.272 8.256 -0.984 RESID 52 (D): N 124.813 124.813 126.803 -1.990 RESID 52 (D): HA 4.494 4.494 4.577 -0.083 RESID 52 (D): C 178.348 178.348 177.894 0.454 RESID 52 (D): CA 52.399 52.399 53.981 -1.582 RESID 52 (D): CB 41.332 41.332 42.408 -1.076 RESID 52 (D): H 8.619 8.619 8.567 0.052 RESID 53 (K): N 117.379 117.379 117.942 -0.563 RESID 53 (K): HA 4.006 4.006 4.040 -0.034 RESID 53 (K): C 177.515 177.515 176.400 1.115 RESID 53 (K): CA 58.901 58.901 58.626 0.275 RESID 53 (K): CB 31.852 31.852 32.519 -0.667 RESID 53 (K): H 8.288 8.288 8.440 -0.152 RESID 54 (S): N 115.138 115.138 111.659 3.479 RESID 54 (S): HA 4.451 4.451 4.588 -0.137 RESID 54 (S): C 173.965 173.965 174.579 -0.614 RESID 54 (S): CA 58.442 58.442 57.882 0.560 RESID 54 (S): CB 63.953 63.953 63.467 0.486 RESID 54 (S): H 8.060 8.060 7.597 0.463 RESID 55 (G): N 108.958 108.958 108.848 0.110 RESID 55 (G): C 173.128 173.128 172.713 0.415 RESID 55 (G): CA 45.019 45.019 45.149 -0.130 RESID 55 (G): H 7.965 7.965 7.947 0.018 RESID 56 (N): N 119.113 119.113 115.513 3.600 RESID 56 (N): HA 4.671 4.671 4.596 0.075 RESID 56 (N): C 175.110 175.110 174.331 0.779 RESID 56 (N): CA 51.917 51.917 51.236 0.681 RESID 56 (N): CB 39.826 39.826 39.554 0.272 RESID 56 (N): H 8.140 8.140 7.716 0.424 RESID 57 (W): N 123.338 123.338 122.346 0.992 RESID 57 (W): HA 4.710 4.710 4.906 -0.196 RESID 57 (W): C 176.939 176.939 176.772 0.167 RESID 57 (W): CA 57.354 57.354 57.022 0.333 RESID 57 (W): CB 30.127 30.127 30.099 0.028 RESID 57 (W): H 8.585 8.585 8.321 0.264 RESID 58 (T): N 119.326 119.326 120.042 -0.716 RESID 58 (T): HA 4.672 4.672 4.736 -0.064 RESID 58 (T): C 172.866 172.866 173.630 -0.764 RESID 58 (T): CA 60.382 60.382 60.263 0.119 RESID 58 (T): CB 71.617 71.617 71.140 0.477 RESID 58 (T): H 9.531 9.531 9.128 0.403 RESID 59 (D): N 124.683 124.683 126.428 -1.745 RESID 59 (D): HA 4.471 4.471 4.437 0.034 RESID 59 (D): C 175.085 175.085 174.868 0.217 RESID 59 (D): CA 57.143 57.143 55.241 1.902 RESID 59 (D): CB 40.513 40.513 41.040 -0.527 RESID 59 (D): H 8.569 8.569 8.751 -0.182 RESID 60 (L): N 125.831 125.831 125.149 0.682 RESID 60 (L): HA 4.624 4.624 4.398 0.226 RESID 60 (L): C 175.696 175.696 175.817 -0.121 RESID 60 (L): CA 55.849 55.849 54.518 1.331 RESID 60 (L): CB 43.167 43.167 44.421 -1.254 RESID 60 (L): H 8.686 8.686 8.328 0.358 RESID 61 (G): N 103.452 103.452 105.094 -1.642 RESID 61 (G): C 171.024 171.024 172.122 -1.098 RESID 61 (G): CA 46.548 46.548 45.475 1.073 RESID 61 (G): H 7.371 7.371 7.704 -0.333 RESID 62 (D): N 123.647 123.647 120.515 3.132 RESID 62 (D): HA 5.339 5.339 5.280 0.059 RESID 62 (D): C 173.343 173.343 173.835 -0.492 RESID 62 (D): CA 53.103 53.103 53.826 -0.723 RESID 62 (D): CB 44.155 44.155 45.548 -1.393 RESID 62 (D): H 8.531 8.531 7.548 0.983 RESID 63 (L): N 125.040 125.040 124.044 0.996 RESID 63 (L): HA 5.013 5.013 4.746 0.267 RESID 63 (L): C 174.579 174.579 175.320 -0.741 RESID 63 (L): CA 52.944 52.944 53.675 -0.731 RESID 63 (L): CB 44.403 44.403 44.490 -0.087 RESID 63 (L): H 9.674 9.674 8.939 0.735 RESID 64 (V): N 128.001 128.001 128.936 -0.935 RESID 64 (V): HA 4.429 4.429 4.149 0.280 RESID 64 (V): C 175.506 175.506 175.330 0.176 RESID 64 (V): CA 60.930 60.930 62.082 -1.152 RESID 64 (V): CB 32.657 32.657 30.368 2.289 RESID 64 (V): H 9.380 9.380 9.145 0.235 RESID 65 (V): N 130.035 130.035 129.217 0.818 RESID 65 (V): HA 3.971 3.971 3.746 0.225 RESID 65 (V): C 173.633 173.633 174.783 -1.150 RESID 65 (V): CA 61.631 61.631 60.929 0.702 RESID 65 (V): CB 31.282 31.282 29.113 2.170 RESID 65 (V): H 8.912 8.912 8.426 0.486 RESID 66 (R): N 124.079 124.079 127.643 -3.564 RESID 66 (R): HA 5.049 5.049 4.255 0.794 RESID 66 (R): C 174.282 174.282 175.443 -1.161 RESID 66 (R): CA 54.517 54.517 55.838 -1.321 RESID 66 (R): CB 34.148 34.148 30.831 3.317 RESID 66 (R): H 8.679 8.679 7.742 0.937 RESID 67 (K): N 125.614 125.614 125.773 -0.159 RESID 67 (K): HA 4.449 4.449 4.140 0.309 RESID 67 (K): C 175.724 175.724 175.981 -0.257 RESID 67 (K): CA 55.211 55.211 56.624 -1.413 RESID 67 (K): CB 31.952 31.952 33.038 -1.086 RESID 67 (K): H 8.728 8.728 7.920 0.808 RESID 68 (E): N 129.498 129.498 123.830 5.668 RESID 68 (E): HA 4.644 4.644 4.560 0.084 RESID 68 (E): C 175.458 175.458 177.397 -1.939 RESID 68 (E): CA 54.342 54.342 54.224 0.118 RESID 68 (E): CB 31.929 31.929 31.569 0.360 RESID 68 (E): H 8.108 8.108 8.199 -0.091 RESID 69 (E): N 120.256 120.256 120.102 0.154 RESID 69 (E): HA 3.861 3.861 4.134 -0.273 RESID 69 (E): C 177.059 177.059 176.448 0.611 RESID 69 (E): CA 59.739 59.739 58.959 0.780 RESID 69 (E): CB 29.169 29.169 29.602 -0.433 RESID 69 (E): H 8.739 8.739 8.713 0.026 RESID 70 (N): N 113.475 113.475 116.328 -2.853 RESID 70 (N): HA 4.857 4.857 4.755 0.102 RESID 70 (N): C 174.568 174.568 174.625 -0.057 RESID 70 (N): CA 51.934 51.934 53.137 -1.203 RESID 70 (N): CB 39.441 39.441 38.803 0.638 RESID 70 (N): H 7.939 7.939 8.368 -0.429 RESID 71 (G): N 109.686 109.686 106.580 3.106 RESID 71 (G): C 173.129 173.129 172.129 1.000 RESID 71 (G): CA 44.846 44.846 44.238 0.608 RESID 71 (G): H 8.828 8.828 7.317 1.511 RESID 72 (I): N 121.127 121.127 120.767 0.360 RESID 72 (I): HA 4.843 4.843 4.039 0.804 RESID 72 (I): C 173.362 173.362 174.114 -0.752 RESID 72 (I): CA 59.636 59.636 61.291 -1.655 RESID 72 (I): CB 43.589 43.589 39.029 4.561 RESID 72 (I): H 8.128 8.128 8.328 -0.200 RESID 73 (D): N 126.315 126.315 126.695 -0.380 RESID 73 (D): HA 5.167 5.167 4.880 0.287 RESID 73 (D): C 174.750 174.750 175.657 -0.907 RESID 73 (D): CA 53.162 53.162 52.459 0.703 RESID 73 (D): CB 44.978 44.978 42.761 2.217 RESID 73 (D): H 8.772 8.772 8.829 -0.057 RESID 74 (T): N 113.015 113.015 116.150 -3.135 RESID 74 (T): HA 5.572 5.572 4.845 0.727 RESID 74 (T): C 173.614 173.614 174.319 -0.705 RESID 74 (T): CA 58.733 58.733 59.963 -1.230 RESID 74 (T): CB 71.012 71.012 69.585 1.427 RESID 74 (T): H 8.347 8.347 8.342 0.005 RESID 75 (G): N 112.492 112.492 109.173 3.319 RESID 75 (G): C 170.952 170.952 172.052 -1.100 RESID 75 (G): CA 44.249 44.249 44.660 -0.411 RESID 75 (G): H 9.259 9.259 8.383 0.876 RESID 76 (L): N 125.155 125.155 124.970 0.185 RESID 76 (L): HA 4.938 4.938 4.751 0.187 RESID 76 (L): C 174.874 174.874 174.946 -0.072 RESID 76 (L): CA 53.275 53.275 54.327 -1.052 RESID 76 (L): CB 44.888 44.888 43.258 1.630 RESID 76 (L): H 8.686 8.686 8.721 -0.035 RESID 77 (N): N 125.999 125.999 125.656 0.343 RESID 77 (N): HA 5.566 5.566 4.905 0.661 RESID 77 (N): C 174.084 174.084 174.054 0.030 RESID 77 (N): CA 51.687 51.687 52.882 -1.195 RESID 77 (N): CB 39.168 39.168 39.136 0.032 RESID 77 (N): H 9.044 9.044 8.766 0.278 RESID 78 (A): N 127.701 127.701 125.398 2.303 RESID 78 (A): HA 4.802 4.802 4.579 0.223 RESID 78 (A): C 177.648 177.648 178.002 -0.354 RESID 78 (A): CA 51.309 51.309 51.871 -0.562 RESID 78 (A): CB 20.880 20.880 19.244 1.636 RESID 78 (A): H 8.848 8.848 7.945 0.903 RESID 79 (G): N 114.006 114.006 107.364 6.642 RESID 79 (G): C 175.290 175.290 175.436 -0.146 RESID 79 (G): CA 47.274 47.274 45.214 2.060 RESID 79 (G): H 9.187 9.187 7.759 1.428 RESID 80 (G): N 109.673 109.673 107.630 2.043 RESID 80 (G): C 173.590 173.590 173.861 -0.271 RESID 80 (G): CA 45.304 45.304 45.064 0.240 RESID 80 (G): H 8.809 8.809 8.684 0.125 RESID 81 (H): N 121.025 121.025 119.708 1.317 RESID 81 (H): HA 4.713 4.713 4.807 -0.094 RESID 81 (H): C 173.845 173.845 174.105 -0.260 RESID 81 (H): CA 55.512 55.512 54.152 1.360 RESID 81 (H): CB 33.293 33.293 30.027 3.266 RESID 81 (H): H 7.960 7.960 8.293 -0.333 RESID 82 (S): N 121.145 121.145 117.200 3.945 RESID 82 (S): HA 5.548 5.548 5.347 0.201 RESID 82 (S): C 173.236 173.236 173.685 -0.449 RESID 82 (S): CA 56.764 56.764 57.268 -0.504 RESID 82 (S): CB 64.349 64.349 64.958 -0.609 RESID 82 (S): H 8.219 8.219 8.163 0.056 RESID 83 (A): N 126.866 126.866 126.022 0.844 RESID 83 (A): HA 4.502 4.502 4.514 -0.012 RESID 83 (A): C 176.119 176.119 175.699 0.420 RESID 83 (A): CA 51.292 51.292 51.917 -0.625 RESID 83 (A): CB 22.519 22.519 21.062 1.457 RESID 83 (A): H 8.027 8.027 8.702 -0.675 RESID 84 (T): N 117.798 117.798 116.277 1.521 RESID 84 (T): HA 4.202 4.202 4.311 -0.109 RESID 84 (T): C 172.498 172.498 173.809 -1.311 RESID 84 (T): CA 64.824 64.824 64.112 0.712 RESID 84 (T): CB 68.822 68.822 68.445 0.377 RESID 84 (T): H 8.273 8.273 8.269 0.004 RESID 85 (F): N 131.757 131.757 125.877 5.880 RESID 85 (F): HA 4.807 4.807 4.494 0.313 RESID 85 (F): C 176.135 176.135 173.784 2.351 RESID 85 (F): CA 60.023 60.023 59.131 0.892 RESID 85 (F): CB 40.199 40.199 42.224 -2.025 RESID 85 (F): H 9.697 9.697 8.544 1.153 RESID 86 (F): N 111.641 111.641 111.815 -0.174 RESID 86 (F): HA 5.132 5.132 4.779 0.353 RESID 86 (F): C 172.878 172.878 172.769 0.109 RESID 86 (F): CA 57.755 57.755 56.258 1.497 RESID 86 (F): CB 41.420 41.420 41.109 0.311 RESID 86 (F): H 7.519 7.519 7.789 -0.270 RESID 87 (S): N 115.945 115.945 116.643 -0.698 RESID 87 (S): HA 5.531 5.531 5.254 0.277 RESID 87 (S): C 172.950 172.950 173.916 -0.966 RESID 87 (S): CA 57.232 57.232 57.287 -0.055 RESID 87 (S): CB 66.926 66.926 65.057 1.869 RESID 87 (S): H 9.398 9.398 9.211 0.187 RESID 88 (L): N 118.674 118.674 122.874 -4.200 RESID 88 (L): HA 5.056 5.056 4.841 0.215 RESID 88 (L): C 175.519 175.519 176.658 -1.139 RESID 88 (L): CA 54.930 54.930 53.257 1.673 RESID 88 (L): CB 44.255 44.255 42.794 1.461 RESID 88 (L): H 9.123 9.123 8.145 0.978 RESID 89 (E): N 121.094 121.094 118.695 2.399 RESID 89 (E): HA 4.434 4.434 4.430 0.004 RESID 89 (E): C 177.285 177.285 177.896 -0.611 RESID 89 (E): CA 56.055 56.055 55.550 0.505 RESID 89 (E): CB 31.781 31.781 30.294 1.487 RESID 89 (E): H 8.915 8.915 8.700 0.215 RESID 90 (E): N 121.440 121.440 123.077 -1.637 RESID 90 (E): HA 3.971 3.971 3.913 0.058 RESID 90 (E): C 178.731 178.731 178.056 0.675 RESID 90 (E): CA 59.171 59.171 59.826 -0.655 RESID 90 (E): CB 29.604 29.604 29.627 -0.023 RESID 90 (E): H 8.447 8.447 9.001 -0.554 RESID 91 (E): N 115.741 115.741 116.964 -1.223 RESID 91 (E): HA 4.169 4.169 4.190 -0.021 RESID 91 (E): C 176.817 176.817 177.522 -0.705 RESID 91 (E): CA 58.878 58.878 58.430 0.448 RESID 91 (E): CB 29.299 29.299 28.919 0.380 RESID 91 (E): H 9.053 9.053 8.664 0.390 RESID 92 (V): N 117.758 117.758 117.489 0.269 RESID 92 (V): HA 4.324 4.324 4.183 0.141 RESID 92 (V): C 175.784 175.784 176.518 -0.734 RESID 92 (V): CA 61.604 61.604 62.051 -0.447 RESID 92 (V): CB 33.306 33.306 32.259 1.047 RESID 92 (V): H 7.785 7.785 7.651 0.134 RESID 93 (V): N 121.965 121.965 121.761 0.204 RESID 93 (V): HA 3.305 3.305 3.509 -0.204 RESID 93 (V): C 176.584 176.584 177.743 -1.159 RESID 93 (V): CA 67.814 67.814 67.058 0.756 RESID 93 (V): CB 31.254 31.254 30.925 0.329 RESID 93 (V): H 7.630 7.630 7.520 0.110 RESID 94 (N): N 116.840 116.840 115.611 1.229 RESID 94 (N): HA 4.395 4.395 4.473 -0.078 RESID 94 (N): C 178.056 178.056 176.909 1.147 RESID 94 (N): CA 56.808 56.808 55.759 1.049 RESID 94 (N): CB 37.422 37.422 37.856 -0.434 RESID 94 (N): H 8.662 8.662 8.905 -0.243 RESID 95 (N): N 119.903 119.903 119.185 0.718 RESID 95 (N): HA 4.573 4.573 4.580 -0.007 RESID 95 (N): C 176.018 176.018 176.985 -0.967 RESID 95 (N): CA 56.115 56.115 55.099 1.016 RESID 95 (N): CB 39.008 39.008 38.557 0.451 RESID 95 (N): H 8.364 8.364 7.831 0.533 RESID 96 (F): N 120.574 120.574 121.942 -1.368 RESID 96 (F): HA 3.436 3.436 4.472 -1.036 RESID 96 (F): C 175.391 175.391 177.406 -2.015 RESID 96 (F): CA 61.168 61.168 61.667 -0.499 RESID 96 (F): CB 39.263 39.263 39.149 0.114 RESID 96 (F): H 8.781 8.781 8.806 -0.025 RESID 97 (V): N 116.641 116.641 118.390 -1.749 RESID 97 (V): HA 3.078 3.078 3.371 -0.293 RESID 97 (V): C 177.328 177.328 177.801 -0.473 RESID 97 (V): CA 66.882 66.882 66.400 0.482 RESID 97 (V): CB 31.674 31.674 31.095 0.579 RESID 97 (V): H 8.112 8.112 7.709 0.403 RESID 98 (K): N 118.744 118.744 118.288 0.456 RESID 98 (K): HA 3.829 3.829 4.054 -0.225 RESID 98 (K): C 178.458 178.458 179.039 -0.581 RESID 98 (K): CA 59.464 59.464 59.466 -0.002 RESID 98 (K): CB 32.862 32.862 32.878 -0.016 RESID 98 (K): H 7.205 7.205 7.349 -0.144 RESID 99 (V): N 117.524 117.524 115.495 2.029 RESID 99 (V): HA 3.542 3.542 4.153 -0.611 RESID 99 (V): C 179.869 179.869 177.273 2.596 RESID 99 (V): CA 65.258 65.258 64.601 0.657 RESID 99 (V): CB 30.946 30.946 30.777 0.169 RESID 99 (V): H 8.801 8.801 8.288 0.513 RESID 100 (M): N 118.084 118.084 118.952 -0.868 RESID 100 (M): HA 4.363 4.363 4.554 -0.191 RESID 100 (M): C 173.419 173.419 175.324 -1.905 RESID 100 (M): CA 54.871 54.871 56.843 -1.972 RESID 100 (M): CB 30.403 30.403 32.760 -2.357 RESID 100 (M): H 7.936 7.936 7.785 0.151 RESID 101 (T): N 98.633 98.633 108.826 -10.193 RESID 101 (T): HA 4.481 4.481 4.475 0.006 RESID 101 (T): C 175.633 175.633 175.198 0.435 RESID 101 (T): CA 61.276 61.276 62.980 -1.704 RESID 101 (T): CB 71.116 71.116 70.789 0.327 RESID 101 (T): H 6.872 6.872 7.621 -0.749 RESID 102 (E): N 116.446 116.446 121.265 -4.819 RESID 102 (E): HA 4.511 4.511 4.551 -0.040 RESID 102 (E): C 177.524 177.524 176.233 1.291 RESID 102 (E): CA 56.440 56.440 55.698 0.742 RESID 102 (E): CB 32.670 32.670 32.859 -0.189 RESID 102 (E): H 8.012 8.012 8.253 -0.241 RESID 103 (G): N 110.008 110.008 107.673 2.335 RESID 103 (G): C 172.048 172.048 174.161 -2.113 RESID 103 (G): CA 43.366 43.366 44.995 -1.629 RESID 103 (G): H 7.662 7.662 7.503 0.159 RESID 104 (G): N 108.338 108.338 109.447 -1.109 RESID 104 (G): C 171.098 171.098 171.469 -0.371 RESID 104 (G): CA 44.777 44.777 45.294 -0.517 RESID 104 (G): H 7.945 7.945 8.081 -0.136 RESID 105 (S): N 115.693 115.693 114.711 0.982 RESID 105 (S): HA 5.830 5.830 5.344 0.486 RESID 105 (S): C 173.498 173.498 173.163 0.335 RESID 105 (S): CA 56.368 56.368 56.605 -0.237 RESID 105 (S): CB 66.417 66.417 66.767 -0.350 RESID 105 (S): H 8.380 8.380 8.026 0.354 RESID 106 (F): N 118.465 118.465 119.450 -0.985 RESID 106 (F): HA 4.910 4.910 5.029 -0.119 RESID 106 (F): C 171.435 171.435 173.392 -1.957 RESID 106 (F): CA 55.978 55.978 56.119 -0.141 RESID 106 (F): CB 41.362 41.362 40.346 1.016 RESID 106 (F): H 8.668 8.668 8.783 -0.115 RESID 107 (K): N 120.523 120.523 119.942 0.581 RESID 107 (K): HA 4.305 4.305 5.379 -1.074 RESID 107 (K): C 176.182 176.182 176.736 -0.554 RESID 107 (K): CA 55.728 55.728 54.995 0.733 RESID 107 (K): CB 33.773 33.773 35.544 -1.771 RESID 107 (K): H 8.170 8.170 8.736 -0.566 RESID 108 (T): N 114.065 114.065 113.158 0.907 RESID 108 (T): HA 4.488 4.488 4.775 -0.287 RESID 108 (T): C 173.924 173.924 175.091 -1.167 RESID 108 (T): CA 60.806 60.806 60.138 0.668 RESID 108 (T): CB 70.606 70.606 71.937 -1.331 RESID 108 (T): H 7.717 7.717 8.708 -0.991 RESID 109 (S): N 117.669 117.669 120.512 -2.843 RESID 109 (S): HA 4.538 4.538 4.189 0.349 RESID 109 (S): C 176.265 176.265 174.295 1.970 RESID 109 (S): CA 59.684 59.684 61.504 -1.820 RESID 109 (S): CB 62.627 62.627 63.378 -0.751 RESID 109 (S): H 9.025 9.025 8.981 0.044 RESID 110 (L): N 122.502 122.502 116.798 5.704 RESID 110 (L): HA 4.663 4.663 4.978 -0.315 RESID 110 (L): C 174.426 174.426 174.615 -0.189 RESID 110 (L): CA 54.712 54.712 53.964 0.748 RESID 110 (L): CB 46.991 46.991 46.960 0.031 RESID 110 (L): H 7.206 7.206 8.205 -0.999 RESID 111 (Y): N 122.846 122.846 120.712 2.134 RESID 111 (Y): HA 4.512 4.512 4.983 -0.471 RESID 111 (Y): C 173.016 173.016 173.893 -0.877 RESID 111 (Y): CA 58.230 58.230 57.290 0.940 RESID 111 (Y): CB 41.621 41.621 41.346 0.275 RESID 111 (Y): H 8.464 8.464 8.400 0.064 RESID 112 (Y): N 124.215 124.215 127.368 -3.153 RESID 112 (Y): HA 4.479 4.479 4.882 -0.403 RESID 112 (Y): C 176.308 176.308 176.933 -0.625 RESID 112 (Y): CA 58.645 58.645 58.897 -0.252 RESID 112 (Y): CB 40.248 40.248 39.915 0.333 RESID 112 (Y): H 7.800 7.800 8.149 -0.349 RESID 113 (G): N 105.222 105.222 105.908 -0.686 RESID 113 (G): C 171.965 171.965 173.497 -1.532 RESID 113 (G): CA 45.855 45.855 44.443 1.412 RESID 113 (G): H 6.798 6.798 7.524 -0.726 RESID 114 (Y): N 121.683 121.683 122.028 -0.345 RESID 114 (Y): HA 4.847 4.847 4.465 0.382 RESID 114 (Y): C 175.281 175.281 176.854 -1.573 RESID 114 (Y): CA 55.035 55.035 59.340 -4.305 RESID 114 (Y): CB 40.789 40.789 39.887 0.902 RESID 114 (Y): H 8.778 8.778 8.457 0.321 RESID 115 (K): N 119.987 119.987 120.823 -0.836 RESID 115 (K): HA 3.708 3.708 3.875 -0.167 RESID 115 (K): C 175.405 175.405 177.764 -2.359 RESID 115 (K): CA 58.829 58.829 58.106 0.723 RESID 115 (K): CB 33.096 33.096 32.160 0.936 RESID 115 (K): H 5.401 5.401 7.877 -2.476 RESID 116 (E): N 117.051 117.051 118.841 -1.790 RESID 116 (E): HA 4.346 4.346 4.250 0.096 RESID 116 (E): C 176.393 176.393 175.632 0.761 RESID 116 (E): CA 56.627 56.627 56.557 0.070 RESID 116 (E): CB 29.883 29.883 28.416 1.466 RESID 116 (E): H 7.583 7.583 7.893 -0.310 RESID 117 (E): N 120.060 120.060 120.001 0.059 RESID 117 (E): C 178.366 178.366 176.499 1.867 RESID 117 (E): CA 57.015 57.015 55.314 1.701 RESID 117 (E): CB 32.376 32.376 31.879 0.497 RESID 117 (E): H 8.047 8.047 7.981 0.066 RESID 118 (Q): N 121.938 121.938 122.489 -0.551 RESID 118 (Q): HA 3.957 3.957 4.359 -0.402 RESID 118 (Q): C 177.462 177.462 177.216 0.246 RESID 118 (Q): CA 59.145 59.145 58.087 1.058 RESID 118 (Q): CB 28.005 28.005 29.121 -1.116 RESID 118 (Q): H 8.911 8.911 8.963 -0.052 RESID 119 (S): N 113.126 113.126 115.310 -2.184 RESID 119 (S): HA 4.057 4.057 4.415 -0.358 RESID 119 (S): C 175.998 175.998 176.438 -0.440 RESID 119 (S): CA 59.581 59.581 60.829 -1.248 RESID 119 (S): CB 64.139 64.139 63.797 0.342 RESID 119 (S): H 8.433 8.433 7.899 0.534 RESID 120 (V): N 123.203 123.203 123.273 -0.070 RESID 120 (V): HA 4.023 4.023 4.084 -0.061 RESID 120 (V): C 175.262 175.262 177.643 -2.381 RESID 120 (V): CA 65.339 65.339 64.980 0.359 RESID 120 (V): CB 32.011 32.011 31.312 0.699 RESID 120 (V): H 7.206 7.206 8.211 -1.005 RESID 121 (I): N 117.668 117.668 120.025 -2.357 RESID 121 (I): HA 4.016 4.016 3.867 0.149 RESID 121 (I): C 177.206 177.206 176.963 0.243 RESID 121 (I): CA 63.076 63.076 63.651 -0.575 RESID 121 (I): CB 37.180 37.180 38.276 -1.096 RESID 121 (I): H 7.088 7.088 8.114 -1.026 RESID 122 (N): N 114.907 114.907 114.241 0.666 RESID 122 (N): HA 4.958 4.958 5.015 -0.057 RESID 122 (N): C 176.159 176.159 175.192 0.967 RESID 122 (N): CA 54.155 54.155 53.507 0.648 RESID 122 (N): CB 41.071 41.071 41.795 -0.724 RESID 122 (N): H 8.628 8.628 8.401 0.227 RESID 123 (G): N 110.203 110.203 108.485 1.718 RESID 123 (G): C 173.332 173.332 172.848 0.484 RESID 123 (G): CA 44.598 44.598 44.458 0.140 RESID 123 (G): H 8.201 8.201 8.149 0.052 RESID 124 (I): N 117.657 117.657 121.948 -4.291 RESID 124 (I): HA 4.391 4.391 4.251 0.140 RESID 124 (I): C 175.895 175.895 175.399 0.496 RESID 124 (I): CA 59.987 59.987 60.435 -0.448 RESID 124 (I): CB 41.246 41.246 39.799 1.447 RESID 124 (I): H 8.697 8.697 8.266 0.431 RESID 125 (Q): N 125.464 125.464 126.467 -1.003 RESID 125 (Q): HA 4.716 4.716 4.542 0.174 RESID 125 (Q): C 176.524 176.524 176.140 0.384 RESID 125 (Q): CA 55.350 55.350 55.883 -0.533 RESID 125 (Q): CB 30.532 30.532 29.633 0.899 RESID 125 (Q): H 8.692 8.692 8.633 0.059 RESID 126 (N): N 116.781 116.781 116.177 0.604 RESID 126 (N): HA 4.782 4.782 4.389 0.393 RESID 126 (N): C 174.174 174.174 174.787 -0.613 RESID 126 (N): CA 54.159 54.159 54.477 -0.318 RESID 126 (N): CB 37.012 37.012 37.358 -0.346 RESID 126 (N): H 7.926 7.926 8.677 -0.751 RESID 127 (K): N 118.761 118.761 120.985 -2.224 RESID 127 (K): HA 4.025 4.025 4.185 -0.160 RESID 127 (K): C 176.391 176.391 175.811 0.580 RESID 127 (K): CA 56.058 56.058 56.605 -0.547 RESID 127 (K): CB 33.075 33.075 33.419 -0.344 RESID 127 (K): H 7.157 7.157 7.538 -0.381 RESID 128 (E): N 132.000 132.000 126.963 5.037 RESID 128 (E): HA 4.391 4.391 4.662 -0.271 RESID 128 (E): C 174.446 174.446 175.669 -1.223 RESID 128 (E): CA 56.031 56.031 56.611 -0.580 RESID 128 (E): CB 30.573 30.573 30.323 0.250 RESID 128 (E): H 8.981 8.981 8.588 0.393 RESID 129 (I): N 129.425 129.425 127.057 2.368 RESID 129 (I): HA 4.120 4.120 4.218 -0.098 RESID 129 (I): C 173.679 173.679 174.082 -0.403 RESID 129 (I): CA 58.593 58.593 58.563 0.030 RESID 129 (I): CB 36.372 36.372 39.704 -3.332 RESID 129 (I): H 8.605 8.605 9.054 -0.449 RESID 130 (I): N 126.991 126.991 129.206 -2.215 RESID 130 (I): HA 4.685 4.685 4.530 0.155 RESID 130 (I): C 176.952 176.952 175.822 1.130 RESID 130 (I): CA 59.918 59.918 60.082 -0.164 RESID 130 (I): CB 39.603 39.603 39.063 0.540 RESID 130 (I): H 8.333 8.333 8.517 -0.184 RESID 131 (T): N 118.698 118.698 120.159 -1.461 RESID 131 (T): HA 5.903 5.903 5.228 0.675 RESID 131 (T): C 174.733 174.733 174.793 -0.060 RESID 131 (T): CA 58.391 58.391 60.355 -1.964 RESID 131 (T): CB 71.169 71.169 70.182 0.987 RESID 131 (T): H 9.556 9.556 8.427 1.129 RESID 132 (K): N 119.340 119.340 120.821 -1.481 RESID 132 (K): HA 4.711 4.711 4.725 -0.014 RESID 132 (K): C 174.454 174.454 174.657 -0.203 RESID 132 (K): CA 54.841 54.841 55.253 -0.412 RESID 132 (K): CB 36.059 36.059 36.054 0.005 RESID 132 (K): H 8.986 8.986 8.753 0.233 RESID 133 (I): N 122.404 122.404 124.586 -2.182 RESID 133 (I): HA 5.053 5.053 4.751 0.302 RESID 133 (I): C 176.527 176.527 176.243 0.284 RESID 133 (I): CA 61.252 61.252 61.319 -0.067 RESID 133 (I): CB 38.328 38.328 38.589 -0.261 RESID 133 (I): H 8.560 8.560 8.671 -0.111 RESID 134 (E): N 128.438 128.438 128.279 0.159 RESID 134 (E): HA 4.727 4.727 4.676 0.051 RESID 134 (E): C 174.467 174.467 175.214 -0.747 RESID 134 (E): CA 54.922 54.922 55.015 -0.093 RESID 134 (E): CB 34.668 34.668 33.473 1.195 RESID 134 (E): H 9.412 9.412 8.922 0.490 RESID 135 (K): N 123.027 123.027 126.460 -3.433 RESID 135 (K): HA 4.957 4.957 4.575 0.382 RESID 135 (K): C 176.433 176.433 176.493 -0.060 RESID 135 (K): CA 55.789 55.789 57.070 -1.281 RESID 135 (K): CB 33.535 33.535 32.760 0.775 RESID 135 (K): H 8.790 8.790 8.760 0.030 RESID 136 (I): N 125.979 125.979 128.287 -2.308 RESID 136 (I): HA 4.059 4.059 4.267 -0.208 RESID 136 (I): C 175.979 175.979 175.479 0.500 RESID 136 (I): CA 61.403 61.403 60.724 0.679 RESID 136 (I): CB 39.308 39.308 37.316 1.992 RESID 136 (I): H 9.023 9.023 8.980 0.043 RESID 137 (D): N 128.442 128.442 127.166 1.276 RESID 137 (D): HA 4.285 4.285 4.364 -0.079 RESID 137 (D): C 176.425 176.425 176.435 -0.010 RESID 137 (D): CA 55.459 55.459 55.505 -0.046 RESID 137 (D): CB 39.833 39.833 40.190 -0.357 RESID 137 (D): H 9.394 9.394 9.213 0.181 RESID 138 (G): N 102.670 102.670 104.025 -1.355 RESID 138 (G): C 173.883 173.883 174.547 -0.664 RESID 138 (G): CA 45.635 45.635 44.992 0.643 RESID 138 (G): H 8.532 8.532 8.028 0.504 RESID 139 (T): N 118.157 118.157 120.709 -2.552 RESID 139 (T): HA 4.536 4.536 4.214 0.322 RESID 139 (T): C 172.950 172.950 173.945 -0.995 RESID 139 (T): CA 61.600 61.600 63.728 -2.128 RESID 139 (T): CB 71.414 71.414 69.186 2.228 RESID 139 (T): H 7.813 7.813 7.830 -0.017 RESID 140 (E): N 123.684 123.684 127.668 -3.984 RESID 140 (E): HA 4.419 4.419 4.305 0.114 RESID 140 (E): C 175.667 175.667 175.339 0.328 RESID 140 (E): CA 57.859 57.859 56.938 0.921 RESID 140 (E): CB 31.315 31.315 29.794 1.521 RESID 140 (E): H 8.806 8.806 8.833 -0.027 RESID 141 (Y): N 123.889 123.889 123.612 0.277 RESID 141 (Y): HA 4.773 4.773 5.277 -0.504 RESID 141 (Y): C 174.941 174.941 175.425 -0.484 RESID 141 (Y): CA 57.473 57.473 57.389 0.084 RESID 141 (Y): CB 41.317 41.317 42.223 -0.906 RESID 141 (Y): H 9.458 9.458 8.976 0.482 RESID 142 (I): N 122.580 122.580 120.805 1.775 RESID 142 (I): HA 4.879 4.879 5.232 -0.353 RESID 142 (I): C 175.246 175.246 174.454 0.792 RESID 142 (I): CA 57.969 57.969 58.827 -0.858 RESID 142 (I): CB 37.954 37.954 42.329 -4.375 RESID 142 (I): H 9.181 9.181 9.095 0.086 RESID 143 (T): N 118.894 118.894 120.362 -1.468 RESID 143 (T): HA 5.959 5.959 5.139 0.820 RESID 143 (T): C 174.140 174.140 173.226 0.914 RESID 143 (T): CA 58.448 58.448 59.391 -0.943 RESID 143 (T): CB 71.840 71.840 71.996 -0.156 RESID 143 (T): H 9.312 9.312 9.005 0.307 RESID 144 (F): N 113.633 113.633 116.823 -3.190 RESID 144 (F): HA 5.289 5.289 5.444 -0.155 RESID 144 (F): C 173.728 173.728 174.712 -0.984 RESID 144 (F): CA 56.725 56.725 55.796 0.929 RESID 144 (F): CB 41.335 41.335 41.639 -0.304 RESID 144 (F): H 8.548 8.548 7.592 0.956 RESID 145 (S): N 114.684 114.684 118.188 -3.504 RESID 145 (S): HA 5.515 5.515 4.492 1.023 RESID 145 (S): C 174.934 174.934 174.477 0.457 RESID 145 (S): CA 57.356 57.356 58.021 -0.665 RESID 145 (S): CB 65.118 65.118 63.151 1.967 RESID 145 (S): H 8.425 8.425 8.318 0.107 RESID 146 (G): N 111.303 111.303 112.293 -0.990 RESID 146 (G): C 173.182 173.182 174.008 -0.826 RESID 146 (G): CA 43.956 43.956 43.656 0.301 RESID 146 (G): H 9.069 9.069 7.958 1.111 RESID 147 (D): N 127.236 127.236 118.535 8.701 RESID 147 (D): HA 4.932 4.932 4.551 0.381 RESID 147 (D): C 175.280 175.280 175.758 -0.478 RESID 147 (D): CA 52.141 52.141 54.034 -1.893 RESID 147 (D): CB 45.216 45.216 42.366 2.850 RESID 147 (D): H 10.227 10.227 8.328 1.899 RESID 148 (K): N 118.854 118.854 120.895 -2.041 RESID 148 (K): HA 4.443 4.443 4.636 -0.193 RESID 148 (K): C 176.246 176.246 177.015 -0.769 RESID 148 (K): CA 56.733 56.733 55.889 0.845 RESID 148 (K): CB 33.737 33.737 32.474 1.263 RESID 148 (K): H 8.313 8.313 8.353 -0.040 RESID 149 (I): N 122.932 122.932 123.996 -1.064 RESID 149 (I): HA 4.291 4.291 4.057 0.234 RESID 149 (I): C 177.632 177.632 175.650 1.982 RESID 149 (I): CA 59.410 59.410 60.913 -1.503 RESID 149 (I): CB 37.690 37.690 38.448 -0.758 RESID 149 (I): H 8.252 8.252 8.012 0.240 RESID 150 (K): N 128.757 128.757 121.097 7.660 RESID 150 (K): HA 3.986 3.986 4.402 -0.416 RESID 150 (K): C 176.862 176.862 177.000 -0.138 RESID 150 (K): CA 58.351 58.351 56.885 1.466 RESID 150 (K): CB 32.996 32.996 32.733 0.263 RESID 150 (K): H 8.880 8.880 8.591 0.289 RESID 151 (N): N 117.661 117.661 117.071 0.590 RESID 151 (N): HA 4.463 4.463 4.702 -0.239 RESID 151 (N): C 174.654 174.654 174.880 -0.226 RESID 151 (N): CA 54.591 54.591 54.070 0.521 RESID 151 (N): CB 37.578 37.578 38.371 -0.793 RESID 151 (N): H 9.036 9.036 8.403 0.633 RESID 152 (S): N 112.891 112.891 112.962 -0.071 RESID 152 (S): HA 4.697 4.697 4.608 0.089 RESID 152 (S): C 175.168 175.168 174.118 1.050 RESID 152 (S): CA 57.309 57.309 56.771 0.538 RESID 152 (S): CB 64.910 64.910 65.057 -0.147 RESID 152 (S): H 7.879 7.879 7.389 0.490 RESID 153 (G): N 112.014 112.014 110.286 1.728 RESID 153 (G): C 174.526 174.526 173.975 0.551 RESID 153 (G): CA 46.764 46.764 45.056 1.708 RESID 153 (G): H 8.666 8.666 8.750 -0.084 RESID 154 (D): N 120.149 120.149 120.329 -0.180 RESID 154 (D): HA 4.523 4.523 4.156 0.367 RESID 154 (D): C 175.522 175.522 175.219 0.303 RESID 154 (D): CA 54.241 54.241 54.779 -0.538 RESID 154 (D): CB 40.872 40.872 38.977 1.895 RESID 154 (D): H 8.466 8.466 7.959 0.507 RESID 155 (K): N 120.808 120.808 116.652 4.156 RESID 155 (K): HA 4.328 4.328 4.512 -0.184 RESID 155 (K): C 175.608 175.608 175.825 -0.217 RESID 155 (K): CA 56.149 56.149 54.984 1.165 RESID 155 (K): CB 33.722 33.722 33.766 -0.044 RESID 155 (K): H 7.734 7.734 8.119 -0.385 RESID 156 (V): N 116.562 116.562 114.841 1.721 RESID 156 (V): HA 4.750 4.750 4.737 0.013 RESID 156 (V): C 175.889 175.889 175.829 0.060 RESID 156 (V): CA 59.173 59.173 58.830 0.343 RESID 156 (V): CB 34.912 34.912 33.795 1.117 RESID 156 (V): H 7.950 7.950 8.071 -0.121 RESID 157 (A): N 125.977 125.977 126.915 -0.938 RESID 157 (A): HA 4.167 4.167 4.118 0.049 RESID 157 (A): C 176.522 176.522 176.400 0.122 RESID 157 (A): CA 52.288 52.288 51.705 0.583 RESID 157 (A): CB 20.406 20.406 18.455 1.951 RESID 157 (A): H 7.906 7.906 8.679 -0.773 RESID 158 (E): N 120.197 120.197 124.762 -4.565 RESID 158 (E): HA 4.903 4.903 4.828 0.075 RESID 158 (E): C 173.637 173.637 175.639 -2.002 RESID 158 (E): CA 56.047 56.047 55.221 0.826 RESID 158 (E): CB 35.003 35.003 32.332 2.671 RESID 158 (E): H 7.937 7.937 7.733 0.204 RESID 159 (Y): N 118.334 118.334 120.669 -2.335 RESID 159 (Y): HA 5.565 5.565 5.356 0.209 RESID 159 (Y): C 174.450 174.450 174.103 0.347 RESID 159 (Y): CA 57.720 57.720 56.557 1.163 RESID 159 (Y): CB 43.959 43.959 43.291 0.668 RESID 159 (Y): H 8.459 8.459 7.718 0.741 RESID 160 (A): N 118.556 118.556 120.825 -2.269 RESID 160 (A): HA 5.504 5.504 5.339 0.165 RESID 160 (A): C 176.345 176.345 175.302 1.043 RESID 160 (A): CA 50.694 50.694 50.459 0.235 RESID 160 (A): CB 22.957 22.957 21.929 1.028 RESID 160 (A): H 8.280 8.280 8.790 -0.510 RESID 161 (I): N 120.632 120.632 122.278 -1.646 RESID 161 (I): HA 4.499 4.499 4.644 -0.145 RESID 161 (I): C 174.583 174.583 175.656 -1.073 RESID 161 (I): CA 60.379 60.379 59.775 0.605 RESID 161 (I): CB 43.741 43.741 42.823 0.918 RESID 161 (I): H 9.219 9.219 9.012 0.207 RESID 162 (S): N 124.538 124.538 122.172 2.366 RESID 162 (S): HA 3.306 3.306 3.797 -0.491 RESID 162 (S): C 175.098 175.098 175.654 -0.556 RESID 162 (S): CA 59.065 59.065 58.563 0.502 RESID 162 (S): CB 62.811 62.811 62.362 0.449 RESID 162 (S): H 9.562 9.562 8.973 0.589 RESID 163 (L): N 130.239 130.239 128.281 1.958 RESID 163 (L): HA 4.091 4.091 3.991 0.100 RESID 163 (L): C 178.459 178.459 177.993 0.466 RESID 163 (L): CA 57.766 57.766 57.835 -0.069 RESID 163 (L): CB 42.654 42.654 41.968 0.687 RESID 163 (L): H 8.248 8.248 8.125 0.123 RESID 164 (E): N 118.517 118.517 117.274 1.243 RESID 164 (E): HA 3.839 3.839 3.962 -0.123 RESID 164 (E): C 179.254 179.254 177.688 1.566 RESID 164 (E): CA 59.285 59.285 58.842 0.443 RESID 164 (E): CB 29.291 29.291 29.148 0.143 RESID 164 (E): H 8.652 8.652 7.700 0.952 RESID 165 (E): N 117.450 117.450 117.701 -0.251 RESID 165 (E): HA 3.904 3.904 4.136 -0.232 RESID 165 (E): C 179.324 179.324 179.358 -0.034 RESID 165 (E): CA 59.294 59.294 57.816 1.478 RESID 165 (E): CB 30.232 30.232 30.049 0.183 RESID 165 (E): H 7.339 7.339 7.528 -0.189 RESID 166 (L): N 120.525 120.525 121.419 -0.894 RESID 166 (L): HA 3.781 3.781 4.124 -0.343 RESID 166 (L): C 178.581 178.581 179.180 -0.599 RESID 166 (L): CA 58.558 58.558 57.737 0.821 RESID 166 (L): CB 41.547 41.547 41.841 -0.294 RESID 166 (L): H 7.582 7.582 8.048 -0.466 RESID 167 (K): N 118.242 118.242 117.032 1.210 RESID 167 (K): HA 3.701 3.701 3.928 -0.227 RESID 167 (K): C 178.673 178.673 177.825 0.848 RESID 167 (K): CA 60.131 60.131 58.730 1.401 RESID 167 (K): CB 32.475 32.475 31.757 0.718 RESID 167 (K): H 8.759 8.759 8.011 0.748 RESID 168 (K): N 115.185 115.185 117.152 -1.967 RESID 168 (K): HA 3.900 3.900 4.218 -0.318 RESID 168 (K): C 176.750 176.750 177.253 -0.503 RESID 168 (K): CA 58.332 58.332 57.666 0.666 RESID 168 (K): CB 32.509 32.509 32.744 -0.235 RESID 168 (K): H 7.492 7.492 7.836 -0.344 RESID 169 (N): N 113.491 113.491 114.860 -1.369 RESID 169 (N): HA 4.272 4.272 4.603 -0.331 RESID 169 (N): C 174.680 174.680 175.779 -1.099 RESID 169 (N): CA 54.678 54.678 53.395 1.283 RESID 169 (N): CB 40.335 40.335 38.300 2.035 RESID 169 (N): H 6.740 6.740 7.705 -0.965 RESID 170 (L): N 119.584 119.584 120.022 -0.438 RESID 170 (L): HA 4.107 4.107 4.332 -0.225 RESID 170 (L): C 173.992 173.992 176.355 -2.363 RESID 170 (L): CA 54.219 54.219 55.351 -1.132 RESID 170 (L): CB 41.488 41.488 42.523 -1.035 RESID 170 (L): H 7.686 7.686 7.332 0.354 N HA C CA CB H RESID 23 (H): -1.840 -0.842 0.965 2.745 -0.913 0.203 RESID 24 (T): 3.114 -0.103 -0.319 0.006 2.271 -0.171 RESID 25 (S): 0.467 0.363 0.874 -1.013 0.884 -0.593 RESID 26 (Y): 1.636 -0.118 1.420 0.726 -2.176 0.117 RESID 27 (D): -5.667 0.041 0.568 0.360 -0.011 0.136 RESID 28 (E): -1.126 -0.085 0.565 1.379 -0.122 0.039 RESID 29 (Q): -0.283 0.159 1.578 -0.610 0.332 -0.184 RESID 30 (S): -3.524 -0.162 0.079 1.272 -0.970 0.266 RESID 31 (S): 0.424 0.188 -0.252 -0.868 0.622 -0.277 RESID 32 (G): 1.193 ----- 0.292 0.676 ----- 0.444 RESID 33 (E): -1.682 -0.110 0.836 0.632 -0.230 -0.275 RESID 34 (S): 0.417 0.047 0.393 0.031 -0.451 0.177 RESID 35 (K): 2.860 0.101 0.199 -0.700 0.790 0.033 RESID 36 (V): 2.388 -0.328 0.658 2.183 1.075 -0.096 RESID 37 (K): 6.014 0.111 -0.312 -0.105 0.139 0.623 RESID 38 (K): 3.975 0.112 -0.899 0.002 1.104 0.066 RESID 39 (I): 0.595 0.213 -1.147 0.642 -0.314 -0.077 RESID 40 (E): 4.238 0.219 -0.559 -2.295 2.083 0.897 RESID 41 (F): 2.803 0.031 -2.946 -0.831 0.194 0.262 RESID 42 (S): 0.800 -0.143 0.616 -1.244 -1.595 0.703 RESID 43 (K): 2.193 0.425 0.683 0.882 -1.565 0.244 RESID 44 (F): 4.944 -0.029 -1.746 0.438 -0.157 0.640 RESID 45 (T): -1.486 0.151 -0.126 -0.719 0.023 0.211 RESID 46 (V): 0.156 0.139 -0.808 -0.282 1.023 0.432 RESID 47 (K): 1.016 0.519 0.484 -1.204 -0.542 0.291 RESID 48 (I): -0.972 0.344 -0.230 -0.939 1.220 0.933 RESID 49 (K): 0.448 -0.031 0.591 1.124 1.046 0.519 RESID 50 (N): -0.977 0.274 -0.428 -0.682 0.022 -0.033 RESID 51 (K): -0.657 0.180 0.688 -0.926 1.169 -0.984 RESID 52 (D): -1.990 -0.083 0.454 -1.582 -1.076 0.052 RESID 53 (K): -0.563 -0.034 1.115 0.275 -0.667 -0.152 RESID 54 (S): 3.479 -0.137 -0.614 0.560 0.486 0.463 RESID 55 (G): 0.110 ----- 0.415 -0.130 ----- 0.018 RESID 56 (N): 3.600 0.075 0.779 0.681 0.272 0.424 RESID 57 (W): 0.992 -0.196 0.167 0.333 0.028 0.264 RESID 58 (T): -0.716 -0.064 -0.764 0.119 0.477 0.403 RESID 59 (D): -1.745 0.034 0.217 1.902 -0.527 -0.182 RESID 60 (L): 0.682 0.226 -0.121 1.331 -1.254 0.358 RESID 61 (G): -1.642 ----- -1.098 1.073 ----- -0.333 RESID 62 (D): 3.132 0.059 -0.492 -0.723 -1.393 0.983 RESID 63 (L): 0.996 0.267 -0.741 -0.731 -0.087 0.735 RESID 64 (V): -0.935 0.280 0.176 -1.152 2.289 0.235 RESID 65 (V): 0.818 0.225 -1.150 0.702 2.170 0.486 RESID 66 (R): -3.564 0.794 -1.161 -1.321 3.317 0.937 RESID 67 (K): -0.159 0.309 -0.257 -1.413 -1.086 0.808 RESID 68 (E): 5.668 0.084 -1.939 0.118 0.360 -0.091 RESID 69 (E): 0.154 -0.273 0.611 0.780 -0.433 0.026 RESID 70 (N): -2.853 0.102 -0.057 -1.203 0.638 -0.429 RESID 71 (G): 3.106 ----- 1.000 0.608 ----- 1.511 RESID 72 (I): 0.360 0.804 -0.752 -1.655 4.561 -0.200 RESID 73 (D): -0.380 0.287 -0.907 0.703 2.217 -0.057 RESID 74 (T): -3.135 0.727 -0.705 -1.230 1.427 0.005 RESID 75 (G): 3.319 ----- -1.100 -0.411 ----- 0.876 RESID 76 (L): 0.185 0.187 -0.072 -1.052 1.630 -0.035 RESID 77 (N): 0.343 0.661 0.030 -1.195 0.032 0.278 RESID 78 (A): 2.303 0.223 -0.354 -0.562 1.636 0.903 RESID 79 (G): 6.642 ----- -0.146 2.060 ----- 1.428 RESID 80 (G): 2.043 ----- -0.271 0.240 ----- 0.125 RESID 81 (H): 1.317 -0.094 -0.260 1.360 3.266 -0.333 RESID 82 (S): 3.945 0.201 -0.449 -0.504 -0.609 0.056 RESID 83 (A): 0.844 -0.012 0.420 -0.625 1.457 -0.675 RESID 84 (T): 1.521 -0.109 -1.311 0.712 0.377 0.004 RESID 85 (F): 5.880 0.313 2.351 0.892 -2.025 1.153 RESID 86 (F): -0.174 0.353 0.109 1.497 0.311 -0.270 RESID 87 (S): -0.698 0.277 -0.966 -0.055 1.869 0.187 RESID 88 (L): -4.200 0.215 -1.139 1.673 1.461 0.978 RESID 89 (E): 2.399 0.004 -0.611 0.505 1.487 0.215 RESID 90 (E): -1.637 0.058 0.675 -0.655 -0.023 -0.554 RESID 91 (E): -1.223 -0.021 -0.705 0.448 0.380 0.390 RESID 92 (V): 0.269 0.141 -0.734 -0.447 1.047 0.134 RESID 93 (V): 0.204 -0.204 -1.159 0.756 0.329 0.110 RESID 94 (N): 1.229 -0.078 1.147 1.049 -0.434 -0.243 RESID 95 (N): 0.718 -0.007 -0.967 1.016 0.451 0.533 RESID 96 (F): -1.368 -1.036 -2.015 -0.499 0.114 -0.025 RESID 97 (V): -1.749 -0.293 -0.473 0.482 0.579 0.403 RESID 98 (K): 0.456 -0.225 -0.581 -0.002 -0.016 -0.144 RESID 99 (V): 2.029 -0.611 2.596 0.657 0.169 0.513 RESID 100 (M): -0.868 -0.191 -1.905 -1.972 -2.357 0.151 RESID 101 (T): -10.193 0.006 0.435 -1.704 0.327 -0.749 RESID 102 (E): -4.819 -0.040 1.291 0.742 -0.189 -0.241 RESID 103 (G): 2.335 ----- -2.113 -1.629 ----- 0.159 RESID 104 (G): -1.109 ----- -0.371 -0.517 ----- -0.136 RESID 105 (S): 0.982 0.486 0.335 -0.237 -0.350 0.354 RESID 106 (F): -0.985 -0.119 -1.957 -0.141 1.016 -0.115 RESID 107 (K): 0.581 -1.074 -0.554 0.733 -1.771 -0.566 RESID 108 (T): 0.907 -0.287 -1.167 0.668 -1.331 -0.991 RESID 109 (S): -2.843 0.349 1.970 -1.820 -0.751 0.044 RESID 110 (L): 5.704 -0.315 -0.189 0.748 0.031 -0.999 RESID 111 (Y): 2.134 -0.471 -0.877 0.940 0.275 0.064 RESID 112 (Y): -3.153 -0.403 -0.625 -0.252 0.333 -0.349 RESID 113 (G): -0.686 ----- -1.532 1.412 ----- -0.726 RESID 114 (Y): -0.345 0.382 -1.573 -4.305 0.902 0.321 RESID 115 (K): -0.836 -0.167 -2.359 0.723 0.936 -2.476 RESID 116 (E): -1.790 0.096 0.761 0.070 1.466 -0.310 RESID 117 (E): 0.059 ----- 1.867 1.701 0.497 0.066 RESID 118 (Q): -0.551 -0.402 0.246 1.058 -1.116 -0.052 RESID 119 (S): -2.184 -0.358 -0.440 -1.248 0.342 0.534 RESID 120 (V): -0.070 -0.061 -2.381 0.359 0.699 -1.005 RESID 121 (I): -2.357 0.149 0.243 -0.575 -1.096 -1.026 RESID 122 (N): 0.666 -0.057 0.967 0.648 -0.724 0.227 RESID 123 (G): 1.718 ----- 0.484 0.140 ----- 0.052 RESID 124 (I): -4.291 0.140 0.496 -0.448 1.447 0.431 RESID 125 (Q): -1.003 0.174 0.384 -0.533 0.899 0.059 RESID 126 (N): 0.604 0.393 -0.613 -0.318 -0.346 -0.751 RESID 127 (K): -2.224 -0.160 0.580 -0.547 -0.344 -0.381 RESID 128 (E): 5.037 -0.271 -1.223 -0.580 0.250 0.393 RESID 129 (I): 2.368 -0.098 -0.403 0.030 -3.332 -0.449 RESID 130 (I): -2.215 0.155 1.130 -0.164 0.540 -0.184 RESID 131 (T): -1.461 0.675 -0.060 -1.964 0.987 1.129 RESID 132 (K): -1.481 -0.014 -0.203 -0.412 0.005 0.233 RESID 133 (I): -2.182 0.302 0.284 -0.067 -0.261 -0.111 RESID 134 (E): 0.159 0.051 -0.747 -0.093 1.195 0.490 RESID 135 (K): -3.433 0.382 -0.060 -1.281 0.775 0.030 RESID 136 (I): -2.308 -0.208 0.500 0.679 1.992 0.043 RESID 137 (D): 1.276 -0.079 -0.010 -0.046 -0.357 0.181 RESID 138 (G): -1.355 ----- -0.664 0.643 ----- 0.504 RESID 139 (T): -2.552 0.322 -0.995 -2.128 2.228 -0.017 RESID 140 (E): -3.984 0.114 0.328 0.921 1.521 -0.027 RESID 141 (Y): 0.277 -0.504 -0.484 0.084 -0.906 0.482 RESID 142 (I): 1.775 -0.353 0.792 -0.858 -4.375 0.086 RESID 143 (T): -1.468 0.820 0.914 -0.943 -0.156 0.307 RESID 144 (F): -3.190 -0.155 -0.984 0.929 -0.304 0.956 RESID 145 (S): -3.504 1.023 0.457 -0.665 1.967 0.107 RESID 146 (G): -0.990 ----- -0.826 0.301 ----- 1.111 RESID 147 (D): 8.701 0.381 -0.478 -1.893 2.850 1.899 RESID 148 (K): -2.041 -0.193 -0.769 0.845 1.263 -0.040 RESID 149 (I): -1.064 0.234 1.982 -1.503 -0.758 0.240 RESID 150 (K): 7.660 -0.416 -0.138 1.466 0.263 0.289 RESID 151 (N): 0.590 -0.239 -0.226 0.521 -0.793 0.633 RESID 152 (S): -0.071 0.089 1.050 0.538 -0.147 0.490 RESID 153 (G): 1.728 ----- 0.551 1.708 ----- -0.084 RESID 154 (D): -0.180 0.367 0.303 -0.538 1.895 0.507 RESID 155 (K): 4.156 -0.184 -0.217 1.165 -0.044 -0.385 RESID 156 (V): 1.721 0.013 0.060 0.343 1.117 -0.121 RESID 157 (A): -0.938 0.049 0.122 0.583 1.951 -0.773 RESID 158 (E): -4.565 0.075 -2.002 0.826 2.671 0.204 RESID 159 (Y): -2.335 0.209 0.347 1.163 0.668 0.741 RESID 160 (A): -2.269 0.165 1.043 0.235 1.028 -0.510 RESID 161 (I): -1.646 -0.145 -1.073 0.605 0.918 0.207 RESID 162 (S): 2.366 -0.491 -0.556 0.502 0.449 0.589 RESID 163 (L): 1.958 0.100 0.466 -0.069 0.687 0.123 RESID 164 (E): 1.243 -0.123 1.566 0.443 0.143 0.952 RESID 165 (E): -0.251 -0.232 -0.034 1.478 0.183 -0.189 RESID 166 (L): -0.894 -0.343 -0.599 0.821 -0.294 -0.466 RESID 167 (K): 1.210 -0.227 0.848 1.401 0.718 0.748 RESID 168 (K): -1.967 -0.318 -0.503 0.666 -0.235 -0.344 RESID 169 (N): -1.369 -0.331 -1.099 1.283 2.035 -0.965 RESID 170 (L): -0.438 -0.225 -2.363 -1.132 -1.035 0.354 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 149 Average Difference: -0.111 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 162 Average Difference: -0.047 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 149 Average Difference: 0.149 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 149 Average Difference: -0.031 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 135 Average Difference: -0.344 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 149 Average Difference: -0.114 +/- 0.562 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 121.941 -0.283 RESID 22 (I): HA 4.102 4.102 3.887 0.215 RESID 22 (I): C 175.789 175.789 174.833 0.956 RESID 22 (I): CA 61.047 61.047 61.557 -0.510 RESID 22 (I): CB 38.686 38.686 36.748 1.938 RESID 22 (I): H 8.103 8.103 8.284 -0.181 RESID 23 (H): N 122.480 122.480 122.814 -0.334 RESID 23 (H): HA 3.938 3.938 4.808 -0.870 RESID 23 (H): C 174.955 174.955 174.587 0.368 RESID 23 (H): CA 57.516 57.516 55.483 2.033 RESID 23 (H): CB 30.708 30.708 29.972 0.736 RESID 23 (H): H 8.341 8.341 8.320 0.021 RESID 24 (T): N 117.908 117.908 115.120 2.788 RESID 24 (T): HA 4.341 4.341 4.550 -0.209 RESID 24 (T): C 174.238 174.238 174.435 -0.197 RESID 24 (T): CA 61.563 61.563 61.588 -0.025 RESID 24 (T): CB 70.142 70.142 71.046 -0.904 RESID 24 (T): H 8.413 8.413 7.827 0.586 RESID 25 (S): N 117.761 117.761 118.360 -0.599 RESID 25 (S): HA 4.414 4.414 4.042 0.372 RESID 25 (S): C 174.211 174.211 173.474 0.737 RESID 25 (S): CA 58.373 58.373 58.456 -0.083 RESID 25 (S): CB 63.763 63.763 62.226 1.537 RESID 25 (S): H 8.363 8.363 8.553 -0.190 RESID 26 (Y): N 122.174 122.174 120.328 1.846 RESID 26 (Y): HA 4.515 4.515 4.359 0.156 RESID 26 (Y): C 175.548 175.548 175.579 -0.031 RESID 26 (Y): CA 58.225 58.225 57.631 0.594 RESID 26 (Y): CB 38.624 38.624 38.925 -0.301 RESID 26 (Y): H 8.183 8.183 7.616 0.567 RESID 27 (D): N 121.396 121.396 119.781 1.615 RESID 27 (D): HA 4.524 4.524 4.618 -0.094 RESID 27 (D): C 176.236 176.236 174.671 1.565 RESID 27 (D): CA 54.333 54.333 53.351 0.982 RESID 27 (D): CB 41.282 41.282 42.348 -1.066 RESID 27 (D): H 8.141 8.141 8.425 -0.284 RESID 28 (E): N 121.436 121.436 121.453 -0.017 RESID 28 (E): HA 4.167 4.167 4.418 -0.251 RESID 28 (E): C 176.890 176.890 176.782 0.108 RESID 28 (E): CA 57.175 57.175 56.464 0.711 RESID 28 (E): CB 30.065 30.065 30.292 -0.227 RESID 28 (E): H 8.246 8.246 8.378 -0.132 RESID 29 (Q): N 120.268 120.268 122.073 -1.805 RESID 29 (Q): HA 4.314 4.314 4.294 0.020 RESID 29 (Q): C 176.375 176.375 176.180 0.195 RESID 29 (Q): CA 56.269 56.269 55.632 0.637 RESID 29 (Q): CB 29.196 29.196 29.489 -0.293 RESID 29 (Q): H 8.338 8.338 8.531 -0.193 RESID 30 (S): N 116.345 116.345 118.260 -1.915 RESID 30 (S): HA 4.423 4.423 4.437 -0.014 RESID 30 (S): C 174.837 174.837 174.913 -0.076 RESID 30 (S): CA 58.527 58.527 58.419 0.108 RESID 30 (S): CB 63.711 63.711 63.481 0.230 RESID 30 (S): H 8.237 8.237 8.489 -0.252 RESID 31 (S): N 117.653 117.653 121.211 -3.558 RESID 31 (S): HA 4.428 4.428 4.512 -0.084 RESID 31 (S): C 175.167 175.167 175.596 -0.429 RESID 31 (S): CA 58.667 58.667 58.644 0.023 RESID 31 (S): CB 63.791 63.791 63.995 -0.204 RESID 31 (S): H 8.316 8.316 8.504 -0.188 RESID 32 (G): N 110.668 110.668 110.330 0.338 RESID 32 (G): C 174.269 174.269 173.834 0.435 RESID 32 (G): CA 45.428 45.428 45.612 -0.184 RESID 32 (G): H 8.376 8.376 8.517 -0.141 RESID 33 (E): N 120.671 120.671 118.505 2.166 RESID 33 (E): HA 4.266 4.266 4.548 -0.282 RESID 33 (E): C 176.648 176.648 174.733 1.915 RESID 33 (E): CA 56.632 56.632 55.780 0.852 RESID 33 (E): CB 30.338 30.338 30.587 -0.249 RESID 33 (E): H 8.237 8.237 7.969 0.268 RESID 34 (S): N 116.984 116.984 115.716 1.268 RESID 34 (S): HA 4.381 4.381 4.625 -0.244 RESID 34 (S): C 174.615 174.615 173.135 1.480 RESID 34 (S): CA 58.433 58.433 57.734 0.699 RESID 34 (S): CB 63.598 63.598 64.050 -0.452 RESID 34 (S): H 8.366 8.366 8.160 0.206 RESID 35 (K): N 123.586 123.586 124.078 -0.492 RESID 35 (K): HA 4.321 4.321 4.432 -0.111 RESID 35 (K): C 176.366 176.366 176.902 -0.536 RESID 35 (K): CA 56.170 56.170 56.541 -0.371 RESID 35 (K): CB 32.986 32.986 31.709 1.277 RESID 35 (K): H 8.329 8.329 8.377 -0.048 RESID 36 (V): N 121.344 121.344 120.795 0.549 RESID 36 (V): HA 4.015 4.015 4.453 -0.438 RESID 36 (V): C 175.747 175.747 175.250 0.497 RESID 36 (V): CA 62.238 62.238 60.002 2.236 RESID 36 (V): CB 32.774 32.774 30.466 2.308 RESID 36 (V): H 8.030 8.030 8.441 -0.411 RESID 37 (K): N 126.769 126.769 122.414 4.355 RESID 37 (K): HA 4.281 4.281 4.260 0.021 RESID 37 (K): C 175.867 175.867 176.145 -0.278 RESID 37 (K): CA 56.033 56.033 56.817 -0.784 RESID 37 (K): CB 33.117 33.117 33.109 0.008 RESID 37 (K): H 8.378 8.378 7.676 0.702 RESID 38 (K): N 124.778 124.778 121.963 2.815 RESID 38 (K): HA 4.317 4.317 4.631 -0.314 RESID 38 (K): C 176.011 176.011 174.801 1.210 RESID 38 (K): CA 56.002 56.002 55.234 0.768 RESID 38 (K): CB 33.440 33.440 33.941 -0.501 RESID 38 (K): H 8.401 8.401 8.274 0.127 RESID 39 (I): N 123.440 123.440 121.650 1.790 RESID 39 (I): HA 4.209 4.209 4.267 -0.058 RESID 39 (I): C 176.063 176.063 177.194 -1.131 RESID 39 (I): CA 60.170 60.170 59.067 1.103 RESID 39 (I): CB 37.911 37.911 40.147 -2.236 RESID 39 (I): H 8.314 8.314 8.037 0.277 RESID 40 (E): N 126.731 126.731 122.048 4.683 RESID 40 (E): HA 4.370 4.370 3.974 0.396 RESID 40 (E): C 176.397 176.397 177.933 -1.536 RESID 40 (E): CA 56.399 56.399 58.656 -2.256 RESID 40 (E): CB 31.460 31.460 29.297 2.163 RESID 40 (E): H 9.424 9.424 8.568 0.856 RESID 41 (F): N 119.386 119.386 117.102 2.284 RESID 41 (F): HA 4.724 4.724 4.595 0.129 RESID 41 (F): C 173.027 173.027 177.141 -4.114 RESID 41 (F): CA 57.370 57.370 57.623 -0.253 RESID 41 (F): CB 39.458 39.458 38.640 0.818 RESID 41 (F): H 8.032 8.032 7.399 0.633 RESID 42 (S): N 114.993 114.993 114.575 0.418 RESID 42 (S): HA 4.608 4.608 4.633 -0.025 RESID 42 (S): C 174.066 174.066 173.237 0.829 RESID 42 (S): CA 58.585 58.585 59.042 -0.457 RESID 42 (S): CB 64.154 64.154 63.171 0.983 RESID 42 (S): H 8.968 8.968 8.230 0.738 RESID 43 (K): N 121.540 121.540 117.851 3.689 RESID 43 (K): HA 5.561 5.561 5.128 0.433 RESID 43 (K): C 174.981 174.981 174.751 0.230 RESID 43 (K): CA 55.952 55.952 55.058 0.894 RESID 43 (K): CB 34.829 34.829 36.206 -1.377 RESID 43 (K): H 8.154 8.154 7.250 0.904 RESID 44 (F): N 120.529 120.529 115.004 5.525 RESID 44 (F): HA 5.003 5.003 4.988 0.015 RESID 44 (F): C 171.621 171.621 172.942 -1.321 RESID 44 (F): CA 56.626 56.626 57.082 -0.456 RESID 44 (F): CB 41.101 41.101 40.925 0.176 RESID 44 (F): H 8.627 8.627 8.523 0.104 RESID 45 (T): N 115.105 115.105 116.282 -1.177 RESID 45 (T): HA 5.436 5.436 5.296 0.140 RESID 45 (T): C 173.915 173.915 173.999 -0.084 RESID 45 (T): CA 60.837 60.837 61.603 -0.766 RESID 45 (T): CB 71.049 71.049 71.552 -0.503 RESID 45 (T): H 8.543 8.543 8.351 0.192 RESID 46 (V): N 119.111 119.111 118.903 0.208 RESID 46 (V): HA 4.863 4.863 4.723 0.140 RESID 46 (V): C 174.146 174.146 174.460 -0.314 RESID 46 (V): CA 58.535 58.535 59.103 -0.568 RESID 46 (V): CB 35.375 35.375 34.519 0.856 RESID 46 (V): H 9.026 9.026 8.504 0.522 RESID 47 (K): N 122.674 122.674 121.454 1.220 RESID 47 (K): HA 4.841 4.841 4.319 0.522 RESID 47 (K): C 176.640 176.640 176.280 0.360 RESID 47 (K): CA 56.289 56.289 57.280 -0.991 RESID 47 (K): CB 32.381 32.381 32.541 -0.161 RESID 47 (K): H 8.704 8.704 8.517 0.187 RESID 48 (I): N 120.567 120.567 121.358 -0.791 RESID 48 (I): HA 5.294 5.294 4.859 0.435 RESID 48 (I): C 173.674 173.674 173.737 -0.063 RESID 48 (I): CA 59.008 59.008 60.258 -1.250 RESID 48 (I): CB 43.394 43.394 42.132 1.262 RESID 48 (I): H 8.766 8.766 7.967 0.799 RESID 49 (K): N 127.284 127.284 126.534 0.750 RESID 49 (K): HA 5.196 5.196 5.164 0.032 RESID 49 (K): C 175.526 175.526 174.740 0.786 RESID 49 (K): CA 55.400 55.400 54.385 1.015 RESID 49 (K): CB 37.556 37.556 36.677 0.879 RESID 49 (K): H 9.294 9.294 8.926 0.368 RESID 50 (N): N 117.843 117.843 118.427 -0.584 RESID 50 (N): HA 5.855 5.855 5.368 0.487 RESID 50 (N): C 173.939 173.939 174.069 -0.130 RESID 50 (N): CA 51.276 51.276 52.004 -0.728 RESID 50 (N): CB 42.636 42.636 42.718 -0.082 RESID 50 (N): H 9.292 9.292 9.330 -0.038 RESID 51 (K): N 120.763 120.763 121.001 -0.238 RESID 51 (K): HA 4.360 4.360 4.372 -0.012 RESID 51 (K): C 176.971 176.971 176.392 0.579 RESID 51 (K): CA 55.522 55.522 56.077 -0.555 RESID 51 (K): CB 33.837 33.837 33.114 0.723 RESID 51 (K): H 7.272 7.272 8.120 -0.848 RESID 52 (D): N 124.813 124.813 126.539 -1.726 RESID 52 (D): HA 4.494 4.494 4.578 -0.084 RESID 52 (D): C 178.348 178.348 177.973 0.375 RESID 52 (D): CA 52.399 52.399 54.647 -2.248 RESID 52 (D): CB 41.332 41.332 42.326 -0.994 RESID 52 (D): H 8.619 8.619 8.433 0.186 RESID 53 (K): N 117.379 117.379 120.794 -3.415 RESID 53 (K): HA 4.006 4.006 4.044 -0.038 RESID 53 (K): C 177.515 177.515 177.720 -0.205 RESID 53 (K): CA 58.901 58.901 59.006 -0.105 RESID 53 (K): CB 31.852 31.852 32.278 -0.426 RESID 53 (K): H 8.288 8.288 8.662 -0.374 RESID 54 (S): N 115.138 115.138 113.369 1.769 RESID 54 (S): HA 4.451 4.451 4.395 0.056 RESID 54 (S): C 173.965 173.965 174.881 -0.916 RESID 54 (S): CA 58.442 58.442 57.878 0.564 RESID 54 (S): CB 63.953 63.953 63.688 0.265 RESID 54 (S): H 8.060 8.060 7.761 0.299 RESID 55 (G): N 108.958 108.958 108.324 0.634 RESID 55 (G): C 173.128 173.128 172.511 0.617 RESID 55 (G): CA 45.019 45.019 44.921 0.098 RESID 55 (G): H 7.965 7.965 7.783 0.182 RESID 56 (N): N 119.113 119.113 115.034 4.079 RESID 56 (N): HA 4.671 4.671 4.547 0.124 RESID 56 (N): C 175.110 175.110 174.181 0.929 RESID 56 (N): CA 51.917 51.917 51.038 0.880 RESID 56 (N): CB 39.826 39.826 40.315 -0.489 RESID 56 (N): H 8.140 8.140 7.694 0.446 RESID 57 (W): N 123.338 123.338 122.628 0.710 RESID 57 (W): HA 4.710 4.710 4.839 -0.129 RESID 57 (W): C 176.939 176.939 176.615 0.324 RESID 57 (W): CA 57.354 57.354 56.932 0.422 RESID 57 (W): CB 30.127 30.127 29.772 0.355 RESID 57 (W): H 8.585 8.585 8.240 0.345 RESID 58 (T): N 119.326 119.326 119.915 -0.589 RESID 58 (T): HA 4.672 4.672 4.756 -0.084 RESID 58 (T): C 172.866 172.866 173.356 -0.490 RESID 58 (T): CA 60.382 60.382 60.459 -0.077 RESID 58 (T): CB 71.617 71.617 71.592 0.025 RESID 58 (T): H 9.531 9.531 9.092 0.439 RESID 59 (D): N 124.683 124.683 125.982 -1.299 RESID 59 (D): HA 4.471 4.471 4.465 0.006 RESID 59 (D): C 175.085 175.085 175.138 -0.053 RESID 59 (D): CA 57.143 57.143 55.341 1.802 RESID 59 (D): CB 40.513 40.513 41.426 -0.913 RESID 59 (D): H 8.569 8.569 8.663 -0.094 RESID 60 (L): N 125.831 125.831 124.399 1.432 RESID 60 (L): HA 4.624 4.624 4.654 -0.030 RESID 60 (L): C 175.696 175.696 175.753 -0.057 RESID 60 (L): CA 55.849 55.849 54.432 1.417 RESID 60 (L): CB 43.167 43.167 44.485 -1.318 RESID 60 (L): H 8.686 8.686 8.309 0.377 RESID 61 (G): N 103.452 103.452 105.483 -2.031 RESID 61 (G): C 171.024 171.024 171.931 -0.907 RESID 61 (G): CA 46.548 46.548 45.497 1.051 RESID 61 (G): H 7.371 7.371 7.531 -0.160 RESID 62 (D): N 123.647 123.647 119.990 3.657 RESID 62 (D): HA 5.339 5.339 5.293 0.046 RESID 62 (D): C 173.343 173.343 174.097 -0.754 RESID 62 (D): CA 53.103 53.103 53.641 -0.537 RESID 62 (D): CB 44.155 44.155 45.132 -0.977 RESID 62 (D): H 8.531 8.531 7.963 0.568 RESID 63 (L): N 125.040 125.040 123.808 1.232 RESID 63 (L): HA 5.013 5.013 4.718 0.295 RESID 63 (L): C 174.579 174.579 175.429 -0.850 RESID 63 (L): CA 52.944 52.944 53.774 -0.830 RESID 63 (L): CB 44.403 44.403 44.362 0.041 RESID 63 (L): H 9.674 9.674 8.971 0.703 RESID 64 (V): N 128.001 128.001 128.987 -0.986 RESID 64 (V): HA 4.429 4.429 4.183 0.246 RESID 64 (V): C 175.506 175.506 175.291 0.215 RESID 64 (V): CA 60.930 60.930 62.033 -1.103 RESID 64 (V): CB 32.657 32.657 30.267 2.389 RESID 64 (V): H 9.380 9.380 9.054 0.326 RESID 65 (V): N 130.035 130.035 129.352 0.683 RESID 65 (V): HA 3.971 3.971 3.912 0.059 RESID 65 (V): C 173.633 173.633 174.853 -1.220 RESID 65 (V): CA 61.631 61.631 61.412 0.219 RESID 65 (V): CB 31.282 31.282 29.748 1.534 RESID 65 (V): H 8.912 8.912 8.530 0.382 RESID 66 (R): N 124.079 124.079 128.471 -4.392 RESID 66 (R): HA 5.049 5.049 4.335 0.714 RESID 66 (R): C 174.282 174.282 174.756 -0.474 RESID 66 (R): CA 54.517 54.517 55.264 -0.747 RESID 66 (R): CB 34.148 34.148 31.391 2.757 RESID 66 (R): H 8.679 8.679 9.043 -0.364 RESID 67 (K): N 125.614 125.614 127.511 -1.897 RESID 67 (K): HA 4.449 4.449 4.359 0.090 RESID 67 (K): C 175.724 175.724 175.748 -0.024 RESID 67 (K): CA 55.211 55.211 54.738 0.473 RESID 67 (K): CB 31.952 31.952 32.153 -0.201 RESID 67 (K): H 8.728 8.728 8.360 0.368 RESID 68 (E): N 129.498 129.498 125.747 3.751 RESID 68 (E): HA 4.644 4.644 4.185 0.459 RESID 68 (E): C 175.458 175.458 176.807 -1.349 RESID 68 (E): CA 54.342 54.342 56.179 -1.837 RESID 68 (E): CB 31.929 31.929 29.995 1.934 RESID 68 (E): H 8.108 8.108 7.785 0.323 RESID 69 (E): N 120.256 120.256 119.213 1.043 RESID 69 (E): HA 3.861 3.861 4.137 -0.276 RESID 69 (E): C 177.059 177.059 176.268 0.791 RESID 69 (E): CA 59.739 59.739 58.913 0.825 RESID 69 (E): CB 29.169 29.169 30.060 -0.891 RESID 69 (E): H 8.739 8.739 8.657 0.082 RESID 70 (N): N 113.475 113.475 117.349 -3.874 RESID 70 (N): HA 4.857 4.857 4.923 -0.066 RESID 70 (N): C 174.568 174.568 174.774 -0.206 RESID 70 (N): CA 51.934 51.934 52.341 -0.407 RESID 70 (N): CB 39.441 39.441 38.662 0.779 RESID 70 (N): H 7.939 7.939 7.929 0.010 RESID 71 (G): N 109.686 109.686 111.940 -2.254 RESID 71 (G): C 173.129 173.129 172.302 0.827 RESID 71 (G): CA 44.846 44.846 44.738 0.108 RESID 71 (G): H 8.828 8.828 9.219 -0.391 RESID 72 (I): N 121.127 121.127 120.485 0.642 RESID 72 (I): HA 4.843 4.843 4.582 0.261 RESID 72 (I): C 173.362 173.362 173.618 -0.256 RESID 72 (I): CA 59.636 59.636 60.224 -0.588 RESID 72 (I): CB 43.589 43.589 42.000 1.589 RESID 72 (I): H 8.128 8.128 7.955 0.172 RESID 73 (D): N 126.315 126.315 125.107 1.208 RESID 73 (D): HA 5.167 5.167 5.017 0.150 RESID 73 (D): C 174.750 174.750 174.442 0.308 RESID 73 (D): CA 53.162 53.162 52.528 0.634 RESID 73 (D): CB 44.978 44.978 44.781 0.197 RESID 73 (D): H 8.772 8.772 8.872 -0.100 RESID 74 (T): N 113.015 113.015 115.910 -2.895 RESID 74 (T): HA 5.572 5.572 5.162 0.410 RESID 74 (T): C 173.614 173.614 173.644 -0.030 RESID 74 (T): CA 58.733 58.733 59.344 -0.612 RESID 74 (T): CB 71.012 71.012 71.332 -0.320 RESID 74 (T): H 8.347 8.347 8.709 -0.362 RESID 75 (G): N 112.492 112.492 110.080 2.412 RESID 75 (G): C 170.952 170.952 172.196 -1.244 RESID 75 (G): CA 44.249 44.249 44.638 -0.389 RESID 75 (G): H 9.259 9.259 8.513 0.746 RESID 76 (L): N 125.155 125.155 125.356 -0.201 RESID 76 (L): HA 4.938 4.938 4.691 0.247 RESID 76 (L): C 174.874 174.874 175.221 -0.347 RESID 76 (L): CA 53.275 53.275 54.467 -1.192 RESID 76 (L): CB 44.888 44.888 43.086 1.802 RESID 76 (L): H 8.686 8.686 8.683 0.003 RESID 77 (N): N 125.999 125.999 125.129 0.870 RESID 77 (N): HA 5.566 5.566 4.905 0.661 RESID 77 (N): C 174.084 174.084 173.988 0.096 RESID 77 (N): CA 51.687 51.687 52.809 -1.122 RESID 77 (N): CB 39.168 39.168 39.474 -0.306 RESID 77 (N): H 9.044 9.044 8.854 0.190 RESID 78 (A): N 127.701 127.701 123.624 4.077 RESID 78 (A): HA 4.802 4.802 4.527 0.275 RESID 78 (A): C 177.648 177.648 178.308 -0.660 RESID 78 (A): CA 51.309 51.309 51.705 -0.396 RESID 78 (A): CB 20.880 20.880 16.894 3.986 RESID 78 (A): H 8.848 8.848 8.480 0.368 RESID 79 (G): N 114.006 114.006 111.503 2.503 RESID 79 (G): C 175.290 175.290 175.212 0.078 RESID 79 (G): CA 47.274 47.274 45.977 1.296 RESID 79 (G): H 9.187 9.187 8.406 0.781 RESID 80 (G): N 109.673 109.673 107.965 1.708 RESID 80 (G): C 173.590 173.590 173.057 0.533 RESID 80 (G): CA 45.304 45.304 45.286 0.018 RESID 80 (G): H 8.809 8.809 8.019 0.790 RESID 81 (H): N 121.025 121.025 119.578 1.447 RESID 81 (H): HA 4.713 4.713 4.823 -0.110 RESID 81 (H): C 173.845 173.845 174.621 -0.776 RESID 81 (H): CA 55.512 55.512 54.440 1.072 RESID 81 (H): CB 33.293 33.293 30.417 2.876 RESID 81 (H): H 7.960 7.960 7.939 0.021 RESID 82 (S): N 121.145 121.145 116.224 4.921 RESID 82 (S): HA 5.548 5.548 4.823 0.725 RESID 82 (S): C 173.236 173.236 174.013 -0.777 RESID 82 (S): CA 56.764 56.764 58.298 -1.534 RESID 82 (S): CB 64.349 64.349 64.062 0.287 RESID 82 (S): H 8.219 8.219 8.053 0.166 RESID 83 (A): N 126.866 126.866 126.738 0.128 RESID 83 (A): HA 4.502 4.502 4.512 -0.010 RESID 83 (A): C 176.119 176.119 175.746 0.373 RESID 83 (A): CA 51.292 51.292 51.766 -0.474 RESID 83 (A): CB 22.519 22.519 21.057 1.462 RESID 83 (A): H 8.027 8.027 8.713 -0.686 RESID 84 (T): N 117.798 117.798 117.469 0.329 RESID 84 (T): HA 4.202 4.202 4.298 -0.096 RESID 84 (T): C 172.498 172.498 173.833 -1.335 RESID 84 (T): CA 64.824 64.824 64.090 0.734 RESID 84 (T): CB 68.822 68.822 68.323 0.499 RESID 84 (T): H 8.273 8.273 8.302 -0.029 RESID 85 (F): N 131.757 131.757 126.014 5.743 RESID 85 (F): HA 4.807 4.807 4.439 0.368 RESID 85 (F): C 176.135 176.135 174.120 2.015 RESID 85 (F): CA 60.023 60.023 59.221 0.802 RESID 85 (F): CB 40.199 40.199 41.959 -1.760 RESID 85 (F): H 9.697 9.697 8.618 1.079 RESID 86 (F): N 111.641 111.641 111.207 0.434 RESID 86 (F): HA 5.132 5.132 4.942 0.190 RESID 86 (F): C 172.878 172.878 172.936 -0.058 RESID 86 (F): CA 57.755 57.755 56.090 1.665 RESID 86 (F): CB 41.420 41.420 41.381 0.039 RESID 86 (F): H 7.519 7.519 7.729 -0.210 RESID 87 (S): N 115.945 115.945 114.662 1.283 RESID 87 (S): HA 5.531 5.531 5.291 0.240 RESID 87 (S): C 172.950 172.950 173.117 -0.167 RESID 87 (S): CA 57.232 57.232 57.501 -0.269 RESID 87 (S): CB 66.926 66.926 66.967 -0.041 RESID 87 (S): H 9.398 9.398 9.325 0.073 RESID 88 (L): N 118.674 118.674 117.034 1.640 RESID 88 (L): HA 5.056 5.056 4.990 0.066 RESID 88 (L): C 175.519 175.519 175.247 0.272 RESID 88 (L): CA 54.930 54.930 53.856 1.074 RESID 88 (L): CB 44.255 44.255 45.084 -0.829 RESID 88 (L): H 9.123 9.123 8.984 0.139 RESID 89 (E): N 121.094 121.094 120.145 0.949 RESID 89 (E): HA 4.434 4.434 4.261 0.173 RESID 89 (E): C 177.285 177.285 177.668 -0.383 RESID 89 (E): CA 56.055 56.055 55.697 0.358 RESID 89 (E): CB 31.781 31.781 30.571 1.210 RESID 89 (E): H 8.915 8.915 8.708 0.207 RESID 90 (E): N 121.440 121.440 121.403 0.037 RESID 90 (E): HA 3.971 3.971 4.069 -0.098 RESID 90 (E): C 178.731 178.731 178.384 0.347 RESID 90 (E): CA 59.171 59.171 59.176 -0.005 RESID 90 (E): CB 29.604 29.604 29.332 0.272 RESID 90 (E): H 8.447 8.447 8.945 -0.498 RESID 91 (E): N 115.741 115.741 116.932 -1.191 RESID 91 (E): HA 4.169 4.169 4.187 -0.018 RESID 91 (E): C 176.817 176.817 177.170 -0.353 RESID 91 (E): CA 58.878 58.878 58.116 0.762 RESID 91 (E): CB 29.299 29.299 29.489 -0.190 RESID 91 (E): H 9.053 9.053 8.452 0.601 RESID 92 (V): N 117.758 117.758 117.904 -0.146 RESID 92 (V): HA 4.324 4.324 4.239 0.085 RESID 92 (V): C 175.784 175.784 176.997 -1.213 RESID 92 (V): CA 61.604 61.604 62.564 -0.960 RESID 92 (V): CB 33.306 33.306 32.635 0.671 RESID 92 (V): H 7.785 7.785 7.979 -0.194 RESID 93 (V): N 121.965 121.965 119.104 2.861 RESID 93 (V): HA 3.305 3.305 3.895 -0.590 RESID 93 (V): C 176.584 176.584 176.329 0.255 RESID 93 (V): CA 67.814 67.814 66.170 1.644 RESID 93 (V): CB 31.254 31.254 31.018 0.236 RESID 93 (V): H 7.630 7.630 7.590 0.040 RESID 94 (N): N 116.840 116.840 114.405 2.435 RESID 94 (N): HA 4.395 4.395 4.621 -0.226 RESID 94 (N): C 178.056 178.056 176.353 1.703 RESID 94 (N): CA 56.808 56.808 54.338 2.470 RESID 94 (N): CB 37.422 37.422 38.818 -1.396 RESID 94 (N): H 8.662 8.662 8.376 0.286 RESID 95 (N): N 119.903 119.903 119.993 -0.090 RESID 95 (N): HA 4.573 4.573 4.436 0.137 RESID 95 (N): C 176.018 176.018 177.128 -1.110 RESID 95 (N): CA 56.115 56.115 55.754 0.361 RESID 95 (N): CB 39.008 39.008 38.146 0.862 RESID 95 (N): H 8.364 8.364 7.767 0.597 RESID 96 (F): N 120.574 120.574 121.047 -0.473 RESID 96 (F): HA 3.436 3.436 4.265 -0.829 RESID 96 (F): C 175.391 175.391 177.008 -1.617 RESID 96 (F): CA 61.168 61.168 61.651 -0.483 RESID 96 (F): CB 39.263 39.263 39.211 0.052 RESID 96 (F): H 8.781 8.781 8.790 -0.009 RESID 97 (V): N 116.641 116.641 117.853 -1.212 RESID 97 (V): HA 3.078 3.078 3.256 -0.177 RESID 97 (V): C 177.328 177.328 177.684 -0.356 RESID 97 (V): CA 66.882 66.882 66.177 0.705 RESID 97 (V): CB 31.674 31.674 31.265 0.409 RESID 97 (V): H 8.112 8.112 8.170 -0.058 RESID 98 (K): N 118.744 118.744 119.345 -0.601 RESID 98 (K): HA 3.829 3.829 4.020 -0.191 RESID 98 (K): C 178.458 178.458 179.010 -0.552 RESID 98 (K): CA 59.464 59.464 59.639 -0.175 RESID 98 (K): CB 32.862 32.862 32.747 0.115 RESID 98 (K): H 7.205 7.205 7.433 -0.228 RESID 99 (V): N 117.524 117.524 115.873 1.651 RESID 99 (V): HA 3.542 3.542 4.012 -0.470 RESID 99 (V): C 179.869 179.869 177.560 2.309 RESID 99 (V): CA 65.258 65.258 65.025 0.233 RESID 99 (V): CB 30.946 30.946 30.924 0.022 RESID 99 (V): H 8.801 8.801 7.748 1.052 RESID 100 (M): N 118.084 118.084 117.635 0.449 RESID 100 (M): HA 4.363 4.363 4.400 -0.037 RESID 100 (M): C 173.419 173.419 175.592 -2.173 RESID 100 (M): CA 54.871 54.871 56.744 -1.873 RESID 100 (M): CB 30.403 30.403 32.286 -1.883 RESID 100 (M): H 7.936 7.936 7.985 -0.049 RESID 101 (T): N 98.633 98.633 108.009 -9.376 RESID 101 (T): HA 4.481 4.481 4.477 0.004 RESID 101 (T): C 175.633 175.633 175.292 0.341 RESID 101 (T): CA 61.276 61.276 62.883 -1.607 RESID 101 (T): CB 71.116 71.116 70.689 0.427 RESID 101 (T): H 6.872 6.872 7.636 -0.764 RESID 102 (E): N 116.446 116.446 120.721 -4.275 RESID 102 (E): HA 4.511 4.511 4.526 -0.015 RESID 102 (E): C 177.524 177.524 176.149 1.375 RESID 102 (E): CA 56.440 56.440 55.660 0.780 RESID 102 (E): CB 32.670 32.670 32.979 -0.309 RESID 102 (E): H 8.012 8.012 8.427 -0.415 RESID 103 (G): N 110.008 110.008 107.997 2.011 RESID 103 (G): C 172.048 172.048 174.085 -2.037 RESID 103 (G): CA 43.366 43.366 44.885 -1.519 RESID 103 (G): H 7.662 7.662 7.501 0.161 RESID 104 (G): N 108.338 108.338 107.367 0.971 RESID 104 (G): C 171.098 171.098 171.474 -0.376 RESID 104 (G): CA 44.777 44.777 44.887 -0.110 RESID 104 (G): H 7.945 7.945 7.813 0.132 RESID 105 (S): N 115.693 115.693 115.018 0.675 RESID 105 (S): HA 5.830 5.830 5.408 0.422 RESID 105 (S): C 173.498 173.498 173.207 0.291 RESID 105 (S): CA 56.368 56.368 57.329 -0.961 RESID 105 (S): CB 66.417 66.417 64.370 2.047 RESID 105 (S): H 8.380 8.380 7.796 0.584 RESID 106 (F): N 118.465 118.465 124.360 -5.895 RESID 106 (F): HA 4.910 4.910 4.936 -0.026 RESID 106 (F): C 171.435 171.435 174.078 -2.643 RESID 106 (F): CA 55.978 55.978 55.983 -0.005 RESID 106 (F): CB 41.362 41.362 43.269 -1.907 RESID 106 (F): H 8.668 8.668 8.242 0.426 RESID 107 (K): N 120.523 120.523 120.478 0.045 RESID 107 (K): HA 4.305 4.305 4.960 -0.655 RESID 107 (K): C 176.182 176.182 177.014 -0.832 RESID 107 (K): CA 55.728 55.728 55.613 0.115 RESID 107 (K): CB 33.773 33.773 33.643 0.130 RESID 107 (K): H 8.170 8.170 8.562 -0.392 RESID 108 (T): N 114.065 114.065 112.063 2.002 RESID 108 (T): HA 4.488 4.488 4.836 -0.348 RESID 108 (T): C 173.924 173.924 175.017 -1.093 RESID 108 (T): CA 60.806 60.806 59.678 1.128 RESID 108 (T): CB 70.606 70.606 72.896 -2.290 RESID 108 (T): H 7.717 7.717 8.428 -0.711 RESID 109 (S): N 117.669 117.669 117.098 0.571 RESID 109 (S): HA 4.538 4.538 4.287 0.251 RESID 109 (S): C 176.265 176.265 174.628 1.637 RESID 109 (S): CA 59.684 59.684 61.032 -1.348 RESID 109 (S): CB 62.627 62.627 63.644 -1.017 RESID 109 (S): H 9.025 9.025 8.540 0.485 RESID 110 (L): N 122.502 122.502 119.298 3.204 RESID 110 (L): HA 4.663 4.663 4.877 -0.214 RESID 110 (L): C 174.426 174.426 174.219 0.207 RESID 110 (L): CA 54.712 54.712 54.459 0.253 RESID 110 (L): CB 46.991 46.991 46.999 -0.008 RESID 110 (L): H 7.206 7.206 7.734 -0.528 RESID 111 (Y): N 122.846 122.846 121.558 1.288 RESID 111 (Y): HA 4.512 4.512 4.975 -0.463 RESID 111 (Y): C 173.016 173.016 174.095 -1.079 RESID 111 (Y): CA 58.230 58.230 57.099 1.131 RESID 111 (Y): CB 41.621 41.621 40.417 1.204 RESID 111 (Y): H 8.464 8.464 8.186 0.278 RESID 112 (Y): N 124.215 124.215 127.534 -3.319 RESID 112 (Y): HA 4.479 4.479 4.462 0.017 RESID 112 (Y): C 176.308 176.308 176.443 -0.135 RESID 112 (Y): CA 58.645 58.645 59.035 -0.390 RESID 112 (Y): CB 40.248 40.248 39.528 0.720 RESID 112 (Y): H 7.800 7.800 8.608 -0.808 RESID 113 (G): N 105.222 105.222 106.033 -0.811 RESID 113 (G): C 171.965 171.965 173.621 -1.656 RESID 113 (G): CA 45.855 45.855 44.251 1.604 RESID 113 (G): H 6.798 6.798 7.452 -0.654 RESID 114 (Y): N 121.683 121.683 121.391 0.292 RESID 114 (Y): HA 4.847 4.847 4.553 0.294 RESID 114 (Y): C 175.281 175.281 177.524 -2.243 RESID 114 (Y): CA 55.035 55.035 57.767 -2.732 RESID 114 (Y): CB 40.789 40.789 39.939 0.850 RESID 114 (Y): H 8.778 8.778 9.039 -0.261 RESID 115 (K): N 119.987 119.987 125.713 -5.726 RESID 115 (K): HA 3.708 3.708 3.856 -0.148 RESID 115 (K): C 175.405 175.405 176.869 -1.464 RESID 115 (K): CA 58.829 58.829 58.207 0.622 RESID 115 (K): CB 33.096 33.096 31.941 1.155 RESID 115 (K): H 5.401 5.401 8.529 -3.128 RESID 116 (E): N 117.051 117.051 116.254 0.797 RESID 116 (E): HA 4.346 4.346 4.146 0.200 RESID 116 (E): C 176.393 176.393 176.330 0.063 RESID 116 (E): CA 56.627 56.627 56.920 -0.293 RESID 116 (E): CB 29.883 29.883 29.649 0.234 RESID 116 (E): H 7.583 7.583 7.472 0.111 RESID 117 (E): N 120.060 120.060 117.670 2.390 RESID 117 (E): C 178.366 178.366 176.214 2.152 RESID 117 (E): CA 57.015 57.015 57.127 -0.112 RESID 117 (E): CB 32.376 32.376 30.411 1.965 RESID 117 (E): H 8.047 8.047 7.774 0.273 RESID 118 (Q): N 121.938 121.938 119.044 2.894 RESID 118 (Q): HA 3.957 3.957 4.448 -0.491 RESID 118 (Q): C 177.462 177.462 177.265 0.197 RESID 118 (Q): CA 59.145 59.145 57.283 1.862 RESID 118 (Q): CB 28.005 28.005 30.299 -2.293 RESID 118 (Q): H 8.911 8.911 9.011 -0.100 RESID 119 (S): N 113.126 113.126 115.319 -2.193 RESID 119 (S): HA 4.057 4.057 4.670 -0.613 RESID 119 (S): C 175.998 175.998 175.448 0.550 RESID 119 (S): CA 59.581 59.581 59.120 0.461 RESID 119 (S): CB 64.139 64.139 64.261 -0.122 RESID 119 (S): H 8.433 8.433 8.826 -0.393 RESID 120 (V): N 123.203 123.203 122.613 0.590 RESID 120 (V): HA 4.023 4.023 3.978 0.045 RESID 120 (V): C 175.262 175.262 176.993 -1.731 RESID 120 (V): CA 65.339 65.339 65.720 -0.381 RESID 120 (V): CB 32.011 32.011 31.843 0.168 RESID 120 (V): H 7.206 7.206 8.162 -0.956 RESID 121 (I): N 117.668 117.668 119.884 -2.216 RESID 121 (I): HA 4.016 4.016 3.924 0.092 RESID 121 (I): C 177.206 177.206 177.041 0.165 RESID 121 (I): CA 63.076 63.076 63.915 -0.839 RESID 121 (I): CB 37.180 37.180 38.325 -1.145 RESID 121 (I): H 7.088 7.088 8.203 -1.115 RESID 122 (N): N 114.907 114.907 115.340 -0.433 RESID 122 (N): HA 4.958 4.958 4.880 0.078 RESID 122 (N): C 176.159 176.159 175.843 0.316 RESID 122 (N): CA 54.155 54.155 53.272 0.883 RESID 122 (N): CB 41.071 41.071 41.262 -0.191 RESID 122 (N): H 8.628 8.628 7.809 0.819 RESID 123 (G): N 110.203 110.203 109.794 0.409 RESID 123 (G): C 173.332 173.332 172.986 0.346 RESID 123 (G): CA 44.598 44.598 44.658 -0.060 RESID 123 (G): H 8.201 8.201 8.418 -0.217 RESID 124 (I): N 117.657 117.657 121.975 -4.318 RESID 124 (I): HA 4.391 4.391 4.205 0.186 RESID 124 (I): C 175.895 175.895 175.356 0.539 RESID 124 (I): CA 59.987 59.987 60.227 -0.240 RESID 124 (I): CB 41.246 41.246 39.202 2.044 RESID 124 (I): H 8.697 8.697 7.845 0.852 RESID 125 (Q): N 125.464 125.464 127.044 -1.580 RESID 125 (Q): HA 4.716 4.716 4.392 0.324 RESID 125 (Q): C 176.524 176.524 176.322 0.202 RESID 125 (Q): CA 55.350 55.350 56.463 -1.113 RESID 125 (Q): CB 30.532 30.532 29.281 1.251 RESID 125 (Q): H 8.692 8.692 8.623 0.069 RESID 126 (N): N 116.781 116.781 115.021 1.760 RESID 126 (N): HA 4.782 4.782 4.349 0.433 RESID 126 (N): C 174.174 174.174 174.682 -0.508 RESID 126 (N): CA 54.159 54.159 54.326 -0.167 RESID 126 (N): CB 37.012 37.012 37.187 -0.175 RESID 126 (N): H 7.926 7.926 8.505 -0.579 RESID 127 (K): N 118.761 118.761 121.329 -2.568 RESID 127 (K): HA 4.025 4.025 4.105 -0.080 RESID 127 (K): C 176.391 176.391 176.072 0.319 RESID 127 (K): CA 56.058 56.058 56.394 -0.336 RESID 127 (K): CB 33.075 33.075 32.911 0.164 RESID 127 (K): H 7.157 7.157 7.371 -0.214 RESID 128 (E): N 132.000 132.000 127.292 4.708 RESID 128 (E): HA 4.391 4.391 4.205 0.186 RESID 128 (E): C 174.446 174.446 175.396 -0.950 RESID 128 (E): CA 56.031 56.031 57.029 -0.998 RESID 128 (E): CB 30.573 30.573 30.196 0.377 RESID 128 (E): H 8.981 8.981 8.619 0.362 RESID 129 (I): N 129.425 129.425 127.825 1.600 RESID 129 (I): HA 4.120 4.120 4.275 -0.155 RESID 129 (I): C 173.679 173.679 174.470 -0.791 RESID 129 (I): CA 58.593 58.593 58.566 0.027 RESID 129 (I): CB 36.372 36.372 39.005 -2.633 RESID 129 (I): H 8.605 8.605 8.788 -0.183 RESID 130 (I): N 126.991 126.991 128.567 -1.576 RESID 130 (I): HA 4.685 4.685 4.482 0.203 RESID 130 (I): C 176.952 176.952 176.103 0.849 RESID 130 (I): CA 59.918 59.918 60.028 -0.110 RESID 130 (I): CB 39.603 39.603 37.971 1.632 RESID 130 (I): H 8.333 8.333 8.859 -0.526 RESID 131 (T): N 118.698 118.698 119.574 -0.876 RESID 131 (T): HA 5.903 5.903 5.254 0.649 RESID 131 (T): C 174.733 174.733 174.825 -0.092 RESID 131 (T): CA 58.391 58.391 60.595 -2.204 RESID 131 (T): CB 71.169 71.169 70.091 1.078 RESID 131 (T): H 9.556 9.556 8.641 0.915 RESID 132 (K): N 119.340 119.340 120.879 -1.539 RESID 132 (K): HA 4.711 4.711 4.720 -0.009 RESID 132 (K): C 174.454 174.454 174.440 0.014 RESID 132 (K): CA 54.841 54.841 55.097 -0.256 RESID 132 (K): CB 36.059 36.059 35.682 0.377 RESID 132 (K): H 8.986 8.986 8.794 0.192 RESID 133 (I): N 122.404 122.404 124.527 -2.123 RESID 133 (I): HA 5.053 5.053 4.717 0.336 RESID 133 (I): C 176.527 176.527 176.289 0.238 RESID 133 (I): CA 61.252 61.252 61.416 -0.164 RESID 133 (I): CB 38.328 38.328 38.591 -0.263 RESID 133 (I): H 8.560 8.560 8.681 -0.121 RESID 134 (E): N 128.438 128.438 128.382 0.056 RESID 134 (E): HA 4.727 4.727 4.627 0.100 RESID 134 (E): C 174.467 174.467 175.412 -0.945 RESID 134 (E): CA 54.922 54.922 54.970 -0.048 RESID 134 (E): CB 34.668 34.668 33.201 1.467 RESID 134 (E): H 9.412 9.412 8.829 0.583 RESID 135 (K): N 123.027 123.027 126.507 -3.480 RESID 135 (K): HA 4.957 4.957 4.551 0.406 RESID 135 (K): C 176.433 176.433 176.433 0.000 RESID 135 (K): CA 55.789 55.789 56.573 -0.784 RESID 135 (K): CB 33.535 33.535 31.903 1.632 RESID 135 (K): H 8.790 8.790 8.785 0.005 RESID 136 (I): N 125.979 125.979 128.051 -2.072 RESID 136 (I): HA 4.059 4.059 4.151 -0.092 RESID 136 (I): C 175.979 175.979 175.636 0.343 RESID 136 (I): CA 61.403 61.403 61.027 0.376 RESID 136 (I): CB 39.308 39.308 37.032 2.276 RESID 136 (I): H 9.023 9.023 8.877 0.146 RESID 137 (D): N 128.442 128.442 127.254 1.188 RESID 137 (D): HA 4.285 4.285 4.378 -0.093 RESID 137 (D): C 176.425 176.425 176.342 0.083 RESID 137 (D): CA 55.459 55.459 55.421 0.038 RESID 137 (D): CB 39.833 39.833 40.117 -0.284 RESID 137 (D): H 9.394 9.394 9.266 0.128 RESID 138 (G): N 102.670 102.670 103.769 -1.099 RESID 138 (G): C 173.883 173.883 174.518 -0.635 RESID 138 (G): CA 45.635 45.635 44.945 0.690 RESID 138 (G): H 8.532 8.532 8.098 0.434 RESID 139 (T): N 118.157 118.157 120.290 -2.133 RESID 139 (T): HA 4.536 4.536 4.323 0.213 RESID 139 (T): C 172.950 172.950 173.804 -0.854 RESID 139 (T): CA 61.600 61.600 63.265 -1.665 RESID 139 (T): CB 71.414 71.414 69.467 1.947 RESID 139 (T): H 7.813 7.813 7.783 0.030 RESID 140 (E): N 123.684 123.684 127.536 -3.852 RESID 140 (E): HA 4.419 4.419 4.301 0.118 RESID 140 (E): C 175.667 175.667 175.349 0.318 RESID 140 (E): CA 57.859 57.859 56.985 0.874 RESID 140 (E): CB 31.315 31.315 29.783 1.532 RESID 140 (E): H 8.806 8.806 8.862 -0.056 RESID 141 (Y): N 123.889 123.889 123.699 0.190 RESID 141 (Y): HA 4.773 4.773 5.242 -0.469 RESID 141 (Y): C 174.941 174.941 175.426 -0.485 RESID 141 (Y): CA 57.473 57.473 57.491 -0.018 RESID 141 (Y): CB 41.317 41.317 42.087 -0.770 RESID 141 (Y): H 9.458 9.458 9.046 0.412 RESID 142 (I): N 122.580 122.580 120.933 1.647 RESID 142 (I): HA 4.879 4.879 5.105 -0.226 RESID 142 (I): C 175.246 175.246 174.402 0.844 RESID 142 (I): CA 57.969 57.969 58.831 -0.862 RESID 142 (I): CB 37.954 37.954 42.222 -4.268 RESID 142 (I): H 9.181 9.181 9.163 0.018 RESID 143 (T): N 118.894 118.894 120.546 -1.652 RESID 143 (T): HA 5.959 5.959 5.044 0.915 RESID 143 (T): C 174.140 174.140 173.252 0.888 RESID 143 (T): CA 58.448 58.448 59.338 -0.890 RESID 143 (T): CB 71.840 71.840 71.772 0.068 RESID 143 (T): H 9.312 9.312 9.054 0.258 RESID 144 (F): N 113.633 113.633 117.012 -3.379 RESID 144 (F): HA 5.289 5.289 5.362 -0.073 RESID 144 (F): C 173.728 173.728 174.287 -0.559 RESID 144 (F): CA 56.725 56.725 56.102 0.623 RESID 144 (F): CB 41.335 41.335 41.374 -0.039 RESID 144 (F): H 8.548 8.548 7.540 1.008 RESID 145 (S): N 114.684 114.684 119.184 -4.500 RESID 145 (S): HA 5.515 5.515 4.724 0.791 RESID 145 (S): C 174.934 174.934 174.904 0.030 RESID 145 (S): CA 57.356 57.356 58.529 -1.173 RESID 145 (S): CB 65.118 65.118 63.887 1.231 RESID 145 (S): H 8.425 8.425 8.578 -0.153 RESID 146 (G): N 111.303 111.303 113.299 -1.996 RESID 146 (G): C 173.182 173.182 173.552 -0.370 RESID 146 (G): CA 43.956 43.956 43.745 0.211 RESID 146 (G): H 9.069 9.069 9.034 0.035 RESID 147 (D): N 127.236 127.236 119.108 8.128 RESID 147 (D): HA 4.932 4.932 4.612 0.320 RESID 147 (D): C 175.280 175.280 176.043 -0.763 RESID 147 (D): CA 52.141 52.141 53.920 -1.779 RESID 147 (D): CB 45.216 45.216 41.605 3.611 RESID 147 (D): H 10.227 10.227 8.217 2.010 RESID 148 (K): N 118.854 118.854 120.130 -1.276 RESID 148 (K): HA 4.443 4.443 4.739 -0.296 RESID 148 (K): C 176.246 176.246 176.250 -0.004 RESID 148 (K): CA 56.733 56.733 55.309 1.424 RESID 148 (K): CB 33.737 33.737 32.178 1.559 RESID 148 (K): H 8.313 8.313 8.509 -0.196 RESID 149 (I): N 122.932 122.932 120.394 2.538 RESID 149 (I): HA 4.291 4.291 4.109 0.182 RESID 149 (I): C 177.632 177.632 176.678 0.954 RESID 149 (I): CA 59.410 59.410 60.743 -1.333 RESID 149 (I): CB 37.690 37.690 38.701 -1.011 RESID 149 (I): H 8.252 8.252 7.822 0.430 RESID 150 (K): N 128.757 128.757 123.303 5.454 RESID 150 (K): HA 3.986 3.986 4.248 -0.262 RESID 150 (K): C 176.862 176.862 178.442 -1.580 RESID 150 (K): CA 58.351 58.351 58.285 0.066 RESID 150 (K): CB 32.996 32.996 32.682 0.314 RESID 150 (K): H 8.880 8.880 8.867 0.013 RESID 151 (N): N 117.661 117.661 118.384 -0.723 RESID 151 (N): HA 4.463 4.463 4.534 -0.071 RESID 151 (N): C 174.654 174.654 176.831 -2.177 RESID 151 (N): CA 54.591 54.591 55.423 -0.832 RESID 151 (N): CB 37.578 37.578 38.249 -0.671 RESID 151 (N): H 9.036 9.036 8.627 0.409 RESID 152 (S): N 112.891 112.891 112.934 -0.043 RESID 152 (S): HA 4.697 4.697 4.405 0.292 RESID 152 (S): C 175.168 175.168 174.867 0.301 RESID 152 (S): CA 57.309 57.309 59.055 -1.746 RESID 152 (S): CB 64.910 64.910 63.587 1.323 RESID 152 (S): H 7.879 7.879 8.063 -0.184 RESID 153 (G): N 112.014 112.014 108.382 3.632 RESID 153 (G): C 174.526 174.526 172.685 1.841 RESID 153 (G): CA 46.764 46.764 45.294 1.470 RESID 153 (G): H 8.666 8.666 7.937 0.729 RESID 154 (D): N 120.149 120.149 119.919 0.230 RESID 154 (D): HA 4.523 4.523 4.733 -0.210 RESID 154 (D): C 175.522 175.522 176.120 -0.598 RESID 154 (D): CA 54.241 54.241 53.199 1.042 RESID 154 (D): CB 40.872 40.872 41.211 -0.339 RESID 154 (D): H 8.466 8.466 8.472 -0.006 RESID 155 (K): N 120.808 120.808 119.840 0.968 RESID 155 (K): HA 4.328 4.328 4.515 -0.187 RESID 155 (K): C 175.608 175.608 175.638 -0.030 RESID 155 (K): CA 56.149 56.149 55.336 0.813 RESID 155 (K): CB 33.722 33.722 33.083 0.639 RESID 155 (K): H 7.734 7.734 8.103 -0.369 RESID 156 (V): N 116.562 116.562 113.709 2.853 RESID 156 (V): HA 4.750 4.750 4.836 -0.086 RESID 156 (V): C 175.889 175.889 175.709 0.180 RESID 156 (V): CA 59.173 59.173 59.083 0.090 RESID 156 (V): CB 34.912 34.912 33.235 1.677 RESID 156 (V): H 7.950 7.950 8.265 -0.315 RESID 157 (A): N 125.977 125.977 129.155 -3.178 RESID 157 (A): HA 4.167 4.167 4.199 -0.032 RESID 157 (A): C 176.522 176.522 176.105 0.417 RESID 157 (A): CA 52.288 52.288 52.960 -0.672 RESID 157 (A): CB 20.406 20.406 19.418 0.988 RESID 157 (A): H 7.906 7.906 8.947 -1.041 RESID 158 (E): N 120.197 120.197 123.306 -3.109 RESID 158 (E): HA 4.903 4.903 5.423 -0.520 RESID 158 (E): C 173.637 173.637 175.367 -1.730 RESID 158 (E): CA 56.047 56.047 54.465 1.582 RESID 158 (E): CB 35.003 35.003 34.280 0.723 RESID 158 (E): H 7.937 7.937 8.291 -0.354 RESID 159 (Y): N 118.334 118.334 120.640 -2.306 RESID 159 (Y): HA 5.565 5.565 5.347 0.218 RESID 159 (Y): C 174.450 174.450 173.947 0.503 RESID 159 (Y): CA 57.720 57.720 56.547 1.173 RESID 159 (Y): CB 43.959 43.959 43.604 0.355 RESID 159 (Y): H 8.459 8.459 7.774 0.685 RESID 160 (A): N 118.556 118.556 120.910 -2.354 RESID 160 (A): HA 5.504 5.504 5.235 0.269 RESID 160 (A): C 176.345 176.345 175.236 1.109 RESID 160 (A): CA 50.694 50.694 50.668 0.026 RESID 160 (A): CB 22.957 22.957 21.959 0.999 RESID 160 (A): H 8.280 8.280 8.858 -0.578 RESID 161 (I): N 120.632 120.632 122.292 -1.660 RESID 161 (I): HA 4.499 4.499 4.682 -0.183 RESID 161 (I): C 174.583 174.583 175.710 -1.127 RESID 161 (I): CA 60.379 60.379 59.904 0.475 RESID 161 (I): CB 43.741 43.741 42.755 0.986 RESID 161 (I): H 9.219 9.219 8.968 0.251 RESID 162 (S): N 124.538 124.538 122.646 1.892 RESID 162 (S): HA 3.306 3.306 3.692 -0.386 RESID 162 (S): C 175.098 175.098 175.497 -0.399 RESID 162 (S): CA 59.065 59.065 58.301 0.764 RESID 162 (S): CB 62.811 62.811 62.323 0.488 RESID 162 (S): H 9.562 9.562 8.832 0.730 RESID 163 (L): N 130.239 130.239 128.387 1.852 RESID 163 (L): HA 4.091 4.091 4.023 0.068 RESID 163 (L): C 178.459 178.459 178.014 0.445 RESID 163 (L): CA 57.766 57.766 57.766 0.000 RESID 163 (L): CB 42.654 42.654 41.975 0.679 RESID 163 (L): H 8.248 8.248 8.126 0.122 RESID 164 (E): N 118.517 118.517 117.271 1.246 RESID 164 (E): HA 3.839 3.839 3.995 -0.156 RESID 164 (E): C 179.254 179.254 178.805 0.449 RESID 164 (E): CA 59.285 59.285 59.161 0.124 RESID 164 (E): CB 29.291 29.291 29.132 0.159 RESID 164 (E): H 8.652 8.652 7.809 0.843 RESID 165 (E): N 117.450 117.450 118.626 -1.176 RESID 165 (E): HA 3.904 3.904 4.187 -0.283 RESID 165 (E): C 179.324 179.324 178.808 0.516 RESID 165 (E): CA 59.294 59.294 57.709 1.585 RESID 165 (E): CB 30.232 30.232 30.049 0.183 RESID 165 (E): H 7.339 7.339 7.633 -0.294 RESID 166 (L): N 120.525 120.525 120.637 -0.112 RESID 166 (L): HA 3.781 3.781 4.133 -0.352 RESID 166 (L): C 178.581 178.581 179.244 -0.663 RESID 166 (L): CA 58.558 58.558 57.921 0.637 RESID 166 (L): CB 41.547 41.547 41.941 -0.394 RESID 166 (L): H 7.582 7.582 8.072 -0.490 RESID 167 (K): N 118.242 118.242 118.242 0.000 RESID 167 (K): HA 3.701 3.701 3.837 -0.136 RESID 167 (K): C 178.673 178.673 178.491 0.182 RESID 167 (K): CA 60.131 60.131 59.610 0.521 RESID 167 (K): CB 32.475 32.475 31.991 0.484 RESID 167 (K): H 8.759 8.759 8.006 0.753 RESID 168 (K): N 115.185 115.185 117.315 -2.130 RESID 168 (K): HA 3.900 3.900 4.046 -0.146 RESID 168 (K): C 176.750 176.750 177.679 -0.929 RESID 168 (K): CA 58.332 58.332 58.326 0.006 RESID 168 (K): CB 32.509 32.509 32.271 0.238 RESID 168 (K): H 7.492 7.492 7.554 -0.062 RESID 169 (N): N 113.491 113.491 113.664 -0.173 RESID 169 (N): HA 4.272 4.272 4.547 -0.275 RESID 169 (N): C 174.680 174.680 175.610 -0.930 RESID 169 (N): CA 54.678 54.678 53.410 1.268 RESID 169 (N): CB 40.335 40.335 38.700 1.635 RESID 169 (N): H 6.740 6.740 7.769 -1.029 RESID 170 (L): N 119.584 119.584 119.872 -0.288 RESID 170 (L): HA 4.107 4.107 4.403 -0.296 RESID 170 (L): C 173.992 173.992 176.668 -2.676 RESID 170 (L): CA 54.219 54.219 55.854 -1.635 RESID 170 (L): CB 41.488 41.488 42.758 -1.270 RESID 170 (L): H 7.686 7.686 7.453 0.233 N HA C CA CB H RESID 23 (H): -0.334 -0.870 0.368 2.033 0.736 0.021 RESID 24 (T): 2.788 -0.209 -0.197 -0.025 -0.904 0.586 RESID 25 (S): -0.599 0.372 0.737 -0.083 1.537 -0.190 RESID 26 (Y): 1.846 0.156 -0.031 0.594 -0.301 0.567 RESID 27 (D): 1.615 -0.094 1.565 0.982 -1.066 -0.284 RESID 28 (E): -0.017 -0.251 0.108 0.711 -0.227 -0.132 RESID 29 (Q): -1.805 0.020 0.195 0.637 -0.293 -0.193 RESID 30 (S): -1.915 -0.014 -0.076 0.108 0.230 -0.252 RESID 31 (S): -3.558 -0.084 -0.429 0.023 -0.204 -0.188 RESID 32 (G): 0.338 ----- 0.435 -0.184 ----- -0.141 RESID 33 (E): 2.166 -0.282 1.915 0.852 -0.249 0.268 RESID 34 (S): 1.268 -0.244 1.480 0.699 -0.452 0.206 RESID 35 (K): -0.492 -0.111 -0.536 -0.371 1.277 -0.048 RESID 36 (V): 0.549 -0.438 0.497 2.236 2.308 -0.411 RESID 37 (K): 4.355 0.021 -0.278 -0.784 0.008 0.702 RESID 38 (K): 2.815 -0.314 1.210 0.768 -0.501 0.127 RESID 39 (I): 1.790 -0.058 -1.131 1.103 -2.236 0.277 RESID 40 (E): 4.683 0.396 -1.536 -2.256 2.163 0.856 RESID 41 (F): 2.284 0.129 -4.114 -0.253 0.818 0.633 RESID 42 (S): 0.418 -0.025 0.829 -0.457 0.983 0.738 RESID 43 (K): 3.689 0.433 0.230 0.894 -1.377 0.904 RESID 44 (F): 5.525 0.015 -1.321 -0.456 0.176 0.104 RESID 45 (T): -1.177 0.140 -0.084 -0.766 -0.503 0.192 RESID 46 (V): 0.208 0.140 -0.314 -0.568 0.856 0.522 RESID 47 (K): 1.220 0.522 0.360 -0.991 -0.161 0.187 RESID 48 (I): -0.791 0.435 -0.063 -1.250 1.262 0.799 RESID 49 (K): 0.750 0.032 0.786 1.015 0.879 0.368 RESID 50 (N): -0.584 0.487 -0.130 -0.728 -0.082 -0.038 RESID 51 (K): -0.238 -0.012 0.579 -0.555 0.723 -0.848 RESID 52 (D): -1.726 -0.084 0.375 -2.248 -0.994 0.186 RESID 53 (K): -3.415 -0.038 -0.205 -0.105 -0.426 -0.374 RESID 54 (S): 1.769 0.056 -0.916 0.564 0.265 0.299 RESID 55 (G): 0.634 ----- 0.617 0.098 ----- 0.182 RESID 56 (N): 4.079 0.124 0.929 0.880 -0.489 0.446 RESID 57 (W): 0.710 -0.129 0.324 0.422 0.355 0.345 RESID 58 (T): -0.589 -0.084 -0.490 -0.077 0.025 0.439 RESID 59 (D): -1.299 0.006 -0.053 1.802 -0.913 -0.094 RESID 60 (L): 1.432 -0.030 -0.057 1.417 -1.318 0.377 RESID 61 (G): -2.031 ----- -0.907 1.051 ----- -0.160 RESID 62 (D): 3.657 0.046 -0.754 -0.537 -0.977 0.568 RESID 63 (L): 1.232 0.295 -0.850 -0.830 0.041 0.703 RESID 64 (V): -0.986 0.246 0.215 -1.103 2.389 0.326 RESID 65 (V): 0.683 0.059 -1.220 0.219 1.534 0.382 RESID 66 (R): -4.392 0.714 -0.474 -0.747 2.757 -0.364 RESID 67 (K): -1.897 0.090 -0.024 0.473 -0.201 0.368 RESID 68 (E): 3.751 0.459 -1.349 -1.837 1.934 0.323 RESID 69 (E): 1.043 -0.276 0.791 0.825 -0.891 0.082 RESID 70 (N): -3.874 -0.066 -0.206 -0.407 0.779 0.010 RESID 71 (G): -2.254 ----- 0.827 0.108 ----- -0.391 RESID 72 (I): 0.642 0.261 -0.256 -0.588 1.589 0.172 RESID 73 (D): 1.208 0.150 0.308 0.634 0.197 -0.100 RESID 74 (T): -2.895 0.410 -0.030 -0.612 -0.320 -0.362 RESID 75 (G): 2.412 ----- -1.244 -0.389 ----- 0.746 RESID 76 (L): -0.201 0.247 -0.347 -1.192 1.802 0.003 RESID 77 (N): 0.870 0.661 0.096 -1.122 -0.306 0.190 RESID 78 (A): 4.077 0.275 -0.660 -0.396 3.986 0.368 RESID 79 (G): 2.503 ----- 0.078 1.296 ----- 0.781 RESID 80 (G): 1.708 ----- 0.533 0.018 ----- 0.790 RESID 81 (H): 1.447 -0.110 -0.776 1.072 2.876 0.021 RESID 82 (S): 4.921 0.725 -0.777 -1.534 0.287 0.166 RESID 83 (A): 0.128 -0.010 0.373 -0.474 1.462 -0.686 RESID 84 (T): 0.329 -0.096 -1.335 0.734 0.499 -0.029 RESID 85 (F): 5.743 0.368 2.015 0.802 -1.760 1.079 RESID 86 (F): 0.434 0.190 -0.058 1.665 0.039 -0.210 RESID 87 (S): 1.283 0.240 -0.167 -0.269 -0.041 0.073 RESID 88 (L): 1.640 0.066 0.272 1.074 -0.829 0.139 RESID 89 (E): 0.949 0.173 -0.383 0.358 1.210 0.207 RESID 90 (E): 0.037 -0.098 0.347 -0.005 0.272 -0.498 RESID 91 (E): -1.191 -0.018 -0.353 0.762 -0.190 0.601 RESID 92 (V): -0.146 0.085 -1.213 -0.960 0.671 -0.194 RESID 93 (V): 2.861 -0.590 0.255 1.644 0.236 0.040 RESID 94 (N): 2.435 -0.226 1.703 2.470 -1.396 0.286 RESID 95 (N): -0.090 0.137 -1.110 0.361 0.862 0.597 RESID 96 (F): -0.473 -0.829 -1.617 -0.483 0.052 -0.009 RESID 97 (V): -1.212 -0.177 -0.356 0.705 0.409 -0.058 RESID 98 (K): -0.601 -0.191 -0.552 -0.175 0.115 -0.228 RESID 99 (V): 1.651 -0.470 2.309 0.233 0.022 1.052 RESID 100 (M): 0.449 -0.037 -2.173 -1.873 -1.883 -0.049 RESID 101 (T): -9.376 0.004 0.341 -1.607 0.427 -0.764 RESID 102 (E): -4.275 -0.015 1.375 0.780 -0.309 -0.415 RESID 103 (G): 2.011 ----- -2.037 -1.519 ----- 0.161 RESID 104 (G): 0.971 ----- -0.376 -0.110 ----- 0.132 RESID 105 (S): 0.675 0.422 0.291 -0.961 2.047 0.584 RESID 106 (F): -5.895 -0.026 -2.643 -0.005 -1.907 0.426 RESID 107 (K): 0.045 -0.655 -0.832 0.115 0.130 -0.392 RESID 108 (T): 2.002 -0.348 -1.093 1.128 -2.290 -0.711 RESID 109 (S): 0.571 0.251 1.637 -1.348 -1.017 0.485 RESID 110 (L): 3.204 -0.214 0.207 0.253 -0.008 -0.528 RESID 111 (Y): 1.288 -0.463 -1.079 1.131 1.204 0.278 RESID 112 (Y): -3.319 0.017 -0.135 -0.390 0.720 -0.808 RESID 113 (G): -0.811 ----- -1.656 1.604 ----- -0.654 RESID 114 (Y): 0.292 0.294 -2.243 -2.732 0.850 -0.261 RESID 115 (K): -5.726 -0.148 -1.464 0.622 1.155 -3.128 RESID 116 (E): 0.797 0.200 0.063 -0.293 0.234 0.111 RESID 117 (E): 2.390 ----- 2.152 -0.112 1.965 0.273 RESID 118 (Q): 2.894 -0.491 0.197 1.862 -2.293 -0.100 RESID 119 (S): -2.193 -0.613 0.550 0.461 -0.122 -0.393 RESID 120 (V): 0.590 0.045 -1.731 -0.381 0.168 -0.956 RESID 121 (I): -2.216 0.092 0.165 -0.839 -1.145 -1.115 RESID 122 (N): -0.433 0.078 0.316 0.883 -0.191 0.819 RESID 123 (G): 0.409 ----- 0.346 -0.060 ----- -0.217 RESID 124 (I): -4.318 0.186 0.539 -0.240 2.044 0.852 RESID 125 (Q): -1.580 0.324 0.202 -1.113 1.251 0.069 RESID 126 (N): 1.760 0.433 -0.508 -0.167 -0.175 -0.579 RESID 127 (K): -2.568 -0.080 0.319 -0.336 0.164 -0.214 RESID 128 (E): 4.708 0.186 -0.950 -0.998 0.377 0.362 RESID 129 (I): 1.600 -0.155 -0.791 0.027 -2.633 -0.183 RESID 130 (I): -1.576 0.203 0.849 -0.110 1.632 -0.526 RESID 131 (T): -0.876 0.649 -0.092 -2.204 1.078 0.915 RESID 132 (K): -1.539 -0.009 0.014 -0.256 0.377 0.192 RESID 133 (I): -2.123 0.336 0.238 -0.164 -0.263 -0.121 RESID 134 (E): 0.056 0.100 -0.945 -0.048 1.467 0.583 RESID 135 (K): -3.480 0.406 0.000 -0.784 1.632 0.005 RESID 136 (I): -2.072 -0.092 0.343 0.376 2.276 0.146 RESID 137 (D): 1.188 -0.093 0.083 0.038 -0.284 0.128 RESID 138 (G): -1.099 ----- -0.635 0.690 ----- 0.434 RESID 139 (T): -2.133 0.213 -0.854 -1.665 1.947 0.030 RESID 140 (E): -3.852 0.118 0.318 0.874 1.532 -0.056 RESID 141 (Y): 0.190 -0.469 -0.485 -0.018 -0.770 0.412 RESID 142 (I): 1.647 -0.226 0.844 -0.862 -4.268 0.018 RESID 143 (T): -1.652 0.915 0.888 -0.890 0.068 0.258 RESID 144 (F): -3.379 -0.073 -0.559 0.623 -0.039 1.008 RESID 145 (S): -4.500 0.791 0.030 -1.173 1.231 -0.153 RESID 146 (G): -1.996 ----- -0.370 0.211 ----- 0.035 RESID 147 (D): 8.128 0.320 -0.763 -1.779 3.611 2.010 RESID 148 (K): -1.276 -0.296 -0.004 1.424 1.559 -0.196 RESID 149 (I): 2.538 0.182 0.954 -1.333 -1.011 0.430 RESID 150 (K): 5.454 -0.262 -1.580 0.066 0.314 0.013 RESID 151 (N): -0.723 -0.071 -2.177 -0.832 -0.671 0.409 RESID 152 (S): -0.043 0.292 0.301 -1.746 1.323 -0.184 RESID 153 (G): 3.632 ----- 1.841 1.470 ----- 0.729 RESID 154 (D): 0.230 -0.210 -0.598 1.042 -0.339 -0.006 RESID 155 (K): 0.968 -0.187 -0.030 0.813 0.639 -0.369 RESID 156 (V): 2.853 -0.086 0.180 0.090 1.677 -0.315 RESID 157 (A): -3.178 -0.032 0.417 -0.672 0.988 -1.041 RESID 158 (E): -3.109 -0.520 -1.730 1.582 0.723 -0.354 RESID 159 (Y): -2.306 0.218 0.503 1.173 0.355 0.685 RESID 160 (A): -2.354 0.269 1.109 0.026 0.999 -0.578 RESID 161 (I): -1.660 -0.183 -1.127 0.475 0.986 0.251 RESID 162 (S): 1.892 -0.386 -0.399 0.764 0.488 0.730 RESID 163 (L): 1.852 0.068 0.445 0.000 0.679 0.122 RESID 164 (E): 1.246 -0.156 0.449 0.124 0.159 0.843 RESID 165 (E): -1.176 -0.283 0.516 1.585 0.183 -0.294 RESID 166 (L): -0.112 -0.352 -0.663 0.637 -0.394 -0.490 RESID 167 (K): 0.000 -0.136 0.182 0.521 0.484 0.753 RESID 168 (K): -2.130 -0.146 -0.929 0.006 0.238 -0.062 RESID 169 (N): -0.173 -0.275 -0.930 1.268 1.635 -1.029 RESID 170 (L): -0.288 -0.296 -2.676 -1.635 -1.270 0.233 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 149 Average Difference: -0.138 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 162 Average Difference: -0.039 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 149 Average Difference: 0.150 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 149 Average Difference: -0.010 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 135 Average Difference: -0.316 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 149 Average Difference: -0.083 +/- 0.554 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 22 (I): N 121.658 121.658 116.818 4.840 RESID 22 (I): HA 4.102 4.102 4.454 -0.352 RESID 22 (I): C 175.789 175.789 175.375 0.414 RESID 22 (I): CA 61.047 61.047 60.968 0.079 RESID 22 (I): CB 38.686 38.686 37.487 1.199 RESID 22 (I): H 8.103 8.103 7.986 0.117 RESID 23 (H): N 122.480 122.480 121.865 0.615 RESID 23 (H): HA 3.938 3.938 4.850 -0.912 RESID 23 (H): C 174.955 174.955 174.464 0.491 RESID 23 (H): CA 57.516 57.516 57.243 0.273 RESID 23 (H): CB 30.708 30.708 31.456 -0.748 RESID 23 (H): H 8.341 8.341 8.307 0.034 RESID 24 (T): N 117.908 117.908 114.937 2.971 RESID 24 (T): HA 4.341 4.341 4.450 -0.109 RESID 24 (T): C 174.238 174.238 173.404 0.834 RESID 24 (T): CA 61.563 61.563 61.294 0.270 RESID 24 (T): CB 70.142 70.142 69.436 0.706 RESID 24 (T): H 8.413 8.413 8.215 0.198 RESID 25 (S): N 117.761 117.761 121.295 -3.534 RESID 25 (S): HA 4.414 4.414 4.726 -0.312 RESID 25 (S): C 174.211 174.211 173.281 0.930 RESID 25 (S): CA 58.373 58.373 58.234 0.139 RESID 25 (S): CB 63.763 63.763 64.288 -0.525 RESID 25 (S): H 8.363 8.363 8.295 0.068 RESID 26 (Y): N 122.174 122.174 123.810 -1.636 RESID 26 (Y): HA 4.515 4.515 4.500 0.015 RESID 26 (Y): C 175.548 175.548 176.719 -1.171 RESID 26 (Y): CA 58.225 58.225 58.347 -0.122 RESID 26 (Y): CB 38.624 38.624 38.900 -0.276 RESID 26 (Y): H 8.183 8.183 8.176 0.007 RESID 27 (D): N 121.396 121.396 123.270 -1.874 RESID 27 (D): HA 4.524 4.524 4.589 -0.065 RESID 27 (D): C 176.236 176.236 175.731 0.505 RESID 27 (D): CA 54.333 54.333 54.126 0.207 RESID 27 (D): CB 41.282 41.282 41.938 -0.656 RESID 27 (D): H 8.141 8.141 8.663 -0.522 RESID 28 (E): N 121.436 121.436 119.005 2.431 RESID 28 (E): HA 4.167 4.167 4.556 -0.389 RESID 28 (E): C 176.890 176.890 175.741 1.149 RESID 28 (E): CA 57.175 57.175 55.766 1.409 RESID 28 (E): CB 30.065 30.065 31.339 -1.274 RESID 28 (E): H 8.246 8.246 8.413 -0.167 RESID 29 (Q): N 120.268 120.268 120.553 -0.285 RESID 29 (Q): HA 4.314 4.314 4.746 -0.432 RESID 29 (Q): C 176.375 176.375 175.328 1.047 RESID 29 (Q): CA 56.269 56.269 55.184 1.085 RESID 29 (Q): CB 29.196 29.196 31.168 -1.972 RESID 29 (Q): H 8.338 8.338 8.502 -0.164 RESID 30 (S): N 116.345 116.345 115.114 1.231 RESID 30 (S): HA 4.423 4.423 4.744 -0.321 RESID 30 (S): C 174.837 174.837 174.681 0.156 RESID 30 (S): CA 58.527 58.527 57.610 0.917 RESID 30 (S): CB 63.711 63.711 64.777 -1.066 RESID 30 (S): H 8.237 8.237 8.354 -0.117 RESID 31 (S): N 117.653 117.653 119.671 -2.018 RESID 31 (S): HA 4.428 4.428 4.612 -0.184 RESID 31 (S): C 175.167 175.167 174.880 0.287 RESID 31 (S): CA 58.667 58.667 58.079 0.588 RESID 31 (S): CB 63.791 63.791 63.555 0.236 RESID 31 (S): H 8.316 8.316 8.568 -0.252 RESID 32 (G): N 110.668 110.668 108.695 1.973 RESID 32 (G): C 174.269 174.269 173.279 0.990 RESID 32 (G): CA 45.428 45.428 44.565 0.863 RESID 32 (G): H 8.376 8.376 8.415 -0.039 RESID 33 (E): N 120.671 120.671 119.439 1.232 RESID 33 (E): HA 4.266 4.266 4.430 -0.164 RESID 33 (E): C 176.648 176.648 175.911 0.737 RESID 33 (E): CA 56.632 56.632 55.990 0.642 RESID 33 (E): CB 30.338 30.338 30.316 0.022 RESID 33 (E): H 8.237 8.237 8.302 -0.065 RESID 34 (S): N 116.984 116.984 115.339 1.645 RESID 34 (S): HA 4.381 4.381 4.484 -0.103 RESID 34 (S): C 174.615 174.615 173.674 0.941 RESID 34 (S): CA 58.433 58.433 57.517 0.916 RESID 34 (S): CB 63.598 63.598 63.983 -0.385 RESID 34 (S): H 8.366 8.366 8.325 0.041 RESID 35 (K): N 123.586 123.586 125.109 -1.523 RESID 35 (K): HA 4.321 4.321 4.456 -0.135 RESID 35 (K): C 176.366 176.366 175.907 0.459 RESID 35 (K): CA 56.170 56.170 56.136 0.034 RESID 35 (K): CB 32.986 32.986 31.997 0.989 RESID 35 (K): H 8.329 8.329 8.407 -0.078 RESID 36 (V): N 121.344 121.344 124.879 -3.535 RESID 36 (V): HA 4.015 4.015 4.267 -0.252 RESID 36 (V): C 175.747 175.747 175.163 0.584 RESID 36 (V): CA 62.238 62.238 61.280 0.958 RESID 36 (V): CB 32.774 32.774 30.932 1.842 RESID 36 (V): H 8.030 8.030 8.372 -0.342 RESID 37 (K): N 126.769 126.769 122.120 4.649 RESID 37 (K): HA 4.281 4.281 4.335 -0.054 RESID 37 (K): C 175.867 175.867 175.860 0.007 RESID 37 (K): CA 56.033 56.033 56.198 -0.165 RESID 37 (K): CB 33.117 33.117 33.380 -0.263 RESID 37 (K): H 8.378 8.378 7.998 0.380 RESID 38 (K): N 124.778 124.778 121.347 3.431 RESID 38 (K): HA 4.317 4.317 4.598 -0.281 RESID 38 (K): C 176.011 176.011 175.483 0.528 RESID 38 (K): CA 56.002 56.002 55.063 0.939 RESID 38 (K): CB 33.440 33.440 34.665 -1.225 RESID 38 (K): H 8.401 8.401 8.339 0.062 RESID 39 (I): N 123.440 123.440 123.560 -0.120 RESID 39 (I): HA 4.209 4.209 3.987 0.222 RESID 39 (I): C 176.063 176.063 177.596 -1.533 RESID 39 (I): CA 60.170 60.170 60.731 -0.561 RESID 39 (I): CB 37.911 37.911 37.883 0.028 RESID 39 (I): H 8.314 8.314 8.481 -0.167 RESID 40 (E): N 126.731 126.731 121.392 5.339 RESID 40 (E): HA 4.370 4.370 4.121 0.249 RESID 40 (E): C 176.397 176.397 176.387 0.010 RESID 40 (E): CA 56.399 56.399 58.421 -2.022 RESID 40 (E): CB 31.460 31.460 29.437 2.023 RESID 40 (E): H 9.424 9.424 8.557 0.867 RESID 41 (F): N 119.386 119.386 114.308 5.078 RESID 41 (F): HA 4.724 4.724 4.652 0.072 RESID 41 (F): C 173.027 173.027 176.172 -3.145 RESID 41 (F): CA 57.370 57.370 56.710 0.660 RESID 41 (F): CB 39.458 39.458 38.877 0.581 RESID 41 (F): H 8.032 8.032 7.337 0.695 RESID 42 (S): N 114.993 114.993 113.866 1.127 RESID 42 (S): HA 4.608 4.608 4.762 -0.154 RESID 42 (S): C 174.066 174.066 173.031 1.035 RESID 42 (S): CA 58.585 58.585 57.747 0.838 RESID 42 (S): CB 64.154 64.154 65.071 -0.917 RESID 42 (S): H 8.968 8.968 8.278 0.690 RESID 43 (K): N 121.540 121.540 118.801 2.739 RESID 43 (K): HA 5.561 5.561 5.171 0.390 RESID 43 (K): C 174.981 174.981 174.329 0.652 RESID 43 (K): CA 55.952 55.952 55.449 0.503 RESID 43 (K): CB 34.829 34.829 35.980 -1.151 RESID 43 (K): H 8.154 8.154 7.528 0.626 RESID 44 (F): N 120.529 120.529 117.863 2.666 RESID 44 (F): HA 5.003 5.003 4.954 0.049 RESID 44 (F): C 171.621 171.621 173.076 -1.455 RESID 44 (F): CA 56.626 56.626 57.067 -0.441 RESID 44 (F): CB 41.101 41.101 41.834 -0.732 RESID 44 (F): H 8.627 8.627 8.902 -0.275 RESID 45 (T): N 115.105 115.105 117.064 -1.959 RESID 45 (T): HA 5.436 5.436 5.141 0.295 RESID 45 (T): C 173.915 173.915 173.797 0.118 RESID 45 (T): CA 60.837 60.837 61.144 -0.307 RESID 45 (T): CB 71.049 71.049 70.728 0.321 RESID 45 (T): H 8.543 8.543 8.215 0.328 RESID 46 (V): N 119.111 119.111 121.018 -1.907 RESID 46 (V): HA 4.863 4.863 4.755 0.108 RESID 46 (V): C 174.146 174.146 174.657 -0.511 RESID 46 (V): CA 58.535 58.535 58.589 -0.054 RESID 46 (V): CB 35.375 35.375 35.035 0.340 RESID 46 (V): H 9.026 9.026 8.280 0.746 RESID 47 (K): N 122.674 122.674 121.441 1.233 RESID 47 (K): HA 4.841 4.841 4.261 0.580 RESID 47 (K): C 176.640 176.640 176.070 0.570 RESID 47 (K): CA 56.289 56.289 57.148 -0.859 RESID 47 (K): CB 32.381 32.381 33.117 -0.736 RESID 47 (K): H 8.704 8.704 8.474 0.230 RESID 48 (I): N 120.567 120.567 118.730 1.837 RESID 48 (I): HA 5.294 5.294 4.633 0.661 RESID 48 (I): C 173.674 173.674 173.714 -0.040 RESID 48 (I): CA 59.008 59.008 60.550 -1.542 RESID 48 (I): CB 43.394 43.394 41.745 1.649 RESID 48 (I): H 8.766 8.766 8.107 0.659 RESID 49 (K): N 127.284 127.284 126.515 0.769 RESID 49 (K): HA 5.196 5.196 5.199 -0.003 RESID 49 (K): C 175.526 175.526 174.873 0.653 RESID 49 (K): CA 55.400 55.400 54.487 0.913 RESID 49 (K): CB 37.556 37.556 36.662 0.894 RESID 49 (K): H 9.294 9.294 8.926 0.368 RESID 50 (N): N 117.843 117.843 118.670 -0.827 RESID 50 (N): HA 5.855 5.855 5.547 0.308 RESID 50 (N): C 173.939 173.939 174.083 -0.144 RESID 50 (N): CA 51.276 51.276 51.991 -0.715 RESID 50 (N): CB 42.636 42.636 42.739 -0.103 RESID 50 (N): H 9.292 9.292 9.350 -0.058 RESID 51 (K): N 120.763 120.763 121.014 -0.251 RESID 51 (K): HA 4.360 4.360 4.366 -0.006 RESID 51 (K): C 176.971 176.971 176.093 0.878 RESID 51 (K): CA 55.522 55.522 55.794 -0.272 RESID 51 (K): CB 33.837 33.837 32.932 0.905 RESID 51 (K): H 7.272 7.272 8.208 -0.936 RESID 52 (D): N 124.813 124.813 126.655 -1.842 RESID 52 (D): HA 4.494 4.494 4.597 -0.103 RESID 52 (D): C 178.348 178.348 177.879 0.469 RESID 52 (D): CA 52.399 52.399 54.524 -2.125 RESID 52 (D): CB 41.332 41.332 42.567 -1.235 RESID 52 (D): H 8.619 8.619 8.124 0.495 RESID 53 (K): N 117.379 117.379 120.094 -2.715 RESID 53 (K): HA 4.006 4.006 4.049 -0.043 RESID 53 (K): C 177.515 177.515 177.573 -0.058 RESID 53 (K): CA 58.901 58.901 58.866 0.035 RESID 53 (K): CB 31.852 31.852 32.362 -0.510 RESID 53 (K): H 8.288 8.288 8.597 -0.309 RESID 54 (S): N 115.138 115.138 113.220 1.918 RESID 54 (S): HA 4.451 4.451 4.479 -0.028 RESID 54 (S): C 173.965 173.965 174.659 -0.694 RESID 54 (S): CA 58.442 58.442 57.816 0.626 RESID 54 (S): CB 63.953 63.953 63.261 0.692 RESID 54 (S): H 8.060 8.060 7.793 0.267 RESID 55 (G): N 108.958 108.958 110.217 -1.259 RESID 55 (G): C 173.128 173.128 172.786 0.342 RESID 55 (G): CA 45.019 45.019 45.275 -0.256 RESID 55 (G): H 7.965 7.965 7.938 0.027 RESID 56 (N): N 119.113 119.113 115.517 3.596 RESID 56 (N): HA 4.671 4.671 4.562 0.109 RESID 56 (N): C 175.110 175.110 174.479 0.631 RESID 56 (N): CA 51.917 51.917 51.076 0.841 RESID 56 (N): CB 39.826 39.826 40.294 -0.468 RESID 56 (N): H 8.140 8.140 7.461 0.679 RESID 57 (W): N 123.338 123.338 123.215 0.123 RESID 57 (W): HA 4.710 4.710 4.859 -0.149 RESID 57 (W): C 176.939 176.939 176.627 0.312 RESID 57 (W): CA 57.354 57.354 57.000 0.354 RESID 57 (W): CB 30.127 30.127 29.897 0.230 RESID 57 (W): H 8.585 8.585 8.401 0.184 RESID 58 (T): N 119.326 119.326 119.304 0.022 RESID 58 (T): HA 4.672 4.672 4.804 -0.132 RESID 58 (T): C 172.866 172.866 173.039 -0.173 RESID 58 (T): CA 60.382 60.382 60.311 0.071 RESID 58 (T): CB 71.617 71.617 71.135 0.482 RESID 58 (T): H 9.531 9.531 9.282 0.249 RESID 59 (D): N 124.683 124.683 126.203 -1.520 RESID 59 (D): HA 4.471 4.471 4.472 -0.001 RESID 59 (D): C 175.085 175.085 175.094 -0.009 RESID 59 (D): CA 57.143 57.143 55.259 1.884 RESID 59 (D): CB 40.513 40.513 41.570 -1.057 RESID 59 (D): H 8.569 8.569 8.646 -0.077 RESID 60 (L): N 125.831 125.831 124.485 1.346 RESID 60 (L): HA 4.624 4.624 4.689 -0.065 RESID 60 (L): C 175.696 175.696 175.758 -0.062 RESID 60 (L): CA 55.849 55.849 54.317 1.532 RESID 60 (L): CB 43.167 43.167 44.302 -1.135 RESID 60 (L): H 8.686 8.686 8.484 0.202 RESID 61 (G): N 103.452 103.452 105.267 -1.815 RESID 61 (G): C 171.024 171.024 171.852 -0.828 RESID 61 (G): CA 46.548 46.548 45.398 1.150 RESID 61 (G): H 7.371 7.371 7.649 -0.278 RESID 62 (D): N 123.647 123.647 119.973 3.674 RESID 62 (D): HA 5.339 5.339 5.352 -0.013 RESID 62 (D): C 173.343 173.343 173.937 -0.594 RESID 62 (D): CA 53.103 53.103 53.572 -0.469 RESID 62 (D): CB 44.155 44.155 45.769 -1.614 RESID 62 (D): H 8.531 8.531 7.778 0.753 RESID 63 (L): N 125.040 125.040 123.571 1.469 RESID 63 (L): HA 5.013 5.013 4.770 0.243 RESID 63 (L): C 174.579 174.579 175.154 -0.575 RESID 63 (L): CA 52.944 52.944 53.831 -0.887 RESID 63 (L): CB 44.403 44.403 44.745 -0.342 RESID 63 (L): H 9.674 9.674 8.976 0.698 RESID 64 (V): N 128.001 128.001 128.850 -0.849 RESID 64 (V): HA 4.429 4.429 4.150 0.279 RESID 64 (V): C 175.506 175.506 175.277 0.229 RESID 64 (V): CA 60.930 60.930 62.035 -1.105 RESID 64 (V): CB 32.657 32.657 30.230 2.427 RESID 64 (V): H 9.380 9.380 8.956 0.424 RESID 65 (V): N 130.035 130.035 129.400 0.635 RESID 65 (V): HA 3.971 3.971 3.915 0.056 RESID 65 (V): C 173.633 173.633 174.706 -1.073 RESID 65 (V): CA 61.631 61.631 61.625 0.006 RESID 65 (V): CB 31.282 31.282 30.018 1.264 RESID 65 (V): H 8.912 8.912 8.603 0.309 RESID 66 (R): N 124.079 124.079 128.155 -4.076 RESID 66 (R): HA 5.049 5.049 4.482 0.567 RESID 66 (R): C 174.282 174.282 174.668 -0.386 RESID 66 (R): CA 54.517 54.517 54.782 -0.265 RESID 66 (R): CB 34.148 34.148 32.151 1.997 RESID 66 (R): H 8.679 8.679 9.093 -0.414 RESID 67 (K): N 125.614 125.614 127.274 -1.660 RESID 67 (K): HA 4.449 4.449 4.316 0.133 RESID 67 (K): C 175.724 175.724 175.849 -0.125 RESID 67 (K): CA 55.211 55.211 55.008 0.203 RESID 67 (K): CB 31.952 31.952 31.771 0.180 RESID 67 (K): H 8.728 8.728 8.117 0.611 RESID 68 (E): N 129.498 129.498 124.524 4.974 RESID 68 (E): HA 4.644 4.644 4.202 0.442 RESID 68 (E): C 175.458 175.458 177.645 -2.187 RESID 68 (E): CA 54.342 54.342 56.444 -2.102 RESID 68 (E): CB 31.929 31.929 30.315 1.614 RESID 68 (E): H 8.108 8.108 7.902 0.206 RESID 69 (E): N 120.256 120.256 120.281 -0.025 RESID 69 (E): HA 3.861 3.861 4.129 -0.268 RESID 69 (E): C 177.059 177.059 176.208 0.851 RESID 69 (E): CA 59.739 59.739 58.380 1.359 RESID 69 (E): CB 29.169 29.169 29.815 -0.646 RESID 69 (E): H 8.739 8.739 8.730 0.009 RESID 70 (N): N 113.475 113.475 114.022 -0.547 RESID 70 (N): HA 4.857 4.857 5.017 -0.160 RESID 70 (N): C 174.568 174.568 174.037 0.531 RESID 70 (N): CA 51.934 51.934 52.046 -0.112 RESID 70 (N): CB 39.441 39.441 38.882 0.559 RESID 70 (N): H 7.939 7.939 7.895 0.044 RESID 71 (G): N 109.686 109.686 107.589 2.097 RESID 71 (G): C 173.129 173.129 172.053 1.076 RESID 71 (G): CA 44.846 44.846 44.903 -0.057 RESID 71 (G): H 8.828 8.828 7.449 1.379 RESID 72 (I): N 121.127 121.127 119.576 1.551 RESID 72 (I): HA 4.843 4.843 4.635 0.208 RESID 72 (I): C 173.362 173.362 173.552 -0.190 RESID 72 (I): CA 59.636 59.636 60.109 -0.473 RESID 72 (I): CB 43.589 43.589 41.884 1.705 RESID 72 (I): H 8.128 8.128 8.305 -0.177 RESID 73 (D): N 126.315 126.315 125.200 1.115 RESID 73 (D): HA 5.167 5.167 5.035 0.132 RESID 73 (D): C 174.750 174.750 174.457 0.293 RESID 73 (D): CA 53.162 53.162 52.380 0.782 RESID 73 (D): CB 44.978 44.978 44.712 0.266 RESID 73 (D): H 8.772 8.772 8.557 0.215 RESID 74 (T): N 113.015 113.015 115.978 -2.963 RESID 74 (T): HA 5.572 5.572 5.205 0.367 RESID 74 (T): C 173.614 173.614 173.390 0.224 RESID 74 (T): CA 58.733 58.733 59.508 -0.775 RESID 74 (T): CB 71.012 71.012 71.500 -0.488 RESID 74 (T): H 8.347 8.347 8.369 -0.022 RESID 75 (G): N 112.492 112.492 110.338 2.154 RESID 75 (G): C 170.952 170.952 172.230 -1.278 RESID 75 (G): CA 44.249 44.249 44.380 -0.131 RESID 75 (G): H 9.259 9.259 8.372 0.887 RESID 76 (L): N 125.155 125.155 126.493 -1.338 RESID 76 (L): HA 4.938 4.938 4.564 0.374 RESID 76 (L): C 174.874 174.874 174.802 0.072 RESID 76 (L): CA 53.275 53.275 54.588 -1.313 RESID 76 (L): CB 44.888 44.888 42.229 2.659 RESID 76 (L): H 8.686 8.686 8.326 0.360 RESID 77 (N): N 125.999 125.999 125.987 0.012 RESID 77 (N): HA 5.566 5.566 5.258 0.308 RESID 77 (N): C 174.084 174.084 174.632 -0.548 RESID 77 (N): CA 51.687 51.687 52.498 -0.811 RESID 77 (N): CB 39.168 39.168 39.876 -0.708 RESID 77 (N): H 9.044 9.044 8.877 0.167 RESID 78 (A): N 127.701 127.701 126.040 1.661 RESID 78 (A): HA 4.802 4.802 4.379 0.423 RESID 78 (A): C 177.648 177.648 177.582 0.066 RESID 78 (A): CA 51.309 51.309 51.953 -0.644 RESID 78 (A): CB 20.880 20.880 19.082 1.798 RESID 78 (A): H 8.848 8.848 8.309 0.539 RESID 79 (G): N 114.006 114.006 107.422 6.584 RESID 79 (G): C 175.290 175.290 175.411 -0.121 RESID 79 (G): CA 47.274 47.274 45.373 1.901 RESID 79 (G): H 9.187 9.187 7.960 1.227 RESID 80 (G): N 109.673 109.673 110.522 -0.849 RESID 80 (G): C 173.590 173.590 173.953 -0.363 RESID 80 (G): CA 45.304 45.304 45.297 0.007 RESID 80 (G): H 8.809 8.809 8.083 0.726 RESID 81 (H): N 121.025 121.025 115.651 5.374 RESID 81 (H): HA 4.713 4.713 4.890 -0.177 RESID 81 (H): C 173.845 173.845 173.199 0.646 RESID 81 (H): CA 55.512 55.512 53.647 1.865 RESID 81 (H): CB 33.293 33.293 31.728 1.565 RESID 81 (H): H 7.960 7.960 7.404 0.556 RESID 82 (S): N 121.145 121.145 115.674 5.471 RESID 82 (S): HA 5.548 5.548 5.632 -0.084 RESID 82 (S): C 173.236 173.236 173.238 -0.002 RESID 82 (S): CA 56.764 56.764 57.554 -0.790 RESID 82 (S): CB 64.349 64.349 65.652 -1.303 RESID 82 (S): H 8.219 8.219 8.656 -0.437 RESID 83 (A): N 126.866 126.866 126.912 -0.046 RESID 83 (A): HA 4.502 4.502 4.655 -0.153 RESID 83 (A): C 176.119 176.119 175.618 0.501 RESID 83 (A): CA 51.292 51.292 51.656 -0.364 RESID 83 (A): CB 22.519 22.519 21.354 1.165 RESID 83 (A): H 8.027 8.027 8.968 -0.941 RESID 84 (T): N 117.798 117.798 115.821 1.977 RESID 84 (T): HA 4.202 4.202 4.310 -0.108 RESID 84 (T): C 172.498 172.498 173.843 -1.345 RESID 84 (T): CA 64.824 64.824 63.984 0.840 RESID 84 (T): CB 68.822 68.822 68.677 0.145 RESID 84 (T): H 8.273 8.273 8.193 0.080 RESID 85 (F): N 131.757 131.757 125.362 6.395 RESID 85 (F): HA 4.807 4.807 4.577 0.230 RESID 85 (F): C 176.135 176.135 173.756 2.379 RESID 85 (F): CA 60.023 60.023 58.791 1.232 RESID 85 (F): CB 40.199 40.199 42.622 -2.423 RESID 85 (F): H 9.697 9.697 8.754 0.943 RESID 86 (F): N 111.641 111.641 111.444 0.197 RESID 86 (F): HA 5.132 5.132 5.107 0.025 RESID 86 (F): C 172.878 172.878 172.856 0.022 RESID 86 (F): CA 57.755 57.755 55.761 1.994 RESID 86 (F): CB 41.420 41.420 41.404 0.016 RESID 86 (F): H 7.519 7.519 7.654 -0.135 RESID 87 (S): N 115.945 115.945 114.468 1.477 RESID 87 (S): HA 5.531 5.531 5.313 0.218 RESID 87 (S): C 172.950 172.950 172.913 0.037 RESID 87 (S): CA 57.232 57.232 57.188 0.044 RESID 87 (S): CB 66.926 66.926 66.640 0.286 RESID 87 (S): H 9.398 9.398 9.296 0.102 RESID 88 (L): N 118.674 118.674 117.264 1.410 RESID 88 (L): HA 5.056 5.056 4.981 0.075 RESID 88 (L): C 175.519 175.519 175.263 0.256 RESID 88 (L): CA 54.930 54.930 54.056 0.874 RESID 88 (L): CB 44.255 44.255 45.407 -1.152 RESID 88 (L): H 9.123 9.123 9.019 0.104 RESID 89 (E): N 121.094 121.094 119.901 1.193 RESID 89 (E): HA 4.434 4.434 4.427 0.007 RESID 89 (E): C 177.285 177.285 177.638 -0.353 RESID 89 (E): CA 56.055 56.055 55.675 0.380 RESID 89 (E): CB 31.781 31.781 30.427 1.355 RESID 89 (E): H 8.915 8.915 8.665 0.250 RESID 90 (E): N 121.440 121.440 121.937 -0.497 RESID 90 (E): HA 3.971 3.971 3.928 0.043 RESID 90 (E): C 178.731 178.731 178.565 0.166 RESID 90 (E): CA 59.171 59.171 59.938 -0.767 RESID 90 (E): CB 29.604 29.604 29.673 -0.069 RESID 90 (E): H 8.447 8.447 8.487 -0.040 RESID 91 (E): N 115.741 115.741 118.125 -2.384 RESID 91 (E): HA 4.169 4.169 4.140 0.029 RESID 91 (E): C 176.817 176.817 176.940 -0.123 RESID 91 (E): CA 58.878 58.878 58.264 0.614 RESID 91 (E): CB 29.299 29.299 29.315 -0.016 RESID 91 (E): H 9.053 9.053 8.630 0.423 RESID 92 (V): N 117.758 117.758 116.113 1.645 RESID 92 (V): HA 4.324 4.324 4.233 0.091 RESID 92 (V): C 175.784 175.784 176.534 -0.750 RESID 92 (V): CA 61.604 61.604 62.312 -0.709 RESID 92 (V): CB 33.306 33.306 32.444 0.862 RESID 92 (V): H 7.785 7.785 8.035 -0.250 RESID 93 (V): N 121.965 121.965 122.883 -0.918 RESID 93 (V): HA 3.305 3.305 3.629 -0.324 RESID 93 (V): C 176.584 176.584 177.633 -1.049 RESID 93 (V): CA 67.814 67.814 67.369 0.445 RESID 93 (V): CB 31.254 31.254 30.915 0.339 RESID 93 (V): H 7.630 7.630 7.602 0.028 RESID 94 (N): N 116.840 116.840 116.409 0.431 RESID 94 (N): HA 4.395 4.395 4.456 -0.061 RESID 94 (N): C 178.056 178.056 177.058 0.998 RESID 94 (N): CA 56.808 56.808 55.853 0.955 RESID 94 (N): CB 37.422 37.422 37.652 -0.230 RESID 94 (N): H 8.662 8.662 9.009 -0.347 RESID 95 (N): N 119.903 119.903 119.978 -0.075 RESID 95 (N): HA 4.573 4.573 4.392 0.181 RESID 95 (N): C 176.018 176.018 177.201 -1.183 RESID 95 (N): CA 56.115 56.115 55.823 0.292 RESID 95 (N): CB 39.008 39.008 37.981 1.027 RESID 95 (N): H 8.364 8.364 7.634 0.730 RESID 96 (F): N 120.574 120.574 121.560 -0.986 RESID 96 (F): HA 3.436 3.436 4.392 -0.956 RESID 96 (F): C 175.391 175.391 177.515 -2.124 RESID 96 (F): CA 61.168 61.168 61.532 -0.364 RESID 96 (F): CB 39.263 39.263 39.447 -0.184 RESID 96 (F): H 8.781 8.781 8.774 0.007 RESID 97 (V): N 116.641 116.641 118.867 -2.226 RESID 97 (V): HA 3.078 3.078 3.393 -0.315 RESID 97 (V): C 177.328 177.328 177.991 -0.663 RESID 97 (V): CA 66.882 66.882 66.574 0.308 RESID 97 (V): CB 31.674 31.674 31.077 0.597 RESID 97 (V): H 8.112 8.112 8.187 -0.075 RESID 98 (K): N 118.744 118.744 119.514 -0.770 RESID 98 (K): HA 3.829 3.829 4.062 -0.233 RESID 98 (K): C 178.458 178.458 178.922 -0.464 RESID 98 (K): CA 59.464 59.464 59.138 0.326 RESID 98 (K): CB 32.862 32.862 32.489 0.374 RESID 98 (K): H 7.205 7.205 7.503 -0.298 RESID 99 (V): N 117.524 117.524 115.062 2.462 RESID 99 (V): HA 3.542 3.542 4.193 -0.651 RESID 99 (V): C 179.869 179.869 176.910 2.959 RESID 99 (V): CA 65.258 65.258 64.499 0.759 RESID 99 (V): CB 30.946 30.946 30.722 0.224 RESID 99 (V): H 8.801 8.801 7.867 0.934 RESID 100 (M): N 118.084 118.084 118.946 -0.862 RESID 100 (M): HA 4.363 4.363 4.675 -0.312 RESID 100 (M): C 173.419 173.419 175.013 -1.594 RESID 100 (M): CA 54.871 54.871 54.867 0.004 RESID 100 (M): CB 30.403 30.403 32.338 -1.935 RESID 100 (M): H 7.936 7.936 7.748 0.188 RESID 101 (T): N 98.633 98.633 108.664 -10.031 RESID 101 (T): HA 4.481 4.481 4.472 0.009 RESID 101 (T): C 175.633 175.633 175.058 0.575 RESID 101 (T): CA 61.276 61.276 62.803 -1.527 RESID 101 (T): CB 71.116 71.116 70.961 0.155 RESID 101 (T): H 6.872 6.872 7.585 -0.713 RESID 102 (E): N 116.446 116.446 120.873 -4.427 RESID 102 (E): HA 4.511 4.511 4.539 -0.028 RESID 102 (E): C 177.524 177.524 176.006 1.518 RESID 102 (E): CA 56.440 56.440 55.799 0.641 RESID 102 (E): CB 32.670 32.670 32.955 -0.285 RESID 102 (E): H 8.012 8.012 8.188 -0.176 RESID 103 (G): N 110.008 110.008 107.537 2.471 RESID 103 (G): C 172.048 172.048 174.049 -2.001 RESID 103 (G): CA 43.366 43.366 44.902 -1.536 RESID 103 (G): H 7.662 7.662 7.395 0.267 RESID 104 (G): N 108.338 108.338 106.756 1.582 RESID 104 (G): C 171.098 171.098 171.013 0.085 RESID 104 (G): CA 44.777 44.777 45.308 -0.531 RESID 104 (G): H 7.945 7.945 7.745 0.200 RESID 105 (S): N 115.693 115.693 115.649 0.044 RESID 105 (S): HA 5.830 5.830 5.311 0.519 RESID 105 (S): C 173.498 173.498 172.998 0.500 RESID 105 (S): CA 56.368 56.368 57.536 -1.168 RESID 105 (S): CB 66.417 66.417 64.715 1.702 RESID 105 (S): H 8.380 8.380 7.726 0.654 RESID 106 (F): N 118.465 118.465 123.697 -5.232 RESID 106 (F): HA 4.910 4.910 4.846 0.064 RESID 106 (F): C 171.435 171.435 174.428 -2.993 RESID 106 (F): CA 55.978 55.978 56.019 -0.041 RESID 106 (F): CB 41.362 41.362 43.182 -1.820 RESID 106 (F): H 8.668 8.668 8.251 0.417 RESID 107 (K): N 120.523 120.523 121.439 -0.916 RESID 107 (K): HA 4.305 4.305 4.848 -0.543 RESID 107 (K): C 176.182 176.182 177.126 -0.944 RESID 107 (K): CA 55.728 55.728 55.907 -0.179 RESID 107 (K): CB 33.773 33.773 33.422 0.351 RESID 107 (K): H 8.170 8.170 8.583 -0.413 RESID 108 (T): N 114.065 114.065 112.085 1.980 RESID 108 (T): HA 4.488 4.488 4.754 -0.266 RESID 108 (T): C 173.924 173.924 174.624 -0.700 RESID 108 (T): CA 60.806 60.806 59.850 0.956 RESID 108 (T): CB 70.606 70.606 72.728 -2.122 RESID 108 (T): H 7.717 7.717 8.408 -0.691 RESID 109 (S): N 117.669 117.669 118.208 -0.539 RESID 109 (S): HA 4.538 4.538 4.237 0.301 RESID 109 (S): C 176.265 176.265 174.077 2.188 RESID 109 (S): CA 59.684 59.684 61.794 -2.110 RESID 109 (S): CB 62.627 62.627 63.557 -0.930 RESID 109 (S): H 9.025 9.025 8.628 0.397 RESID 110 (L): N 122.502 122.502 116.553 5.949 RESID 110 (L): HA 4.663 4.663 4.885 -0.222 RESID 110 (L): C 174.426 174.426 174.442 -0.016 RESID 110 (L): CA 54.712 54.712 54.059 0.653 RESID 110 (L): CB 46.991 46.991 46.867 0.124 RESID 110 (L): H 7.206 7.206 8.002 -0.796 RESID 111 (Y): N 122.846 122.846 121.861 0.985 RESID 111 (Y): HA 4.512 4.512 5.014 -0.502 RESID 111 (Y): C 173.016 173.016 173.953 -0.937 RESID 111 (Y): CA 58.230 58.230 57.215 1.015 RESID 111 (Y): CB 41.621 41.621 40.672 0.948 RESID 111 (Y): H 8.464 8.464 8.412 0.052 RESID 112 (Y): N 124.215 124.215 128.162 -3.947 RESID 112 (Y): HA 4.479 4.479 4.767 -0.288 RESID 112 (Y): C 176.308 176.308 176.065 0.243 RESID 112 (Y): CA 58.645 58.645 58.918 -0.273 RESID 112 (Y): CB 40.248 40.248 39.628 0.620 RESID 112 (Y): H 7.800 7.800 8.003 -0.203 RESID 113 (G): N 105.222 105.222 105.239 -0.017 RESID 113 (G): C 171.965 171.965 173.751 -1.786 RESID 113 (G): CA 45.855 45.855 44.536 1.319 RESID 113 (G): H 6.798 6.798 7.344 -0.546 RESID 114 (Y): N 121.683 121.683 122.936 -1.253 RESID 114 (Y): HA 4.847 4.847 4.560 0.287 RESID 114 (Y): C 175.281 175.281 176.070 -0.789 RESID 114 (Y): CA 55.035 55.035 58.621 -3.586 RESID 114 (Y): CB 40.789 40.789 39.498 1.291 RESID 114 (Y): H 8.778 8.778 8.386 0.392 RESID 115 (K): N 119.987 119.987 125.223 -5.236 RESID 115 (K): HA 3.708 3.708 3.903 -0.195 RESID 115 (K): C 175.405 175.405 176.442 -1.037 RESID 115 (K): CA 58.829 58.829 57.276 1.553 RESID 115 (K): CB 33.096 33.096 32.587 0.509 RESID 115 (K): H 5.401 5.401 8.084 -2.683 RESID 116 (E): N 117.051 117.051 118.461 -1.410 RESID 116 (E): HA 4.346 4.346 3.931 0.415 RESID 116 (E): C 176.393 176.393 173.890 2.503 RESID 116 (E): CA 56.627 56.627 57.546 -0.919 RESID 116 (E): CB 29.883 29.883 28.928 0.955 RESID 116 (E): H 7.583 7.583 8.539 -0.956 RESID 117 (E): N 120.060 120.060 117.479 2.581 RESID 117 (E): C 178.366 178.366 176.420 1.946 RESID 117 (E): CA 57.015 57.015 54.631 2.384 RESID 117 (E): CB 32.376 32.376 31.691 0.685 RESID 117 (E): H 8.047 8.047 7.921 0.126 RESID 118 (Q): N 121.938 121.938 122.545 -0.607 RESID 118 (Q): HA 3.957 3.957 4.133 -0.175 RESID 118 (Q): C 177.462 177.462 177.271 0.191 RESID 118 (Q): CA 59.145 59.145 58.461 0.684 RESID 118 (Q): CB 28.005 28.005 28.983 -0.978 RESID 118 (Q): H 8.911 8.911 9.058 -0.147 RESID 119 (S): N 113.126 113.126 114.931 -1.805 RESID 119 (S): HA 4.057 4.057 4.288 -0.231 RESID 119 (S): C 175.998 175.998 176.405 -0.407 RESID 119 (S): CA 59.581 59.581 60.327 -0.746 RESID 119 (S): CB 64.139 64.139 63.157 0.982 RESID 119 (S): H 8.433 8.433 7.952 0.481 RESID 120 (V): N 123.203 123.203 120.668 2.535 RESID 120 (V): HA 4.023 4.023 3.978 0.045 RESID 120 (V): C 175.262 175.262 177.686 -2.424 RESID 120 (V): CA 65.339 65.339 65.578 -0.239 RESID 120 (V): CB 32.011 32.011 31.399 0.612 RESID 120 (V): H 7.206 7.206 8.484 -1.278 RESID 121 (I): N 117.668 117.668 118.047 -0.379 RESID 121 (I): HA 4.016 4.016 3.833 0.183 RESID 121 (I): C 177.206 177.206 177.533 -0.327 RESID 121 (I): CA 63.076 63.076 63.615 -0.539 RESID 121 (I): CB 37.180 37.180 37.387 -0.207 RESID 121 (I): H 7.088 7.088 7.938 -0.850 RESID 122 (N): N 114.907 114.907 113.573 1.334 RESID 122 (N): HA 4.958 4.958 4.977 -0.019 RESID 122 (N): C 176.159 176.159 174.464 1.695 RESID 122 (N): CA 54.155 54.155 53.331 0.824 RESID 122 (N): CB 41.071 41.071 42.109 -1.038 RESID 122 (N): H 8.628 8.628 8.429 0.199 RESID 123 (G): N 110.203 110.203 108.846 1.357 RESID 123 (G): C 173.332 173.332 172.864 0.468 RESID 123 (G): CA 44.598 44.598 44.378 0.220 RESID 123 (G): H 8.201 8.201 8.261 -0.060 RESID 124 (I): N 117.657 117.657 122.272 -4.615 RESID 124 (I): HA 4.391 4.391 4.142 0.249 RESID 124 (I): C 175.895 175.895 175.537 0.358 RESID 124 (I): CA 59.987 59.987 60.312 -0.325 RESID 124 (I): CB 41.246 41.246 39.062 2.184 RESID 124 (I): H 8.697 8.697 7.785 0.912 RESID 125 (Q): N 125.464 125.464 127.136 -1.672 RESID 125 (Q): HA 4.716 4.716 4.422 0.294 RESID 125 (Q): C 176.524 176.524 176.470 0.054 RESID 125 (Q): CA 55.350 55.350 56.613 -1.263 RESID 125 (Q): CB 30.532 30.532 29.224 1.308 RESID 125 (Q): H 8.692 8.692 8.643 0.049 RESID 126 (N): N 116.781 116.781 115.683 1.098 RESID 126 (N): HA 4.782 4.782 4.350 0.432 RESID 126 (N): C 174.174 174.174 174.656 -0.482 RESID 126 (N): CA 54.159 54.159 54.373 -0.214 RESID 126 (N): CB 37.012 37.012 37.231 -0.219 RESID 126 (N): H 7.926 7.926 8.526 -0.600 RESID 127 (K): N 118.761 118.761 121.410 -2.649 RESID 127 (K): HA 4.025 4.025 4.094 -0.069 RESID 127 (K): C 176.391 176.391 176.147 0.244 RESID 127 (K): CA 56.058 56.058 56.439 -0.381 RESID 127 (K): CB 33.075 33.075 32.873 0.202 RESID 127 (K): H 7.157 7.157 7.482 -0.325 RESID 128 (E): N 132.000 132.000 126.836 5.164 RESID 128 (E): HA 4.391 4.391 4.198 0.193 RESID 128 (E): C 174.446 174.446 175.242 -0.796 RESID 128 (E): CA 56.031 56.031 56.825 -0.794 RESID 128 (E): CB 30.573 30.573 30.171 0.402 RESID 128 (E): H 8.981 8.981 8.628 0.353 RESID 129 (I): N 129.425 129.425 127.141 2.284 RESID 129 (I): HA 4.120 4.120 4.235 -0.115 RESID 129 (I): C 173.679 173.679 174.399 -0.720 RESID 129 (I): CA 58.593 58.593 58.692 -0.099 RESID 129 (I): CB 36.372 36.372 39.207 -2.835 RESID 129 (I): H 8.605 8.605 8.296 0.309 RESID 130 (I): N 126.991 126.991 129.101 -2.110 RESID 130 (I): HA 4.685 4.685 4.609 0.076 RESID 130 (I): C 176.952 176.952 175.934 1.018 RESID 130 (I): CA 59.918 59.918 60.092 -0.174 RESID 130 (I): CB 39.603 39.603 38.016 1.587 RESID 130 (I): H 8.333 8.333 8.632 -0.299 RESID 131 (T): N 118.698 118.698 119.800 -1.102 RESID 131 (T): HA 5.903 5.903 5.353 0.550 RESID 131 (T): C 174.733 174.733 174.799 -0.066 RESID 131 (T): CA 58.391 58.391 60.294 -1.903 RESID 131 (T): CB 71.169 71.169 70.297 0.872 RESID 131 (T): H 9.556 9.556 8.619 0.937 RESID 132 (K): N 119.340 119.340 119.935 -0.595 RESID 132 (K): HA 4.711 4.711 4.713 -0.002 RESID 132 (K): C 174.454 174.454 174.401 0.053 RESID 132 (K): CA 54.841 54.841 55.159 -0.318 RESID 132 (K): CB 36.059 36.059 35.576 0.483 RESID 132 (K): H 8.986 8.986 8.710 0.276 RESID 133 (I): N 122.404 122.404 123.272 -0.868 RESID 133 (I): HA 5.053 5.053 4.844 0.209 RESID 133 (I): C 176.527 176.527 176.414 0.113 RESID 133 (I): CA 61.252 61.252 61.351 -0.099 RESID 133 (I): CB 38.328 38.328 38.456 -0.128 RESID 133 (I): H 8.560 8.560 8.763 -0.203 RESID 134 (E): N 128.438 128.438 128.075 0.363 RESID 134 (E): HA 4.727 4.727 4.671 0.056 RESID 134 (E): C 174.467 174.467 174.840 -0.373 RESID 134 (E): CA 54.922 54.922 54.840 0.082 RESID 134 (E): CB 34.668 34.668 34.119 0.549 RESID 134 (E): H 9.412 9.412 8.915 0.497 RESID 135 (K): N 123.027 123.027 122.764 0.263 RESID 135 (K): HA 4.957 4.957 4.950 0.007 RESID 135 (K): C 176.433 176.433 176.407 0.026 RESID 135 (K): CA 55.789 55.789 56.880 -1.091 RESID 135 (K): CB 33.535 33.535 33.636 -0.101 RESID 135 (K): H 8.790 8.790 8.631 0.159 RESID 136 (I): N 125.979 125.979 120.411 5.568 RESID 136 (I): HA 4.059 4.059 4.312 -0.253 RESID 136 (I): C 175.979 175.979 176.181 -0.202 RESID 136 (I): CA 61.403 61.403 62.058 -0.655 RESID 136 (I): CB 39.308 39.308 39.300 0.008 RESID 136 (I): H 9.023 9.023 8.201 0.822 RESID 137 (D): N 128.442 128.442 118.800 9.642 RESID 137 (D): HA 4.285 4.285 4.797 -0.512 RESID 137 (D): C 176.425 176.425 177.088 -0.663 RESID 137 (D): CA 55.459 55.459 53.824 1.635 RESID 137 (D): CB 39.833 39.833 41.992 -2.159 RESID 137 (D): H 9.394 9.394 8.562 0.832 RESID 138 (G): N 102.670 102.670 107.272 -4.602 RESID 138 (G): C 173.883 173.883 174.413 -0.530 RESID 138 (G): CA 45.635 45.635 44.894 0.741 RESID 138 (G): H 8.532 8.532 8.064 0.468 RESID 139 (T): N 118.157 118.157 118.034 0.123 RESID 139 (T): HA 4.536 4.536 4.384 0.152 RESID 139 (T): C 172.950 172.950 173.769 -0.819 RESID 139 (T): CA 61.600 61.600 62.286 -0.686 RESID 139 (T): CB 71.414 71.414 69.693 1.721 RESID 139 (T): H 7.813 7.813 8.000 -0.187 RESID 140 (E): N 123.684 123.684 125.303 -1.619 RESID 140 (E): HA 4.419 4.419 4.288 0.131 RESID 140 (E): C 175.667 175.667 175.184 0.483 RESID 140 (E): CA 57.859 57.859 56.852 1.007 RESID 140 (E): CB 31.315 31.315 30.006 1.309 RESID 140 (E): H 8.806 8.806 8.676 0.130 RESID 141 (Y): N 123.889 123.889 123.092 0.797 RESID 141 (Y): HA 4.773 4.773 5.231 -0.458 RESID 141 (Y): C 174.941 174.941 175.561 -0.620 RESID 141 (Y): CA 57.473 57.473 57.370 0.103 RESID 141 (Y): CB 41.317 41.317 41.643 -0.326 RESID 141 (Y): H 9.458 9.458 8.980 0.478 RESID 142 (I): N 122.580 122.580 121.632 0.948 RESID 142 (I): HA 4.879 4.879 5.126 -0.247 RESID 142 (I): C 175.246 175.246 174.790 0.456 RESID 142 (I): CA 57.969 57.969 58.919 -0.950 RESID 142 (I): CB 37.954 37.954 41.634 -3.680 RESID 142 (I): H 9.181 9.181 9.138 0.043 RESID 143 (T): N 118.894 118.894 119.237 -0.343 RESID 143 (T): HA 5.959 5.959 5.072 0.887 RESID 143 (T): C 174.140 174.140 173.178 0.962 RESID 143 (T): CA 58.448 58.448 59.600 -1.153 RESID 143 (T): CB 71.840 71.840 71.925 -0.085 RESID 143 (T): H 9.312 9.312 8.960 0.352 RESID 144 (F): N 113.633 113.633 116.244 -2.611 RESID 144 (F): HA 5.289 5.289 5.447 -0.158 RESID 144 (F): C 173.728 173.728 174.439 -0.711 RESID 144 (F): CA 56.725 56.725 55.979 0.746 RESID 144 (F): CB 41.335 41.335 41.761 -0.426 RESID 144 (F): H 8.548 8.548 7.561 0.987 RESID 145 (S): N 114.684 114.684 117.397 -2.713 RESID 145 (S): HA 5.515 5.515 4.593 0.922 RESID 145 (S): C 174.934 174.934 174.897 0.037 RESID 145 (S): CA 57.356 57.356 57.689 -0.333 RESID 145 (S): CB 65.118 65.118 63.337 1.781 RESID 145 (S): H 8.425 8.425 8.437 -0.012 RESID 146 (G): N 111.303 111.303 112.686 -1.383 RESID 146 (G): C 173.182 173.182 173.323 -0.141 RESID 146 (G): CA 43.956 43.956 43.915 0.041 RESID 146 (G): H 9.069 9.069 8.180 0.889 RESID 147 (D): N 127.236 127.236 118.910 8.326 RESID 147 (D): HA 4.932 4.932 4.563 0.369 RESID 147 (D): C 175.280 175.280 176.507 -1.227 RESID 147 (D): CA 52.141 52.141 54.304 -2.163 RESID 147 (D): CB 45.216 45.216 42.779 2.437 RESID 147 (D): H 10.227 10.227 8.548 1.679 RESID 148 (K): N 118.854 118.854 122.492 -3.638 RESID 148 (K): HA 4.443 4.443 4.650 -0.207 RESID 148 (K): C 176.246 176.246 176.991 -0.745 RESID 148 (K): CA 56.733 56.733 56.287 0.446 RESID 148 (K): CB 33.737 33.737 31.969 1.768 RESID 148 (K): H 8.313 8.313 8.414 -0.101 RESID 149 (I): N 122.932 122.932 122.172 0.760 RESID 149 (I): HA 4.291 4.291 4.233 0.058 RESID 149 (I): C 177.632 177.632 176.516 1.116 RESID 149 (I): CA 59.410 59.410 60.431 -1.021 RESID 149 (I): CB 37.690 37.690 39.050 -1.360 RESID 149 (I): H 8.252 8.252 7.808 0.444 RESID 150 (K): N 128.757 128.757 122.229 6.528 RESID 150 (K): HA 3.986 3.986 4.217 -0.231 RESID 150 (K): C 176.862 176.862 177.287 -0.425 RESID 150 (K): CA 58.351 58.351 57.882 0.469 RESID 150 (K): CB 32.996 32.996 32.765 0.231 RESID 150 (K): H 8.880 8.880 8.791 0.089 RESID 151 (N): N 117.661 117.661 115.262 2.399 RESID 151 (N): HA 4.463 4.463 4.604 -0.141 RESID 151 (N): C 174.654 174.654 175.006 -0.352 RESID 151 (N): CA 54.591 54.591 54.297 0.294 RESID 151 (N): CB 37.578 37.578 37.835 -0.257 RESID 151 (N): H 9.036 9.036 8.595 0.441 RESID 152 (S): N 112.891 112.891 113.149 -0.258 RESID 152 (S): HA 4.697 4.697 4.573 0.124 RESID 152 (S): C 175.168 175.168 174.445 0.723 RESID 152 (S): CA 57.309 57.309 57.944 -0.635 RESID 152 (S): CB 64.910 64.910 64.471 0.439 RESID 152 (S): H 7.879 7.879 7.791 0.088 RESID 153 (G): N 112.014 112.014 110.210 1.804 RESID 153 (G): C 174.526 174.526 173.174 1.352 RESID 153 (G): CA 46.764 46.764 45.257 1.507 RESID 153 (G): H 8.666 8.666 7.772 0.894 RESID 154 (D): N 120.149 120.149 121.468 -1.319 RESID 154 (D): HA 4.523 4.523 4.848 -0.325 RESID 154 (D): C 175.522 175.522 175.680 -0.158 RESID 154 (D): CA 54.241 54.241 53.632 0.609 RESID 154 (D): CB 40.872 40.872 41.859 -0.987 RESID 154 (D): H 8.466 8.466 8.643 -0.177 RESID 155 (K): N 120.808 120.808 120.223 0.585 RESID 155 (K): HA 4.328 4.328 4.471 -0.143 RESID 155 (K): C 175.608 175.608 175.234 0.374 RESID 155 (K): CA 56.149 56.149 55.239 0.910 RESID 155 (K): CB 33.722 33.722 33.328 0.394 RESID 155 (K): H 7.734 7.734 8.150 -0.416 RESID 156 (V): N 116.562 116.562 115.546 1.016 RESID 156 (V): HA 4.750 4.750 4.760 -0.010 RESID 156 (V): C 175.889 175.889 175.983 -0.094 RESID 156 (V): CA 59.173 59.173 59.053 0.120 RESID 156 (V): CB 34.912 34.912 33.114 1.798 RESID 156 (V): H 7.950 7.950 8.156 -0.206 RESID 157 (A): N 125.977 125.977 128.102 -2.125 RESID 157 (A): HA 4.167 4.167 4.117 0.050 RESID 157 (A): C 176.522 176.522 176.526 -0.004 RESID 157 (A): CA 52.288 52.288 52.064 0.224 RESID 157 (A): CB 20.406 20.406 18.806 1.600 RESID 157 (A): H 7.906 7.906 8.820 -0.914 RESID 158 (E): N 120.197 120.197 124.804 -4.607 RESID 158 (E): HA 4.903 4.903 5.087 -0.184 RESID 158 (E): C 173.637 173.637 175.766 -2.129 RESID 158 (E): CA 56.047 56.047 55.055 0.992 RESID 158 (E): CB 35.003 35.003 32.423 2.579 RESID 158 (E): H 7.937 7.937 7.979 -0.042 RESID 159 (Y): N 118.334 118.334 120.963 -2.629 RESID 159 (Y): HA 5.565 5.565 5.358 0.207 RESID 159 (Y): C 174.450 174.450 174.074 0.376 RESID 159 (Y): CA 57.720 57.720 56.585 1.135 RESID 159 (Y): CB 43.959 43.959 43.397 0.562 RESID 159 (Y): H 8.459 8.459 7.752 0.707 RESID 160 (A): N 118.556 118.556 121.070 -2.514 RESID 160 (A): HA 5.504 5.504 5.384 0.120 RESID 160 (A): C 176.345 176.345 175.251 1.094 RESID 160 (A): CA 50.694 50.694 50.476 0.218 RESID 160 (A): CB 22.957 22.957 22.158 0.799 RESID 160 (A): H 8.280 8.280 8.904 -0.624 RESID 161 (I): N 120.632 120.632 121.386 -0.754 RESID 161 (I): HA 4.499 4.499 4.586 -0.087 RESID 161 (I): C 174.583 174.583 175.316 -0.733 RESID 161 (I): CA 60.379 60.379 59.922 0.457 RESID 161 (I): CB 43.741 43.741 42.250 1.491 RESID 161 (I): H 9.219 9.219 8.957 0.262 RESID 162 (S): N 124.538 124.538 121.946 2.592 RESID 162 (S): HA 3.306 3.306 3.801 -0.495 RESID 162 (S): C 175.098 175.098 175.613 -0.515 RESID 162 (S): CA 59.065 59.065 58.580 0.485 RESID 162 (S): CB 62.811 62.811 62.328 0.483 RESID 162 (S): H 9.562 9.562 8.943 0.619 RESID 163 (L): N 130.239 130.239 128.097 2.142 RESID 163 (L): HA 4.091 4.091 4.017 0.074 RESID 163 (L): C 178.459 178.459 177.945 0.514 RESID 163 (L): CA 57.766 57.766 57.774 -0.008 RESID 163 (L): CB 42.654 42.654 41.907 0.747 RESID 163 (L): H 8.248 8.248 8.076 0.172 RESID 164 (E): N 118.517 118.517 117.460 1.057 RESID 164 (E): HA 3.839 3.839 3.977 -0.138 RESID 164 (E): C 179.254 179.254 179.196 0.058 RESID 164 (E): CA 59.285 59.285 59.341 -0.056 RESID 164 (E): CB 29.291 29.291 29.069 0.222 RESID 164 (E): H 8.652 8.652 7.850 0.802 RESID 165 (E): N 117.450 117.450 118.984 -1.534 RESID 165 (E): HA 3.904 3.904 4.200 -0.296 RESID 165 (E): C 179.324 179.324 178.540 0.784 RESID 165 (E): CA 59.294 59.294 57.608 1.685 RESID 165 (E): CB 30.232 30.232 29.915 0.317 RESID 165 (E): H 7.339 7.339 7.702 -0.363 RESID 166 (L): N 120.525 120.525 120.549 -0.024 RESID 166 (L): HA 3.781 3.781 4.050 -0.269 RESID 166 (L): C 178.581 178.581 178.785 -0.204 RESID 166 (L): CA 58.558 58.558 58.005 0.553 RESID 166 (L): CB 41.547 41.547 42.086 -0.539 RESID 166 (L): H 7.582 7.582 8.000 -0.418 RESID 167 (K): N 118.242 118.242 118.807 -0.565 RESID 167 (K): HA 3.701 3.701 3.760 -0.059 RESID 167 (K): C 178.673 178.673 178.543 0.130 RESID 167 (K): CA 60.131 60.131 59.924 0.207 RESID 167 (K): CB 32.475 32.475 32.066 0.409 RESID 167 (K): H 8.759 8.759 8.236 0.523 RESID 168 (K): N 115.185 115.185 117.078 -1.893 RESID 168 (K): HA 3.900 3.900 4.017 -0.117 RESID 168 (K): C 176.750 176.750 177.916 -1.166 RESID 168 (K): CA 58.332 58.332 58.396 -0.064 RESID 168 (K): CB 32.509 32.509 31.707 0.801 RESID 168 (K): H 7.492 7.492 7.916 -0.424 RESID 169 (N): N 113.491 113.491 113.432 0.059 RESID 169 (N): HA 4.272 4.272 4.759 -0.487 RESID 169 (N): C 174.680 174.680 174.385 0.295 RESID 169 (N): CA 54.678 54.678 53.214 1.464 RESID 169 (N): CB 40.335 40.335 40.118 0.216 RESID 169 (N): H 6.740 6.740 7.847 -1.107 RESID 170 (L): N 119.584 119.584 119.221 0.363 RESID 170 (L): HA 4.107 4.107 4.554 -0.447 RESID 170 (L): C 173.992 173.992 176.964 -2.972 RESID 170 (L): CA 54.219 54.219 54.525 -0.306 RESID 170 (L): CB 41.488 41.488 43.197 -1.709 RESID 170 (L): H 7.686 7.686 7.446 0.240 N HA C CA CB H RESID 23 (H): 0.615 -0.912 0.491 0.273 -0.748 0.034 RESID 24 (T): 2.971 -0.109 0.834 0.270 0.706 0.198 RESID 25 (S): -3.534 -0.312 0.930 0.139 -0.525 0.068 RESID 26 (Y): -1.636 0.015 -1.171 -0.122 -0.276 0.007 RESID 27 (D): -1.874 -0.065 0.505 0.207 -0.656 -0.522 RESID 28 (E): 2.431 -0.389 1.149 1.409 -1.274 -0.167 RESID 29 (Q): -0.285 -0.432 1.047 1.085 -1.972 -0.164 RESID 30 (S): 1.231 -0.321 0.156 0.917 -1.066 -0.117 RESID 31 (S): -2.018 -0.184 0.287 0.588 0.236 -0.252 RESID 32 (G): 1.973 ----- 0.990 0.863 ----- -0.039 RESID 33 (E): 1.232 -0.164 0.737 0.642 0.022 -0.065 RESID 34 (S): 1.645 -0.103 0.941 0.916 -0.385 0.041 RESID 35 (K): -1.523 -0.135 0.459 0.034 0.989 -0.078 RESID 36 (V): -3.535 -0.252 0.584 0.958 1.842 -0.342 RESID 37 (K): 4.649 -0.054 0.007 -0.165 -0.263 0.380 RESID 38 (K): 3.431 -0.281 0.528 0.939 -1.225 0.062 RESID 39 (I): -0.120 0.222 -1.533 -0.561 0.028 -0.167 RESID 40 (E): 5.339 0.249 0.010 -2.022 2.023 0.867 RESID 41 (F): 5.078 0.072 -3.145 0.660 0.581 0.695 RESID 42 (S): 1.127 -0.154 1.035 0.838 -0.917 0.690 RESID 43 (K): 2.739 0.390 0.652 0.503 -1.151 0.626 RESID 44 (F): 2.666 0.049 -1.455 -0.441 -0.732 -0.275 RESID 45 (T): -1.959 0.295 0.118 -0.307 0.321 0.328 RESID 46 (V): -1.907 0.108 -0.511 -0.054 0.340 0.746 RESID 47 (K): 1.233 0.580 0.570 -0.859 -0.736 0.230 RESID 48 (I): 1.837 0.661 -0.040 -1.542 1.649 0.659 RESID 49 (K): 0.769 -0.003 0.653 0.913 0.894 0.368 RESID 50 (N): -0.827 0.308 -0.144 -0.715 -0.103 -0.058 RESID 51 (K): -0.251 -0.006 0.878 -0.272 0.905 -0.936 RESID 52 (D): -1.842 -0.103 0.469 -2.125 -1.235 0.495 RESID 53 (K): -2.715 -0.043 -0.058 0.035 -0.510 -0.309 RESID 54 (S): 1.918 -0.028 -0.694 0.626 0.692 0.267 RESID 55 (G): -1.259 ----- 0.342 -0.256 ----- 0.027 RESID 56 (N): 3.596 0.109 0.631 0.841 -0.468 0.679 RESID 57 (W): 0.123 -0.149 0.312 0.354 0.230 0.184 RESID 58 (T): 0.022 -0.132 -0.173 0.071 0.482 0.249 RESID 59 (D): -1.520 -0.001 -0.009 1.884 -1.057 -0.077 RESID 60 (L): 1.346 -0.065 -0.062 1.532 -1.135 0.202 RESID 61 (G): -1.815 ----- -0.828 1.150 ----- -0.278 RESID 62 (D): 3.674 -0.013 -0.594 -0.469 -1.614 0.753 RESID 63 (L): 1.469 0.243 -0.575 -0.887 -0.342 0.698 RESID 64 (V): -0.849 0.279 0.229 -1.105 2.427 0.424 RESID 65 (V): 0.635 0.056 -1.073 0.006 1.264 0.309 RESID 66 (R): -4.076 0.567 -0.386 -0.265 1.997 -0.414 RESID 67 (K): -1.660 0.133 -0.125 0.203 0.180 0.611 RESID 68 (E): 4.974 0.442 -2.187 -2.102 1.614 0.206 RESID 69 (E): -0.025 -0.268 0.851 1.359 -0.646 0.009 RESID 70 (N): -0.547 -0.160 0.531 -0.112 0.559 0.044 RESID 71 (G): 2.097 ----- 1.076 -0.057 ----- 1.379 RESID 72 (I): 1.551 0.208 -0.190 -0.473 1.705 -0.177 RESID 73 (D): 1.115 0.132 0.293 0.782 0.266 0.215 RESID 74 (T): -2.963 0.367 0.224 -0.775 -0.488 -0.022 RESID 75 (G): 2.154 ----- -1.278 -0.131 ----- 0.887 RESID 76 (L): -1.338 0.374 0.072 -1.313 2.659 0.360 RESID 77 (N): 0.012 0.308 -0.548 -0.811 -0.708 0.167 RESID 78 (A): 1.661 0.423 0.066 -0.644 1.798 0.539 RESID 79 (G): 6.584 ----- -0.121 1.901 ----- 1.227 RESID 80 (G): -0.849 ----- -0.363 0.007 ----- 0.726 RESID 81 (H): 5.374 -0.177 0.646 1.865 1.565 0.556 RESID 82 (S): 5.471 -0.084 -0.002 -0.790 -1.303 -0.437 RESID 83 (A): -0.046 -0.153 0.501 -0.364 1.165 -0.941 RESID 84 (T): 1.977 -0.108 -1.345 0.840 0.145 0.080 RESID 85 (F): 6.395 0.230 2.379 1.232 -2.423 0.943 RESID 86 (F): 0.197 0.025 0.022 1.994 0.016 -0.135 RESID 87 (S): 1.477 0.218 0.037 0.044 0.286 0.102 RESID 88 (L): 1.410 0.075 0.256 0.874 -1.152 0.104 RESID 89 (E): 1.193 0.007 -0.353 0.380 1.355 0.250 RESID 90 (E): -0.497 0.043 0.166 -0.767 -0.069 -0.040 RESID 91 (E): -2.384 0.029 -0.123 0.614 -0.016 0.423 RESID 92 (V): 1.645 0.091 -0.750 -0.709 0.862 -0.250 RESID 93 (V): -0.918 -0.324 -1.049 0.445 0.339 0.028 RESID 94 (N): 0.431 -0.061 0.998 0.955 -0.230 -0.347 RESID 95 (N): -0.075 0.181 -1.183 0.292 1.027 0.730 RESID 96 (F): -0.986 -0.956 -2.124 -0.364 -0.184 0.007 RESID 97 (V): -2.226 -0.315 -0.663 0.308 0.597 -0.075 RESID 98 (K): -0.770 -0.233 -0.464 0.326 0.374 -0.298 RESID 99 (V): 2.462 -0.651 2.959 0.759 0.224 0.934 RESID 100 (M): -0.862 -0.312 -1.594 0.004 -1.935 0.188 RESID 101 (T): -10.031 0.009 0.575 -1.527 0.155 -0.713 RESID 102 (E): -4.427 -0.028 1.518 0.641 -0.285 -0.176 RESID 103 (G): 2.471 ----- -2.001 -1.536 ----- 0.267 RESID 104 (G): 1.582 ----- 0.085 -0.531 ----- 0.200 RESID 105 (S): 0.044 0.519 0.500 -1.168 1.702 0.654 RESID 106 (F): -5.232 0.064 -2.993 -0.041 -1.820 0.417 RESID 107 (K): -0.916 -0.543 -0.944 -0.179 0.351 -0.413 RESID 108 (T): 1.980 -0.266 -0.700 0.956 -2.122 -0.691 RESID 109 (S): -0.539 0.301 2.188 -2.110 -0.930 0.397 RESID 110 (L): 5.949 -0.222 -0.016 0.653 0.124 -0.796 RESID 111 (Y): 0.985 -0.502 -0.937 1.015 0.948 0.052 RESID 112 (Y): -3.947 -0.288 0.243 -0.273 0.620 -0.203 RESID 113 (G): -0.017 ----- -1.786 1.319 ----- -0.546 RESID 114 (Y): -1.253 0.287 -0.789 -3.586 1.291 0.392 RESID 115 (K): -5.236 -0.195 -1.037 1.553 0.509 -2.683 RESID 116 (E): -1.410 0.415 2.503 -0.919 0.955 -0.956 RESID 117 (E): 2.581 ----- 1.946 2.384 0.685 0.126 RESID 118 (Q): -0.607 -0.175 0.191 0.684 -0.978 -0.147 RESID 119 (S): -1.805 -0.231 -0.407 -0.746 0.982 0.481 RESID 120 (V): 2.535 0.045 -2.424 -0.239 0.612 -1.278 RESID 121 (I): -0.379 0.183 -0.327 -0.539 -0.207 -0.850 RESID 122 (N): 1.334 -0.019 1.695 0.824 -1.038 0.199 RESID 123 (G): 1.357 ----- 0.468 0.220 ----- -0.060 RESID 124 (I): -4.615 0.249 0.358 -0.325 2.184 0.912 RESID 125 (Q): -1.672 0.294 0.054 -1.263 1.308 0.049 RESID 126 (N): 1.098 0.432 -0.482 -0.214 -0.219 -0.600 RESID 127 (K): -2.649 -0.069 0.244 -0.381 0.202 -0.325 RESID 128 (E): 5.164 0.193 -0.796 -0.794 0.402 0.353 RESID 129 (I): 2.284 -0.115 -0.720 -0.099 -2.835 0.309 RESID 130 (I): -2.110 0.076 1.018 -0.174 1.587 -0.299 RESID 131 (T): -1.102 0.550 -0.066 -1.903 0.872 0.937 RESID 132 (K): -0.595 -0.002 0.053 -0.318 0.483 0.276 RESID 133 (I): -0.868 0.209 0.113 -0.099 -0.128 -0.203 RESID 134 (E): 0.363 0.056 -0.373 0.082 0.549 0.497 RESID 135 (K): 0.263 0.007 0.026 -1.091 -0.101 0.159 RESID 136 (I): 5.568 -0.253 -0.202 -0.655 0.008 0.822 RESID 137 (D): 9.642 -0.512 -0.663 1.635 -2.159 0.832 RESID 138 (G): -4.602 ----- -0.530 0.741 ----- 0.468 RESID 139 (T): 0.123 0.152 -0.819 -0.686 1.721 -0.187 RESID 140 (E): -1.619 0.131 0.483 1.007 1.309 0.130 RESID 141 (Y): 0.797 -0.458 -0.620 0.103 -0.326 0.478 RESID 142 (I): 0.948 -0.247 0.456 -0.950 -3.680 0.043 RESID 143 (T): -0.343 0.887 0.962 -1.153 -0.085 0.352 RESID 144 (F): -2.611 -0.158 -0.711 0.746 -0.426 0.987 RESID 145 (S): -2.713 0.922 0.037 -0.333 1.781 -0.012 RESID 146 (G): -1.383 ----- -0.141 0.041 ----- 0.889 RESID 147 (D): 8.326 0.369 -1.227 -2.163 2.437 1.679 RESID 148 (K): -3.638 -0.207 -0.745 0.446 1.768 -0.101 RESID 149 (I): 0.760 0.058 1.116 -1.021 -1.360 0.444 RESID 150 (K): 6.528 -0.231 -0.425 0.469 0.231 0.089 RESID 151 (N): 2.399 -0.141 -0.352 0.294 -0.257 0.441 RESID 152 (S): -0.258 0.124 0.723 -0.635 0.439 0.088 RESID 153 (G): 1.804 ----- 1.352 1.507 ----- 0.894 RESID 154 (D): -1.319 -0.325 -0.158 0.609 -0.987 -0.177 RESID 155 (K): 0.585 -0.143 0.374 0.910 0.394 -0.416 RESID 156 (V): 1.016 -0.010 -0.094 0.120 1.798 -0.206 RESID 157 (A): -2.125 0.050 -0.004 0.224 1.600 -0.914 RESID 158 (E): -4.607 -0.184 -2.129 0.992 2.579 -0.042 RESID 159 (Y): -2.629 0.207 0.376 1.135 0.562 0.707 RESID 160 (A): -2.514 0.120 1.094 0.218 0.799 -0.624 RESID 161 (I): -0.754 -0.087 -0.733 0.457 1.491 0.262 RESID 162 (S): 2.592 -0.495 -0.515 0.485 0.483 0.619 RESID 163 (L): 2.142 0.074 0.514 -0.008 0.747 0.172 RESID 164 (E): 1.057 -0.138 0.058 -0.056 0.222 0.802 RESID 165 (E): -1.534 -0.296 0.784 1.685 0.317 -0.363 RESID 166 (L): -0.024 -0.269 -0.204 0.553 -0.539 -0.418 RESID 167 (K): -0.565 -0.059 0.130 0.207 0.409 0.523 RESID 168 (K): -1.893 -0.117 -1.166 -0.064 0.801 -0.424 RESID 169 (N): 0.059 -0.487 0.295 1.464 0.216 -1.107 RESID 170 (L): 0.363 -0.447 -2.972 -0.306 -1.709 0.240 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 149 Average Difference: -0.317 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 162 Average Difference: -0.010 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 149 Average Difference: 0.057 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 149 Average Difference: -0.071 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 135 Average Difference: -0.181 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 149 Average Difference: -0.113 +/- 0.555 ppm