For BMRB entry 17890: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.619 -2.325 RESID 8 (H): HA 4.622 4.622 5.363 -0.741 RESID 8 (H): CA 55.661 55.661 55.308 0.353 RESID 8 (H): CB 29.880 29.880 31.799 -1.919 RESID 9 (H): HA 4.646 4.646 4.788 -0.142 RESID 9 (H): CA 55.684 55.684 55.107 0.577 RESID 9 (H): CB 29.831 29.831 33.284 -3.453 RESID 10 (H): N 120.811 120.811 116.420 4.391 RESID 10 (H): HA 4.680 4.680 4.847 -0.167 RESID 10 (H): C 174.875 174.875 175.300 -0.425 RESID 10 (H): CA 55.746 55.746 55.147 0.599 RESID 10 (H): CB 29.889 29.889 33.529 -3.640 RESID 10 (H): H 8.583 8.583 7.281 1.302 RESID 11 (S): N 118.009 118.009 114.397 3.612 RESID 11 (S): HA 4.424 4.424 4.067 0.357 RESID 11 (S): C 174.962 174.962 174.006 0.956 RESID 11 (S): CA 58.660 58.660 59.335 -0.675 RESID 11 (S): CB 63.822 63.822 62.007 1.815 RESID 11 (S): H 8.438 8.438 8.655 -0.217 RESID 12 (G): N 111.011 111.011 106.173 4.838 RESID 12 (G): C 173.907 173.907 173.036 0.871 RESID 12 (G): CA 45.421 45.421 45.218 0.203 RESID 12 (G): H 8.433 8.433 7.844 0.589 RESID 13 (D): N 120.291 120.291 119.096 1.195 RESID 13 (D): HA 4.662 4.662 4.834 -0.172 RESID 13 (D): C 176.115 176.115 175.656 0.459 RESID 13 (D): CA 54.303 54.303 53.756 0.547 RESID 13 (D): CB 41.465 41.465 41.158 0.306 RESID 13 (D): H 8.153 8.153 8.208 -0.055 RESID 14 (S): N 116.987 116.987 114.868 2.119 RESID 14 (S): HA 4.754 4.754 4.785 -0.031 RESID 14 (S): CA 56.469 56.469 56.045 0.424 RESID 14 (S): CB 63.553 63.553 63.266 0.287 RESID 14 (S): H 8.210 8.210 7.752 0.458 RESID 15 (P): HA 4.442 4.442 4.463 -0.021 RESID 15 (P): C 176.424 176.424 176.113 0.311 RESID 15 (P): CA 63.233 63.233 63.042 0.191 RESID 15 (P): CB 32.148 32.148 32.328 -0.180 RESID 16 (A): N 124.219 124.219 122.644 1.575 RESID 16 (A): HA 4.350 4.350 4.500 -0.150 RESID 16 (A): C 177.552 177.552 176.480 1.072 RESID 16 (A): CA 52.433 52.433 52.206 0.227 RESID 16 (A): CB 19.319 19.319 20.241 -0.922 RESID 16 (A): H 8.284 8.284 8.309 -0.025 RESID 17 (V): N 119.504 119.504 118.478 1.026 RESID 17 (V): HA 4.249 4.249 4.381 -0.132 RESID 17 (V): C 176.322 176.322 175.201 1.121 RESID 17 (V): CA 62.278 62.278 62.194 0.084 RESID 17 (V): CB 32.957 32.957 33.825 -0.868 RESID 17 (V): H 8.046 8.046 7.639 0.407 RESID 18 (T): N 118.186 118.186 117.505 0.681 RESID 18 (T): HA 4.473 4.473 4.605 -0.132 RESID 18 (T): C 174.248 174.248 174.827 -0.579 RESID 18 (T): CA 61.565 61.565 61.511 0.054 RESID 18 (T): CB 70.165 70.165 69.457 0.708 RESID 18 (T): H 8.276 8.276 8.378 -0.102 RESID 19 (L): N 125.265 125.265 119.914 5.351 RESID 19 (L): HA 4.293 4.293 4.008 0.285 RESID 19 (L): C 175.689 175.689 175.673 0.016 RESID 19 (L): CA 55.427 55.427 55.766 -0.339 RESID 19 (L): CB 43.279 43.279 41.373 1.906 RESID 19 (L): H 8.091 8.091 8.231 -0.140 RESID 20 (S): N 114.622 114.622 115.031 -0.409 RESID 20 (S): HA 4.947 4.947 4.883 0.064 RESID 20 (S): C 174.220 174.220 173.358 0.862 RESID 20 (S): CA 56.583 56.583 57.369 -0.786 RESID 20 (S): CB 65.653 65.653 65.937 -0.284 RESID 20 (S): H 7.316 7.316 8.183 -0.867 RESID 21 (A): N 125.517 125.517 124.131 1.386 RESID 21 (A): HA 4.668 4.668 4.999 -0.331 RESID 21 (A): C 177.960 177.960 177.598 0.362 RESID 21 (A): CA 54.010 54.010 52.486 1.524 RESID 21 (A): CB 19.225 19.225 19.426 -0.201 RESID 21 (A): H 8.993 8.993 8.553 0.440 RESID 22 (G): N 109.543 109.543 112.007 -2.464 RESID 22 (G): C 170.422 170.422 172.076 -1.654 RESID 22 (G): CA 45.381 45.381 45.081 0.300 RESID 22 (G): H 8.411 8.411 9.029 -0.618 RESID 23 (N): N 119.649 119.649 119.973 -0.324 RESID 23 (N): HA 5.887 5.887 5.723 0.164 RESID 23 (N): C 175.207 175.207 174.568 0.639 RESID 23 (N): CA 51.821 51.821 52.699 -0.878 RESID 23 (N): CB 38.755 38.755 39.965 -1.210 RESID 23 (N): H 8.092 8.092 8.378 -0.286 RESID 24 (Y): N 120.889 120.889 121.516 -0.627 RESID 24 (Y): HA 5.255 5.255 5.156 0.099 RESID 24 (Y): C 175.667 175.667 174.449 1.218 RESID 24 (Y): CA 58.113 58.113 57.254 0.859 RESID 24 (Y): CB 43.826 43.826 43.703 0.123 RESID 24 (Y): H 9.914 9.914 9.025 0.889 RESID 25 (I): N 115.978 115.978 113.586 2.392 RESID 25 (I): HA 5.086 5.086 5.065 0.021 RESID 25 (I): C 175.200 175.200 174.257 0.943 RESID 25 (I): CA 60.545 60.545 59.602 0.943 RESID 25 (I): CB 41.122 41.122 41.868 -0.746 RESID 25 (I): H 9.216 9.216 9.309 -0.093 RESID 26 (I): N 123.957 123.957 122.538 1.419 RESID 26 (I): HA 4.976 4.976 5.246 -0.270 RESID 26 (I): C 174.810 174.810 174.911 -0.101 RESID 26 (I): CA 60.609 60.609 60.233 0.376 RESID 26 (I): CB 41.122 41.122 40.247 0.875 RESID 26 (I): H 9.559 9.559 9.060 0.499 RESID 27 (Y): N 121.371 121.371 124.013 -2.642 RESID 27 (Y): HA 6.190 6.190 5.559 0.631 RESID 27 (Y): C 173.963 173.963 173.495 0.468 RESID 27 (Y): CA 54.669 54.669 54.876 -0.207 RESID 27 (Y): CB 41.698 41.698 40.915 0.783 RESID 27 (Y): H 9.378 9.378 9.090 0.288 RESID 28 (N): N 121.991 121.991 119.946 2.045 RESID 28 (N): HA 3.768 3.768 4.006 -0.238 RESID 28 (N): C 174.352 174.352 176.055 -1.703 RESID 28 (N): CA 55.120 55.120 53.386 1.734 RESID 28 (N): CB 41.446 41.446 39.889 1.557 RESID 28 (N): H 8.466 8.466 8.478 -0.012 RESID 29 (R): N 121.103 121.103 127.257 -6.154 RESID 29 (R): HA 3.861 3.861 4.140 -0.279 RESID 29 (R): C 173.635 173.635 177.460 -3.825 RESID 29 (R): CA 59.293 59.293 57.554 1.739 RESID 29 (R): CB 30.399 30.399 29.868 0.531 RESID 29 (R): H 7.756 7.756 8.271 -0.515 RESID 30 (V): N 118.412 118.412 117.566 0.846 RESID 30 (V): HA 3.944 3.944 3.820 0.124 RESID 30 (V): C 176.199 176.199 175.749 0.450 RESID 30 (V): CA 62.577 62.577 63.941 -1.365 RESID 30 (V): CB 30.222 30.222 32.256 -2.034 RESID 30 (V): H 8.976 8.976 7.655 1.321 RESID 31 (L): N 125.418 125.418 114.377 11.041 RESID 31 (L): HA 4.485 4.485 4.020 0.465 RESID 31 (L): C 179.123 179.123 176.146 2.977 RESID 31 (L): CA 54.025 54.025 55.416 -1.391 RESID 31 (L): CB 45.581 45.581 40.995 4.586 RESID 31 (L): H 8.856 8.856 7.470 1.386 RESID 32 (S): N 116.890 116.890 116.114 0.776 RESID 32 (S): HA 5.365 5.365 4.741 0.624 RESID 32 (S): CA 57.269 57.269 56.197 1.072 RESID 32 (S): CB 62.213 62.213 64.724 -2.511 RESID 32 (S): H 9.307 9.307 8.360 0.947 RESID 33 (P): HA 3.880 3.880 4.464 -0.584 RESID 33 (P): C 175.137 175.137 177.589 -2.452 RESID 33 (P): CA 65.285 65.285 64.302 0.983 RESID 33 (P): CB 32.031 32.031 31.616 0.415 RESID 34 (R): N 110.279 110.279 119.600 -9.321 RESID 34 (R): HA 4.492 4.492 4.255 0.237 RESID 34 (R): C 176.844 176.844 177.146 -0.302 RESID 34 (R): CA 54.436 54.436 55.772 -1.336 RESID 34 (R): CB 30.584 30.584 30.407 0.177 RESID 34 (R): H 7.257 7.257 7.820 -0.563 RESID 35 (G): N 110.288 110.288 105.817 4.471 RESID 35 (G): C 173.336 173.336 173.862 -0.526 RESID 35 (G): CA 47.030 47.030 44.867 2.163 RESID 35 (G): H 8.589 8.589 7.871 0.718 RESID 36 (E): N 116.838 116.838 118.299 -1.461 RESID 36 (E): HA 4.348 4.348 4.559 -0.211 RESID 36 (E): C 176.915 176.915 175.514 1.401 RESID 36 (E): CA 54.907 54.907 53.937 0.970 RESID 36 (E): CB 30.415 30.415 33.116 -2.701 RESID 36 (E): H 7.769 7.769 7.729 0.040 RESID 37 (K): N 123.775 123.775 120.638 3.137 RESID 37 (K): HA 4.423 4.423 4.154 0.269 RESID 37 (K): C 176.067 176.067 175.551 0.516 RESID 37 (K): CA 56.901 56.901 57.583 -0.682 RESID 37 (K): CB 33.674 33.674 32.765 0.909 RESID 37 (K): H 8.667 8.667 8.616 0.051 RESID 38 (L): N 126.658 126.658 126.120 0.538 RESID 38 (L): HA 4.227 4.227 4.932 -0.705 RESID 38 (L): C 174.332 174.332 175.000 -0.668 RESID 38 (L): CA 53.343 53.343 53.601 -0.258 RESID 38 (L): CB 41.651 41.651 43.075 -1.424 RESID 38 (L): H 10.455 10.455 8.987 1.468 RESID 39 (A): N 127.018 127.018 126.918 0.100 RESID 39 (A): HA 5.229 5.229 5.218 0.011 RESID 39 (A): C 178.694 178.694 176.189 2.505 RESID 39 (A): CA 50.225 50.225 50.291 -0.066 RESID 39 (A): CB 21.349 21.349 20.584 0.765 RESID 39 (A): H 8.773 8.773 8.559 0.214 RESID 40 (L): N 126.771 126.771 124.447 2.324 RESID 40 (L): HA 4.354 4.354 4.556 -0.202 RESID 40 (L): C 178.309 178.309 176.518 1.791 RESID 40 (L): CA 56.845 56.845 56.051 0.794 RESID 40 (L): CB 43.323 43.323 42.985 0.338 RESID 40 (L): H 9.665 9.665 8.798 0.867 RESID 41 (T): N 126.578 126.578 125.118 1.460 RESID 41 (T): HA 4.916 4.916 5.144 -0.229 RESID 41 (T): C 172.547 172.547 173.391 -0.844 RESID 41 (T): CA 63.253 63.253 61.441 1.812 RESID 41 (T): CB 71.832 71.832 70.430 1.402 RESID 41 (T): H 9.802 9.802 9.193 0.609 RESID 42 (Y): N 130.506 130.506 129.751 0.755 RESID 42 (Y): HA 5.102 5.102 4.651 0.451 RESID 42 (Y): CA 53.986 53.986 58.326 -4.340 RESID 42 (Y): CB 39.155 39.155 38.742 0.413 RESID 42 (Y): H 9.428 9.428 8.886 0.542 RESID 43 (P): HA 4.490 4.490 4.399 0.091 RESID 43 (P): CA 63.573 63.573 63.274 0.299 RESID 43 (P): CB 32.644 32.644 32.837 -0.193 RESID 44 (G): N 113.736 113.736 107.209 6.527 RESID 44 (G): C 171.790 171.790 173.300 -1.510 RESID 44 (G): CA 45.716 45.716 45.252 0.464 RESID 44 (G): H 8.337 8.337 7.710 0.627 RESID 45 (R): N 113.899 113.899 116.647 -2.748 RESID 45 (R): HA 4.576 4.576 4.547 0.029 RESID 45 (R): C 175.151 175.151 173.766 1.385 RESID 45 (R): CA 54.165 54.165 53.918 0.247 RESID 45 (R): CB 33.219 33.219 31.907 1.312 RESID 45 (R): H 6.463 6.463 7.339 -0.876 RESID 46 (Q): N 119.000 119.000 118.817 0.183 RESID 46 (Q): HA 4.449 4.449 4.456 -0.007 RESID 46 (Q): C 177.282 177.282 176.656 0.626 RESID 46 (Q): CA 56.613 56.613 55.107 1.506 RESID 46 (Q): CB 30.496 30.496 29.421 1.075 RESID 46 (Q): H 8.683 8.683 8.518 0.165 RESID 47 (R): N 113.526 113.526 116.991 -3.465 RESID 47 (R): HA 3.530 3.530 4.088 -0.558 RESID 47 (R): C 174.130 174.130 175.165 -1.035 RESID 47 (R): CA 58.816 58.816 57.093 1.723 RESID 47 (R): CB 29.070 29.070 27.231 1.839 RESID 47 (R): H 9.677 9.677 8.665 1.012 RESID 48 (T): N 114.672 114.672 114.743 -0.071 RESID 48 (T): HA 4.938 4.938 4.738 0.200 RESID 48 (T): CA 59.987 59.987 59.577 0.410 RESID 48 (T): CB 71.947 71.947 70.833 1.114 RESID 48 (T): H 8.104 8.104 7.564 0.540 RESID 49 (P): HA 4.368 4.368 4.547 -0.179 RESID 49 (P): C 175.651 175.651 176.307 -0.656 RESID 49 (P): CA 64.181 64.181 63.236 0.945 RESID 49 (P): CB 32.697 32.697 32.225 0.472 RESID 50 (V): N 122.562 122.562 119.896 2.666 RESID 50 (V): HA 3.947 3.947 4.273 -0.326 RESID 50 (V): C 174.493 174.493 175.731 -1.238 RESID 50 (V): CA 63.811 63.811 61.056 2.755 RESID 50 (V): CB 32.168 32.168 34.092 -1.924 RESID 50 (V): H 8.123 8.123 8.150 -0.027 RESID 51 (T): N 113.549 113.549 118.645 -5.096 RESID 51 (T): HA 5.372 5.372 4.678 0.694 RESID 51 (T): C 174.841 174.841 172.662 2.179 RESID 51 (T): CA 59.196 59.196 60.965 -1.769 RESID 51 (T): CB 72.703 72.703 72.000 0.703 RESID 51 (T): H 7.057 7.057 8.170 -1.113 RESID 52 (V): N 107.374 107.374 120.669 -13.295 RESID 52 (V): HA 5.514 5.514 5.045 0.469 RESID 52 (V): C 175.697 175.697 174.190 1.507 RESID 52 (V): CA 58.472 58.472 59.885 -1.413 RESID 52 (V): CB 34.774 34.774 35.070 -0.296 RESID 52 (V): H 8.062 8.062 8.593 -0.531 RESID 53 (S): N 114.662 114.662 121.617 -6.955 RESID 53 (S): HA 4.690 4.690 4.985 -0.295 RESID 53 (S): CA 56.828 56.828 55.640 1.188 RESID 53 (S): CB 64.789 64.789 65.599 -0.810 RESID 53 (S): H 8.681 8.681 9.066 -0.385 RESID 54 (P): HA 4.776 4.776 4.675 0.101 RESID 54 (P): C 177.724 177.724 176.417 1.307 RESID 54 (P): CA 63.425 63.425 62.881 0.544 RESID 54 (P): CB 32.097 32.097 32.130 -0.033 RESID 55 (L): N 128.655 128.655 124.896 3.759 RESID 55 (L): HA 4.527 4.527 4.232 0.295 RESID 55 (L): C 178.696 178.696 176.409 2.287 RESID 55 (L): CA 56.246 56.246 56.178 0.068 RESID 55 (L): CB 43.606 43.606 42.328 1.278 RESID 55 (L): H 8.675 8.675 8.405 0.270 RESID 56 (D): N 126.651 126.651 125.800 0.851 RESID 56 (D): HA 4.709 4.709 4.788 -0.079 RESID 56 (D): C 177.729 177.729 176.903 0.826 RESID 56 (D): CA 53.623 53.623 54.029 -0.406 RESID 56 (D): CB 41.632 41.632 44.039 -2.407 RESID 56 (D): H 9.683 9.683 9.481 0.202 RESID 57 (G): N 109.299 109.299 109.016 0.283 RESID 57 (G): C 174.558 174.558 174.467 0.091 RESID 57 (G): CA 45.955 45.955 44.890 1.065 RESID 57 (G): H 8.157 8.157 8.635 -0.478 RESID 58 (S): N 116.740 116.740 115.775 0.965 RESID 58 (S): HA 4.288 4.288 4.484 -0.196 RESID 58 (S): C 177.252 177.252 176.177 1.075 RESID 58 (S): CA 58.737 58.737 57.718 1.019 RESID 58 (S): CB 64.576 64.576 64.673 -0.097 RESID 58 (S): H 8.328 8.328 7.764 0.564 RESID 59 (S): N 119.768 119.768 117.311 2.457 RESID 59 (S): HA 4.046 4.046 4.125 -0.079 RESID 59 (S): C 176.671 176.671 175.738 0.933 RESID 59 (S): CA 61.691 61.691 60.788 0.902 RESID 59 (S): CB 63.154 63.154 62.807 0.347 RESID 59 (S): H 9.020 9.020 8.796 0.224 RESID 60 (E): N 119.133 119.133 119.933 -0.800 RESID 60 (E): HA 4.186 4.186 3.997 0.189 RESID 60 (E): C 177.435 177.435 177.967 -0.532 RESID 60 (E): CA 60.033 60.033 58.649 1.384 RESID 60 (E): CB 28.226 28.226 29.337 -1.111 RESID 60 (E): H 8.832 8.832 7.870 0.962 RESID 61 (Q): N 118.818 118.818 116.175 2.643 RESID 61 (Q): HA 5.177 5.177 4.781 0.396 RESID 61 (Q): C 173.254 173.254 174.773 -1.519 RESID 61 (Q): CA 54.373 54.373 55.656 -1.283 RESID 61 (Q): CB 27.922 27.922 30.135 -2.213 RESID 61 (Q): H 7.648 7.648 7.540 0.108 RESID 62 (A): N 122.562 122.562 122.199 0.363 RESID 62 (A): HA 5.064 5.064 4.505 0.559 RESID 62 (A): C 176.637 176.637 175.466 1.171 RESID 62 (A): CA 51.179 51.179 50.844 0.335 RESID 62 (A): CB 20.595 20.595 21.256 -0.661 RESID 62 (A): H 7.315 7.315 6.810 0.505 RESID 63 (W): N 124.787 124.787 119.732 5.055 RESID 63 (W): HA 4.964 4.964 5.304 -0.340 RESID 63 (W): C 174.351 174.351 175.250 -0.899 RESID 63 (W): CA 55.902 55.902 56.142 -0.240 RESID 63 (W): CB 32.117 32.117 33.884 -1.767 RESID 63 (W): H 9.544 9.544 9.051 0.493 RESID 64 (I): N 122.482 122.482 119.279 3.203 RESID 64 (I): HA 4.694 4.694 4.936 -0.242 RESID 64 (I): C 177.078 177.078 174.255 2.823 RESID 64 (I): CA 61.031 61.031 60.581 0.450 RESID 64 (I): CB 40.369 40.369 41.225 -0.856 RESID 64 (I): H 10.235 10.235 9.443 0.792 RESID 65 (L): N 132.183 132.183 128.755 3.428 RESID 65 (L): HA 5.465 5.465 5.506 -0.041 RESID 65 (L): C 177.048 177.048 174.453 2.595 RESID 65 (L): CA 54.349 54.349 53.819 0.530 RESID 65 (L): CB 42.344 42.344 46.111 -3.767 RESID 65 (L): H 9.432 9.432 9.320 0.112 RESID 66 (R): N 120.807 120.807 125.936 -5.129 RESID 66 (R): HA 4.888 4.888 4.948 -0.060 RESID 66 (R): C 175.275 175.275 174.456 0.819 RESID 66 (R): CA 55.055 55.055 54.450 0.605 RESID 66 (R): CB 32.991 32.991 34.355 -1.365 RESID 66 (R): H 8.491 8.491 8.580 -0.089 RESID 67 (S): N 119.709 119.709 116.659 3.050 RESID 67 (S): HA 3.186 3.186 3.390 -0.204 RESID 67 (S): C 174.508 174.508 173.429 1.079 RESID 67 (S): CA 58.521 58.521 59.173 -0.652 RESID 67 (S): CB 62.590 62.590 63.387 -0.797 RESID 67 (S): H 8.557 8.557 8.711 -0.154 RESID 68 (Y): N 131.011 131.011 127.541 3.470 RESID 68 (Y): HA 4.448 4.448 4.546 -0.098 RESID 68 (Y): C 174.687 174.687 174.886 -0.199 RESID 68 (Y): CA 59.765 59.765 59.341 0.424 RESID 68 (Y): CB 38.988 38.988 41.157 -2.169 RESID 68 (Y): H 8.531 8.531 8.470 0.061 RESID 69 (D): N 117.066 117.066 119.901 -2.835 RESID 69 (D): HA 4.625 4.625 4.817 -0.192 RESID 69 (D): C 176.455 176.455 176.216 0.239 RESID 69 (D): CA 53.091 53.091 54.029 -0.938 RESID 69 (D): CB 42.147 42.147 42.977 -0.830 RESID 69 (D): H 7.122 7.122 7.769 -0.647 RESID 70 (S): N 122.869 122.869 120.181 2.688 RESID 70 (S): HA 4.270 4.270 4.056 0.214 RESID 70 (S): C 177.010 177.010 176.232 0.778 RESID 70 (S): CA 60.837 60.837 61.530 -0.693 RESID 70 (S): CB 62.722 62.722 63.257 -0.535 RESID 70 (S): H 8.757 8.757 8.811 -0.054 RESID 71 (N): N 119.873 119.873 119.618 0.255 RESID 71 (N): HA 4.571 4.571 4.572 -0.001 RESID 71 (N): C 176.226 176.226 175.966 0.260 RESID 71 (N): CA 55.714 55.714 55.402 0.312 RESID 71 (N): CB 38.641 38.641 38.440 0.201 RESID 71 (N): H 8.342 8.342 8.659 -0.317 RESID 72 (S): N 112.202 112.202 112.998 -0.796 RESID 72 (S): HA 4.567 4.567 4.696 -0.129 RESID 72 (S): C 173.789 173.789 173.568 0.221 RESID 72 (S): CA 57.816 57.816 57.620 0.196 RESID 72 (S): CB 63.935 63.935 64.446 -0.511 RESID 72 (S): H 7.560 7.560 7.714 -0.154 RESID 73 (N): N 117.437 117.437 118.742 -1.305 RESID 73 (N): HA 4.534 4.534 4.404 0.130 RESID 73 (N): C 173.647 173.647 174.134 -0.487 RESID 73 (N): CA 54.523 54.523 54.527 -0.004 RESID 73 (N): CB 37.213 37.213 37.157 0.056 RESID 73 (N): H 7.940 7.940 8.059 -0.119 RESID 74 (T): N 104.227 104.227 109.762 -5.535 RESID 74 (T): HA 5.477 5.477 4.993 0.484 RESID 74 (T): C 176.824 176.824 173.900 2.924 RESID 74 (T): CA 59.768 59.768 61.696 -1.928 RESID 74 (T): CB 71.985 71.985 69.907 2.078 RESID 74 (T): H 7.737 7.737 7.825 -0.088 RESID 75 (W): N 124.636 124.636 124.259 0.377 RESID 75 (W): HA 5.207 5.207 5.378 -0.171 RESID 75 (W): C 175.876 175.876 176.229 -0.353 RESID 75 (W): CA 57.606 57.606 56.031 1.575 RESID 75 (W): CB 33.516 33.516 33.535 -0.019 RESID 75 (W): H 9.442 9.442 9.157 0.285 RESID 76 (T): N 110.544 110.544 115.059 -4.515 RESID 76 (T): HA 5.129 5.129 5.069 0.060 RESID 76 (T): C 174.506 174.506 174.249 0.257 RESID 76 (T): CA 60.561 60.561 61.594 -1.034 RESID 76 (T): CB 71.688 71.688 70.178 1.510 RESID 76 (T): H 9.415 9.415 9.342 0.073 RESID 77 (I): N 121.567 121.567 123.978 -2.411 RESID 77 (I): HA 5.139 5.139 5.234 -0.095 RESID 77 (I): C 176.148 176.148 175.092 1.056 RESID 77 (I): CA 61.708 61.708 59.666 2.042 RESID 77 (I): CB 40.987 40.987 40.301 0.686 RESID 77 (I): H 9.255 9.255 8.334 0.921 RESID 78 (S): N 122.269 122.269 121.102 1.167 RESID 78 (S): HA 5.601 5.601 5.258 0.343 RESID 78 (S): CA 55.835 55.835 56.130 -0.295 RESID 78 (S): CB 65.858 65.858 66.552 -0.693 RESID 78 (S): H 9.226 9.226 8.687 0.539 RESID 79 (P): HA 3.864 3.864 4.336 -0.472 RESID 79 (P): C 178.175 178.175 177.917 0.258 RESID 79 (P): CA 62.884 62.884 62.074 0.810 RESID 79 (P): CB 30.272 30.272 31.613 -1.341 RESID 80 (V): N 121.906 121.906 119.445 2.461 RESID 80 (V): HA 3.581 3.581 3.858 -0.277 RESID 80 (V): C 177.751 177.751 176.800 0.951 RESID 80 (V): CA 66.067 66.067 64.662 1.405 RESID 80 (V): CB 31.485 31.485 31.098 0.387 RESID 80 (V): H 7.328 7.328 7.910 -0.582 RESID 81 (G): N 104.643 104.643 107.627 -2.984 RESID 81 (G): C 174.979 174.979 174.681 0.298 RESID 81 (G): CA 45.088 45.088 45.547 -0.459 RESID 81 (G): H 8.949 8.949 8.403 0.546 RESID 82 (S): N 111.865 111.865 115.913 -4.048 RESID 82 (S): HA 4.646 4.646 4.819 -0.173 RESID 82 (S): CA 55.441 55.441 55.063 0.378 RESID 82 (S): CB 62.277 62.277 63.910 -1.633 RESID 82 (S): H 6.968 6.968 7.228 -0.260 RESID 83 (P): HA 4.347 4.347 4.525 -0.178 RESID 83 (P): C 176.660 176.660 176.380 0.280 RESID 83 (P): CA 65.203 65.203 64.317 0.886 RESID 83 (P): CB 32.819 32.819 31.874 0.945 RESID 84 (N): N 116.542 116.542 116.280 0.262 RESID 84 (N): HA 5.001 5.001 4.720 0.281 RESID 84 (N): C 175.825 175.825 174.873 0.952 RESID 84 (N): CA 52.891 52.891 53.654 -0.763 RESID 84 (N): CB 38.744 38.744 38.473 0.271 RESID 84 (N): H 8.502 8.502 8.567 -0.065 RESID 85 (S): N 114.633 114.633 112.673 1.960 RESID 85 (S): HA 4.624 4.624 4.888 -0.264 RESID 85 (S): C 172.963 172.963 172.380 0.583 RESID 85 (S): CA 59.210 59.210 57.409 1.801 RESID 85 (S): CB 64.697 64.697 66.196 -1.499 RESID 85 (S): H 7.980 7.980 7.893 0.087 RESID 86 (Q): N 119.016 119.016 117.518 1.498 RESID 86 (Q): HA 5.446 5.446 5.584 -0.138 RESID 86 (Q): CA 54.452 54.452 54.439 0.013 RESID 86 (Q): CB 34.398 34.398 34.521 -0.123 RESID 86 (Q): H 9.399 9.399 9.059 0.340 RESID 87 (I): N 119.691 119.691 119.156 0.535 RESID 87 (I): HA 4.575 4.575 5.216 -0.641 RESID 87 (I): C 176.505 176.505 176.076 0.429 RESID 87 (I): CA 63.494 63.494 59.004 4.490 RESID 87 (I): CB 38.197 38.197 39.091 -0.894 RESID 87 (I): H 8.970 8.970 8.283 0.687 RESID 88 (G): N 118.378 118.378 114.802 3.576 RESID 88 (G): C 171.397 171.397 171.669 -0.272 RESID 88 (G): CA 43.604 43.604 45.016 -1.412 RESID 88 (G): H 9.752 9.752 9.087 0.665 RESID 89 (W): N 122.749 122.749 121.962 0.787 RESID 89 (W): HA 4.598 4.598 5.433 -0.835 RESID 89 (W): C 175.924 175.924 174.758 1.166 RESID 89 (W): CA 56.283 56.283 56.053 0.230 RESID 89 (W): CB 30.086 30.086 32.481 -2.395 RESID 89 (W): H 8.215 8.215 8.194 0.021 RESID 90 (G): N 116.305 116.305 110.540 5.765 RESID 90 (G): C 173.725 173.725 172.409 1.316 RESID 90 (G): CA 45.055 45.055 44.526 0.529 RESID 90 (G): H 8.922 8.922 8.185 0.737 RESID 91 (A): N 123.795 123.795 122.122 1.673 RESID 91 (A): HA 4.243 4.243 4.161 0.082 RESID 91 (A): C 178.510 178.510 178.927 -0.417 RESID 91 (A): CA 53.490 53.490 53.479 0.011 RESID 91 (A): CB 18.409 18.409 18.746 -0.337 RESID 91 (A): H 8.367 8.367 8.158 0.209 RESID 92 (G): N 108.871 108.871 112.910 -4.039 RESID 92 (G): C 174.528 174.528 174.842 -0.314 RESID 92 (G): CA 45.258 45.258 44.721 0.537 RESID 92 (G): H 8.776 8.776 8.620 0.156 RESID 93 (N): N 114.921 114.921 116.750 -1.829 RESID 93 (N): HA 4.449 4.449 4.741 -0.292 RESID 93 (N): C 172.774 172.774 173.850 -1.076 RESID 93 (N): CA 54.973 54.973 54.162 0.811 RESID 93 (N): CB 36.329 36.329 37.142 -0.813 RESID 93 (N): H 8.647 8.647 8.356 0.291 RESID 94 (V): N 112.437 112.437 118.986 -6.549 RESID 94 (V): HA 5.065 5.065 4.564 0.501 RESID 94 (V): CA 56.915 56.915 57.989 -1.074 RESID 94 (V): CB 34.155 34.155 36.256 -2.101 RESID 94 (V): H 6.989 6.989 7.513 -0.524 RESID 95 (P): HA 4.928 4.928 4.995 -0.067 RESID 95 (P): C 176.041 176.041 175.627 0.414 RESID 95 (P): CA 61.201 61.201 62.332 -1.131 RESID 95 (P): CB 30.725 30.725 31.607 -0.882 RESID 96 (V): N 113.564 113.564 117.555 -3.991 RESID 96 (V): HA 4.735 4.735 4.920 -0.185 RESID 96 (V): C 173.656 173.656 175.210 -1.554 RESID 96 (V): CA 58.853 58.853 59.469 -0.616 RESID 96 (V): CB 37.153 37.153 35.467 1.686 RESID 96 (V): H 8.199 8.199 8.895 -0.696 RESID 97 (V): N 122.328 122.328 122.976 -0.648 RESID 97 (V): HA 4.631 4.631 4.640 -0.009 RESID 97 (V): C 174.776 174.776 175.797 -1.021 RESID 97 (V): CA 63.657 63.657 63.607 0.050 RESID 97 (V): CB 31.128 31.128 31.818 -0.690 RESID 97 (V): H 8.957 8.957 8.141 0.816 RESID 98 (L): N 130.258 130.258 126.324 3.934 RESID 98 (L): HA 5.050 5.050 4.930 0.120 RESID 98 (L): CA 52.823 52.823 51.615 1.208 RESID 98 (L): CB 46.118 46.118 45.241 0.877 RESID 98 (L): H 9.245 9.245 9.095 0.150 RESID 99 (P): HA 4.779 4.779 4.764 0.015 RESID 99 (P): CA 61.489 61.489 61.157 0.332 RESID 99 (P): CB 30.454 30.454 31.116 -0.662 RESID 100 (P): HA 3.985 3.985 4.544 -0.559 RESID 100 (P): C 177.309 177.309 175.801 1.508 RESID 100 (P): CA 63.824 63.824 62.989 0.835 RESID 100 (P): CB 32.105 32.105 32.217 -0.112 RESID 101 (N): N 119.284 119.284 126.050 -6.766 RESID 101 (N): HA 4.542 4.542 4.648 -0.106 RESID 101 (N): C 171.920 171.920 173.953 -2.033 RESID 101 (N): CA 53.200 53.200 53.796 -0.596 RESID 101 (N): CB 37.625 37.625 39.524 -1.899 RESID 101 (N): H 7.273 7.273 9.379 -2.106 RESID 102 (N): N 115.674 115.674 116.225 -0.551 RESID 102 (N): HA 3.918 3.918 4.706 -0.788 RESID 102 (N): C 173.264 173.264 174.288 -1.024 RESID 102 (N): CA 54.039 54.039 52.768 1.271 RESID 102 (N): CB 36.982 36.982 37.978 -0.996 RESID 102 (N): H 8.197 8.197 7.840 0.357 RESID 103 (Y): N 118.775 118.775 121.820 -3.045 RESID 103 (Y): HA 4.485 4.485 4.323 0.162 RESID 103 (Y): C 175.248 175.248 175.063 0.185 RESID 103 (Y): CA 57.490 57.490 60.174 -2.684 RESID 103 (Y): CB 37.532 37.532 38.676 -1.144 RESID 103 (Y): H 7.745 7.745 7.407 0.338 RESID 104 (V): N 116.205 116.205 114.274 1.931 RESID 104 (V): HA 4.977 4.977 4.999 -0.022 RESID 104 (V): C 174.361 174.361 173.659 0.702 RESID 104 (V): CA 58.251 58.251 59.669 -1.418 RESID 104 (V): CB 35.543 35.543 35.683 -0.140 RESID 104 (V): H 7.498 7.498 7.971 -0.473 RESID 105 (W): N 119.557 119.557 119.665 -0.108 RESID 105 (W): HA 4.875 4.875 5.094 -0.219 RESID 105 (W): C 175.526 175.526 176.457 -0.931 RESID 105 (W): CA 54.884 54.884 55.334 -0.450 RESID 105 (W): CB 32.539 32.539 32.414 0.125 RESID 105 (W): H 8.926 8.926 8.905 0.021 RESID 106 (T): N 120.480 120.480 120.020 0.460 RESID 106 (T): HA 4.966 4.966 4.647 0.319 RESID 106 (T): C 174.177 174.177 173.993 0.184 RESID 106 (T): CA 62.091 62.091 64.458 -2.367 RESID 106 (T): CB 69.649 69.649 68.936 0.713 RESID 106 (T): H 9.525 9.525 9.060 0.465 RESID 107 (L): N 127.146 127.146 130.006 -2.860 RESID 107 (L): HA 4.827 4.827 5.163 -0.336 RESID 107 (L): CA 53.709 53.709 53.685 0.024 RESID 107 (L): CB 41.523 41.523 44.119 -2.596 RESID 107 (L): H 7.591 7.591 9.103 -1.512 RESID 108 (T): N 119.928 119.928 120.318 -0.390 RESID 108 (T): HA 4.411 4.411 4.743 -0.332 RESID 108 (T): C 173.319 173.319 173.080 0.239 RESID 108 (T): CA 62.243 62.243 61.506 0.737 RESID 108 (T): CB 70.138 70.138 71.339 -1.201 RESID 108 (T): H 8.141 8.141 8.628 -0.487 RESID 109 (L): N 130.557 130.557 129.053 1.504 RESID 109 (L): HA 3.545 3.545 4.096 -0.551 RESID 109 (L): C 175.217 175.217 176.556 -1.339 RESID 109 (L): CA 55.286 55.286 55.114 0.173 RESID 109 (L): CB 40.606 40.606 43.085 -2.479 RESID 109 (L): H 8.924 8.924 8.652 0.272 RESID 110 (T): N 120.160 120.160 116.120 4.040 RESID 110 (T): HA 4.911 4.911 4.724 0.187 RESID 110 (T): CA 60.141 60.141 60.078 0.063 RESID 110 (T): CB 72.785 72.785 70.897 1.888 RESID 110 (T): H 7.677 7.677 8.295 -0.618 RESID 111 (S): HA 4.204 4.204 4.289 -0.085 RESID 111 (S): C 174.755 174.755 175.296 -0.541 RESID 111 (S): CA 60.710 60.710 59.371 1.339 RESID 111 (S): CB 62.660 62.660 62.989 -0.329 RESID 112 (G): N 107.313 107.313 107.900 -0.587 RESID 112 (G): C 173.023 173.023 172.707 0.316 RESID 112 (G): CA 44.150 44.150 45.132 -0.982 RESID 112 (G): H 8.249 8.249 7.559 0.690 RESID 113 (G): N 105.618 105.618 107.634 -2.016 RESID 113 (G): C 175.844 175.844 171.699 4.145 RESID 113 (G): CA 42.759 42.759 45.967 -3.208 RESID 113 (G): H 7.444 7.444 7.501 -0.057 RESID 114 (Y): N 121.548 121.548 117.841 3.707 RESID 114 (Y): HA 4.852 4.852 5.410 -0.558 RESID 114 (Y): C 175.605 175.605 174.275 1.330 RESID 114 (Y): CA 61.263 61.263 56.492 4.771 RESID 114 (Y): CB 38.933 38.933 43.419 -4.486 RESID 114 (Y): H 9.677 9.677 8.973 0.704 RESID 115 (N): N 123.274 123.274 117.542 5.732 RESID 115 (N): HA 5.098 5.098 5.226 -0.128 RESID 115 (N): C 174.355 174.355 173.135 1.220 RESID 115 (N): CA 51.046 51.046 52.005 -0.959 RESID 115 (N): CB 40.349 40.349 42.570 -2.221 RESID 115 (N): H 9.350 9.350 9.025 0.325 RESID 116 (I): N 130.611 130.611 122.795 7.816 RESID 116 (I): HA 4.239 4.239 4.892 -0.653 RESID 116 (I): C 173.998 173.998 174.137 -0.139 RESID 116 (I): CA 62.199 62.199 59.930 2.269 RESID 116 (I): CB 37.100 37.100 39.835 -2.735 RESID 116 (I): H 9.473 9.473 8.735 0.738 RESID 117 (Q): N 121.633 121.633 124.884 -3.251 RESID 117 (Q): HA 5.935 5.935 5.035 0.900 RESID 117 (Q): C 177.902 177.902 175.976 1.926 RESID 117 (Q): CA 53.320 53.320 53.962 -0.643 RESID 117 (Q): CB 37.457 37.457 33.570 3.887 RESID 117 (Q): H 8.781 8.781 8.661 0.120 RESID 118 (D): N 116.836 116.836 119.871 -3.035 RESID 118 (D): HA 4.783 4.783 3.891 0.892 RESID 118 (D): C 178.084 178.084 176.654 1.430 RESID 118 (D): CA 54.770 54.770 56.343 -1.573 RESID 118 (D): CB 40.368 40.368 41.227 -0.859 RESID 118 (D): H 9.330 9.330 8.495 0.835 RESID 119 (G): N 111.037 111.037 107.995 3.042 RESID 119 (G): C 174.196 174.196 175.663 -1.467 RESID 119 (G): CA 46.976 46.976 44.984 1.992 RESID 119 (G): H 8.986 8.986 8.339 0.647 RESID 120 (K): N 114.809 114.809 122.069 -7.260 RESID 120 (K): HA 4.349 4.349 4.481 -0.132 RESID 120 (K): C 175.174 175.174 176.386 -1.212 RESID 120 (K): CA 55.933 55.933 54.489 1.444 RESID 120 (K): CB 32.476 32.476 32.536 -0.060 RESID 120 (K): H 7.045 7.045 8.745 -1.700 RESID 121 (R): N 116.291 116.291 113.816 2.475 RESID 121 (R): HA 3.586 3.586 4.057 -0.471 RESID 121 (R): C 175.097 175.097 177.035 -1.938 RESID 121 (R): CA 58.069 58.069 56.829 1.240 RESID 121 (R): CB 26.623 26.623 26.815 -0.192 RESID 121 (R): H 7.683 7.683 8.115 -0.432 RESID 122 (T): N 113.730 113.730 110.066 3.664 RESID 122 (T): HA 4.540 4.540 4.195 0.345 RESID 122 (T): C 175.302 175.302 174.683 0.619 RESID 122 (T): CA 62.871 62.871 64.427 -1.556 RESID 122 (T): CB 71.552 71.552 69.821 1.731 RESID 122 (T): H 11.059 11.059 8.086 2.973 RESID 123 (V): N 118.350 118.350 113.814 4.536 RESID 123 (V): HA 4.810 4.810 4.764 0.046 RESID 123 (V): C 174.730 174.730 173.650 1.080 RESID 123 (V): CA 60.311 60.311 59.973 0.338 RESID 123 (V): CB 37.082 37.082 34.897 2.185 RESID 123 (V): H 8.181 8.181 7.541 0.640 RESID 124 (S): N 113.053 113.053 114.374 -1.321 RESID 124 (S): HA 5.820 5.820 5.197 0.623 RESID 124 (S): C 175.521 175.521 173.550 1.971 RESID 124 (S): CA 58.087 58.087 57.508 0.579 RESID 124 (S): CB 67.405 67.405 66.477 0.928 RESID 124 (S): H 9.138 9.138 8.677 0.461 RESID 125 (W): N 124.900 124.900 123.356 1.544 RESID 125 (W): HA 5.610 5.610 4.971 0.639 RESID 125 (W): C 178.114 178.114 177.568 0.546 RESID 125 (W): CA 55.474 55.474 56.482 -1.008 RESID 125 (W): CB 30.023 30.023 29.125 0.898 RESID 125 (W): H 8.843 8.843 8.167 0.676 RESID 126 (S): N 119.243 119.243 114.075 5.168 RESID 126 (S): HA 5.443 5.443 5.196 0.247 RESID 126 (S): C 171.668 171.668 172.790 -1.122 RESID 126 (S): CA 58.696 58.696 57.188 1.508 RESID 126 (S): CB 66.176 66.176 66.204 -0.028 RESID 126 (S): H 9.835 9.835 9.375 0.460 RESID 127 (L): N 113.708 113.708 118.856 -5.148 RESID 127 (L): HA 5.155 5.155 4.724 0.431 RESID 127 (L): C 176.563 176.563 177.301 -0.738 RESID 127 (L): CA 52.645 52.645 53.095 -0.450 RESID 127 (L): CB 43.696 43.696 45.392 -1.696 RESID 127 (L): H 6.559 6.559 8.296 -1.737 RESID 128 (N): N 121.739 121.739 119.091 2.648 RESID 128 (N): HA 4.689 4.689 4.758 -0.069 RESID 128 (N): C 175.452 175.452 175.324 0.128 RESID 128 (N): CA 56.007 56.007 55.211 0.796 RESID 128 (N): CB 39.291 39.291 39.406 -0.115 RESID 128 (N): H 8.662 8.662 9.093 -0.431 RESID 129 (N): N 119.586 119.586 115.099 4.487 RESID 129 (N): HA 4.997 4.997 4.737 0.260 RESID 129 (N): C 175.900 175.900 174.625 1.275 RESID 129 (N): CA 54.233 54.233 52.731 1.502 RESID 129 (N): CB 41.256 41.256 38.312 2.944 RESID 129 (N): H 10.962 10.962 7.951 3.011 RESID 130 (A): N 128.292 128.292 121.638 6.654 RESID 130 (A): HA 3.570 3.570 4.051 -0.481 RESID 130 (A): C 172.620 172.620 177.654 -5.034 RESID 130 (A): CA 52.639 52.639 53.241 -0.602 RESID 130 (A): CB 16.100 16.100 17.205 -1.105 RESID 130 (A): H 10.629 10.629 8.264 2.365 RESID 131 (T): N 105.584 105.584 111.870 -6.286 RESID 131 (T): HA 4.462 4.462 4.330 0.132 RESID 131 (T): C 173.552 173.552 174.853 -1.301 RESID 131 (T): CA 58.338 58.338 61.332 -2.994 RESID 131 (T): CB 71.569 71.569 70.163 1.406 RESID 131 (T): H 7.092 7.092 8.297 -1.205 RESID 132 (A): N 121.773 121.773 124.296 -2.523 RESID 132 (A): HA 3.749 3.749 4.092 -0.343 RESID 132 (A): C 178.819 178.819 178.026 0.793 RESID 132 (A): CA 54.284 54.284 53.016 1.268 RESID 132 (A): CB 18.227 18.227 18.574 -0.347 RESID 132 (A): H 8.952 8.952 8.319 0.633 RESID 133 (G): N 113.965 113.965 110.815 3.150 RESID 133 (G): C 173.453 173.453 174.567 -1.114 RESID 133 (G): CA 45.166 45.166 45.079 0.087 RESID 133 (G): H 9.016 9.016 8.377 0.639 RESID 134 (E): N 123.460 123.460 121.641 1.819 RESID 134 (E): HA 3.958 3.958 4.367 -0.409 RESID 134 (E): C 176.120 176.120 175.491 0.629 RESID 134 (E): CA 57.399 57.399 55.478 1.921 RESID 134 (E): CB 31.385 31.385 30.728 0.657 RESID 134 (E): H 7.598 7.598 7.760 -0.162 RESID 135 (E): N 122.633 122.633 123.820 -1.187 RESID 135 (E): HA 4.311 4.311 4.247 0.064 RESID 135 (E): C 176.014 176.014 176.275 -0.261 RESID 135 (E): CA 56.182 56.182 56.002 0.180 RESID 135 (E): CB 29.453 29.453 30.238 -0.785 RESID 135 (E): H 8.258 8.258 8.562 -0.304 RESID 136 (V): N 123.635 123.635 125.890 -2.255 RESID 136 (V): HA 3.692 3.692 3.864 -0.172 RESID 136 (V): C 173.932 173.932 175.144 -1.212 RESID 136 (V): CA 63.832 63.832 63.239 0.593 RESID 136 (V): CB 31.864 31.864 32.688 -0.824 RESID 136 (V): H 7.267 7.267 8.422 -1.155 RESID 137 (S): N 118.950 118.950 121.068 -2.118 RESID 137 (S): HA 4.887 4.887 5.060 -0.173 RESID 137 (S): C 173.780 173.780 172.962 0.818 RESID 137 (S): CA 57.895 57.895 56.887 1.008 RESID 137 (S): CB 65.027 65.027 66.848 -1.821 RESID 137 (S): H 8.454 8.454 8.687 -0.233 RESID 138 (I): N 123.511 123.511 119.511 4.000 RESID 138 (I): HA 4.248 4.248 5.051 -0.803 RESID 138 (I): C 176.142 176.142 175.693 0.449 RESID 138 (I): CA 60.850 60.850 59.372 1.478 RESID 138 (I): CB 38.595 38.595 41.520 -2.925 RESID 138 (I): H 7.915 7.915 8.386 -0.471 RESID 139 (G): N 115.638 115.638 111.041 4.597 RESID 139 (G): C 171.947 171.947 172.171 -0.224 RESID 139 (G): CA 47.086 47.086 45.215 1.871 RESID 139 (G): H 8.490 8.490 8.414 0.076 RESID 140 (A): N 128.563 128.563 122.014 6.549 RESID 140 (A): HA 4.396 4.396 4.207 0.189 RESID 140 (A): C 177.956 177.956 177.422 0.534 RESID 140 (A): CA 52.646 52.646 52.594 0.052 RESID 140 (A): CB 19.204 19.204 19.343 -0.139 RESID 140 (A): H 8.531 8.531 8.187 0.344 RESID 141 (D): N 120.886 120.886 122.139 -1.253 RESID 141 (D): HA 4.598 4.598 4.414 0.184 RESID 141 (D): C 175.411 175.411 176.137 -0.726 RESID 141 (D): CA 53.916 53.916 54.737 -0.821 RESID 141 (D): CB 40.692 40.692 41.015 -0.323 RESID 141 (D): H 8.507 8.507 8.467 0.040 RESID 142 (A): N 125.604 125.604 128.665 -3.061 RESID 142 (A): HA 4.517 4.517 4.346 0.171 RESID 142 (A): C 177.671 177.671 178.071 -0.400 RESID 142 (A): CA 51.993 51.993 52.026 -0.033 RESID 142 (A): CB 21.535 21.535 19.807 1.728 RESID 142 (A): H 7.894 7.894 8.399 -0.505 RESID 143 (T): N 118.085 118.085 115.270 2.815 RESID 143 (T): HA 3.744 3.744 4.196 -0.452 RESID 143 (T): C 175.464 175.464 175.127 0.337 RESID 143 (T): CA 64.548 64.548 63.931 0.617 RESID 143 (T): CB 69.305 69.305 68.696 0.609 RESID 143 (T): H 8.268 8.268 8.751 -0.483 RESID 144 (F): N 118.635 118.635 117.951 0.684 RESID 144 (F): HA 4.346 4.346 4.791 -0.445 RESID 144 (F): C 176.209 176.209 175.281 0.928 RESID 144 (F): CA 61.462 61.462 57.582 3.880 RESID 144 (F): CB 39.604 39.604 39.733 -0.129 RESID 144 (F): H 8.719 8.719 7.742 0.977 RESID 145 (S): N 113.446 113.446 115.444 -1.998 RESID 145 (S): HA 4.866 4.866 4.284 0.582 RESID 145 (S): C 176.605 176.605 175.949 0.656 RESID 145 (S): CA 59.432 59.432 57.684 1.748 RESID 145 (S): CB 62.167 62.167 63.555 -1.388 RESID 145 (S): H 8.657 8.657 7.244 1.413 RESID 146 (G): N 109.277 109.277 110.206 -0.929 RESID 146 (G): C 174.293 174.293 173.231 1.062 RESID 146 (G): CA 44.940 44.940 45.377 -0.437 RESID 146 (G): H 7.467 7.467 8.105 -0.638 RESID 147 (R): N 122.863 122.863 116.325 6.538 RESID 147 (R): HA 5.441 5.441 5.174 0.267 RESID 147 (R): C 173.849 173.849 174.372 -0.523 RESID 147 (R): CA 52.227 52.227 54.015 -1.788 RESID 147 (R): CB 32.597 32.597 33.121 -0.524 RESID 147 (R): H 7.556 7.556 7.068 0.488 RESID 148 (W): N 118.465 118.465 120.410 -1.945 RESID 148 (W): HA 4.846 4.846 5.230 -0.384 RESID 148 (W): C 174.353 174.353 174.283 0.070 RESID 148 (W): CA 55.662 55.662 56.976 -1.314 RESID 148 (W): CB 31.999 31.999 33.545 -1.546 RESID 148 (W): H 8.709 8.709 9.230 -0.521 RESID 149 (V): N 125.852 125.852 117.967 7.885 RESID 149 (V): HA 4.143 4.143 4.489 -0.346 RESID 149 (V): C 173.613 173.613 173.302 0.311 RESID 149 (V): CA 61.740 61.740 59.911 1.829 RESID 149 (V): CB 32.383 32.383 35.155 -2.772 RESID 149 (V): H 9.700 9.700 8.733 0.967 RESID 150 (I): N 125.140 125.140 128.007 -2.867 RESID 150 (I): HA 4.862 4.862 5.094 -0.232 RESID 150 (I): C 175.661 175.661 174.916 0.745 RESID 150 (I): CA 60.821 60.821 59.477 1.344 RESID 150 (I): CB 38.820 38.820 39.849 -1.029 RESID 150 (I): H 7.747 7.747 7.705 0.042 RESID 151 (E): N 126.762 126.762 128.494 -1.732 RESID 151 (E): HA 4.880 4.880 4.871 0.009 RESID 151 (E): C 174.424 174.424 174.780 -0.356 RESID 151 (E): CA 54.796 54.796 53.832 0.964 RESID 151 (E): CB 34.251 34.251 34.069 0.182 RESID 151 (E): H 8.892 8.892 8.878 0.014 RESID 152 (K): N 126.299 126.299 122.533 3.766 RESID 152 (K): HA 3.861 3.861 3.840 0.021 RESID 152 (K): C 176.282 176.282 176.719 -0.437 RESID 152 (K): CA 57.505 57.505 56.879 0.626 RESID 152 (K): CB 33.336 33.336 32.637 0.699 RESID 152 (K): H 8.640 8.640 8.360 0.280 N HA C CA CB H RESID 8 (H): ----- -0.741 ----- 0.353 -1.919 ----- RESID 9 (H): ----- -0.142 ----- 0.577 -3.453 ----- RESID 10 (H): 4.391 -0.167 -0.425 0.599 -3.640 1.302 RESID 11 (S): 3.612 0.357 0.956 -0.675 1.815 -0.217 RESID 12 (G): 4.838 ----- 0.871 0.203 ----- 0.589 RESID 13 (D): 1.195 -0.172 0.459 0.547 0.306 -0.055 RESID 14 (S): 2.119 -0.031 ----- 0.424 0.287 0.458 RESID 15 (P): ----- -0.021 0.311 0.191 -0.180 ----- RESID 16 (A): 1.575 -0.150 1.072 0.227 -0.922 -0.025 RESID 17 (V): 1.026 -0.132 1.121 0.084 -0.868 0.407 RESID 18 (T): 0.681 -0.132 -0.579 0.054 0.708 -0.102 RESID 19 (L): 5.351 0.285 0.016 -0.339 1.906 -0.140 RESID 20 (S): -0.409 0.064 0.862 -0.786 -0.284 -0.867 RESID 21 (A): 1.386 -0.331 0.362 1.524 -0.201 0.440 RESID 22 (G): -2.464 ----- -1.654 0.300 ----- -0.618 RESID 23 (N): -0.324 0.164 0.639 -0.878 -1.210 -0.286 RESID 24 (Y): -0.627 0.099 1.218 0.859 0.123 0.889 RESID 25 (I): 2.392 0.021 0.943 0.943 -0.746 -0.093 RESID 26 (I): 1.419 -0.270 -0.101 0.376 0.875 0.499 RESID 27 (Y): -2.642 0.631 0.468 -0.207 0.783 0.288 RESID 28 (N): 2.045 -0.238 -1.703 1.734 1.557 -0.012 RESID 29 (R): -6.154 -0.279 -3.825 1.739 0.531 -0.515 RESID 30 (V): 0.846 0.124 0.450 -1.365 -2.034 1.321 RESID 31 (L): 11.041 0.465 2.977 -1.391 4.586 1.386 RESID 32 (S): 0.776 0.624 ----- 1.072 -2.511 0.947 RESID 33 (P): ----- -0.584 -2.452 0.983 0.415 ----- RESID 34 (R): -9.321 0.237 -0.302 -1.336 0.177 -0.563 RESID 35 (G): 4.471 ----- -0.526 2.163 ----- 0.718 RESID 36 (E): -1.461 -0.211 1.401 0.970 -2.701 0.040 RESID 37 (K): 3.137 0.269 0.516 -0.682 0.909 0.051 RESID 38 (L): 0.538 -0.705 -0.668 -0.258 -1.424 1.468 RESID 39 (A): 0.100 0.011 2.505 -0.066 0.765 0.214 RESID 40 (L): 2.324 -0.202 1.791 0.794 0.338 0.867 RESID 41 (T): 1.460 -0.229 -0.844 1.812 1.402 0.609 RESID 42 (Y): 0.755 0.451 ----- -4.340 0.413 0.542 RESID 43 (P): ----- 0.091 ----- 0.299 -0.193 ----- RESID 44 (G): 6.527 ----- -1.510 0.464 ----- 0.627 RESID 45 (R): -2.748 0.029 1.385 0.247 1.312 -0.876 RESID 46 (Q): 0.183 -0.007 0.626 1.506 1.075 0.165 RESID 47 (R): -3.465 -0.558 -1.035 1.723 1.839 1.012 RESID 48 (T): -0.071 0.200 ----- 0.410 1.114 0.540 RESID 49 (P): ----- -0.179 -0.656 0.945 0.472 ----- RESID 50 (V): 2.666 -0.326 -1.238 2.755 -1.924 -0.027 RESID 51 (T): -5.096 0.694 2.179 -1.769 0.703 -1.113 RESID 52 (V): -13.295 0.469 1.507 -1.413 -0.296 -0.531 RESID 53 (S): -6.955 -0.295 ----- 1.188 -0.810 -0.385 RESID 54 (P): ----- 0.101 1.307 0.544 -0.033 ----- RESID 55 (L): 3.759 0.295 2.287 0.068 1.278 0.270 RESID 56 (D): 0.851 -0.079 0.826 -0.406 -2.407 0.202 RESID 57 (G): 0.283 ----- 0.091 1.065 ----- -0.478 RESID 58 (S): 0.965 -0.196 1.075 1.019 -0.097 0.564 RESID 59 (S): 2.457 -0.079 0.933 0.902 0.347 0.224 RESID 60 (E): -0.800 0.189 -0.532 1.384 -1.111 0.962 RESID 61 (Q): 2.643 0.396 -1.519 -1.283 -2.213 0.108 RESID 62 (A): 0.363 0.559 1.171 0.335 -0.661 0.505 RESID 63 (W): 5.055 -0.340 -0.899 -0.240 -1.767 0.493 RESID 64 (I): 3.203 -0.242 2.823 0.450 -0.856 0.792 RESID 65 (L): 3.428 -0.041 2.595 0.530 -3.767 0.112 RESID 66 (R): -5.129 -0.060 0.819 0.605 -1.365 -0.089 RESID 67 (S): 3.050 -0.204 1.079 -0.652 -0.797 -0.154 RESID 68 (Y): 3.470 -0.098 -0.199 0.424 -2.169 0.061 RESID 69 (D): -2.835 -0.192 0.239 -0.938 -0.830 -0.647 RESID 70 (S): 2.688 0.214 0.778 -0.693 -0.535 -0.054 RESID 71 (N): 0.255 -0.001 0.260 0.312 0.201 -0.317 RESID 72 (S): -0.796 -0.129 0.221 0.196 -0.511 -0.154 RESID 73 (N): -1.305 0.130 -0.487 -0.004 0.056 -0.119 RESID 74 (T): -5.535 0.484 2.924 -1.928 2.078 -0.088 RESID 75 (W): 0.377 -0.171 -0.353 1.575 -0.019 0.285 RESID 76 (T): -4.515 0.060 0.257 -1.034 1.510 0.073 RESID 77 (I): -2.411 -0.095 1.056 2.042 0.686 0.921 RESID 78 (S): 1.167 0.343 ----- -0.295 -0.693 0.539 RESID 79 (P): ----- -0.472 0.258 0.810 -1.341 ----- RESID 80 (V): 2.461 -0.277 0.951 1.405 0.387 -0.582 RESID 81 (G): -2.984 ----- 0.298 -0.459 ----- 0.546 RESID 82 (S): -4.048 -0.173 ----- 0.378 -1.633 -0.260 RESID 83 (P): ----- -0.178 0.280 0.886 0.945 ----- RESID 84 (N): 0.262 0.281 0.952 -0.763 0.271 -0.065 RESID 85 (S): 1.960 -0.264 0.583 1.801 -1.499 0.087 RESID 86 (Q): 1.498 -0.138 ----- 0.013 -0.123 0.340 RESID 87 (I): 0.535 -0.641 0.429 4.490 -0.894 0.687 RESID 88 (G): 3.576 ----- -0.272 -1.412 ----- 0.665 RESID 89 (W): 0.787 -0.835 1.166 0.230 -2.395 0.021 RESID 90 (G): 5.765 ----- 1.316 0.529 ----- 0.737 RESID 91 (A): 1.673 0.082 -0.417 0.011 -0.337 0.209 RESID 92 (G): -4.039 ----- -0.314 0.537 ----- 0.156 RESID 93 (N): -1.829 -0.292 -1.076 0.811 -0.813 0.291 RESID 94 (V): -6.549 0.501 ----- -1.074 -2.101 -0.524 RESID 95 (P): ----- -0.067 0.414 -1.131 -0.882 ----- RESID 96 (V): -3.991 -0.185 -1.554 -0.616 1.686 -0.696 RESID 97 (V): -0.648 -0.009 -1.021 0.050 -0.690 0.816 RESID 98 (L): 3.934 0.120 ----- 1.208 0.877 0.150 RESID 99 (P): ----- 0.015 ----- 0.332 -0.662 ----- RESID 100 (P): ----- -0.559 1.508 0.835 -0.112 ----- RESID 101 (N): -6.766 -0.106 -2.033 -0.596 -1.899 -2.106 RESID 102 (N): -0.551 -0.788 -1.024 1.271 -0.996 0.357 RESID 103 (Y): -3.045 0.162 0.185 -2.684 -1.144 0.338 RESID 104 (V): 1.931 -0.022 0.702 -1.418 -0.140 -0.473 RESID 105 (W): -0.108 -0.219 -0.931 -0.450 0.125 0.021 RESID 106 (T): 0.460 0.319 0.184 -2.367 0.713 0.465 RESID 107 (L): -2.860 -0.336 ----- 0.024 -2.596 -1.512 RESID 108 (T): -0.390 -0.332 0.239 0.737 -1.201 -0.487 RESID 109 (L): 1.504 -0.551 -1.339 0.173 -2.479 0.272 RESID 110 (T): 4.040 0.187 ----- 0.063 1.888 -0.618 RESID 111 (S): ----- -0.085 -0.541 1.339 -0.329 ----- RESID 112 (G): -0.587 ----- 0.316 -0.982 ----- 0.690 RESID 113 (G): -2.016 ----- 4.145 -3.208 ----- -0.057 RESID 114 (Y): 3.707 -0.558 1.330 4.771 -4.486 0.704 RESID 115 (N): 5.732 -0.128 1.220 -0.959 -2.221 0.325 RESID 116 (I): 7.816 -0.653 -0.139 2.269 -2.735 0.738 RESID 117 (Q): -3.251 0.900 1.926 -0.643 3.887 0.120 RESID 118 (D): -3.035 0.892 1.430 -1.573 -0.859 0.835 RESID 119 (G): 3.042 ----- -1.467 1.992 ----- 0.647 RESID 120 (K): -7.260 -0.132 -1.212 1.444 -0.060 -1.700 RESID 121 (R): 2.475 -0.471 -1.938 1.240 -0.192 -0.432 RESID 122 (T): 3.664 0.345 0.619 -1.556 1.731 2.973 RESID 123 (V): 4.536 0.046 1.080 0.338 2.185 0.640 RESID 124 (S): -1.321 0.623 1.971 0.579 0.928 0.461 RESID 125 (W): 1.544 0.639 0.546 -1.008 0.898 0.676 RESID 126 (S): 5.168 0.247 -1.122 1.508 -0.028 0.460 RESID 127 (L): -5.148 0.431 -0.738 -0.450 -1.696 -1.737 RESID 128 (N): 2.648 -0.069 0.128 0.796 -0.115 -0.431 RESID 129 (N): 4.487 0.260 1.275 1.502 2.944 3.011 RESID 130 (A): 6.654 -0.481 -5.034 -0.602 -1.105 2.365 RESID 131 (T): -6.286 0.132 -1.301 -2.994 1.406 -1.205 RESID 132 (A): -2.523 -0.343 0.793 1.268 -0.347 0.633 RESID 133 (G): 3.150 ----- -1.114 0.087 ----- 0.639 RESID 134 (E): 1.819 -0.409 0.629 1.921 0.657 -0.162 RESID 135 (E): -1.187 0.064 -0.261 0.180 -0.785 -0.304 RESID 136 (V): -2.255 -0.172 -1.212 0.593 -0.824 -1.155 RESID 137 (S): -2.118 -0.173 0.818 1.008 -1.821 -0.233 RESID 138 (I): 4.000 -0.803 0.449 1.478 -2.925 -0.471 RESID 139 (G): 4.597 ----- -0.224 1.871 ----- 0.076 RESID 140 (A): 6.549 0.189 0.534 0.052 -0.139 0.344 RESID 141 (D): -1.253 0.184 -0.726 -0.821 -0.323 0.040 RESID 142 (A): -3.061 0.171 -0.400 -0.033 1.728 -0.505 RESID 143 (T): 2.815 -0.452 0.337 0.617 0.609 -0.483 RESID 144 (F): 0.684 -0.445 0.928 3.880 -0.129 0.977 RESID 145 (S): -1.998 0.582 0.656 1.748 -1.388 1.413 RESID 146 (G): -0.929 ----- 1.062 -0.437 ----- -0.638 RESID 147 (R): 6.538 0.267 -0.523 -1.788 -0.524 0.488 RESID 148 (W): -1.945 -0.384 0.070 -1.314 -1.546 -0.521 RESID 149 (V): 7.885 -0.346 0.311 1.829 -2.772 0.967 RESID 150 (I): -2.867 -0.232 0.745 1.344 -1.029 0.042 RESID 151 (E): -1.732 0.009 -0.356 0.964 0.182 0.014 RESID 152 (K): 3.766 0.021 -0.437 0.626 0.699 0.280 DATA CS_STAT_INFO N RMS: 3.764 ppm Count: 132 Average Difference: -0.436 +/- 3.753 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 162 Average Difference: 0.023 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 129 Average Difference: -0.216 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 146 Average Difference: -0.251 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.527 ppm Count: 130 Average Difference: 0.324 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 132 Average Difference: -0.169 +/- 0.755 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.425 -2.131 RESID 8 (H): HA 4.622 4.622 4.782 -0.160 RESID 8 (H): CA 55.661 55.661 56.770 -1.109 RESID 8 (H): CB 29.880 29.880 32.433 -2.553 RESID 9 (H): HA 4.646 4.646 4.586 0.060 RESID 9 (H): CA 55.684 55.684 56.316 -0.632 RESID 9 (H): CB 29.831 29.831 32.153 -2.322 RESID 10 (H): N 120.811 120.811 116.853 3.958 RESID 10 (H): HA 4.680 4.680 4.670 0.010 RESID 10 (H): C 174.875 174.875 174.797 0.078 RESID 10 (H): CA 55.746 55.746 56.309 -0.563 RESID 10 (H): CB 29.889 29.889 31.161 -1.272 RESID 10 (H): H 8.583 8.583 8.220 0.363 RESID 11 (S): N 118.009 118.009 113.214 4.795 RESID 11 (S): HA 4.424 4.424 4.512 -0.088 RESID 11 (S): C 174.962 174.962 174.729 0.233 RESID 11 (S): CA 58.660 58.660 58.433 0.227 RESID 11 (S): CB 63.822 63.822 63.880 -0.058 RESID 11 (S): H 8.438 8.438 8.117 0.321 RESID 12 (G): N 111.011 111.011 108.322 2.689 RESID 12 (G): C 173.907 173.907 173.381 0.526 RESID 12 (G): CA 45.421 45.421 45.093 0.328 RESID 12 (G): H 8.433 8.433 8.038 0.395 RESID 13 (D): N 120.291 120.291 119.791 0.500 RESID 13 (D): HA 4.662 4.662 4.742 -0.080 RESID 13 (D): C 176.115 176.115 175.346 0.769 RESID 13 (D): CA 54.303 54.303 53.576 0.727 RESID 13 (D): CB 41.465 41.465 41.337 0.129 RESID 13 (D): H 8.153 8.153 8.032 0.121 RESID 14 (S): N 116.987 116.987 115.398 1.589 RESID 14 (S): HA 4.754 4.754 4.810 -0.056 RESID 14 (S): CA 56.469 56.469 55.980 0.489 RESID 14 (S): CB 63.553 63.553 64.371 -0.818 RESID 14 (S): H 8.210 8.210 7.429 0.781 RESID 15 (P): HA 4.442 4.442 4.585 -0.143 RESID 15 (P): C 176.424 176.424 175.922 0.502 RESID 15 (P): CA 63.233 63.233 62.767 0.466 RESID 15 (P): CB 32.148 32.148 32.438 -0.290 RESID 16 (A): N 124.219 124.219 123.415 0.804 RESID 16 (A): HA 4.350 4.350 4.421 -0.071 RESID 16 (A): C 177.552 177.552 176.355 1.197 RESID 16 (A): CA 52.433 52.433 52.240 0.193 RESID 16 (A): CB 19.319 19.319 19.599 -0.280 RESID 16 (A): H 8.284 8.284 8.399 -0.115 RESID 17 (V): N 119.504 119.504 120.089 -0.585 RESID 17 (V): HA 4.249 4.249 3.980 0.269 RESID 17 (V): C 176.322 176.322 176.916 -0.594 RESID 17 (V): CA 62.278 62.278 63.352 -1.074 RESID 17 (V): CB 32.957 32.957 32.355 0.602 RESID 17 (V): H 8.046 8.046 7.670 0.376 RESID 18 (T): N 118.186 118.186 121.275 -3.089 RESID 18 (T): HA 4.473 4.473 4.513 -0.040 RESID 18 (T): C 174.248 174.248 174.669 -0.421 RESID 18 (T): CA 61.565 61.565 61.988 -0.423 RESID 18 (T): CB 70.165 70.165 69.093 1.072 RESID 18 (T): H 8.276 8.276 8.774 -0.498 RESID 19 (L): N 125.265 125.265 121.464 3.801 RESID 19 (L): HA 4.293 4.293 4.168 0.125 RESID 19 (L): C 175.689 175.689 176.918 -1.229 RESID 19 (L): CA 55.427 55.427 55.454 -0.027 RESID 19 (L): CB 43.279 43.279 41.937 1.342 RESID 19 (L): H 8.091 8.091 7.901 0.190 RESID 20 (S): N 114.622 114.622 114.599 0.023 RESID 20 (S): HA 4.947 4.947 4.875 0.072 RESID 20 (S): C 174.220 174.220 172.908 1.312 RESID 20 (S): CA 56.583 56.583 57.279 -0.696 RESID 20 (S): CB 65.653 65.653 65.313 0.340 RESID 20 (S): H 7.316 7.316 7.966 -0.650 RESID 21 (A): N 125.517 125.517 124.126 1.391 RESID 21 (A): HA 4.668 4.668 4.856 -0.188 RESID 21 (A): C 177.960 177.960 177.397 0.563 RESID 21 (A): CA 54.010 54.010 52.398 1.612 RESID 21 (A): CB 19.225 19.225 19.016 0.209 RESID 21 (A): H 8.993 8.993 8.608 0.385 RESID 22 (G): N 109.543 109.543 111.457 -1.914 RESID 22 (G): C 170.422 170.422 171.739 -1.317 RESID 22 (G): CA 45.381 45.381 45.312 0.069 RESID 22 (G): H 8.411 8.411 9.015 -0.604 RESID 23 (N): N 119.649 119.649 118.806 0.843 RESID 23 (N): HA 5.887 5.887 5.704 0.183 RESID 23 (N): C 175.207 175.207 174.555 0.652 RESID 23 (N): CA 51.821 51.821 52.526 -0.705 RESID 23 (N): CB 38.755 38.755 39.570 -0.815 RESID 23 (N): H 8.092 8.092 8.420 -0.328 RESID 24 (Y): N 120.889 120.889 121.734 -0.845 RESID 24 (Y): HA 5.255 5.255 5.173 0.082 RESID 24 (Y): C 175.667 175.667 174.481 1.186 RESID 24 (Y): CA 58.113 58.113 57.229 0.884 RESID 24 (Y): CB 43.826 43.826 43.664 0.162 RESID 24 (Y): H 9.914 9.914 8.998 0.916 RESID 25 (I): N 115.978 115.978 113.664 2.314 RESID 25 (I): HA 5.086 5.086 5.042 0.044 RESID 25 (I): C 175.200 175.200 174.196 1.004 RESID 25 (I): CA 60.545 60.545 59.679 0.866 RESID 25 (I): CB 41.122 41.122 41.755 -0.633 RESID 25 (I): H 9.216 9.216 9.315 -0.099 RESID 26 (I): N 123.957 123.957 122.764 1.193 RESID 26 (I): HA 4.976 4.976 5.225 -0.249 RESID 26 (I): C 174.810 174.810 174.890 -0.080 RESID 26 (I): CA 60.609 60.609 60.313 0.296 RESID 26 (I): CB 41.122 41.122 40.168 0.954 RESID 26 (I): H 9.559 9.559 9.006 0.553 RESID 27 (Y): N 121.371 121.371 124.060 -2.689 RESID 27 (Y): HA 6.190 6.190 5.567 0.623 RESID 27 (Y): C 173.963 173.963 173.479 0.484 RESID 27 (Y): CA 54.669 54.669 54.840 -0.171 RESID 27 (Y): CB 41.698 41.698 41.054 0.644 RESID 27 (Y): H 9.378 9.378 9.103 0.275 RESID 28 (N): N 121.991 121.991 120.240 1.751 RESID 28 (N): HA 3.768 3.768 4.106 -0.338 RESID 28 (N): C 174.352 174.352 176.148 -1.796 RESID 28 (N): CA 55.120 55.120 52.899 2.221 RESID 28 (N): CB 41.446 41.446 39.768 1.678 RESID 28 (N): H 8.466 8.466 8.472 -0.006 RESID 29 (R): N 121.103 121.103 127.047 -5.944 RESID 29 (R): HA 3.861 3.861 4.054 -0.193 RESID 29 (R): C 173.635 173.635 177.476 -3.841 RESID 29 (R): CA 59.293 59.293 58.304 0.989 RESID 29 (R): CB 30.399 30.399 30.148 0.251 RESID 29 (R): H 7.756 7.756 8.351 -0.595 RESID 30 (V): N 118.412 118.412 116.832 1.580 RESID 30 (V): HA 3.944 3.944 3.839 0.105 RESID 30 (V): C 176.199 176.199 176.055 0.144 RESID 30 (V): CA 62.577 62.577 63.778 -1.201 RESID 30 (V): CB 30.222 30.222 32.139 -1.917 RESID 30 (V): H 8.976 8.976 7.685 1.291 RESID 31 (L): N 125.418 125.418 114.674 10.744 RESID 31 (L): HA 4.485 4.485 4.018 0.467 RESID 31 (L): C 179.123 179.123 175.959 3.164 RESID 31 (L): CA 54.025 54.025 55.428 -1.403 RESID 31 (L): CB 45.581 45.581 41.078 4.503 RESID 31 (L): H 8.856 8.856 7.476 1.380 RESID 32 (S): N 116.890 116.890 115.933 0.957 RESID 32 (S): HA 5.365 5.365 4.853 0.512 RESID 32 (S): CA 57.269 57.269 55.888 1.381 RESID 32 (S): CB 62.213 62.213 64.682 -2.469 RESID 32 (S): H 9.307 9.307 8.335 0.972 RESID 33 (P): HA 3.880 3.880 4.364 -0.484 RESID 33 (P): C 175.137 175.137 177.593 -2.456 RESID 33 (P): CA 65.285 65.285 64.479 0.806 RESID 33 (P): CB 32.031 32.031 31.678 0.353 RESID 34 (R): N 110.279 110.279 118.714 -8.435 RESID 34 (R): HA 4.492 4.492 4.235 0.257 RESID 34 (R): C 176.844 176.844 177.193 -0.349 RESID 34 (R): CA 54.436 54.436 55.915 -1.479 RESID 34 (R): CB 30.584 30.584 30.406 0.178 RESID 34 (R): H 7.257 7.257 7.753 -0.496 RESID 35 (G): N 110.288 110.288 105.712 4.576 RESID 35 (G): C 173.336 173.336 173.938 -0.602 RESID 35 (G): CA 47.030 47.030 44.959 2.071 RESID 35 (G): H 8.589 8.589 7.972 0.617 RESID 36 (E): N 116.838 116.838 118.215 -1.377 RESID 36 (E): HA 4.348 4.348 4.610 -0.262 RESID 36 (E): C 176.915 176.915 175.164 1.751 RESID 36 (E): CA 54.907 54.907 54.445 0.462 RESID 36 (E): CB 30.415 30.415 32.706 -2.291 RESID 36 (E): H 7.769 7.769 7.834 -0.065 RESID 37 (K): N 123.775 123.775 119.668 4.107 RESID 37 (K): HA 4.423 4.423 4.143 0.280 RESID 37 (K): C 176.067 176.067 175.340 0.727 RESID 37 (K): CA 56.901 56.901 57.260 -0.359 RESID 37 (K): CB 33.674 33.674 32.165 1.509 RESID 37 (K): H 8.667 8.667 8.592 0.075 RESID 38 (L): N 126.658 126.658 126.084 0.574 RESID 38 (L): HA 4.227 4.227 4.946 -0.719 RESID 38 (L): C 174.332 174.332 175.192 -0.860 RESID 38 (L): CA 53.343 53.343 53.634 -0.291 RESID 38 (L): CB 41.651 41.651 42.803 -1.152 RESID 38 (L): H 10.455 10.455 8.947 1.508 RESID 39 (A): N 127.018 127.018 127.439 -0.421 RESID 39 (A): HA 5.229 5.229 5.223 0.006 RESID 39 (A): C 178.694 178.694 176.211 2.483 RESID 39 (A): CA 50.225 50.225 50.390 -0.165 RESID 39 (A): CB 21.349 21.349 20.570 0.779 RESID 39 (A): H 8.773 8.773 8.742 0.031 RESID 40 (L): N 126.771 126.771 123.464 3.307 RESID 40 (L): HA 4.354 4.354 4.644 -0.290 RESID 40 (L): C 178.309 178.309 176.613 1.696 RESID 40 (L): CA 56.845 56.845 55.923 0.922 RESID 40 (L): CB 43.323 43.323 42.996 0.327 RESID 40 (L): H 9.665 9.665 8.700 0.965 RESID 41 (T): N 126.578 126.578 124.790 1.788 RESID 41 (T): HA 4.916 4.916 5.137 -0.221 RESID 41 (T): C 172.547 172.547 173.652 -1.105 RESID 41 (T): CA 63.253 63.253 61.611 1.642 RESID 41 (T): CB 71.832 71.832 70.112 1.720 RESID 41 (T): H 9.802 9.802 9.097 0.705 RESID 42 (Y): N 130.506 130.506 129.609 0.897 RESID 42 (Y): HA 5.102 5.102 4.574 0.528 RESID 42 (Y): CA 53.986 53.986 57.581 -3.595 RESID 42 (Y): CB 39.155 39.155 39.559 -0.404 RESID 42 (Y): H 9.428 9.428 8.918 0.510 RESID 43 (P): HA 4.490 4.490 4.313 0.177 RESID 43 (P): CA 63.573 63.573 63.098 0.475 RESID 43 (P): CB 32.644 32.644 32.230 0.414 RESID 44 (G): N 113.736 113.736 105.677 8.059 RESID 44 (G): C 171.790 171.790 173.085 -1.295 RESID 44 (G): CA 45.716 45.716 44.928 0.788 RESID 44 (G): H 8.337 8.337 7.372 0.965 RESID 45 (R): N 113.899 113.899 116.825 -2.926 RESID 45 (R): HA 4.576 4.576 4.512 0.064 RESID 45 (R): C 175.151 175.151 173.874 1.277 RESID 45 (R): CA 54.165 54.165 54.463 -0.298 RESID 45 (R): CB 33.219 33.219 31.998 1.221 RESID 45 (R): H 6.463 6.463 7.328 -0.865 RESID 46 (Q): N 119.000 119.000 118.977 0.023 RESID 46 (Q): HA 4.449 4.449 4.457 -0.008 RESID 46 (Q): C 177.282 177.282 176.709 0.573 RESID 46 (Q): CA 56.613 56.613 55.335 1.278 RESID 46 (Q): CB 30.496 30.496 29.407 1.089 RESID 46 (Q): H 8.683 8.683 8.511 0.172 RESID 47 (R): N 113.526 113.526 116.610 -3.084 RESID 47 (R): HA 3.530 3.530 4.077 -0.547 RESID 47 (R): C 174.130 174.130 175.158 -1.028 RESID 47 (R): CA 58.816 58.816 56.987 1.829 RESID 47 (R): CB 29.070 29.070 27.155 1.915 RESID 47 (R): H 9.677 9.677 8.731 0.946 RESID 48 (T): N 114.672 114.672 115.014 -0.342 RESID 48 (T): HA 4.938 4.938 4.760 0.178 RESID 48 (T): CA 59.987 59.987 59.569 0.418 RESID 48 (T): CB 71.947 71.947 70.771 1.176 RESID 48 (T): H 8.104 8.104 7.618 0.486 RESID 49 (P): HA 4.368 4.368 4.692 -0.324 RESID 49 (P): C 175.651 175.651 176.516 -0.865 RESID 49 (P): CA 64.181 64.181 62.925 1.256 RESID 49 (P): CB 32.697 32.697 32.239 0.458 RESID 50 (V): N 122.562 122.562 120.085 2.477 RESID 50 (V): HA 3.947 3.947 4.281 -0.334 RESID 50 (V): C 174.493 174.493 176.032 -1.539 RESID 50 (V): CA 63.811 63.811 61.327 2.484 RESID 50 (V): CB 32.168 32.168 33.330 -1.162 RESID 50 (V): H 8.123 8.123 8.194 -0.071 RESID 51 (T): N 113.549 113.549 118.309 -4.760 RESID 51 (T): HA 5.372 5.372 4.887 0.485 RESID 51 (T): C 174.841 174.841 172.912 1.929 RESID 51 (T): CA 59.196 59.196 60.898 -1.702 RESID 51 (T): CB 72.703 72.703 71.980 0.723 RESID 51 (T): H 7.057 7.057 8.428 -1.371 RESID 52 (V): N 107.374 107.374 120.202 -12.828 RESID 52 (V): HA 5.514 5.514 5.086 0.428 RESID 52 (V): C 175.697 175.697 174.008 1.689 RESID 52 (V): CA 58.472 58.472 59.992 -1.520 RESID 52 (V): CB 34.774 34.774 35.551 -0.777 RESID 52 (V): H 8.062 8.062 8.407 -0.345 RESID 53 (S): N 114.662 114.662 120.397 -5.735 RESID 53 (S): HA 4.690 4.690 4.970 -0.280 RESID 53 (S): CA 56.828 56.828 56.368 0.460 RESID 53 (S): CB 64.789 64.789 65.868 -1.079 RESID 53 (S): H 8.681 8.681 9.149 -0.468 RESID 54 (P): HA 4.776 4.776 4.696 0.080 RESID 54 (P): C 177.724 177.724 176.742 0.982 RESID 54 (P): CA 63.425 63.425 62.546 0.879 RESID 54 (P): CB 32.097 32.097 32.014 0.083 RESID 55 (L): N 128.655 128.655 125.082 3.573 RESID 55 (L): HA 4.527 4.527 4.440 0.087 RESID 55 (L): C 178.696 178.696 176.917 1.779 RESID 55 (L): CA 56.246 56.246 56.124 0.122 RESID 55 (L): CB 43.606 43.606 42.867 0.738 RESID 55 (L): H 8.675 8.675 8.203 0.472 RESID 56 (D): N 126.651 126.651 125.380 1.271 RESID 56 (D): HA 4.709 4.709 4.721 -0.012 RESID 56 (D): C 177.729 177.729 176.873 0.856 RESID 56 (D): CA 53.623 53.623 53.908 -0.285 RESID 56 (D): CB 41.632 41.632 41.237 0.395 RESID 56 (D): H 9.683 9.683 8.432 1.251 RESID 57 (G): N 109.299 109.299 107.894 1.405 RESID 57 (G): C 174.558 174.558 174.283 0.275 RESID 57 (G): CA 45.955 45.955 45.344 0.611 RESID 57 (G): H 8.157 8.157 8.249 -0.092 RESID 58 (S): N 116.740 116.740 115.629 1.111 RESID 58 (S): HA 4.288 4.288 4.571 -0.283 RESID 58 (S): C 177.252 177.252 176.367 0.885 RESID 58 (S): CA 58.737 58.737 56.620 2.117 RESID 58 (S): CB 64.576 64.576 64.013 0.563 RESID 58 (S): H 8.328 8.328 7.830 0.498 RESID 59 (S): N 119.768 119.768 122.787 -3.019 RESID 59 (S): HA 4.046 4.046 4.189 -0.143 RESID 59 (S): C 176.671 176.671 176.112 0.559 RESID 59 (S): CA 61.691 61.691 60.056 1.635 RESID 59 (S): CB 63.154 63.154 62.808 0.346 RESID 59 (S): H 9.020 9.020 8.923 0.097 RESID 60 (E): N 119.133 119.133 121.751 -2.618 RESID 60 (E): HA 4.186 4.186 4.081 0.105 RESID 60 (E): C 177.435 177.435 176.990 0.445 RESID 60 (E): CA 60.033 60.033 58.448 1.585 RESID 60 (E): CB 28.226 28.226 29.709 -1.483 RESID 60 (E): H 8.832 8.832 7.726 1.106 RESID 61 (Q): N 118.818 118.818 115.094 3.724 RESID 61 (Q): HA 5.177 5.177 4.997 0.180 RESID 61 (Q): C 173.254 173.254 174.765 -1.511 RESID 61 (Q): CA 54.373 54.373 54.648 -0.275 RESID 61 (Q): CB 27.922 27.922 30.405 -2.483 RESID 61 (Q): H 7.648 7.648 7.544 0.104 RESID 62 (A): N 122.562 122.562 122.468 0.094 RESID 62 (A): HA 5.064 5.064 4.606 0.458 RESID 62 (A): C 176.637 176.637 175.200 1.437 RESID 62 (A): CA 51.179 51.179 50.887 0.292 RESID 62 (A): CB 20.595 20.595 21.466 -0.871 RESID 62 (A): H 7.315 7.315 6.996 0.319 RESID 63 (W): N 124.787 124.787 119.614 5.173 RESID 63 (W): HA 4.964 4.964 5.316 -0.352 RESID 63 (W): C 174.351 174.351 175.279 -0.928 RESID 63 (W): CA 55.902 55.902 56.155 -0.253 RESID 63 (W): CB 32.117 32.117 33.806 -1.688 RESID 63 (W): H 9.544 9.544 9.038 0.506 RESID 64 (I): N 122.482 122.482 119.196 3.286 RESID 64 (I): HA 4.694 4.694 5.023 -0.329 RESID 64 (I): C 177.078 177.078 174.248 2.830 RESID 64 (I): CA 61.031 61.031 60.580 0.452 RESID 64 (I): CB 40.369 40.369 41.356 -0.987 RESID 64 (I): H 10.235 10.235 9.407 0.828 RESID 65 (L): N 132.183 132.183 128.782 3.401 RESID 65 (L): HA 5.465 5.465 5.547 -0.082 RESID 65 (L): C 177.048 177.048 174.497 2.551 RESID 65 (L): CA 54.349 54.349 53.827 0.522 RESID 65 (L): CB 42.344 42.344 46.122 -3.778 RESID 65 (L): H 9.432 9.432 9.278 0.154 RESID 66 (R): N 120.807 120.807 125.688 -4.881 RESID 66 (R): HA 4.888 4.888 4.938 -0.050 RESID 66 (R): C 175.275 175.275 174.311 0.964 RESID 66 (R): CA 55.055 55.055 54.619 0.436 RESID 66 (R): CB 32.991 32.991 34.459 -1.468 RESID 66 (R): H 8.491 8.491 8.546 -0.055 RESID 67 (S): N 119.709 119.709 116.586 3.123 RESID 67 (S): HA 3.186 3.186 3.169 0.017 RESID 67 (S): C 174.508 174.508 173.335 1.173 RESID 67 (S): CA 58.521 58.521 58.873 -0.352 RESID 67 (S): CB 62.590 62.590 63.265 -0.675 RESID 67 (S): H 8.557 8.557 8.574 -0.017 RESID 68 (Y): N 131.011 131.011 127.356 3.655 RESID 68 (Y): HA 4.448 4.448 4.519 -0.071 RESID 68 (Y): C 174.687 174.687 174.835 -0.148 RESID 68 (Y): CA 59.765 59.765 59.544 0.221 RESID 68 (Y): CB 38.988 38.988 41.231 -2.243 RESID 68 (Y): H 8.531 8.531 8.534 -0.003 RESID 69 (D): N 117.066 117.066 120.123 -3.057 RESID 69 (D): HA 4.625 4.625 4.886 -0.261 RESID 69 (D): C 176.455 176.455 176.009 0.446 RESID 69 (D): CA 53.091 53.091 53.886 -0.795 RESID 69 (D): CB 42.147 42.147 42.831 -0.684 RESID 69 (D): H 7.122 7.122 7.663 -0.541 RESID 70 (S): N 122.869 122.869 120.196 2.673 RESID 70 (S): HA 4.270 4.270 4.160 0.110 RESID 70 (S): C 177.010 177.010 176.115 0.895 RESID 70 (S): CA 60.837 60.837 60.995 -0.158 RESID 70 (S): CB 62.722 62.722 63.124 -0.403 RESID 70 (S): H 8.757 8.757 8.813 -0.056 RESID 71 (N): N 119.873 119.873 119.532 0.341 RESID 71 (N): HA 4.571 4.571 4.597 -0.026 RESID 71 (N): C 176.226 176.226 175.933 0.293 RESID 71 (N): CA 55.714 55.714 55.372 0.342 RESID 71 (N): CB 38.641 38.641 38.484 0.157 RESID 71 (N): H 8.342 8.342 8.653 -0.311 RESID 72 (S): N 112.202 112.202 113.518 -1.316 RESID 72 (S): HA 4.567 4.567 4.737 -0.170 RESID 72 (S): C 173.789 173.789 173.255 0.534 RESID 72 (S): CA 57.816 57.816 57.559 0.257 RESID 72 (S): CB 63.935 63.935 64.414 -0.479 RESID 72 (S): H 7.560 7.560 7.735 -0.175 RESID 73 (N): N 117.437 117.437 118.788 -1.351 RESID 73 (N): HA 4.534 4.534 4.457 0.077 RESID 73 (N): C 173.647 173.647 174.110 -0.463 RESID 73 (N): CA 54.523 54.523 54.554 -0.031 RESID 73 (N): CB 37.213 37.213 36.892 0.321 RESID 73 (N): H 7.940 7.940 7.928 0.012 RESID 74 (T): N 104.227 104.227 108.700 -4.473 RESID 74 (T): HA 5.477 5.477 5.052 0.425 RESID 74 (T): C 176.824 176.824 173.950 2.874 RESID 74 (T): CA 59.768 59.768 61.452 -1.684 RESID 74 (T): CB 71.985 71.985 70.180 1.805 RESID 74 (T): H 7.737 7.737 7.880 -0.143 RESID 75 (W): N 124.636 124.636 124.272 0.364 RESID 75 (W): HA 5.207 5.207 5.435 -0.228 RESID 75 (W): C 175.876 175.876 176.300 -0.424 RESID 75 (W): CA 57.606 57.606 56.196 1.410 RESID 75 (W): CB 33.516 33.516 33.324 0.192 RESID 75 (W): H 9.442 9.442 9.362 0.080 RESID 76 (T): N 110.544 110.544 114.481 -3.937 RESID 76 (T): HA 5.129 5.129 4.990 0.139 RESID 76 (T): C 174.506 174.506 174.555 -0.049 RESID 76 (T): CA 60.561 60.561 61.392 -0.831 RESID 76 (T): CB 71.688 71.688 70.013 1.675 RESID 76 (T): H 9.415 9.415 9.383 0.032 RESID 77 (I): N 121.567 121.567 123.605 -2.038 RESID 77 (I): HA 5.139 5.139 5.212 -0.073 RESID 77 (I): C 176.148 176.148 175.117 1.031 RESID 77 (I): CA 61.708 61.708 59.761 1.947 RESID 77 (I): CB 40.987 40.987 39.830 1.157 RESID 77 (I): H 9.255 9.255 8.380 0.875 RESID 78 (S): N 122.269 122.269 121.435 0.834 RESID 78 (S): HA 5.601 5.601 5.237 0.364 RESID 78 (S): CA 55.835 55.835 56.104 -0.269 RESID 78 (S): CB 65.858 65.858 66.552 -0.694 RESID 78 (S): H 9.226 9.226 8.701 0.525 RESID 79 (P): HA 3.864 3.864 4.204 -0.340 RESID 79 (P): C 178.175 178.175 178.053 0.122 RESID 79 (P): CA 62.884 62.884 62.052 0.832 RESID 79 (P): CB 30.272 30.272 31.663 -1.391 RESID 80 (V): N 121.906 121.906 118.826 3.080 RESID 80 (V): HA 3.581 3.581 3.837 -0.256 RESID 80 (V): C 177.751 177.751 176.589 1.162 RESID 80 (V): CA 66.067 66.067 64.640 1.427 RESID 80 (V): CB 31.485 31.485 30.613 0.872 RESID 80 (V): H 7.328 7.328 7.928 -0.600 RESID 81 (G): N 104.643 104.643 108.329 -3.686 RESID 81 (G): C 174.979 174.979 174.503 0.476 RESID 81 (G): CA 45.088 45.088 45.414 -0.327 RESID 81 (G): H 8.949 8.949 8.424 0.525 RESID 82 (S): N 111.865 111.865 115.968 -4.103 RESID 82 (S): HA 4.646 4.646 4.813 -0.167 RESID 82 (S): CA 55.441 55.441 55.023 0.418 RESID 82 (S): CB 62.277 62.277 64.034 -1.756 RESID 82 (S): H 6.968 6.968 7.209 -0.241 RESID 83 (P): HA 4.347 4.347 4.522 -0.175 RESID 83 (P): C 176.660 176.660 176.378 0.282 RESID 83 (P): CA 65.203 65.203 64.580 0.623 RESID 83 (P): CB 32.819 32.819 31.775 1.044 RESID 84 (N): N 116.542 116.542 114.567 1.975 RESID 84 (N): HA 5.001 5.001 4.698 0.303 RESID 84 (N): C 175.825 175.825 174.691 1.134 RESID 84 (N): CA 52.891 52.891 53.130 -0.239 RESID 84 (N): CB 38.744 38.744 38.381 0.363 RESID 84 (N): H 8.502 8.502 8.283 0.219 RESID 85 (S): N 114.633 114.633 113.037 1.596 RESID 85 (S): HA 4.624 4.624 4.892 -0.268 RESID 85 (S): C 172.963 172.963 172.555 0.408 RESID 85 (S): CA 59.210 59.210 57.172 2.038 RESID 85 (S): CB 64.697 64.697 65.920 -1.223 RESID 85 (S): H 7.980 7.980 7.758 0.222 RESID 86 (Q): N 119.016 119.016 117.398 1.618 RESID 86 (Q): HA 5.446 5.446 5.582 -0.136 RESID 86 (Q): CA 54.452 54.452 54.507 -0.055 RESID 86 (Q): CB 34.398 34.398 34.554 -0.156 RESID 86 (Q): H 9.399 9.399 9.001 0.398 RESID 87 (I): N 119.691 119.691 119.213 0.478 RESID 87 (I): HA 4.575 4.575 5.192 -0.617 RESID 87 (I): C 176.505 176.505 175.995 0.510 RESID 87 (I): CA 63.494 63.494 58.935 4.559 RESID 87 (I): CB 38.197 38.197 39.220 -1.023 RESID 87 (I): H 8.970 8.970 8.268 0.702 RESID 88 (G): N 118.378 118.378 114.579 3.799 RESID 88 (G): C 171.397 171.397 171.618 -0.221 RESID 88 (G): CA 43.604 43.604 45.036 -1.432 RESID 88 (G): H 9.752 9.752 8.962 0.790 RESID 89 (W): N 122.749 122.749 122.349 0.400 RESID 89 (W): HA 4.598 4.598 5.345 -0.747 RESID 89 (W): C 175.924 175.924 175.051 0.873 RESID 89 (W): CA 56.283 56.283 56.339 -0.056 RESID 89 (W): CB 30.086 30.086 32.623 -2.537 RESID 89 (W): H 8.215 8.215 8.442 -0.227 RESID 90 (G): N 116.305 116.305 111.305 5.000 RESID 90 (G): C 173.725 173.725 173.009 0.716 RESID 90 (G): CA 45.055 45.055 44.574 0.481 RESID 90 (G): H 8.922 8.922 8.152 0.770 RESID 91 (A): N 123.795 123.795 122.092 1.703 RESID 91 (A): HA 4.243 4.243 4.167 0.076 RESID 91 (A): C 178.510 178.510 178.977 -0.467 RESID 91 (A): CA 53.490 53.490 53.409 0.081 RESID 91 (A): CB 18.409 18.409 18.841 -0.432 RESID 91 (A): H 8.367 8.367 8.179 0.188 RESID 92 (G): N 108.871 108.871 112.470 -3.599 RESID 92 (G): C 174.528 174.528 174.842 -0.314 RESID 92 (G): CA 45.258 45.258 44.801 0.457 RESID 92 (G): H 8.776 8.776 8.640 0.136 RESID 93 (N): N 114.921 114.921 116.945 -2.024 RESID 93 (N): HA 4.449 4.449 4.785 -0.336 RESID 93 (N): C 172.774 172.774 174.051 -1.277 RESID 93 (N): CA 54.973 54.973 54.406 0.567 RESID 93 (N): CB 36.329 36.329 37.000 -0.671 RESID 93 (N): H 8.647 8.647 8.278 0.369 RESID 94 (V): N 112.437 112.437 112.628 -0.191 RESID 94 (V): HA 5.065 5.065 4.646 0.419 RESID 94 (V): CA 56.915 56.915 58.378 -1.463 RESID 94 (V): CB 34.155 34.155 34.384 -0.229 RESID 94 (V): H 6.989 6.989 7.449 -0.460 RESID 95 (P): HA 4.928 4.928 5.068 -0.140 RESID 95 (P): C 176.041 176.041 176.032 0.009 RESID 95 (P): CA 61.201 61.201 62.299 -1.098 RESID 95 (P): CB 30.725 30.725 31.805 -1.080 RESID 96 (V): N 113.564 113.564 116.480 -2.916 RESID 96 (V): HA 4.735 4.735 4.868 -0.133 RESID 96 (V): C 173.656 173.656 175.053 -1.397 RESID 96 (V): CA 58.853 58.853 59.609 -0.756 RESID 96 (V): CB 37.153 37.153 35.547 1.606 RESID 96 (V): H 8.199 8.199 8.856 -0.657 RESID 97 (V): N 122.328 122.328 122.805 -0.477 RESID 97 (V): HA 4.631 4.631 4.608 0.023 RESID 97 (V): C 174.776 174.776 175.656 -0.880 RESID 97 (V): CA 63.657 63.657 63.512 0.145 RESID 97 (V): CB 31.128 31.128 31.818 -0.690 RESID 97 (V): H 8.957 8.957 8.111 0.846 RESID 98 (L): N 130.258 130.258 126.545 3.713 RESID 98 (L): HA 5.050 5.050 4.978 0.072 RESID 98 (L): CA 52.823 52.823 51.539 1.284 RESID 98 (L): CB 46.118 46.118 45.164 0.954 RESID 98 (L): H 9.245 9.245 9.079 0.166 RESID 99 (P): HA 4.779 4.779 4.769 0.010 RESID 99 (P): CA 61.489 61.489 61.093 0.396 RESID 99 (P): CB 30.454 30.454 31.095 -0.641 RESID 100 (P): HA 3.985 3.985 4.661 -0.676 RESID 100 (P): C 177.309 177.309 175.814 1.495 RESID 100 (P): CA 63.824 63.824 63.048 0.776 RESID 100 (P): CB 32.105 32.105 32.264 -0.159 RESID 101 (N): N 119.284 119.284 125.948 -6.664 RESID 101 (N): HA 4.542 4.542 4.649 -0.107 RESID 101 (N): C 171.920 171.920 174.013 -2.093 RESID 101 (N): CA 53.200 53.200 53.856 -0.656 RESID 101 (N): CB 37.625 37.625 39.500 -1.875 RESID 101 (N): H 7.273 7.273 9.403 -2.130 RESID 102 (N): N 115.674 115.674 116.213 -0.539 RESID 102 (N): HA 3.918 3.918 4.729 -0.811 RESID 102 (N): C 173.264 173.264 174.350 -1.086 RESID 102 (N): CA 54.039 54.039 52.804 1.235 RESID 102 (N): CB 36.982 36.982 38.007 -1.025 RESID 102 (N): H 8.197 8.197 7.881 0.316 RESID 103 (Y): N 118.775 118.775 121.751 -2.976 RESID 103 (Y): HA 4.485 4.485 4.334 0.151 RESID 103 (Y): C 175.248 175.248 174.777 0.471 RESID 103 (Y): CA 57.490 57.490 60.084 -2.595 RESID 103 (Y): CB 37.532 37.532 38.443 -0.911 RESID 103 (Y): H 7.745 7.745 7.386 0.359 RESID 104 (V): N 116.205 116.205 116.678 -0.473 RESID 104 (V): HA 4.977 4.977 4.858 0.119 RESID 104 (V): C 174.361 174.361 173.618 0.743 RESID 104 (V): CA 58.251 58.251 59.849 -1.598 RESID 104 (V): CB 35.543 35.543 35.326 0.217 RESID 104 (V): H 7.498 7.498 8.005 -0.507 RESID 105 (W): N 119.557 119.557 119.387 0.170 RESID 105 (W): HA 4.875 4.875 5.025 -0.150 RESID 105 (W): C 175.526 175.526 175.870 -0.344 RESID 105 (W): CA 54.884 54.884 55.365 -0.482 RESID 105 (W): CB 32.539 32.539 32.614 -0.075 RESID 105 (W): H 8.926 8.926 9.008 -0.082 RESID 106 (T): N 120.480 120.480 119.571 0.909 RESID 106 (T): HA 4.966 4.966 4.987 -0.021 RESID 106 (T): C 174.177 174.177 173.989 0.188 RESID 106 (T): CA 62.091 62.091 63.523 -1.432 RESID 106 (T): CB 69.649 69.649 69.346 0.303 RESID 106 (T): H 9.525 9.525 9.098 0.427 RESID 107 (L): N 127.146 127.146 128.365 -1.219 RESID 107 (L): HA 4.827 4.827 5.168 -0.341 RESID 107 (L): CA 53.709 53.709 53.395 0.314 RESID 107 (L): CB 41.523 41.523 43.135 -1.612 RESID 107 (L): H 7.591 7.591 8.740 -1.149 RESID 108 (T): N 119.928 119.928 120.372 -0.444 RESID 108 (T): HA 4.411 4.411 4.595 -0.184 RESID 108 (T): C 173.319 173.319 173.212 0.107 RESID 108 (T): CA 62.243 62.243 61.447 0.796 RESID 108 (T): CB 70.138 70.138 71.692 -1.554 RESID 108 (T): H 8.141 8.141 8.849 -0.708 RESID 109 (L): N 130.557 130.557 127.831 2.726 RESID 109 (L): HA 3.545 3.545 4.013 -0.468 RESID 109 (L): C 175.217 175.217 177.432 -2.215 RESID 109 (L): CA 55.286 55.286 55.397 -0.111 RESID 109 (L): CB 40.606 40.606 42.504 -1.898 RESID 109 (L): H 8.924 8.924 8.654 0.270 RESID 110 (T): N 120.160 120.160 112.828 7.332 RESID 110 (T): HA 4.911 4.911 4.686 0.225 RESID 110 (T): CA 60.141 60.141 60.005 0.135 RESID 110 (T): CB 72.785 72.785 70.933 1.852 RESID 110 (T): H 7.677 7.677 8.427 -0.750 RESID 111 (S): HA 4.204 4.204 4.214 -0.010 RESID 111 (S): C 174.755 174.755 174.915 -0.160 RESID 111 (S): CA 60.710 60.710 59.867 0.843 RESID 111 (S): CB 62.660 62.660 62.981 -0.321 RESID 112 (G): N 107.313 107.313 107.635 -0.322 RESID 112 (G): C 173.023 173.023 172.678 0.345 RESID 112 (G): CA 44.150 44.150 45.198 -1.048 RESID 112 (G): H 8.249 8.249 7.506 0.743 RESID 113 (G): N 105.618 105.618 107.928 -2.310 RESID 113 (G): C 175.844 175.844 171.809 4.035 RESID 113 (G): CA 42.759 42.759 45.932 -3.173 RESID 113 (G): H 7.444 7.444 7.374 0.070 RESID 114 (Y): N 121.548 121.548 118.219 3.329 RESID 114 (Y): HA 4.852 4.852 5.423 -0.571 RESID 114 (Y): C 175.605 175.605 174.242 1.363 RESID 114 (Y): CA 61.263 61.263 56.553 4.710 RESID 114 (Y): CB 38.933 38.933 43.531 -4.598 RESID 114 (Y): H 9.677 9.677 8.992 0.685 RESID 115 (N): N 123.274 123.274 117.461 5.813 RESID 115 (N): HA 5.098 5.098 5.213 -0.115 RESID 115 (N): C 174.355 174.355 173.026 1.329 RESID 115 (N): CA 51.046 51.046 52.458 -1.412 RESID 115 (N): CB 40.349 40.349 42.791 -2.442 RESID 115 (N): H 9.350 9.350 9.051 0.299 RESID 116 (I): N 130.611 130.611 122.250 8.361 RESID 116 (I): HA 4.239 4.239 4.741 -0.502 RESID 116 (I): C 173.998 173.998 173.877 0.121 RESID 116 (I): CA 62.199 62.199 60.052 2.147 RESID 116 (I): CB 37.100 37.100 39.351 -2.251 RESID 116 (I): H 9.473 9.473 8.437 1.036 RESID 117 (Q): N 121.633 121.633 124.978 -3.345 RESID 117 (Q): HA 5.935 5.935 5.025 0.910 RESID 117 (Q): C 177.902 177.902 176.042 1.860 RESID 117 (Q): CA 53.320 53.320 53.791 -0.471 RESID 117 (Q): CB 37.457 37.457 33.483 3.974 RESID 117 (Q): H 8.781 8.781 8.732 0.049 RESID 118 (D): N 116.836 116.836 119.999 -3.163 RESID 118 (D): HA 4.783 4.783 4.085 0.698 RESID 118 (D): C 178.084 178.084 176.807 1.277 RESID 118 (D): CA 54.770 54.770 56.142 -1.372 RESID 118 (D): CB 40.368 40.368 41.185 -0.817 RESID 118 (D): H 9.330 9.330 8.717 0.613 RESID 119 (G): N 111.037 111.037 107.388 3.649 RESID 119 (G): C 174.196 174.196 174.655 -0.459 RESID 119 (G): CA 46.976 46.976 44.887 2.089 RESID 119 (G): H 8.986 8.986 8.341 0.645 RESID 120 (K): N 114.809 114.809 121.528 -6.719 RESID 120 (K): HA 4.349 4.349 4.528 -0.179 RESID 120 (K): C 175.174 175.174 175.725 -0.551 RESID 120 (K): CA 55.933 55.933 54.661 1.272 RESID 120 (K): CB 32.476 32.476 32.950 -0.474 RESID 120 (K): H 7.045 7.045 8.690 -1.645 RESID 121 (R): N 116.291 116.291 113.899 2.392 RESID 121 (R): HA 3.586 3.586 4.104 -0.518 RESID 121 (R): C 175.097 175.097 177.252 -2.155 RESID 121 (R): CA 58.069 58.069 56.957 1.112 RESID 121 (R): CB 26.623 26.623 26.694 -0.071 RESID 121 (R): H 7.683 7.683 8.390 -0.707 RESID 122 (T): N 113.730 113.730 109.176 4.554 RESID 122 (T): HA 4.540 4.540 4.163 0.377 RESID 122 (T): C 175.302 175.302 174.609 0.693 RESID 122 (T): CA 62.871 62.871 64.518 -1.647 RESID 122 (T): CB 71.552 71.552 70.011 1.541 RESID 122 (T): H 11.059 11.059 8.311 2.748 RESID 123 (V): N 118.350 118.350 113.952 4.398 RESID 123 (V): HA 4.810 4.810 4.746 0.064 RESID 123 (V): C 174.730 174.730 173.594 1.136 RESID 123 (V): CA 60.311 60.311 59.820 0.491 RESID 123 (V): CB 37.082 37.082 35.107 1.975 RESID 123 (V): H 8.181 8.181 7.981 0.200 RESID 124 (S): N 113.053 113.053 114.120 -1.067 RESID 124 (S): HA 5.820 5.820 5.176 0.644 RESID 124 (S): C 175.521 175.521 173.629 1.892 RESID 124 (S): CA 58.087 58.087 57.124 0.963 RESID 124 (S): CB 67.405 67.405 65.748 1.657 RESID 124 (S): H 9.138 9.138 8.612 0.526 RESID 125 (W): N 124.900 124.900 124.214 0.686 RESID 125 (W): HA 5.610 5.610 4.988 0.622 RESID 125 (W): C 178.114 178.114 177.412 0.702 RESID 125 (W): CA 55.474 55.474 56.171 -0.697 RESID 125 (W): CB 30.023 30.023 29.012 1.010 RESID 125 (W): H 8.843 8.843 8.041 0.802 RESID 126 (S): N 119.243 119.243 113.534 5.709 RESID 126 (S): HA 5.443 5.443 5.337 0.106 RESID 126 (S): C 171.668 171.668 172.916 -1.248 RESID 126 (S): CA 58.696 58.696 57.247 1.449 RESID 126 (S): CB 66.176 66.176 66.236 -0.060 RESID 126 (S): H 9.835 9.835 9.234 0.601 RESID 127 (L): N 113.708 113.708 118.620 -4.912 RESID 127 (L): HA 5.155 5.155 4.660 0.495 RESID 127 (L): C 176.563 176.563 176.180 0.383 RESID 127 (L): CA 52.645 52.645 53.530 -0.885 RESID 127 (L): CB 43.696 43.696 44.560 -0.864 RESID 127 (L): H 6.559 6.559 8.265 -1.706 RESID 128 (N): N 121.739 121.739 117.628 4.111 RESID 128 (N): HA 4.689 4.689 4.839 -0.150 RESID 128 (N): C 175.452 175.452 175.584 -0.132 RESID 128 (N): CA 56.007 56.007 54.687 1.320 RESID 128 (N): CB 39.291 39.291 39.974 -0.683 RESID 128 (N): H 8.662 8.662 8.891 -0.229 RESID 129 (N): N 119.586 119.586 116.197 3.389 RESID 129 (N): HA 4.997 4.997 4.942 0.055 RESID 129 (N): C 175.900 175.900 174.790 1.110 RESID 129 (N): CA 54.233 54.233 53.327 0.906 RESID 129 (N): CB 41.256 41.256 40.943 0.313 RESID 129 (N): H 10.962 10.962 8.781 2.181 RESID 130 (A): N 128.292 128.292 121.620 6.672 RESID 130 (A): HA 3.570 3.570 3.965 -0.395 RESID 130 (A): C 172.620 172.620 176.304 -3.684 RESID 130 (A): CA 52.639 52.639 53.300 -0.661 RESID 130 (A): CB 16.100 16.100 17.272 -1.172 RESID 130 (A): H 10.629 10.629 8.257 2.372 RESID 131 (T): N 105.584 105.584 110.284 -4.700 RESID 131 (T): HA 4.462 4.462 4.290 0.172 RESID 131 (T): C 173.552 173.552 175.286 -1.734 RESID 131 (T): CA 58.338 58.338 60.591 -2.253 RESID 131 (T): CB 71.569 71.569 69.791 1.778 RESID 131 (T): H 7.092 7.092 7.327 -0.235 RESID 132 (A): N 121.773 121.773 125.692 -3.919 RESID 132 (A): HA 3.749 3.749 4.016 -0.267 RESID 132 (A): C 178.819 178.819 178.123 0.696 RESID 132 (A): CA 54.284 54.284 52.924 1.360 RESID 132 (A): CB 18.227 18.227 18.626 -0.399 RESID 132 (A): H 8.952 8.952 8.258 0.694 RESID 133 (G): N 113.965 113.965 112.101 1.864 RESID 133 (G): C 173.453 173.453 174.249 -0.796 RESID 133 (G): CA 45.166 45.166 44.867 0.299 RESID 133 (G): H 9.016 9.016 8.614 0.402 RESID 134 (E): N 123.460 123.460 121.189 2.271 RESID 134 (E): HA 3.958 3.958 4.332 -0.374 RESID 134 (E): C 176.120 176.120 176.032 0.088 RESID 134 (E): CA 57.399 57.399 55.974 1.425 RESID 134 (E): CB 31.385 31.385 31.084 0.301 RESID 134 (E): H 7.598 7.598 7.585 0.013 RESID 135 (E): N 122.633 122.633 124.265 -1.632 RESID 135 (E): HA 4.311 4.311 4.244 0.067 RESID 135 (E): C 176.014 176.014 176.651 -0.637 RESID 135 (E): CA 56.182 56.182 56.382 -0.200 RESID 135 (E): CB 29.453 29.453 30.132 -0.679 RESID 135 (E): H 8.258 8.258 8.590 -0.332 RESID 136 (V): N 123.635 123.635 126.434 -2.799 RESID 136 (V): HA 3.692 3.692 3.789 -0.097 RESID 136 (V): C 173.932 173.932 174.788 -0.856 RESID 136 (V): CA 63.832 63.832 63.463 0.369 RESID 136 (V): CB 31.864 31.864 32.596 -0.733 RESID 136 (V): H 7.267 7.267 7.795 -0.528 RESID 137 (S): N 118.950 118.950 120.813 -1.863 RESID 137 (S): HA 4.887 4.887 4.895 -0.008 RESID 137 (S): C 173.780 173.780 173.001 0.779 RESID 137 (S): CA 57.895 57.895 56.184 1.710 RESID 137 (S): CB 65.027 65.027 65.705 -0.678 RESID 137 (S): H 8.454 8.454 8.627 -0.173 RESID 138 (I): N 123.511 123.511 120.545 2.966 RESID 138 (I): HA 4.248 4.248 5.009 -0.761 RESID 138 (I): C 176.142 176.142 175.301 0.841 RESID 138 (I): CA 60.850 60.850 59.572 1.278 RESID 138 (I): CB 38.595 38.595 41.588 -2.993 RESID 138 (I): H 7.915 7.915 8.238 -0.323 RESID 139 (G): N 115.638 115.638 111.503 4.135 RESID 139 (G): C 171.947 171.947 172.153 -0.206 RESID 139 (G): CA 47.086 47.086 45.273 1.813 RESID 139 (G): H 8.490 8.490 8.412 0.078 RESID 140 (A): N 128.563 128.563 121.368 7.195 RESID 140 (A): HA 4.396 4.396 4.272 0.123 RESID 140 (A): C 177.956 177.956 177.011 0.945 RESID 140 (A): CA 52.646 52.646 52.526 0.119 RESID 140 (A): CB 19.204 19.204 19.359 -0.155 RESID 140 (A): H 8.531 8.531 8.143 0.388 RESID 141 (D): N 120.886 120.886 121.229 -0.343 RESID 141 (D): HA 4.598 4.598 4.406 0.192 RESID 141 (D): C 175.411 175.411 175.872 -0.461 RESID 141 (D): CA 53.916 53.916 54.821 -0.905 RESID 141 (D): CB 40.692 40.692 40.791 -0.099 RESID 141 (D): H 8.507 8.507 8.484 0.023 RESID 142 (A): N 125.604 125.604 127.633 -2.029 RESID 142 (A): HA 4.517 4.517 4.267 0.250 RESID 142 (A): C 177.671 177.671 178.854 -1.183 RESID 142 (A): CA 51.993 51.993 52.219 -0.226 RESID 142 (A): CB 21.535 21.535 19.701 1.835 RESID 142 (A): H 7.894 7.894 8.156 -0.262 RESID 143 (T): N 118.085 118.085 116.299 1.786 RESID 143 (T): HA 3.744 3.744 4.151 -0.407 RESID 143 (T): C 175.464 175.464 174.759 0.705 RESID 143 (T): CA 64.548 64.548 64.915 -0.367 RESID 143 (T): CB 69.305 69.305 68.838 0.467 RESID 143 (T): H 8.268 8.268 8.763 -0.495 RESID 144 (F): N 118.635 118.635 116.342 2.293 RESID 144 (F): HA 4.346 4.346 4.639 -0.293 RESID 144 (F): C 176.209 176.209 175.145 1.064 RESID 144 (F): CA 61.462 61.462 58.256 3.206 RESID 144 (F): CB 39.604 39.604 38.713 0.891 RESID 144 (F): H 8.719 8.719 7.904 0.815 RESID 145 (S): N 113.446 113.446 115.554 -2.108 RESID 145 (S): HA 4.866 4.866 3.958 0.908 RESID 145 (S): C 176.605 176.605 176.077 0.528 RESID 145 (S): CA 59.432 59.432 57.310 2.122 RESID 145 (S): CB 62.167 62.167 62.458 -0.291 RESID 145 (S): H 8.657 8.657 7.274 1.383 RESID 146 (G): N 109.277 109.277 109.725 -0.448 RESID 146 (G): C 174.293 174.293 173.621 0.672 RESID 146 (G): CA 44.940 44.940 45.213 -0.273 RESID 146 (G): H 7.467 7.467 7.530 -0.063 RESID 147 (R): N 122.863 122.863 118.999 3.864 RESID 147 (R): HA 5.441 5.441 4.879 0.562 RESID 147 (R): C 173.849 173.849 174.569 -0.720 RESID 147 (R): CA 52.227 52.227 54.984 -2.757 RESID 147 (R): CB 32.597 32.597 33.704 -1.107 RESID 147 (R): H 7.556 7.556 6.954 0.602 RESID 148 (W): N 118.465 118.465 121.431 -2.966 RESID 148 (W): HA 4.846 4.846 5.343 -0.497 RESID 148 (W): C 174.353 174.353 174.352 0.001 RESID 148 (W): CA 55.662 55.662 56.705 -1.043 RESID 148 (W): CB 31.999 31.999 33.461 -1.462 RESID 148 (W): H 8.709 8.709 9.255 -0.546 RESID 149 (V): N 125.852 125.852 118.674 7.178 RESID 149 (V): HA 4.143 4.143 4.586 -0.443 RESID 149 (V): C 173.613 173.613 173.222 0.391 RESID 149 (V): CA 61.740 61.740 59.963 1.777 RESID 149 (V): CB 32.383 32.383 35.374 -2.991 RESID 149 (V): H 9.700 9.700 8.944 0.756 RESID 150 (I): N 125.140 125.140 126.032 -0.892 RESID 150 (I): HA 4.862 4.862 5.058 -0.196 RESID 150 (I): C 175.661 175.661 175.143 0.518 RESID 150 (I): CA 60.821 60.821 59.316 1.505 RESID 150 (I): CB 38.820 38.820 39.126 -0.305 RESID 150 (I): H 7.747 7.747 8.048 -0.301 RESID 151 (E): N 126.762 126.762 128.217 -1.455 RESID 151 (E): HA 4.880 4.880 4.796 0.084 RESID 151 (E): C 174.424 174.424 174.912 -0.488 RESID 151 (E): CA 54.796 54.796 54.362 0.434 RESID 151 (E): CB 34.251 34.251 33.975 0.276 RESID 151 (E): H 8.892 8.892 8.985 -0.093 RESID 152 (K): N 126.299 126.299 122.505 3.794 RESID 152 (K): HA 3.861 3.861 3.817 0.044 RESID 152 (K): C 176.282 176.282 176.652 -0.370 RESID 152 (K): CA 57.505 57.505 56.848 0.657 RESID 152 (K): CB 33.336 33.336 32.550 0.786 RESID 152 (K): H 8.640 8.640 8.320 0.320 N HA C CA CB H RESID 8 (H): ----- -0.160 ----- -1.109 -2.553 ----- RESID 9 (H): ----- 0.060 ----- -0.632 -2.322 ----- RESID 10 (H): 3.958 0.010 0.078 -0.563 -1.272 0.363 RESID 11 (S): 4.795 -0.088 0.233 0.227 -0.058 0.321 RESID 12 (G): 2.689 ----- 0.526 0.328 ----- 0.395 RESID 13 (D): 0.500 -0.080 0.769 0.727 0.129 0.121 RESID 14 (S): 1.589 -0.056 ----- 0.489 -0.818 0.781 RESID 15 (P): ----- -0.143 0.502 0.466 -0.290 ----- RESID 16 (A): 0.804 -0.071 1.197 0.193 -0.280 -0.115 RESID 17 (V): -0.585 0.269 -0.594 -1.074 0.602 0.376 RESID 18 (T): -3.089 -0.040 -0.421 -0.423 1.072 -0.498 RESID 19 (L): 3.801 0.125 -1.229 -0.027 1.342 0.190 RESID 20 (S): 0.023 0.072 1.312 -0.696 0.340 -0.650 RESID 21 (A): 1.391 -0.188 0.563 1.612 0.209 0.385 RESID 22 (G): -1.914 ----- -1.317 0.069 ----- -0.604 RESID 23 (N): 0.843 0.183 0.652 -0.705 -0.815 -0.328 RESID 24 (Y): -0.845 0.082 1.186 0.884 0.162 0.916 RESID 25 (I): 2.314 0.044 1.004 0.866 -0.633 -0.099 RESID 26 (I): 1.193 -0.249 -0.080 0.296 0.954 0.553 RESID 27 (Y): -2.689 0.623 0.484 -0.171 0.644 0.275 RESID 28 (N): 1.751 -0.338 -1.796 2.221 1.678 -0.006 RESID 29 (R): -5.944 -0.193 -3.841 0.989 0.251 -0.595 RESID 30 (V): 1.580 0.105 0.144 -1.201 -1.917 1.291 RESID 31 (L): 10.744 0.467 3.164 -1.403 4.503 1.380 RESID 32 (S): 0.957 0.512 ----- 1.381 -2.469 0.972 RESID 33 (P): ----- -0.484 -2.456 0.806 0.353 ----- RESID 34 (R): -8.435 0.257 -0.349 -1.479 0.178 -0.496 RESID 35 (G): 4.576 ----- -0.602 2.071 ----- 0.617 RESID 36 (E): -1.377 -0.262 1.751 0.462 -2.291 -0.065 RESID 37 (K): 4.107 0.280 0.727 -0.359 1.509 0.075 RESID 38 (L): 0.574 -0.719 -0.860 -0.291 -1.152 1.508 RESID 39 (A): -0.421 0.006 2.483 -0.165 0.779 0.031 RESID 40 (L): 3.307 -0.290 1.696 0.922 0.327 0.965 RESID 41 (T): 1.788 -0.221 -1.105 1.642 1.720 0.705 RESID 42 (Y): 0.897 0.528 ----- -3.595 -0.404 0.510 RESID 43 (P): ----- 0.177 ----- 0.475 0.414 ----- RESID 44 (G): 8.059 ----- -1.295 0.788 ----- 0.965 RESID 45 (R): -2.926 0.064 1.277 -0.298 1.221 -0.865 RESID 46 (Q): 0.023 -0.008 0.573 1.278 1.089 0.172 RESID 47 (R): -3.084 -0.547 -1.028 1.829 1.915 0.946 RESID 48 (T): -0.342 0.178 ----- 0.418 1.176 0.486 RESID 49 (P): ----- -0.324 -0.865 1.256 0.458 ----- RESID 50 (V): 2.477 -0.334 -1.539 2.484 -1.162 -0.071 RESID 51 (T): -4.760 0.485 1.929 -1.702 0.723 -1.371 RESID 52 (V): -12.828 0.428 1.689 -1.520 -0.777 -0.345 RESID 53 (S): -5.735 -0.280 ----- 0.460 -1.079 -0.468 RESID 54 (P): ----- 0.080 0.982 0.879 0.083 ----- RESID 55 (L): 3.573 0.087 1.779 0.122 0.738 0.472 RESID 56 (D): 1.271 -0.012 0.856 -0.285 0.395 1.251 RESID 57 (G): 1.405 ----- 0.275 0.611 ----- -0.092 RESID 58 (S): 1.111 -0.283 0.885 2.117 0.563 0.498 RESID 59 (S): -3.019 -0.143 0.559 1.635 0.346 0.097 RESID 60 (E): -2.618 0.105 0.445 1.585 -1.483 1.106 RESID 61 (Q): 3.724 0.180 -1.511 -0.275 -2.483 0.104 RESID 62 (A): 0.094 0.458 1.437 0.292 -0.871 0.319 RESID 63 (W): 5.173 -0.352 -0.928 -0.253 -1.688 0.506 RESID 64 (I): 3.286 -0.329 2.830 0.452 -0.987 0.828 RESID 65 (L): 3.401 -0.082 2.551 0.522 -3.778 0.154 RESID 66 (R): -4.881 -0.050 0.964 0.436 -1.468 -0.055 RESID 67 (S): 3.123 0.017 1.173 -0.352 -0.675 -0.017 RESID 68 (Y): 3.655 -0.071 -0.148 0.221 -2.243 -0.003 RESID 69 (D): -3.057 -0.261 0.446 -0.795 -0.684 -0.541 RESID 70 (S): 2.673 0.110 0.895 -0.158 -0.403 -0.056 RESID 71 (N): 0.341 -0.026 0.293 0.342 0.157 -0.311 RESID 72 (S): -1.316 -0.170 0.534 0.257 -0.479 -0.175 RESID 73 (N): -1.351 0.077 -0.463 -0.031 0.321 0.012 RESID 74 (T): -4.473 0.425 2.874 -1.684 1.805 -0.143 RESID 75 (W): 0.364 -0.228 -0.424 1.410 0.192 0.080 RESID 76 (T): -3.937 0.139 -0.049 -0.831 1.675 0.032 RESID 77 (I): -2.038 -0.073 1.031 1.947 1.157 0.875 RESID 78 (S): 0.834 0.364 ----- -0.269 -0.694 0.525 RESID 79 (P): ----- -0.340 0.122 0.832 -1.391 ----- RESID 80 (V): 3.080 -0.256 1.162 1.427 0.872 -0.600 RESID 81 (G): -3.686 ----- 0.476 -0.327 ----- 0.525 RESID 82 (S): -4.103 -0.167 ----- 0.418 -1.756 -0.241 RESID 83 (P): ----- -0.175 0.282 0.623 1.044 ----- RESID 84 (N): 1.975 0.303 1.134 -0.239 0.363 0.219 RESID 85 (S): 1.596 -0.268 0.408 2.038 -1.223 0.222 RESID 86 (Q): 1.618 -0.136 ----- -0.055 -0.156 0.398 RESID 87 (I): 0.478 -0.617 0.510 4.559 -1.023 0.702 RESID 88 (G): 3.799 ----- -0.221 -1.432 ----- 0.790 RESID 89 (W): 0.400 -0.747 0.873 -0.056 -2.537 -0.227 RESID 90 (G): 5.000 ----- 0.716 0.481 ----- 0.770 RESID 91 (A): 1.703 0.076 -0.467 0.081 -0.432 0.188 RESID 92 (G): -3.599 ----- -0.314 0.457 ----- 0.136 RESID 93 (N): -2.024 -0.336 -1.277 0.567 -0.671 0.369 RESID 94 (V): -0.191 0.419 ----- -1.463 -0.229 -0.460 RESID 95 (P): ----- -0.140 0.009 -1.098 -1.080 ----- RESID 96 (V): -2.916 -0.133 -1.397 -0.756 1.606 -0.657 RESID 97 (V): -0.477 0.023 -0.880 0.145 -0.690 0.846 RESID 98 (L): 3.713 0.072 ----- 1.284 0.954 0.166 RESID 99 (P): ----- 0.010 ----- 0.396 -0.641 ----- RESID 100 (P): ----- -0.676 1.495 0.776 -0.159 ----- RESID 101 (N): -6.664 -0.107 -2.093 -0.656 -1.875 -2.130 RESID 102 (N): -0.539 -0.811 -1.086 1.235 -1.025 0.316 RESID 103 (Y): -2.976 0.151 0.471 -2.595 -0.911 0.359 RESID 104 (V): -0.473 0.119 0.743 -1.598 0.217 -0.507 RESID 105 (W): 0.170 -0.150 -0.344 -0.482 -0.075 -0.082 RESID 106 (T): 0.909 -0.021 0.188 -1.432 0.303 0.427 RESID 107 (L): -1.219 -0.341 ----- 0.314 -1.612 -1.149 RESID 108 (T): -0.444 -0.184 0.107 0.796 -1.554 -0.708 RESID 109 (L): 2.726 -0.468 -2.215 -0.111 -1.898 0.270 RESID 110 (T): 7.332 0.225 ----- 0.135 1.852 -0.750 RESID 111 (S): ----- -0.010 -0.160 0.843 -0.321 ----- RESID 112 (G): -0.322 ----- 0.345 -1.048 ----- 0.743 RESID 113 (G): -2.310 ----- 4.035 -3.173 ----- 0.070 RESID 114 (Y): 3.329 -0.571 1.363 4.710 -4.598 0.685 RESID 115 (N): 5.813 -0.115 1.329 -1.412 -2.442 0.299 RESID 116 (I): 8.361 -0.502 0.121 2.147 -2.251 1.036 RESID 117 (Q): -3.345 0.910 1.860 -0.471 3.974 0.049 RESID 118 (D): -3.163 0.698 1.277 -1.372 -0.817 0.613 RESID 119 (G): 3.649 ----- -0.459 2.089 ----- 0.645 RESID 120 (K): -6.719 -0.179 -0.551 1.272 -0.474 -1.645 RESID 121 (R): 2.392 -0.518 -2.155 1.112 -0.071 -0.707 RESID 122 (T): 4.554 0.377 0.693 -1.647 1.541 2.748 RESID 123 (V): 4.398 0.064 1.136 0.491 1.975 0.200 RESID 124 (S): -1.067 0.644 1.892 0.963 1.657 0.526 RESID 125 (W): 0.686 0.622 0.702 -0.697 1.010 0.802 RESID 126 (S): 5.709 0.106 -1.248 1.449 -0.060 0.601 RESID 127 (L): -4.912 0.495 0.383 -0.885 -0.864 -1.706 RESID 128 (N): 4.111 -0.150 -0.132 1.320 -0.683 -0.229 RESID 129 (N): 3.389 0.055 1.110 0.906 0.313 2.181 RESID 130 (A): 6.672 -0.395 -3.684 -0.661 -1.172 2.372 RESID 131 (T): -4.700 0.172 -1.734 -2.253 1.778 -0.235 RESID 132 (A): -3.919 -0.267 0.696 1.360 -0.399 0.694 RESID 133 (G): 1.864 ----- -0.796 0.299 ----- 0.402 RESID 134 (E): 2.271 -0.374 0.088 1.425 0.301 0.013 RESID 135 (E): -1.632 0.067 -0.637 -0.200 -0.679 -0.332 RESID 136 (V): -2.799 -0.097 -0.856 0.369 -0.733 -0.528 RESID 137 (S): -1.863 -0.008 0.779 1.710 -0.678 -0.173 RESID 138 (I): 2.966 -0.761 0.841 1.278 -2.993 -0.323 RESID 139 (G): 4.135 ----- -0.206 1.813 ----- 0.078 RESID 140 (A): 7.195 0.123 0.945 0.119 -0.155 0.388 RESID 141 (D): -0.343 0.192 -0.461 -0.905 -0.099 0.023 RESID 142 (A): -2.029 0.250 -1.183 -0.226 1.835 -0.262 RESID 143 (T): 1.786 -0.407 0.705 -0.367 0.467 -0.495 RESID 144 (F): 2.293 -0.293 1.064 3.206 0.891 0.815 RESID 145 (S): -2.108 0.908 0.528 2.122 -0.291 1.383 RESID 146 (G): -0.448 ----- 0.672 -0.273 ----- -0.063 RESID 147 (R): 3.864 0.562 -0.720 -2.757 -1.107 0.602 RESID 148 (W): -2.966 -0.497 0.001 -1.043 -1.462 -0.546 RESID 149 (V): 7.178 -0.443 0.391 1.777 -2.991 0.756 RESID 150 (I): -0.892 -0.196 0.518 1.505 -0.305 -0.301 RESID 151 (E): -1.455 0.084 -0.488 0.434 0.276 -0.093 RESID 152 (K): 3.794 0.044 -0.370 0.657 0.786 0.320 DATA CS_STAT_INFO N RMS: 3.657 ppm Count: 132 Average Difference: -0.498 +/- 3.636 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 162 Average Difference: 0.012 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 129 Average Difference: -0.216 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 146 Average Difference: -0.235 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 130 Average Difference: 0.228 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 132 Average Difference: -0.188 +/- 0.707 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.375 -2.081 RESID 8 (H): HA 4.622 4.622 4.781 -0.159 RESID 8 (H): CA 55.661 55.661 55.923 -0.262 RESID 8 (H): CB 29.880 29.880 30.464 -0.584 RESID 9 (H): HA 4.646 4.646 4.917 -0.271 RESID 9 (H): CA 55.684 55.684 55.523 0.161 RESID 9 (H): CB 29.831 29.831 31.060 -1.229 RESID 10 (H): N 120.811 120.811 116.169 4.642 RESID 10 (H): HA 4.680 4.680 4.796 -0.116 RESID 10 (H): C 174.875 174.875 175.505 -0.630 RESID 10 (H): CA 55.746 55.746 55.698 0.048 RESID 10 (H): CB 29.889 29.889 30.481 -0.592 RESID 10 (H): H 8.583 8.583 8.734 -0.151 RESID 11 (S): N 118.009 118.009 117.481 0.528 RESID 11 (S): HA 4.424 4.424 4.138 0.286 RESID 11 (S): C 174.962 174.962 175.574 -0.612 RESID 11 (S): CA 58.660 58.660 60.011 -1.351 RESID 11 (S): CB 63.822 63.822 63.102 0.720 RESID 11 (S): H 8.438 8.438 8.517 -0.079 RESID 12 (G): N 111.011 111.011 107.296 3.715 RESID 12 (G): C 173.907 173.907 172.732 1.175 RESID 12 (G): CA 45.421 45.421 44.954 0.467 RESID 12 (G): H 8.433 8.433 8.556 -0.123 RESID 13 (D): N 120.291 120.291 119.630 0.661 RESID 13 (D): HA 4.662 4.662 4.780 -0.118 RESID 13 (D): C 176.115 176.115 175.144 0.971 RESID 13 (D): CA 54.303 54.303 53.183 1.120 RESID 13 (D): CB 41.465 41.465 43.407 -1.942 RESID 13 (D): H 8.153 8.153 7.508 0.645 RESID 14 (S): N 116.987 116.987 115.558 1.429 RESID 14 (S): HA 4.754 4.754 4.405 0.349 RESID 14 (S): CA 56.469 56.469 57.593 -1.124 RESID 14 (S): CB 63.553 63.553 62.518 1.035 RESID 14 (S): H 8.210 8.210 8.195 0.015 RESID 15 (P): HA 4.442 4.442 4.421 0.021 RESID 15 (P): C 176.424 176.424 176.184 0.240 RESID 15 (P): CA 63.233 63.233 62.789 0.444 RESID 15 (P): CB 32.148 32.148 32.263 -0.115 RESID 16 (A): N 124.219 124.219 122.817 1.402 RESID 16 (A): HA 4.350 4.350 4.445 -0.095 RESID 16 (A): C 177.552 177.552 176.388 1.164 RESID 16 (A): CA 52.433 52.433 52.414 0.019 RESID 16 (A): CB 19.319 19.319 19.269 0.050 RESID 16 (A): H 8.284 8.284 8.439 -0.155 RESID 17 (V): N 119.504 119.504 117.933 1.571 RESID 17 (V): HA 4.249 4.249 4.439 -0.190 RESID 17 (V): C 176.322 176.322 175.795 0.527 RESID 17 (V): CA 62.278 62.278 62.188 0.090 RESID 17 (V): CB 32.957 32.957 33.790 -0.833 RESID 17 (V): H 8.046 8.046 7.511 0.535 RESID 18 (T): N 118.186 118.186 117.810 0.376 RESID 18 (T): HA 4.473 4.473 4.637 -0.164 RESID 18 (T): C 174.248 174.248 174.704 -0.456 RESID 18 (T): CA 61.565 61.565 61.457 0.108 RESID 18 (T): CB 70.165 70.165 69.216 0.949 RESID 18 (T): H 8.276 8.276 8.280 -0.004 RESID 19 (L): N 125.265 125.265 119.905 5.360 RESID 19 (L): HA 4.293 4.293 3.982 0.311 RESID 19 (L): C 175.689 175.689 175.361 0.328 RESID 19 (L): CA 55.427 55.427 55.557 -0.130 RESID 19 (L): CB 43.279 43.279 41.275 2.004 RESID 19 (L): H 8.091 8.091 8.263 -0.172 RESID 20 (S): N 114.622 114.622 114.034 0.588 RESID 20 (S): HA 4.947 4.947 4.892 0.055 RESID 20 (S): C 174.220 174.220 172.819 1.401 RESID 20 (S): CA 56.583 56.583 57.615 -1.032 RESID 20 (S): CB 65.653 65.653 64.849 0.804 RESID 20 (S): H 7.316 7.316 7.958 -0.642 RESID 21 (A): N 125.517 125.517 123.579 1.938 RESID 21 (A): HA 4.668 4.668 4.959 -0.291 RESID 21 (A): C 177.960 177.960 177.066 0.894 RESID 21 (A): CA 54.010 54.010 52.387 1.623 RESID 21 (A): CB 19.225 19.225 19.761 -0.535 RESID 21 (A): H 8.993 8.993 8.496 0.497 RESID 22 (G): N 109.543 109.543 110.148 -0.605 RESID 22 (G): C 170.422 170.422 171.804 -1.382 RESID 22 (G): CA 45.381 45.381 45.095 0.286 RESID 22 (G): H 8.411 8.411 8.909 -0.498 RESID 23 (N): N 119.649 119.649 119.154 0.495 RESID 23 (N): HA 5.887 5.887 5.624 0.263 RESID 23 (N): C 175.207 175.207 174.604 0.603 RESID 23 (N): CA 51.821 51.821 52.668 -0.847 RESID 23 (N): CB 38.755 38.755 39.228 -0.473 RESID 23 (N): H 8.092 8.092 8.427 -0.335 RESID 24 (Y): N 120.889 120.889 121.875 -0.986 RESID 24 (Y): HA 5.255 5.255 5.153 0.102 RESID 24 (Y): C 175.667 175.667 174.460 1.207 RESID 24 (Y): CA 58.113 58.113 57.266 0.848 RESID 24 (Y): CB 43.826 43.826 43.666 0.160 RESID 24 (Y): H 9.914 9.914 8.948 0.966 RESID 25 (I): N 115.978 115.978 113.475 2.503 RESID 25 (I): HA 5.086 5.086 5.045 0.041 RESID 25 (I): C 175.200 175.200 174.181 1.019 RESID 25 (I): CA 60.545 60.545 59.673 0.872 RESID 25 (I): CB 41.122 41.122 41.753 -0.631 RESID 25 (I): H 9.216 9.216 9.279 -0.063 RESID 26 (I): N 123.957 123.957 122.673 1.284 RESID 26 (I): HA 4.976 4.976 5.245 -0.269 RESID 26 (I): C 174.810 174.810 175.033 -0.223 RESID 26 (I): CA 60.609 60.609 60.154 0.455 RESID 26 (I): CB 41.122 41.122 40.050 1.073 RESID 26 (I): H 9.559 9.559 8.935 0.624 RESID 27 (Y): N 121.371 121.371 124.050 -2.679 RESID 27 (Y): HA 6.190 6.190 5.482 0.708 RESID 27 (Y): C 173.963 173.963 173.644 0.319 RESID 27 (Y): CA 54.669 54.669 54.759 -0.090 RESID 27 (Y): CB 41.698 41.698 40.769 0.929 RESID 27 (Y): H 9.378 9.378 9.072 0.306 RESID 28 (N): N 121.991 121.991 120.296 1.695 RESID 28 (N): HA 3.768 3.768 3.870 -0.102 RESID 28 (N): C 174.352 174.352 175.803 -1.451 RESID 28 (N): CA 55.120 55.120 53.989 1.131 RESID 28 (N): CB 41.446 41.446 39.907 1.540 RESID 28 (N): H 8.466 8.466 8.582 -0.116 RESID 29 (R): N 121.103 121.103 123.666 -2.563 RESID 29 (R): HA 3.861 3.861 4.058 -0.197 RESID 29 (R): C 173.635 173.635 176.921 -3.286 RESID 29 (R): CA 59.293 59.293 56.947 2.346 RESID 29 (R): CB 30.399 30.399 30.247 0.152 RESID 29 (R): H 7.756 7.756 7.995 -0.239 RESID 30 (V): N 118.412 118.412 120.762 -2.350 RESID 30 (V): HA 3.944 3.944 3.963 -0.019 RESID 30 (V): C 176.199 176.199 175.580 0.619 RESID 30 (V): CA 62.577 62.577 62.658 -0.082 RESID 30 (V): CB 30.222 30.222 31.783 -1.561 RESID 30 (V): H 8.976 8.976 7.867 1.109 RESID 31 (L): N 125.418 125.418 128.754 -3.336 RESID 31 (L): HA 4.485 4.485 4.284 0.201 RESID 31 (L): C 179.123 179.123 177.238 1.885 RESID 31 (L): CA 54.025 54.025 54.800 -0.774 RESID 31 (L): CB 45.581 45.581 43.091 2.490 RESID 31 (L): H 8.856 8.856 8.316 0.540 RESID 32 (S): N 116.890 116.890 116.268 0.622 RESID 32 (S): HA 5.365 5.365 4.647 0.718 RESID 32 (S): CA 57.269 57.269 57.017 0.252 RESID 32 (S): CB 62.213 62.213 63.283 -1.070 RESID 32 (S): H 9.307 9.307 8.613 0.694 RESID 33 (P): HA 3.880 3.880 4.351 -0.471 RESID 33 (P): C 175.137 175.137 177.664 -2.527 RESID 33 (P): CA 65.285 65.285 64.966 0.320 RESID 33 (P): CB 32.031 32.031 31.568 0.463 RESID 34 (R): N 110.279 110.279 117.442 -7.163 RESID 34 (R): HA 4.492 4.492 4.309 0.183 RESID 34 (R): C 176.844 176.844 176.752 0.092 RESID 34 (R): CA 54.436 54.436 55.633 -1.197 RESID 34 (R): CB 30.584 30.584 30.190 0.394 RESID 34 (R): H 7.257 7.257 7.865 -0.608 RESID 35 (G): N 110.288 110.288 106.374 3.914 RESID 35 (G): C 173.336 173.336 173.908 -0.572 RESID 35 (G): CA 47.030 47.030 44.812 2.218 RESID 35 (G): H 8.589 8.589 7.688 0.901 RESID 36 (E): N 116.838 116.838 120.010 -3.172 RESID 36 (E): HA 4.348 4.348 4.731 -0.383 RESID 36 (E): C 176.915 176.915 175.116 1.799 RESID 36 (E): CA 54.907 54.907 53.397 1.510 RESID 36 (E): CB 30.415 30.415 32.821 -2.406 RESID 36 (E): H 7.769 7.769 8.040 -0.271 RESID 37 (K): N 123.775 123.775 122.784 0.991 RESID 37 (K): HA 4.423 4.423 4.118 0.305 RESID 37 (K): C 176.067 176.067 175.547 0.520 RESID 37 (K): CA 56.901 56.901 57.831 -0.930 RESID 37 (K): CB 33.674 33.674 32.457 1.217 RESID 37 (K): H 8.667 8.667 8.738 -0.071 RESID 38 (L): N 126.658 126.658 127.606 -0.948 RESID 38 (L): HA 4.227 4.227 4.923 -0.696 RESID 38 (L): C 174.332 174.332 175.141 -0.809 RESID 38 (L): CA 53.343 53.343 53.378 -0.035 RESID 38 (L): CB 41.651 41.651 42.423 -0.772 RESID 38 (L): H 10.455 10.455 8.997 1.458 RESID 39 (A): N 127.018 127.018 126.952 0.066 RESID 39 (A): HA 5.229 5.229 5.135 0.094 RESID 39 (A): C 178.694 178.694 176.111 2.583 RESID 39 (A): CA 50.225 50.225 50.401 -0.176 RESID 39 (A): CB 21.349 21.349 20.639 0.710 RESID 39 (A): H 8.773 8.773 8.532 0.241 RESID 40 (L): N 126.771 126.771 123.169 3.602 RESID 40 (L): HA 4.354 4.354 4.595 -0.241 RESID 40 (L): C 178.309 178.309 176.604 1.705 RESID 40 (L): CA 56.845 56.845 55.882 0.963 RESID 40 (L): CB 43.323 43.323 43.097 0.226 RESID 40 (L): H 9.665 9.665 8.660 1.005 RESID 41 (T): N 126.578 126.578 124.543 2.035 RESID 41 (T): HA 4.916 4.916 5.147 -0.231 RESID 41 (T): C 172.547 172.547 173.446 -0.899 RESID 41 (T): CA 63.253 63.253 61.403 1.850 RESID 41 (T): CB 71.832 71.832 70.361 1.471 RESID 41 (T): H 9.802 9.802 9.062 0.740 RESID 42 (Y): N 130.506 130.506 129.456 1.050 RESID 42 (Y): HA 5.102 5.102 4.677 0.425 RESID 42 (Y): CA 53.986 53.986 57.972 -3.986 RESID 42 (Y): CB 39.155 39.155 38.804 0.351 RESID 42 (Y): H 9.428 9.428 9.094 0.334 RESID 43 (P): HA 4.490 4.490 4.416 0.074 RESID 43 (P): CA 63.573 63.573 63.203 0.370 RESID 43 (P): CB 32.644 32.644 32.880 -0.236 RESID 44 (G): N 113.736 113.736 107.080 6.656 RESID 44 (G): C 171.790 171.790 173.279 -1.489 RESID 44 (G): CA 45.716 45.716 45.216 0.500 RESID 44 (G): H 8.337 8.337 7.690 0.647 RESID 45 (R): N 113.899 113.899 116.268 -2.369 RESID 45 (R): HA 4.576 4.576 4.508 0.068 RESID 45 (R): C 175.151 175.151 173.494 1.657 RESID 45 (R): CA 54.165 54.165 53.988 0.177 RESID 45 (R): CB 33.219 33.219 31.740 1.479 RESID 45 (R): H 6.463 6.463 7.349 -0.886 RESID 46 (Q): N 119.000 119.000 118.092 0.908 RESID 46 (Q): HA 4.449 4.449 4.465 -0.016 RESID 46 (Q): C 177.282 177.282 176.634 0.648 RESID 46 (Q): CA 56.613 56.613 55.282 1.331 RESID 46 (Q): CB 30.496 30.496 29.827 0.669 RESID 46 (Q): H 8.683 8.683 8.567 0.116 RESID 47 (R): N 113.526 113.526 118.492 -4.966 RESID 47 (R): HA 3.530 3.530 4.064 -0.534 RESID 47 (R): C 174.130 174.130 175.275 -1.145 RESID 47 (R): CA 58.816 58.816 57.246 1.570 RESID 47 (R): CB 29.070 29.070 27.223 1.847 RESID 47 (R): H 9.677 9.677 8.610 1.067 RESID 48 (T): N 114.672 114.672 114.908 -0.236 RESID 48 (T): HA 4.938 4.938 4.732 0.206 RESID 48 (T): CA 59.987 59.987 59.759 0.228 RESID 48 (T): CB 71.947 71.947 71.016 0.931 RESID 48 (T): H 8.104 8.104 7.571 0.533 RESID 49 (P): HA 4.368 4.368 4.669 -0.301 RESID 49 (P): C 175.651 175.651 176.518 -0.867 RESID 49 (P): CA 64.181 64.181 62.780 1.401 RESID 49 (P): CB 32.697 32.697 32.227 0.470 RESID 50 (V): N 122.562 122.562 118.806 3.756 RESID 50 (V): HA 3.947 3.947 4.268 -0.321 RESID 50 (V): C 174.493 174.493 175.582 -1.089 RESID 50 (V): CA 63.811 63.811 60.854 2.957 RESID 50 (V): CB 32.168 32.168 34.668 -2.500 RESID 50 (V): H 8.123 8.123 8.150 -0.027 RESID 51 (T): N 113.549 113.549 119.366 -5.817 RESID 51 (T): HA 5.372 5.372 4.984 0.388 RESID 51 (T): C 174.841 174.841 172.683 2.158 RESID 51 (T): CA 59.196 59.196 60.540 -1.344 RESID 51 (T): CB 72.703 72.703 71.747 0.956 RESID 51 (T): H 7.057 7.057 8.220 -1.163 RESID 52 (V): N 107.374 107.374 120.604 -13.230 RESID 52 (V): HA 5.514 5.514 5.102 0.412 RESID 52 (V): C 175.697 175.697 174.068 1.629 RESID 52 (V): CA 58.472 58.472 59.432 -0.960 RESID 52 (V): CB 34.774 34.774 35.260 -0.486 RESID 52 (V): H 8.062 8.062 8.460 -0.398 RESID 53 (S): N 114.662 114.662 121.367 -6.705 RESID 53 (S): HA 4.690 4.690 5.030 -0.340 RESID 53 (S): CA 56.828 56.828 56.197 0.631 RESID 53 (S): CB 64.789 64.789 65.370 -0.581 RESID 53 (S): H 8.681 8.681 9.093 -0.412 RESID 54 (P): HA 4.776 4.776 4.570 0.206 RESID 54 (P): C 177.724 177.724 176.833 0.891 RESID 54 (P): CA 63.425 63.425 62.556 0.869 RESID 54 (P): CB 32.097 32.097 31.749 0.348 RESID 55 (L): N 128.655 128.655 125.461 3.194 RESID 55 (L): HA 4.527 4.527 4.329 0.198 RESID 55 (L): C 178.696 178.696 176.822 1.874 RESID 55 (L): CA 56.246 56.246 56.203 0.043 RESID 55 (L): CB 43.606 43.606 42.517 1.089 RESID 55 (L): H 8.675 8.675 8.596 0.079 RESID 56 (D): N 126.651 126.651 124.507 2.144 RESID 56 (D): HA 4.709 4.709 4.711 -0.002 RESID 56 (D): C 177.729 177.729 176.641 1.088 RESID 56 (D): CA 53.623 53.623 53.474 0.149 RESID 56 (D): CB 41.632 41.632 41.992 -0.360 RESID 56 (D): H 9.683 9.683 8.684 0.999 RESID 57 (G): N 109.299 109.299 108.648 0.651 RESID 57 (G): C 174.558 174.558 174.455 0.103 RESID 57 (G): CA 45.955 45.955 45.613 0.342 RESID 57 (G): H 8.157 8.157 8.281 -0.124 RESID 58 (S): N 116.740 116.740 114.284 2.456 RESID 58 (S): HA 4.288 4.288 4.419 -0.131 RESID 58 (S): C 177.252 177.252 175.888 1.364 RESID 58 (S): CA 58.737 58.737 57.212 1.525 RESID 58 (S): CB 64.576 64.576 64.507 0.069 RESID 58 (S): H 8.328 8.328 7.927 0.401 RESID 59 (S): N 119.768 119.768 118.750 1.018 RESID 59 (S): HA 4.046 4.046 4.060 -0.014 RESID 59 (S): C 176.671 176.671 175.621 1.050 RESID 59 (S): CA 61.691 61.691 60.864 0.827 RESID 59 (S): CB 63.154 63.154 63.032 0.121 RESID 59 (S): H 9.020 9.020 8.746 0.274 RESID 60 (E): N 119.133 119.133 119.434 -0.301 RESID 60 (E): HA 4.186 4.186 4.016 0.170 RESID 60 (E): C 177.435 177.435 177.631 -0.196 RESID 60 (E): CA 60.033 60.033 58.400 1.633 RESID 60 (E): CB 28.226 28.226 29.434 -1.208 RESID 60 (E): H 8.832 8.832 8.564 0.268 RESID 61 (Q): N 118.818 118.818 115.689 3.129 RESID 61 (Q): HA 5.177 5.177 5.113 0.064 RESID 61 (Q): C 173.254 173.254 175.200 -1.946 RESID 61 (Q): CA 54.373 54.373 54.789 -0.416 RESID 61 (Q): CB 27.922 27.922 30.550 -2.628 RESID 61 (Q): H 7.648 7.648 7.706 -0.058 RESID 62 (A): N 122.562 122.562 122.587 -0.025 RESID 62 (A): HA 5.064 5.064 4.564 0.500 RESID 62 (A): C 176.637 176.637 175.219 1.418 RESID 62 (A): CA 51.179 51.179 51.276 -0.097 RESID 62 (A): CB 20.595 20.595 21.014 -0.419 RESID 62 (A): H 7.315 7.315 7.062 0.253 RESID 63 (W): N 124.787 124.787 120.889 3.898 RESID 63 (W): HA 4.964 4.964 5.346 -0.382 RESID 63 (W): C 174.351 174.351 175.421 -1.070 RESID 63 (W): CA 55.902 55.902 55.981 -0.079 RESID 63 (W): CB 32.117 32.117 33.821 -1.704 RESID 63 (W): H 9.544 9.544 9.041 0.503 RESID 64 (I): N 122.482 122.482 119.166 3.316 RESID 64 (I): HA 4.694 4.694 4.972 -0.278 RESID 64 (I): C 177.078 177.078 174.211 2.867 RESID 64 (I): CA 61.031 61.031 60.582 0.449 RESID 64 (I): CB 40.369 40.369 41.498 -1.129 RESID 64 (I): H 10.235 10.235 9.420 0.815 RESID 65 (L): N 132.183 132.183 128.663 3.520 RESID 65 (L): HA 5.465 5.465 5.510 -0.045 RESID 65 (L): C 177.048 177.048 174.473 2.575 RESID 65 (L): CA 54.349 54.349 53.809 0.539 RESID 65 (L): CB 42.344 42.344 46.207 -3.863 RESID 65 (L): H 9.432 9.432 9.283 0.149 RESID 66 (R): N 120.807 120.807 125.720 -4.913 RESID 66 (R): HA 4.888 4.888 4.931 -0.043 RESID 66 (R): C 175.275 175.275 174.450 0.825 RESID 66 (R): CA 55.055 55.055 54.487 0.568 RESID 66 (R): CB 32.991 32.991 34.416 -1.425 RESID 66 (R): H 8.491 8.491 8.564 -0.073 RESID 67 (S): N 119.709 119.709 117.700 2.009 RESID 67 (S): HA 3.186 3.186 3.446 -0.260 RESID 67 (S): C 174.508 174.508 173.598 0.910 RESID 67 (S): CA 58.521 58.521 58.907 -0.386 RESID 67 (S): CB 62.590 62.590 63.255 -0.665 RESID 67 (S): H 8.557 8.557 8.676 -0.119 RESID 68 (Y): N 131.011 131.011 127.396 3.615 RESID 68 (Y): HA 4.448 4.448 4.637 -0.189 RESID 68 (Y): C 174.687 174.687 174.775 -0.088 RESID 68 (Y): CA 59.765 59.765 58.841 0.924 RESID 68 (Y): CB 38.988 38.988 40.892 -1.904 RESID 68 (Y): H 8.531 8.531 8.654 -0.123 RESID 69 (D): N 117.066 117.066 119.844 -2.778 RESID 69 (D): HA 4.625 4.625 4.811 -0.186 RESID 69 (D): C 176.455 176.455 176.533 -0.078 RESID 69 (D): CA 53.091 53.091 53.795 -0.704 RESID 69 (D): CB 42.147 42.147 42.859 -0.712 RESID 69 (D): H 7.122 7.122 7.549 -0.427 RESID 70 (S): N 122.869 122.869 119.257 3.612 RESID 70 (S): HA 4.270 4.270 4.069 0.201 RESID 70 (S): C 177.010 177.010 176.147 0.863 RESID 70 (S): CA 60.837 60.837 61.925 -1.088 RESID 70 (S): CB 62.722 62.722 63.118 -0.396 RESID 70 (S): H 8.757 8.757 8.780 -0.023 RESID 71 (N): N 119.873 119.873 119.664 0.209 RESID 71 (N): HA 4.571 4.571 4.605 -0.034 RESID 71 (N): C 176.226 176.226 176.032 0.194 RESID 71 (N): CA 55.714 55.714 55.326 0.388 RESID 71 (N): CB 38.641 38.641 38.429 0.211 RESID 71 (N): H 8.342 8.342 8.625 -0.283 RESID 72 (S): N 112.202 112.202 113.072 -0.870 RESID 72 (S): HA 4.567 4.567 4.696 -0.129 RESID 72 (S): C 173.789 173.789 173.145 0.644 RESID 72 (S): CA 57.816 57.816 57.543 0.273 RESID 72 (S): CB 63.935 63.935 64.624 -0.689 RESID 72 (S): H 7.560 7.560 7.626 -0.066 RESID 73 (N): N 117.437 117.437 118.580 -1.143 RESID 73 (N): HA 4.534 4.534 4.442 0.092 RESID 73 (N): C 173.647 173.647 174.539 -0.892 RESID 73 (N): CA 54.523 54.523 54.474 0.049 RESID 73 (N): CB 37.213 37.213 37.410 -0.197 RESID 73 (N): H 7.940 7.940 7.834 0.106 RESID 74 (T): N 104.227 104.227 109.609 -5.382 RESID 74 (T): HA 5.477 5.477 4.989 0.488 RESID 74 (T): C 176.824 176.824 173.966 2.858 RESID 74 (T): CA 59.768 59.768 61.663 -1.895 RESID 74 (T): CB 71.985 71.985 70.037 1.948 RESID 74 (T): H 7.737 7.737 7.750 -0.013 RESID 75 (W): N 124.636 124.636 123.416 1.220 RESID 75 (W): HA 5.207 5.207 5.409 -0.202 RESID 75 (W): C 175.876 175.876 176.098 -0.222 RESID 75 (W): CA 57.606 57.606 56.210 1.396 RESID 75 (W): CB 33.516 33.516 33.705 -0.189 RESID 75 (W): H 9.442 9.442 9.070 0.372 RESID 76 (T): N 110.544 110.544 115.449 -4.905 RESID 76 (T): HA 5.129 5.129 5.117 0.012 RESID 76 (T): C 174.506 174.506 174.640 -0.134 RESID 76 (T): CA 60.561 60.561 61.525 -0.964 RESID 76 (T): CB 71.688 71.688 69.836 1.852 RESID 76 (T): H 9.415 9.415 9.338 0.077 RESID 77 (I): N 121.567 121.567 125.268 -3.701 RESID 77 (I): HA 5.139 5.139 5.201 -0.062 RESID 77 (I): C 176.148 176.148 175.264 0.884 RESID 77 (I): CA 61.708 61.708 59.577 2.131 RESID 77 (I): CB 40.987 40.987 39.038 1.949 RESID 77 (I): H 9.255 9.255 8.089 1.166 RESID 78 (S): N 122.269 122.269 121.946 0.323 RESID 78 (S): HA 5.601 5.601 5.405 0.196 RESID 78 (S): CA 55.835 55.835 55.797 0.038 RESID 78 (S): CB 65.858 65.858 66.282 -0.424 RESID 78 (S): H 9.226 9.226 8.711 0.515 RESID 79 (P): HA 3.864 3.864 4.176 -0.312 RESID 79 (P): C 178.175 178.175 177.327 0.848 RESID 79 (P): CA 62.884 62.884 62.173 0.711 RESID 79 (P): CB 30.272 30.272 31.732 -1.460 RESID 80 (V): N 121.906 121.906 121.784 0.122 RESID 80 (V): HA 3.581 3.581 3.734 -0.153 RESID 80 (V): C 177.751 177.751 177.277 0.474 RESID 80 (V): CA 66.067 66.067 65.122 0.945 RESID 80 (V): CB 31.485 31.485 31.447 0.038 RESID 80 (V): H 7.328 7.328 8.293 -0.965 RESID 81 (G): N 104.643 104.643 106.246 -1.603 RESID 81 (G): C 174.979 174.979 174.392 0.587 RESID 81 (G): CA 45.088 45.088 45.609 -0.521 RESID 81 (G): H 8.949 8.949 8.114 0.835 RESID 82 (S): N 111.865 111.865 114.847 -2.982 RESID 82 (S): HA 4.646 4.646 4.849 -0.203 RESID 82 (S): CA 55.441 55.441 56.099 -0.658 RESID 82 (S): CB 62.277 62.277 63.608 -1.331 RESID 82 (S): H 6.968 6.968 7.187 -0.219 RESID 83 (P): HA 4.347 4.347 4.603 -0.256 RESID 83 (P): C 176.660 176.660 176.997 -0.337 RESID 83 (P): CA 65.203 65.203 64.515 0.688 RESID 83 (P): CB 32.819 32.819 32.101 0.718 RESID 84 (N): N 116.542 116.542 113.620 2.922 RESID 84 (N): HA 5.001 5.001 4.522 0.479 RESID 84 (N): C 175.825 175.825 175.038 0.787 RESID 84 (N): CA 52.891 52.891 53.951 -1.060 RESID 84 (N): CB 38.744 38.744 38.049 0.695 RESID 84 (N): H 8.502 8.502 8.375 0.127 RESID 85 (S): N 114.633 114.633 113.573 1.060 RESID 85 (S): HA 4.624 4.624 5.089 -0.465 RESID 85 (S): C 172.963 172.963 172.888 0.075 RESID 85 (S): CA 59.210 59.210 57.623 1.587 RESID 85 (S): CB 64.697 64.697 66.913 -2.216 RESID 85 (S): H 7.980 7.980 7.698 0.282 RESID 86 (Q): N 119.016 119.016 118.284 0.732 RESID 86 (Q): HA 5.446 5.446 5.273 0.173 RESID 86 (Q): CA 54.452 54.452 54.519 -0.067 RESID 86 (Q): CB 34.398 34.398 34.415 -0.017 RESID 86 (Q): H 9.399 9.399 9.205 0.194 RESID 87 (I): N 119.691 119.691 119.432 0.259 RESID 87 (I): HA 4.575 4.575 5.123 -0.548 RESID 87 (I): C 176.505 176.505 176.140 0.365 RESID 87 (I): CA 63.494 63.494 58.947 4.547 RESID 87 (I): CB 38.197 38.197 38.412 -0.215 RESID 87 (I): H 8.970 8.970 8.285 0.685 RESID 88 (G): N 118.378 118.378 114.955 3.423 RESID 88 (G): C 171.397 171.397 171.688 -0.291 RESID 88 (G): CA 43.604 43.604 45.103 -1.499 RESID 88 (G): H 9.752 9.752 9.114 0.638 RESID 89 (W): N 122.749 122.749 122.242 0.507 RESID 89 (W): HA 4.598 4.598 5.477 -0.879 RESID 89 (W): C 175.924 175.924 174.929 0.995 RESID 89 (W): CA 56.283 56.283 55.666 0.618 RESID 89 (W): CB 30.086 30.086 32.285 -2.199 RESID 89 (W): H 8.215 8.215 8.267 -0.052 RESID 90 (G): N 116.305 116.305 111.566 4.739 RESID 90 (G): C 173.725 173.725 172.488 1.237 RESID 90 (G): CA 45.055 45.055 44.582 0.473 RESID 90 (G): H 8.922 8.922 8.293 0.629 RESID 91 (A): N 123.795 123.795 122.104 1.691 RESID 91 (A): HA 4.243 4.243 4.155 0.088 RESID 91 (A): C 178.510 178.510 178.956 -0.446 RESID 91 (A): CA 53.490 53.490 53.453 0.037 RESID 91 (A): CB 18.409 18.409 18.797 -0.388 RESID 91 (A): H 8.367 8.367 8.188 0.179 RESID 92 (G): N 108.871 108.871 112.823 -3.952 RESID 92 (G): C 174.528 174.528 174.819 -0.291 RESID 92 (G): CA 45.258 45.258 44.730 0.528 RESID 92 (G): H 8.776 8.776 8.618 0.158 RESID 93 (N): N 114.921 114.921 117.174 -2.253 RESID 93 (N): HA 4.449 4.449 4.778 -0.329 RESID 93 (N): C 172.774 172.774 174.065 -1.291 RESID 93 (N): CA 54.973 54.973 54.390 0.583 RESID 93 (N): CB 36.329 36.329 36.966 -0.637 RESID 93 (N): H 8.647 8.647 8.280 0.367 RESID 94 (V): N 112.437 112.437 112.733 -0.296 RESID 94 (V): HA 5.065 5.065 4.638 0.427 RESID 94 (V): CA 56.915 56.915 58.335 -1.420 RESID 94 (V): CB 34.155 34.155 34.332 -0.177 RESID 94 (V): H 6.989 6.989 7.447 -0.458 RESID 95 (P): HA 4.928 4.928 5.009 -0.081 RESID 95 (P): C 176.041 176.041 176.083 -0.042 RESID 95 (P): CA 61.201 61.201 62.421 -1.220 RESID 95 (P): CB 30.725 30.725 31.506 -0.781 RESID 96 (V): N 113.564 113.564 117.164 -3.600 RESID 96 (V): HA 4.735 4.735 4.895 -0.160 RESID 96 (V): C 173.656 173.656 174.936 -1.280 RESID 96 (V): CA 58.853 58.853 59.429 -0.576 RESID 96 (V): CB 37.153 37.153 35.676 1.477 RESID 96 (V): H 8.199 8.199 8.808 -0.609 RESID 97 (V): N 122.328 122.328 122.475 -0.147 RESID 97 (V): HA 4.631 4.631 4.780 -0.149 RESID 97 (V): C 174.776 174.776 175.760 -0.984 RESID 97 (V): CA 63.657 63.657 62.834 0.823 RESID 97 (V): CB 31.128 31.128 32.106 -0.978 RESID 97 (V): H 8.957 8.957 8.389 0.568 RESID 98 (L): N 130.258 130.258 125.696 4.562 RESID 98 (L): HA 5.050 5.050 4.887 0.163 RESID 98 (L): CA 52.823 52.823 51.609 1.214 RESID 98 (L): CB 46.118 46.118 44.348 1.770 RESID 98 (L): H 9.245 9.245 9.017 0.228 RESID 99 (P): HA 4.779 4.779 4.786 -0.007 RESID 99 (P): CA 61.489 61.489 61.952 -0.463 RESID 99 (P): CB 30.454 30.454 31.033 -0.579 RESID 100 (P): HA 3.985 3.985 4.746 -0.761 RESID 100 (P): C 177.309 177.309 175.965 1.344 RESID 100 (P): CA 63.824 63.824 63.201 0.623 RESID 100 (P): CB 32.105 32.105 30.034 2.071 RESID 101 (N): N 119.284 119.284 119.712 -0.428 RESID 101 (N): HA 4.542 4.542 4.521 0.021 RESID 101 (N): C 171.920 171.920 174.710 -2.790 RESID 101 (N): CA 53.200 53.200 52.801 0.399 RESID 101 (N): CB 37.625 37.625 38.572 -0.947 RESID 101 (N): H 7.273 7.273 8.014 -0.741 RESID 102 (N): N 115.674 115.674 114.311 1.363 RESID 102 (N): HA 3.918 3.918 4.396 -0.478 RESID 102 (N): C 173.264 173.264 173.868 -0.604 RESID 102 (N): CA 54.039 54.039 54.091 -0.052 RESID 102 (N): CB 36.982 36.982 35.726 1.256 RESID 102 (N): H 8.197 8.197 8.271 -0.074 RESID 103 (Y): N 118.775 118.775 117.569 1.206 RESID 103 (Y): HA 4.485 4.485 4.244 0.241 RESID 103 (Y): C 175.248 175.248 175.331 -0.083 RESID 103 (Y): CA 57.490 57.490 59.896 -2.406 RESID 103 (Y): CB 37.532 37.532 38.983 -1.451 RESID 103 (Y): H 7.745 7.745 8.136 -0.391 RESID 104 (V): N 116.205 116.205 114.935 1.270 RESID 104 (V): HA 4.977 4.977 4.963 0.014 RESID 104 (V): C 174.361 174.361 173.867 0.494 RESID 104 (V): CA 58.251 58.251 60.133 -1.882 RESID 104 (V): CB 35.543 35.543 35.532 0.011 RESID 104 (V): H 7.498 7.498 8.054 -0.556 RESID 105 (W): N 119.557 119.557 120.861 -1.304 RESID 105 (W): HA 4.875 4.875 5.065 -0.190 RESID 105 (W): C 175.526 175.526 176.193 -0.667 RESID 105 (W): CA 54.884 54.884 55.335 -0.451 RESID 105 (W): CB 32.539 32.539 32.535 0.004 RESID 105 (W): H 8.926 8.926 9.066 -0.140 RESID 106 (T): N 120.480 120.480 119.853 0.627 RESID 106 (T): HA 4.966 4.966 4.886 0.080 RESID 106 (T): C 174.177 174.177 174.178 -0.001 RESID 106 (T): CA 62.091 62.091 63.841 -1.750 RESID 106 (T): CB 69.649 69.649 68.874 0.776 RESID 106 (T): H 9.525 9.525 9.259 0.266 RESID 107 (L): N 127.146 127.146 129.480 -2.334 RESID 107 (L): HA 4.827 4.827 5.158 -0.331 RESID 107 (L): CA 53.709 53.709 53.586 0.124 RESID 107 (L): CB 41.523 41.523 43.854 -2.331 RESID 107 (L): H 7.591 7.591 8.704 -1.113 RESID 108 (T): N 119.928 119.928 120.562 -0.634 RESID 108 (T): HA 4.411 4.411 4.656 -0.245 RESID 108 (T): C 173.319 173.319 173.048 0.271 RESID 108 (T): CA 62.243 62.243 61.687 0.556 RESID 108 (T): CB 70.138 70.138 70.960 -0.822 RESID 108 (T): H 8.141 8.141 8.923 -0.782 RESID 109 (L): N 130.557 130.557 130.500 0.057 RESID 109 (L): HA 3.545 3.545 4.035 -0.490 RESID 109 (L): C 175.217 175.217 176.369 -1.152 RESID 109 (L): CA 55.286 55.286 55.278 0.008 RESID 109 (L): CB 40.606 40.606 42.988 -2.382 RESID 109 (L): H 8.924 8.924 8.729 0.195 RESID 110 (T): N 120.160 120.160 116.461 3.699 RESID 110 (T): HA 4.911 4.911 4.763 0.148 RESID 110 (T): CA 60.141 60.141 60.415 -0.274 RESID 110 (T): CB 72.785 72.785 71.274 1.511 RESID 110 (T): H 7.677 7.677 8.701 -1.024 RESID 111 (S): HA 4.204 4.204 4.015 0.189 RESID 111 (S): C 174.755 174.755 175.057 -0.302 RESID 111 (S): CA 60.710 60.710 60.032 0.678 RESID 111 (S): CB 62.660 62.660 62.979 -0.319 RESID 112 (G): N 107.313 107.313 107.486 -0.173 RESID 112 (G): C 173.023 173.023 172.934 0.089 RESID 112 (G): CA 44.150 44.150 44.942 -0.792 RESID 112 (G): H 8.249 8.249 7.519 0.730 RESID 113 (G): N 105.618 105.618 107.797 -2.179 RESID 113 (G): C 175.844 175.844 171.812 4.032 RESID 113 (G): CA 42.759 42.759 46.009 -3.250 RESID 113 (G): H 7.444 7.444 7.507 -0.063 RESID 114 (Y): N 121.548 121.548 118.117 3.431 RESID 114 (Y): HA 4.852 4.852 5.480 -0.628 RESID 114 (Y): C 175.605 175.605 174.245 1.360 RESID 114 (Y): CA 61.263 61.263 56.526 4.737 RESID 114 (Y): CB 38.933 38.933 43.493 -4.560 RESID 114 (Y): H 9.677 9.677 9.002 0.675 RESID 115 (N): N 123.274 123.274 117.465 5.809 RESID 115 (N): HA 5.098 5.098 5.236 -0.138 RESID 115 (N): C 174.355 174.355 173.008 1.347 RESID 115 (N): CA 51.046 51.046 52.513 -1.467 RESID 115 (N): CB 40.349 40.349 42.663 -2.314 RESID 115 (N): H 9.350 9.350 8.974 0.376 RESID 116 (I): N 130.611 130.611 122.231 8.380 RESID 116 (I): HA 4.239 4.239 4.741 -0.502 RESID 116 (I): C 173.998 173.998 173.897 0.101 RESID 116 (I): CA 62.199 62.199 60.180 2.019 RESID 116 (I): CB 37.100 37.100 39.684 -2.583 RESID 116 (I): H 9.473 9.473 8.613 0.860 RESID 117 (Q): N 121.633 121.633 124.794 -3.161 RESID 117 (Q): HA 5.935 5.935 5.021 0.914 RESID 117 (Q): C 177.902 177.902 175.732 2.170 RESID 117 (Q): CA 53.320 53.320 53.858 -0.538 RESID 117 (Q): CB 37.457 37.457 33.459 3.998 RESID 117 (Q): H 8.781 8.781 8.893 -0.112 RESID 118 (D): N 116.836 116.836 120.568 -3.732 RESID 118 (D): HA 4.783 4.783 4.065 0.718 RESID 118 (D): C 178.084 178.084 177.055 1.029 RESID 118 (D): CA 54.770 54.770 56.200 -1.430 RESID 118 (D): CB 40.368 40.368 41.223 -0.855 RESID 118 (D): H 9.330 9.330 9.075 0.255 RESID 119 (G): N 111.037 111.037 107.697 3.340 RESID 119 (G): C 174.196 174.196 174.987 -0.791 RESID 119 (G): CA 46.976 46.976 44.956 2.020 RESID 119 (G): H 8.986 8.986 8.452 0.534 RESID 120 (K): N 114.809 114.809 121.011 -6.202 RESID 120 (K): HA 4.349 4.349 4.561 -0.212 RESID 120 (K): C 175.174 175.174 176.706 -1.532 RESID 120 (K): CA 55.933 55.933 54.498 1.435 RESID 120 (K): CB 32.476 32.476 32.741 -0.265 RESID 120 (K): H 7.045 7.045 8.547 -1.502 RESID 121 (R): N 116.291 116.291 114.550 1.741 RESID 121 (R): HA 3.586 3.586 4.013 -0.427 RESID 121 (R): C 175.097 175.097 176.984 -1.887 RESID 121 (R): CA 58.069 58.069 57.425 0.644 RESID 121 (R): CB 26.623 26.623 26.578 0.045 RESID 121 (R): H 7.683 7.683 8.282 -0.599 RESID 122 (T): N 113.730 113.730 109.362 4.368 RESID 122 (T): HA 4.540 4.540 4.265 0.275 RESID 122 (T): C 175.302 175.302 174.609 0.693 RESID 122 (T): CA 62.871 62.871 63.927 -1.056 RESID 122 (T): CB 71.552 71.552 69.911 1.641 RESID 122 (T): H 11.059 11.059 8.060 2.999 RESID 123 (V): N 118.350 118.350 113.846 4.504 RESID 123 (V): HA 4.810 4.810 4.833 -0.023 RESID 123 (V): C 174.730 174.730 173.439 1.291 RESID 123 (V): CA 60.311 60.311 59.865 0.446 RESID 123 (V): CB 37.082 37.082 35.161 1.921 RESID 123 (V): H 8.181 8.181 7.235 0.946 RESID 124 (S): N 113.053 113.053 114.016 -0.963 RESID 124 (S): HA 5.820 5.820 5.189 0.631 RESID 124 (S): C 175.521 175.521 173.654 1.867 RESID 124 (S): CA 58.087 58.087 56.998 1.089 RESID 124 (S): CB 67.405 67.405 65.833 1.572 RESID 124 (S): H 9.138 9.138 8.694 0.444 RESID 125 (W): N 124.900 124.900 124.239 0.661 RESID 125 (W): HA 5.610 5.610 4.941 0.669 RESID 125 (W): C 178.114 178.114 177.441 0.673 RESID 125 (W): CA 55.474 55.474 56.289 -0.816 RESID 125 (W): CB 30.023 30.023 29.055 0.968 RESID 125 (W): H 8.843 8.843 7.968 0.875 RESID 126 (S): N 119.243 119.243 113.734 5.509 RESID 126 (S): HA 5.443 5.443 5.360 0.083 RESID 126 (S): C 171.668 171.668 172.907 -1.239 RESID 126 (S): CA 58.696 58.696 57.035 1.661 RESID 126 (S): CB 66.176 66.176 66.399 -0.223 RESID 126 (S): H 9.835 9.835 9.218 0.617 RESID 127 (L): N 113.708 113.708 117.971 -4.263 RESID 127 (L): HA 5.155 5.155 4.720 0.435 RESID 127 (L): C 176.563 176.563 176.810 -0.247 RESID 127 (L): CA 52.645 52.645 53.258 -0.613 RESID 127 (L): CB 43.696 43.696 45.681 -1.985 RESID 127 (L): H 6.559 6.559 7.916 -1.357 RESID 128 (N): N 121.739 121.739 119.278 2.461 RESID 128 (N): HA 4.689 4.689 4.931 -0.242 RESID 128 (N): C 175.452 175.452 175.401 0.051 RESID 128 (N): CA 56.007 56.007 54.991 1.016 RESID 128 (N): CB 39.291 39.291 40.200 -0.909 RESID 128 (N): H 8.662 8.662 9.320 -0.658 RESID 129 (N): N 119.586 119.586 116.330 3.256 RESID 129 (N): HA 4.997 4.997 4.948 0.049 RESID 129 (N): C 175.900 175.900 174.787 1.113 RESID 129 (N): CA 54.233 54.233 53.438 0.795 RESID 129 (N): CB 41.256 41.256 41.080 0.176 RESID 129 (N): H 10.962 10.962 8.799 2.163 RESID 130 (A): N 128.292 128.292 122.182 6.110 RESID 130 (A): HA 3.570 3.570 4.003 -0.433 RESID 130 (A): C 172.620 172.620 176.355 -3.735 RESID 130 (A): CA 52.639 52.639 53.355 -0.716 RESID 130 (A): CB 16.100 16.100 17.269 -1.169 RESID 130 (A): H 10.629 10.629 8.548 2.081 RESID 131 (T): N 105.584 105.584 110.573 -4.989 RESID 131 (T): HA 4.462 4.462 4.410 0.052 RESID 131 (T): C 173.552 173.552 174.533 -0.981 RESID 131 (T): CA 58.338 58.338 60.844 -2.506 RESID 131 (T): CB 71.569 71.569 70.006 1.563 RESID 131 (T): H 7.092 7.092 7.778 -0.686 RESID 132 (A): N 121.773 121.773 122.598 -0.825 RESID 132 (A): HA 3.749 3.749 4.052 -0.303 RESID 132 (A): C 178.819 178.819 178.501 0.318 RESID 132 (A): CA 54.284 54.284 52.965 1.319 RESID 132 (A): CB 18.227 18.227 18.639 -0.412 RESID 132 (A): H 8.952 8.952 8.350 0.602 RESID 133 (G): N 113.965 113.965 111.903 2.062 RESID 133 (G): C 173.453 173.453 174.154 -0.701 RESID 133 (G): CA 45.166 45.166 44.904 0.262 RESID 133 (G): H 9.016 9.016 8.695 0.321 RESID 134 (E): N 123.460 123.460 121.188 2.272 RESID 134 (E): HA 3.958 3.958 4.332 -0.374 RESID 134 (E): C 176.120 176.120 176.059 0.061 RESID 134 (E): CA 57.399 57.399 55.906 1.493 RESID 134 (E): CB 31.385 31.385 30.938 0.447 RESID 134 (E): H 7.598 7.598 7.606 -0.008 RESID 135 (E): N 122.633 122.633 125.707 -3.074 RESID 135 (E): HA 4.311 4.311 4.237 0.074 RESID 135 (E): C 176.014 176.014 176.583 -0.569 RESID 135 (E): CA 56.182 56.182 56.589 -0.407 RESID 135 (E): CB 29.453 29.453 30.234 -0.781 RESID 135 (E): H 8.258 8.258 8.640 -0.382 RESID 136 (V): N 123.635 123.635 125.362 -1.727 RESID 136 (V): HA 3.692 3.692 3.858 -0.166 RESID 136 (V): C 173.932 173.932 175.558 -1.626 RESID 136 (V): CA 63.832 63.832 63.563 0.269 RESID 136 (V): CB 31.864 31.864 31.695 0.169 RESID 136 (V): H 7.267 7.267 7.712 -0.445 RESID 137 (S): N 118.950 118.950 118.030 0.920 RESID 137 (S): HA 4.887 4.887 4.875 0.011 RESID 137 (S): C 173.780 173.780 172.932 0.848 RESID 137 (S): CA 57.895 57.895 56.197 1.698 RESID 137 (S): CB 65.027 65.027 65.630 -0.604 RESID 137 (S): H 8.454 8.454 8.521 -0.067 RESID 138 (I): N 123.511 123.511 121.033 2.478 RESID 138 (I): HA 4.248 4.248 4.998 -0.750 RESID 138 (I): C 176.142 176.142 175.364 0.778 RESID 138 (I): CA 60.850 60.850 59.525 1.325 RESID 138 (I): CB 38.595 38.595 41.596 -3.001 RESID 138 (I): H 7.915 7.915 8.219 -0.304 RESID 139 (G): N 115.638 115.638 111.294 4.344 RESID 139 (G): C 171.947 171.947 172.242 -0.295 RESID 139 (G): CA 47.086 47.086 45.234 1.852 RESID 139 (G): H 8.490 8.490 8.143 0.347 RESID 140 (A): N 128.563 128.563 122.750 5.813 RESID 140 (A): HA 4.396 4.396 4.401 -0.005 RESID 140 (A): C 177.956 177.956 176.996 0.960 RESID 140 (A): CA 52.646 52.646 52.083 0.563 RESID 140 (A): CB 19.204 19.204 19.549 -0.345 RESID 140 (A): H 8.531 8.531 8.262 0.269 RESID 141 (D): N 120.886 120.886 119.100 1.786 RESID 141 (D): HA 4.598 4.598 4.435 0.163 RESID 141 (D): C 175.411 175.411 174.683 0.728 RESID 141 (D): CA 53.916 53.916 54.784 -0.868 RESID 141 (D): CB 40.692 40.692 41.061 -0.369 RESID 141 (D): H 8.507 8.507 8.378 0.129 RESID 142 (A): N 125.604 125.604 124.065 1.539 RESID 142 (A): HA 4.517 4.517 4.561 -0.044 RESID 142 (A): C 177.671 177.671 178.436 -0.765 RESID 142 (A): CA 51.993 51.993 51.100 0.893 RESID 142 (A): CB 21.535 21.535 22.006 -0.471 RESID 142 (A): H 7.894 7.894 8.295 -0.401 RESID 143 (T): N 118.085 118.085 118.259 -0.174 RESID 143 (T): HA 3.744 3.744 4.100 -0.356 RESID 143 (T): C 175.464 175.464 174.996 0.468 RESID 143 (T): CA 64.548 64.548 65.068 -0.520 RESID 143 (T): CB 69.305 69.305 68.920 0.385 RESID 143 (T): H 8.268 8.268 8.913 -0.645 RESID 144 (F): N 118.635 118.635 115.977 2.658 RESID 144 (F): HA 4.346 4.346 4.618 -0.272 RESID 144 (F): C 176.209 176.209 175.346 0.863 RESID 144 (F): CA 61.462 61.462 57.914 3.548 RESID 144 (F): CB 39.604 39.604 38.927 0.677 RESID 144 (F): H 8.719 8.719 8.052 0.667 RESID 145 (S): N 113.446 113.446 115.531 -2.085 RESID 145 (S): HA 4.866 4.866 4.219 0.647 RESID 145 (S): C 176.605 176.605 176.014 0.591 RESID 145 (S): CA 59.432 59.432 57.208 2.224 RESID 145 (S): CB 62.167 62.167 62.583 -0.416 RESID 145 (S): H 8.657 8.657 7.420 1.237 RESID 146 (G): N 109.277 109.277 111.773 -2.496 RESID 146 (G): C 174.293 174.293 173.244 1.049 RESID 146 (G): CA 44.940 44.940 44.841 0.099 RESID 146 (G): H 7.467 7.467 7.725 -0.258 RESID 147 (R): N 122.863 122.863 116.365 6.498 RESID 147 (R): HA 5.441 5.441 4.996 0.445 RESID 147 (R): C 173.849 173.849 174.115 -0.266 RESID 147 (R): CA 52.227 52.227 54.440 -2.213 RESID 147 (R): CB 32.597 32.597 32.544 0.053 RESID 147 (R): H 7.556 7.556 7.267 0.289 RESID 148 (W): N 118.465 118.465 121.003 -2.538 RESID 148 (W): HA 4.846 4.846 5.324 -0.478 RESID 148 (W): C 174.353 174.353 174.153 0.200 RESID 148 (W): CA 55.662 55.662 56.932 -1.270 RESID 148 (W): CB 31.999 31.999 33.538 -1.539 RESID 148 (W): H 8.709 8.709 9.232 -0.523 RESID 149 (V): N 125.852 125.852 117.910 7.942 RESID 149 (V): HA 4.143 4.143 4.516 -0.373 RESID 149 (V): C 173.613 173.613 173.299 0.314 RESID 149 (V): CA 61.740 61.740 59.879 1.861 RESID 149 (V): CB 32.383 32.383 35.272 -2.889 RESID 149 (V): H 9.700 9.700 8.852 0.848 RESID 150 (I): N 125.140 125.140 127.435 -2.295 RESID 150 (I): HA 4.862 4.862 5.104 -0.242 RESID 150 (I): C 175.661 175.661 174.277 1.384 RESID 150 (I): CA 60.821 60.821 59.480 1.341 RESID 150 (I): CB 38.820 38.820 39.459 -0.639 RESID 150 (I): H 7.747 7.747 7.738 0.009 RESID 151 (E): N 126.762 126.762 126.947 -0.185 RESID 151 (E): HA 4.880 4.880 4.863 0.017 RESID 151 (E): C 174.424 174.424 174.806 -0.382 RESID 151 (E): CA 54.796 54.796 53.981 0.815 RESID 151 (E): CB 34.251 34.251 33.813 0.438 RESID 151 (E): H 8.892 8.892 8.738 0.154 RESID 152 (K): N 126.299 126.299 122.454 3.845 RESID 152 (K): HA 3.861 3.861 3.763 0.098 RESID 152 (K): C 176.282 176.282 176.623 -0.341 RESID 152 (K): CA 57.505 57.505 56.892 0.613 RESID 152 (K): CB 33.336 33.336 32.553 0.783 RESID 152 (K): H 8.640 8.640 8.293 0.347 N HA C CA CB H RESID 8 (H): ----- -0.159 ----- -0.262 -0.584 ----- RESID 9 (H): ----- -0.271 ----- 0.161 -1.229 ----- RESID 10 (H): 4.642 -0.116 -0.630 0.048 -0.592 -0.151 RESID 11 (S): 0.528 0.286 -0.612 -1.351 0.720 -0.079 RESID 12 (G): 3.715 ----- 1.175 0.467 ----- -0.123 RESID 13 (D): 0.661 -0.118 0.971 1.120 -1.942 0.645 RESID 14 (S): 1.429 0.349 ----- -1.124 1.035 0.015 RESID 15 (P): ----- 0.021 0.240 0.444 -0.115 ----- RESID 16 (A): 1.402 -0.095 1.164 0.019 0.050 -0.155 RESID 17 (V): 1.571 -0.190 0.527 0.090 -0.833 0.535 RESID 18 (T): 0.376 -0.164 -0.456 0.108 0.949 -0.004 RESID 19 (L): 5.360 0.311 0.328 -0.130 2.004 -0.172 RESID 20 (S): 0.588 0.055 1.401 -1.032 0.804 -0.642 RESID 21 (A): 1.938 -0.291 0.894 1.623 -0.535 0.497 RESID 22 (G): -0.605 ----- -1.382 0.286 ----- -0.498 RESID 23 (N): 0.495 0.263 0.603 -0.847 -0.473 -0.335 RESID 24 (Y): -0.986 0.102 1.207 0.848 0.160 0.966 RESID 25 (I): 2.503 0.041 1.019 0.872 -0.631 -0.063 RESID 26 (I): 1.284 -0.269 -0.223 0.455 1.073 0.624 RESID 27 (Y): -2.679 0.708 0.319 -0.090 0.929 0.306 RESID 28 (N): 1.695 -0.102 -1.451 1.131 1.540 -0.116 RESID 29 (R): -2.563 -0.197 -3.286 2.346 0.152 -0.239 RESID 30 (V): -2.350 -0.019 0.619 -0.082 -1.561 1.109 RESID 31 (L): -3.336 0.201 1.885 -0.774 2.490 0.540 RESID 32 (S): 0.622 0.718 ----- 0.252 -1.070 0.694 RESID 33 (P): ----- -0.471 -2.527 0.320 0.463 ----- RESID 34 (R): -7.163 0.183 0.092 -1.197 0.394 -0.608 RESID 35 (G): 3.914 ----- -0.572 2.218 ----- 0.901 RESID 36 (E): -3.172 -0.383 1.799 1.510 -2.406 -0.271 RESID 37 (K): 0.991 0.305 0.520 -0.930 1.217 -0.071 RESID 38 (L): -0.948 -0.696 -0.809 -0.035 -0.772 1.458 RESID 39 (A): 0.066 0.094 2.583 -0.176 0.710 0.241 RESID 40 (L): 3.602 -0.241 1.705 0.963 0.226 1.005 RESID 41 (T): 2.035 -0.231 -0.899 1.850 1.471 0.740 RESID 42 (Y): 1.050 0.425 ----- -3.986 0.351 0.334 RESID 43 (P): ----- 0.074 ----- 0.370 -0.236 ----- RESID 44 (G): 6.656 ----- -1.489 0.500 ----- 0.647 RESID 45 (R): -2.369 0.068 1.657 0.177 1.479 -0.886 RESID 46 (Q): 0.908 -0.016 0.648 1.331 0.669 0.116 RESID 47 (R): -4.966 -0.534 -1.145 1.570 1.847 1.067 RESID 48 (T): -0.236 0.206 ----- 0.228 0.931 0.533 RESID 49 (P): ----- -0.301 -0.867 1.401 0.470 ----- RESID 50 (V): 3.756 -0.321 -1.089 2.957 -2.500 -0.027 RESID 51 (T): -5.817 0.388 2.158 -1.344 0.956 -1.163 RESID 52 (V): -13.230 0.412 1.629 -0.960 -0.486 -0.398 RESID 53 (S): -6.705 -0.340 ----- 0.631 -0.581 -0.412 RESID 54 (P): ----- 0.206 0.891 0.869 0.348 ----- RESID 55 (L): 3.194 0.198 1.874 0.043 1.089 0.079 RESID 56 (D): 2.144 -0.002 1.088 0.149 -0.360 0.999 RESID 57 (G): 0.651 ----- 0.103 0.342 ----- -0.124 RESID 58 (S): 2.456 -0.131 1.364 1.525 0.069 0.401 RESID 59 (S): 1.018 -0.014 1.050 0.827 0.121 0.274 RESID 60 (E): -0.301 0.170 -0.196 1.633 -1.208 0.268 RESID 61 (Q): 3.129 0.064 -1.946 -0.416 -2.628 -0.058 RESID 62 (A): -0.025 0.500 1.418 -0.097 -0.419 0.253 RESID 63 (W): 3.898 -0.382 -1.070 -0.079 -1.704 0.503 RESID 64 (I): 3.316 -0.278 2.867 0.449 -1.129 0.815 RESID 65 (L): 3.520 -0.045 2.575 0.539 -3.863 0.149 RESID 66 (R): -4.913 -0.043 0.825 0.568 -1.425 -0.073 RESID 67 (S): 2.009 -0.260 0.910 -0.386 -0.665 -0.119 RESID 68 (Y): 3.615 -0.189 -0.088 0.924 -1.904 -0.123 RESID 69 (D): -2.778 -0.186 -0.078 -0.704 -0.712 -0.427 RESID 70 (S): 3.612 0.201 0.863 -1.088 -0.396 -0.023 RESID 71 (N): 0.209 -0.034 0.194 0.388 0.211 -0.283 RESID 72 (S): -0.870 -0.129 0.644 0.273 -0.689 -0.066 RESID 73 (N): -1.143 0.092 -0.892 0.049 -0.197 0.106 RESID 74 (T): -5.382 0.488 2.858 -1.895 1.948 -0.013 RESID 75 (W): 1.220 -0.202 -0.222 1.396 -0.189 0.372 RESID 76 (T): -4.905 0.012 -0.134 -0.964 1.852 0.077 RESID 77 (I): -3.701 -0.062 0.884 2.131 1.949 1.166 RESID 78 (S): 0.323 0.196 ----- 0.038 -0.424 0.515 RESID 79 (P): ----- -0.312 0.848 0.711 -1.460 ----- RESID 80 (V): 0.122 -0.153 0.474 0.945 0.038 -0.965 RESID 81 (G): -1.603 ----- 0.587 -0.521 ----- 0.835 RESID 82 (S): -2.982 -0.203 ----- -0.658 -1.331 -0.219 RESID 83 (P): ----- -0.256 -0.337 0.688 0.718 ----- RESID 84 (N): 2.922 0.479 0.787 -1.060 0.695 0.127 RESID 85 (S): 1.060 -0.465 0.075 1.587 -2.216 0.282 RESID 86 (Q): 0.732 0.173 ----- -0.067 -0.017 0.194 RESID 87 (I): 0.259 -0.548 0.365 4.547 -0.215 0.685 RESID 88 (G): 3.423 ----- -0.291 -1.499 ----- 0.638 RESID 89 (W): 0.507 -0.879 0.995 0.618 -2.199 -0.052 RESID 90 (G): 4.739 ----- 1.237 0.473 ----- 0.629 RESID 91 (A): 1.691 0.088 -0.446 0.037 -0.388 0.179 RESID 92 (G): -3.952 ----- -0.291 0.528 ----- 0.158 RESID 93 (N): -2.253 -0.329 -1.291 0.583 -0.637 0.367 RESID 94 (V): -0.296 0.427 ----- -1.420 -0.177 -0.458 RESID 95 (P): ----- -0.081 -0.042 -1.220 -0.781 ----- RESID 96 (V): -3.600 -0.160 -1.280 -0.576 1.477 -0.609 RESID 97 (V): -0.147 -0.149 -0.984 0.823 -0.978 0.568 RESID 98 (L): 4.562 0.163 ----- 1.214 1.770 0.228 RESID 99 (P): ----- -0.007 ----- -0.463 -0.579 ----- RESID 100 (P): ----- -0.761 1.344 0.623 2.071 ----- RESID 101 (N): -0.428 0.021 -2.790 0.399 -0.947 -0.741 RESID 102 (N): 1.363 -0.478 -0.604 -0.052 1.256 -0.074 RESID 103 (Y): 1.206 0.241 -0.083 -2.406 -1.451 -0.391 RESID 104 (V): 1.270 0.014 0.494 -1.882 0.011 -0.556 RESID 105 (W): -1.304 -0.190 -0.667 -0.451 0.004 -0.140 RESID 106 (T): 0.627 0.080 -0.001 -1.750 0.776 0.266 RESID 107 (L): -2.334 -0.331 ----- 0.124 -2.331 -1.113 RESID 108 (T): -0.634 -0.245 0.271 0.556 -0.822 -0.782 RESID 109 (L): 0.057 -0.490 -1.152 0.008 -2.382 0.195 RESID 110 (T): 3.699 0.148 ----- -0.274 1.511 -1.024 RESID 111 (S): ----- 0.189 -0.302 0.678 -0.319 ----- RESID 112 (G): -0.173 ----- 0.089 -0.792 ----- 0.730 RESID 113 (G): -2.179 ----- 4.032 -3.250 ----- -0.063 RESID 114 (Y): 3.431 -0.628 1.360 4.737 -4.560 0.675 RESID 115 (N): 5.809 -0.138 1.347 -1.467 -2.314 0.376 RESID 116 (I): 8.380 -0.502 0.101 2.019 -2.583 0.860 RESID 117 (Q): -3.161 0.914 2.170 -0.538 3.998 -0.112 RESID 118 (D): -3.732 0.718 1.029 -1.430 -0.855 0.255 RESID 119 (G): 3.340 ----- -0.791 2.020 ----- 0.534 RESID 120 (K): -6.202 -0.212 -1.532 1.435 -0.265 -1.502 RESID 121 (R): 1.741 -0.427 -1.887 0.644 0.045 -0.599 RESID 122 (T): 4.368 0.275 0.693 -1.056 1.641 2.999 RESID 123 (V): 4.504 -0.023 1.291 0.446 1.921 0.946 RESID 124 (S): -0.963 0.631 1.867 1.089 1.572 0.444 RESID 125 (W): 0.661 0.669 0.673 -0.816 0.968 0.875 RESID 126 (S): 5.509 0.083 -1.239 1.661 -0.223 0.617 RESID 127 (L): -4.263 0.435 -0.247 -0.613 -1.985 -1.357 RESID 128 (N): 2.461 -0.242 0.051 1.016 -0.909 -0.658 RESID 129 (N): 3.256 0.049 1.113 0.795 0.176 2.163 RESID 130 (A): 6.110 -0.433 -3.735 -0.716 -1.169 2.081 RESID 131 (T): -4.989 0.052 -0.981 -2.506 1.563 -0.686 RESID 132 (A): -0.825 -0.303 0.318 1.319 -0.412 0.602 RESID 133 (G): 2.062 ----- -0.701 0.262 ----- 0.321 RESID 134 (E): 2.272 -0.374 0.061 1.493 0.447 -0.008 RESID 135 (E): -3.074 0.074 -0.569 -0.407 -0.781 -0.382 RESID 136 (V): -1.727 -0.166 -1.626 0.269 0.169 -0.445 RESID 137 (S): 0.920 0.011 0.848 1.698 -0.604 -0.067 RESID 138 (I): 2.478 -0.750 0.778 1.325 -3.001 -0.304 RESID 139 (G): 4.344 ----- -0.295 1.852 ----- 0.347 RESID 140 (A): 5.813 -0.005 0.960 0.563 -0.345 0.269 RESID 141 (D): 1.786 0.163 0.728 -0.868 -0.369 0.129 RESID 142 (A): 1.539 -0.044 -0.765 0.893 -0.471 -0.401 RESID 143 (T): -0.174 -0.356 0.468 -0.520 0.385 -0.645 RESID 144 (F): 2.658 -0.272 0.863 3.548 0.677 0.667 RESID 145 (S): -2.085 0.647 0.591 2.224 -0.416 1.237 RESID 146 (G): -2.496 ----- 1.049 0.099 ----- -0.258 RESID 147 (R): 6.498 0.445 -0.266 -2.213 0.053 0.289 RESID 148 (W): -2.538 -0.478 0.200 -1.270 -1.539 -0.523 RESID 149 (V): 7.942 -0.373 0.314 1.861 -2.889 0.848 RESID 150 (I): -2.295 -0.242 1.384 1.341 -0.639 0.009 RESID 151 (E): -0.185 0.017 -0.382 0.815 0.438 0.154 RESID 152 (K): 3.845 0.098 -0.341 0.613 0.783 0.347 DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 132 Average Difference: -0.487 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 162 Average Difference: 0.022 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 129 Average Difference: -0.228 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 146 Average Difference: -0.239 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 130 Average Difference: 0.186 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 132 Average Difference: -0.153 +/- 0.660 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.289 -1.995 RESID 8 (H): HA 4.622 4.622 4.722 -0.100 RESID 8 (H): CA 55.661 55.661 54.974 0.687 RESID 8 (H): CB 29.880 29.880 32.931 -3.051 RESID 9 (H): HA 4.646 4.646 4.817 -0.171 RESID 9 (H): CA 55.684 55.684 56.059 -0.375 RESID 9 (H): CB 29.831 29.831 32.491 -2.660 RESID 10 (H): N 120.811 120.811 117.938 2.873 RESID 10 (H): HA 4.680 4.680 4.147 0.533 RESID 10 (H): C 174.875 174.875 173.775 1.100 RESID 10 (H): CA 55.746 55.746 57.148 -1.402 RESID 10 (H): CB 29.889 29.889 28.276 1.613 RESID 10 (H): H 8.583 8.583 7.684 0.899 RESID 11 (S): N 118.009 118.009 112.009 6.000 RESID 11 (S): HA 4.424 4.424 4.558 -0.134 RESID 11 (S): C 174.962 174.962 173.546 1.416 RESID 11 (S): CA 58.660 58.660 58.325 0.335 RESID 11 (S): CB 63.822 63.822 64.843 -1.021 RESID 11 (S): H 8.438 8.438 8.079 0.359 RESID 12 (G): N 111.011 111.011 107.271 3.740 RESID 12 (G): C 173.907 173.907 173.595 0.312 RESID 12 (G): CA 45.421 45.421 45.503 -0.082 RESID 12 (G): H 8.433 8.433 7.969 0.464 RESID 13 (D): N 120.291 120.291 119.201 1.090 RESID 13 (D): HA 4.662 4.662 4.772 -0.110 RESID 13 (D): C 176.115 176.115 173.861 2.254 RESID 13 (D): CA 54.303 54.303 53.077 1.226 RESID 13 (D): CB 41.465 41.465 43.021 -1.556 RESID 13 (D): H 8.153 8.153 7.886 0.267 RESID 14 (S): N 116.987 116.987 114.959 2.028 RESID 14 (S): HA 4.754 4.754 4.778 -0.024 RESID 14 (S): CA 56.469 56.469 55.710 0.759 RESID 14 (S): CB 63.553 63.553 64.907 -1.354 RESID 14 (S): H 8.210 8.210 8.090 0.120 RESID 15 (P): HA 4.442 4.442 4.436 0.006 RESID 15 (P): C 176.424 176.424 175.994 0.430 RESID 15 (P): CA 63.233 63.233 63.617 -0.383 RESID 15 (P): CB 32.148 32.148 31.823 0.324 RESID 16 (A): N 124.219 124.219 126.109 -1.890 RESID 16 (A): HA 4.350 4.350 4.527 -0.177 RESID 16 (A): C 177.552 177.552 176.582 0.970 RESID 16 (A): CA 52.433 52.433 51.922 0.511 RESID 16 (A): CB 19.319 19.319 19.327 -0.008 RESID 16 (A): H 8.284 8.284 8.269 0.015 RESID 17 (V): N 119.504 119.504 119.258 0.246 RESID 17 (V): HA 4.249 4.249 4.165 0.084 RESID 17 (V): C 176.322 176.322 176.482 -0.160 RESID 17 (V): CA 62.278 62.278 62.857 -0.579 RESID 17 (V): CB 32.957 32.957 31.955 1.002 RESID 17 (V): H 8.046 8.046 7.894 0.152 RESID 18 (T): N 118.186 118.186 116.540 1.646 RESID 18 (T): HA 4.473 4.473 4.527 -0.054 RESID 18 (T): C 174.248 174.248 174.241 0.007 RESID 18 (T): CA 61.565 61.565 61.384 0.181 RESID 18 (T): CB 70.165 70.165 69.805 0.360 RESID 18 (T): H 8.276 8.276 8.293 -0.017 RESID 19 (L): N 125.265 125.265 119.632 5.633 RESID 19 (L): HA 4.293 4.293 3.955 0.338 RESID 19 (L): C 175.689 175.689 175.741 -0.052 RESID 19 (L): CA 55.427 55.427 55.501 -0.074 RESID 19 (L): CB 43.279 43.279 41.251 2.028 RESID 19 (L): H 8.091 8.091 7.882 0.209 RESID 20 (S): N 114.622 114.622 114.425 0.197 RESID 20 (S): HA 4.947 4.947 4.863 0.084 RESID 20 (S): C 174.220 174.220 173.365 0.855 RESID 20 (S): CA 56.583 56.583 57.742 -1.159 RESID 20 (S): CB 65.653 65.653 64.758 0.895 RESID 20 (S): H 7.316 7.316 7.946 -0.630 RESID 21 (A): N 125.517 125.517 123.926 1.591 RESID 21 (A): HA 4.668 4.668 5.091 -0.423 RESID 21 (A): C 177.960 177.960 177.117 0.843 RESID 21 (A): CA 54.010 54.010 52.567 1.443 RESID 21 (A): CB 19.225 19.225 19.549 -0.324 RESID 21 (A): H 8.993 8.993 8.524 0.469 RESID 22 (G): N 109.543 109.543 110.522 -0.979 RESID 22 (G): C 170.422 170.422 171.774 -1.352 RESID 22 (G): CA 45.381 45.381 45.109 0.272 RESID 22 (G): H 8.411 8.411 8.924 -0.513 RESID 23 (N): N 119.649 119.649 119.073 0.576 RESID 23 (N): HA 5.887 5.887 5.656 0.231 RESID 23 (N): C 175.207 175.207 174.570 0.637 RESID 23 (N): CA 51.821 51.821 52.632 -0.811 RESID 23 (N): CB 38.755 38.755 39.373 -0.618 RESID 23 (N): H 8.092 8.092 8.421 -0.329 RESID 24 (Y): N 120.889 120.889 121.721 -0.832 RESID 24 (Y): HA 5.255 5.255 5.162 0.093 RESID 24 (Y): C 175.667 175.667 174.464 1.203 RESID 24 (Y): CA 58.113 58.113 57.233 0.880 RESID 24 (Y): CB 43.826 43.826 43.680 0.146 RESID 24 (Y): H 9.914 9.914 9.025 0.889 RESID 25 (I): N 115.978 115.978 113.508 2.470 RESID 25 (I): HA 5.086 5.086 5.067 0.019 RESID 25 (I): C 175.200 175.200 174.264 0.936 RESID 25 (I): CA 60.545 60.545 59.676 0.869 RESID 25 (I): CB 41.122 41.122 41.840 -0.718 RESID 25 (I): H 9.216 9.216 9.317 -0.101 RESID 26 (I): N 123.957 123.957 122.917 1.040 RESID 26 (I): HA 4.976 4.976 5.207 -0.231 RESID 26 (I): C 174.810 174.810 174.971 -0.161 RESID 26 (I): CA 60.609 60.609 60.251 0.358 RESID 26 (I): CB 41.122 41.122 39.885 1.237 RESID 26 (I): H 9.559 9.559 9.044 0.515 RESID 27 (Y): N 121.371 121.371 124.316 -2.945 RESID 27 (Y): HA 6.190 6.190 5.530 0.660 RESID 27 (Y): C 173.963 173.963 173.551 0.412 RESID 27 (Y): CA 54.669 54.669 54.901 -0.232 RESID 27 (Y): CB 41.698 41.698 40.900 0.798 RESID 27 (Y): H 9.378 9.378 9.001 0.377 RESID 28 (N): N 121.991 121.991 120.134 1.857 RESID 28 (N): HA 3.768 3.768 3.977 -0.209 RESID 28 (N): C 174.352 174.352 175.846 -1.494 RESID 28 (N): CA 55.120 55.120 53.463 1.657 RESID 28 (N): CB 41.446 41.446 40.084 1.362 RESID 28 (N): H 8.466 8.466 8.545 -0.079 RESID 29 (R): N 121.103 121.103 123.200 -2.097 RESID 29 (R): HA 3.861 3.861 4.008 -0.147 RESID 29 (R): C 173.635 173.635 177.026 -3.391 RESID 29 (R): CA 59.293 59.293 57.867 1.426 RESID 29 (R): CB 30.399 30.399 30.534 -0.135 RESID 29 (R): H 7.756 7.756 7.909 -0.153 RESID 30 (V): N 118.412 118.412 121.386 -2.974 RESID 30 (V): HA 3.944 3.944 3.887 0.057 RESID 30 (V): C 176.199 176.199 174.914 1.285 RESID 30 (V): CA 62.577 62.577 62.776 -0.199 RESID 30 (V): CB 30.222 30.222 32.217 -1.995 RESID 30 (V): H 8.976 8.976 7.953 1.023 RESID 31 (L): N 125.418 125.418 127.096 -1.678 RESID 31 (L): HA 4.485 4.485 4.402 0.083 RESID 31 (L): C 179.123 179.123 177.004 2.119 RESID 31 (L): CA 54.025 54.025 54.290 -0.265 RESID 31 (L): CB 45.581 45.581 43.149 2.432 RESID 31 (L): H 8.856 8.856 8.263 0.593 RESID 32 (S): N 116.890 116.890 116.168 0.722 RESID 32 (S): HA 5.365 5.365 4.700 0.665 RESID 32 (S): CA 57.269 57.269 56.888 0.381 RESID 32 (S): CB 62.213 62.213 63.631 -1.418 RESID 32 (S): H 9.307 9.307 8.644 0.663 RESID 33 (P): HA 3.880 3.880 4.451 -0.571 RESID 33 (P): C 175.137 175.137 177.571 -2.434 RESID 33 (P): CA 65.285 65.285 64.646 0.639 RESID 33 (P): CB 32.031 32.031 31.627 0.404 RESID 34 (R): N 110.279 110.279 118.716 -8.437 RESID 34 (R): HA 4.492 4.492 4.268 0.224 RESID 34 (R): C 176.844 176.844 176.887 -0.043 RESID 34 (R): CA 54.436 54.436 56.019 -1.583 RESID 34 (R): CB 30.584 30.584 30.394 0.190 RESID 34 (R): H 7.257 7.257 7.848 -0.591 RESID 35 (G): N 110.288 110.288 105.932 4.356 RESID 35 (G): C 173.336 173.336 174.069 -0.733 RESID 35 (G): CA 47.030 47.030 44.719 2.311 RESID 35 (G): H 8.589 8.589 7.609 0.980 RESID 36 (E): N 116.838 116.838 119.078 -2.240 RESID 36 (E): HA 4.348 4.348 4.661 -0.313 RESID 36 (E): C 176.915 176.915 175.724 1.191 RESID 36 (E): CA 54.907 54.907 53.840 1.067 RESID 36 (E): CB 30.415 30.415 33.360 -2.945 RESID 36 (E): H 7.769 7.769 8.287 -0.518 RESID 37 (K): N 123.775 123.775 120.852 2.923 RESID 37 (K): HA 4.423 4.423 4.103 0.320 RESID 37 (K): C 176.067 176.067 175.530 0.537 RESID 37 (K): CA 56.901 56.901 57.777 -0.876 RESID 37 (K): CB 33.674 33.674 32.786 0.888 RESID 37 (K): H 8.667 8.667 8.567 0.100 RESID 38 (L): N 126.658 126.658 125.627 1.031 RESID 38 (L): HA 4.227 4.227 5.065 -0.838 RESID 38 (L): C 174.332 174.332 174.886 -0.554 RESID 38 (L): CA 53.343 53.343 53.633 -0.290 RESID 38 (L): CB 41.651 41.651 42.254 -0.603 RESID 38 (L): H 10.455 10.455 9.040 1.415 RESID 39 (A): N 127.018 127.018 127.836 -0.818 RESID 39 (A): HA 5.229 5.229 5.274 -0.045 RESID 39 (A): C 178.694 178.694 175.930 2.764 RESID 39 (A): CA 50.225 50.225 50.118 0.107 RESID 39 (A): CB 21.349 21.349 21.787 -0.438 RESID 39 (A): H 8.773 8.773 8.694 0.079 RESID 40 (L): N 126.771 126.771 122.803 3.968 RESID 40 (L): HA 4.354 4.354 4.579 -0.225 RESID 40 (L): C 178.309 178.309 176.684 1.625 RESID 40 (L): CA 56.845 56.845 55.987 0.858 RESID 40 (L): CB 43.323 43.323 42.974 0.349 RESID 40 (L): H 9.665 9.665 8.537 1.128 RESID 41 (T): N 126.578 126.578 124.853 1.725 RESID 41 (T): HA 4.916 4.916 5.142 -0.226 RESID 41 (T): C 172.547 172.547 173.579 -1.032 RESID 41 (T): CA 63.253 63.253 61.550 1.703 RESID 41 (T): CB 71.832 71.832 70.384 1.448 RESID 41 (T): H 9.802 9.802 9.064 0.738 RESID 42 (Y): N 130.506 130.506 129.449 1.057 RESID 42 (Y): HA 5.102 5.102 4.642 0.460 RESID 42 (Y): CA 53.986 53.986 58.202 -4.216 RESID 42 (Y): CB 39.155 39.155 38.998 0.157 RESID 42 (Y): H 9.428 9.428 9.094 0.334 RESID 43 (P): HA 4.490 4.490 4.430 0.060 RESID 43 (P): CA 63.573 63.573 63.203 0.371 RESID 43 (P): CB 32.644 32.644 32.891 -0.247 RESID 44 (G): N 113.736 113.736 107.110 6.626 RESID 44 (G): C 171.790 171.790 173.314 -1.524 RESID 44 (G): CA 45.716 45.716 45.236 0.480 RESID 44 (G): H 8.337 8.337 7.799 0.538 RESID 45 (R): N 113.899 113.899 116.362 -2.463 RESID 45 (R): HA 4.576 4.576 4.519 0.057 RESID 45 (R): C 175.151 175.151 173.466 1.685 RESID 45 (R): CA 54.165 54.165 54.030 0.135 RESID 45 (R): CB 33.219 33.219 31.739 1.480 RESID 45 (R): H 6.463 6.463 7.372 -0.909 RESID 46 (Q): N 119.000 119.000 117.817 1.183 RESID 46 (Q): HA 4.449 4.449 4.510 -0.061 RESID 46 (Q): C 177.282 177.282 176.257 1.025 RESID 46 (Q): CA 56.613 56.613 55.100 1.513 RESID 46 (Q): CB 30.496 30.496 29.811 0.685 RESID 46 (Q): H 8.683 8.683 8.510 0.173 RESID 47 (R): N 113.526 113.526 120.365 -6.839 RESID 47 (R): HA 3.530 3.530 4.023 -0.493 RESID 47 (R): C 174.130 174.130 174.924 -0.794 RESID 47 (R): CA 58.816 58.816 57.077 1.739 RESID 47 (R): CB 29.070 29.070 28.297 0.772 RESID 47 (R): H 9.677 9.677 8.581 1.096 RESID 48 (T): N 114.672 114.672 115.030 -0.358 RESID 48 (T): HA 4.938 4.938 4.689 0.249 RESID 48 (T): CA 59.987 59.987 59.949 0.038 RESID 48 (T): CB 71.947 71.947 70.795 1.152 RESID 48 (T): H 8.104 8.104 7.582 0.522 RESID 49 (P): HA 4.368 4.368 4.680 -0.312 RESID 49 (P): C 175.651 175.651 176.345 -0.694 RESID 49 (P): CA 64.181 64.181 63.017 1.164 RESID 49 (P): CB 32.697 32.697 32.234 0.463 RESID 50 (V): N 122.562 122.562 120.742 1.820 RESID 50 (V): HA 3.947 3.947 4.255 -0.308 RESID 50 (V): C 174.493 174.493 175.790 -1.297 RESID 50 (V): CA 63.811 63.811 61.204 2.607 RESID 50 (V): CB 32.168 32.168 34.069 -1.901 RESID 50 (V): H 8.123 8.123 8.558 -0.435 RESID 51 (T): N 113.549 113.549 119.090 -5.541 RESID 51 (T): HA 5.372 5.372 4.916 0.456 RESID 51 (T): C 174.841 174.841 172.685 2.156 RESID 51 (T): CA 59.196 59.196 60.540 -1.344 RESID 51 (T): CB 72.703 72.703 71.814 0.889 RESID 51 (T): H 7.057 7.057 8.293 -1.236 RESID 52 (V): N 107.374 107.374 120.059 -12.685 RESID 52 (V): HA 5.514 5.514 5.045 0.469 RESID 52 (V): C 175.697 175.697 174.051 1.646 RESID 52 (V): CA 58.472 58.472 59.774 -1.302 RESID 52 (V): CB 34.774 34.774 35.498 -0.724 RESID 52 (V): H 8.062 8.062 8.434 -0.372 RESID 53 (S): N 114.662 114.662 121.354 -6.692 RESID 53 (S): HA 4.690 4.690 4.972 -0.282 RESID 53 (S): CA 56.828 56.828 55.843 0.986 RESID 53 (S): CB 64.789 64.789 65.788 -0.999 RESID 53 (S): H 8.681 8.681 8.948 -0.267 RESID 54 (P): HA 4.776 4.776 4.591 0.185 RESID 54 (P): C 177.724 177.724 176.604 1.120 RESID 54 (P): CA 63.425 63.425 62.833 0.592 RESID 54 (P): CB 32.097 32.097 31.794 0.303 RESID 55 (L): N 128.655 128.655 125.687 2.968 RESID 55 (L): HA 4.527 4.527 4.321 0.206 RESID 55 (L): C 178.696 178.696 176.840 1.856 RESID 55 (L): CA 56.246 56.246 56.014 0.232 RESID 55 (L): CB 43.606 43.606 42.662 0.944 RESID 55 (L): H 8.675 8.675 8.389 0.286 RESID 56 (D): N 126.651 126.651 125.520 1.131 RESID 56 (D): HA 4.709 4.709 4.729 -0.020 RESID 56 (D): C 177.729 177.729 176.538 1.191 RESID 56 (D): CA 53.623 53.623 53.678 -0.055 RESID 56 (D): CB 41.632 41.632 41.860 -0.228 RESID 56 (D): H 9.683 9.683 8.609 1.074 RESID 57 (G): N 109.299 109.299 108.594 0.705 RESID 57 (G): C 174.558 174.558 174.315 0.243 RESID 57 (G): CA 45.955 45.955 45.751 0.204 RESID 57 (G): H 8.157 8.157 8.435 -0.278 RESID 58 (S): N 116.740 116.740 115.413 1.327 RESID 58 (S): HA 4.288 4.288 4.456 -0.168 RESID 58 (S): C 177.252 177.252 175.980 1.272 RESID 58 (S): CA 58.737 58.737 57.242 1.495 RESID 58 (S): CB 64.576 64.576 64.409 0.167 RESID 58 (S): H 8.328 8.328 7.750 0.578 RESID 59 (S): N 119.768 119.768 117.468 2.300 RESID 59 (S): HA 4.046 4.046 4.075 -0.029 RESID 59 (S): C 176.671 176.671 175.968 0.703 RESID 59 (S): CA 61.691 61.691 60.355 1.336 RESID 59 (S): CB 63.154 63.154 62.840 0.314 RESID 59 (S): H 9.020 9.020 8.831 0.189 RESID 60 (E): N 119.133 119.133 119.779 -0.646 RESID 60 (E): HA 4.186 4.186 4.017 0.169 RESID 60 (E): C 177.435 177.435 177.905 -0.470 RESID 60 (E): CA 60.033 60.033 58.339 1.694 RESID 60 (E): CB 28.226 28.226 29.425 -1.199 RESID 60 (E): H 8.832 8.832 8.546 0.286 RESID 61 (Q): N 118.818 118.818 115.718 3.100 RESID 61 (Q): HA 5.177 5.177 5.093 0.084 RESID 61 (Q): C 173.254 173.254 175.234 -1.980 RESID 61 (Q): CA 54.373 54.373 54.781 -0.408 RESID 61 (Q): CB 27.922 27.922 30.609 -2.687 RESID 61 (Q): H 7.648 7.648 7.647 0.001 RESID 62 (A): N 122.562 122.562 122.586 -0.024 RESID 62 (A): HA 5.064 5.064 4.544 0.520 RESID 62 (A): C 176.637 176.637 175.266 1.371 RESID 62 (A): CA 51.179 51.179 51.319 -0.140 RESID 62 (A): CB 20.595 20.595 20.956 -0.361 RESID 62 (A): H 7.315 7.315 7.073 0.242 RESID 63 (W): N 124.787 124.787 120.912 3.875 RESID 63 (W): HA 4.964 4.964 5.356 -0.392 RESID 63 (W): C 174.351 174.351 175.393 -1.042 RESID 63 (W): CA 55.902 55.902 55.985 -0.083 RESID 63 (W): CB 32.117 32.117 33.878 -1.761 RESID 63 (W): H 9.544 9.544 9.133 0.411 RESID 64 (I): N 122.482 122.482 119.088 3.394 RESID 64 (I): HA 4.694 4.694 4.985 -0.291 RESID 64 (I): C 177.078 177.078 174.229 2.849 RESID 64 (I): CA 61.031 61.031 60.546 0.485 RESID 64 (I): CB 40.369 40.369 41.553 -1.183 RESID 64 (I): H 10.235 10.235 9.399 0.836 RESID 65 (L): N 132.183 132.183 128.641 3.542 RESID 65 (L): HA 5.465 5.465 5.483 -0.018 RESID 65 (L): C 177.048 177.048 174.440 2.608 RESID 65 (L): CA 54.349 54.349 53.885 0.464 RESID 65 (L): CB 42.344 42.344 46.132 -3.788 RESID 65 (L): H 9.432 9.432 9.288 0.144 RESID 66 (R): N 120.807 120.807 125.358 -4.551 RESID 66 (R): HA 4.888 4.888 5.010 -0.122 RESID 66 (R): C 175.275 175.275 174.757 0.518 RESID 66 (R): CA 55.055 55.055 54.712 0.343 RESID 66 (R): CB 32.991 32.991 34.432 -1.441 RESID 66 (R): H 8.491 8.491 8.417 0.074 RESID 67 (S): N 119.709 119.709 118.657 1.052 RESID 67 (S): HA 3.186 3.186 3.397 -0.211 RESID 67 (S): C 174.508 174.508 173.672 0.836 RESID 67 (S): CA 58.521 58.521 58.976 -0.455 RESID 67 (S): CB 62.590 62.590 63.199 -0.609 RESID 67 (S): H 8.557 8.557 8.751 -0.194 RESID 68 (Y): N 131.011 131.011 127.882 3.129 RESID 68 (Y): HA 4.448 4.448 4.652 -0.204 RESID 68 (Y): C 174.687 174.687 174.793 -0.106 RESID 68 (Y): CA 59.765 59.765 58.691 1.074 RESID 68 (Y): CB 38.988 38.988 40.848 -1.860 RESID 68 (Y): H 8.531 8.531 8.687 -0.156 RESID 69 (D): N 117.066 117.066 120.116 -3.050 RESID 69 (D): HA 4.625 4.625 4.862 -0.237 RESID 69 (D): C 176.455 176.455 175.875 0.580 RESID 69 (D): CA 53.091 53.091 53.993 -0.902 RESID 69 (D): CB 42.147 42.147 42.908 -0.761 RESID 69 (D): H 7.122 7.122 7.662 -0.540 RESID 70 (S): N 122.869 122.869 119.554 3.315 RESID 70 (S): HA 4.270 4.270 4.091 0.179 RESID 70 (S): C 177.010 177.010 175.973 1.037 RESID 70 (S): CA 60.837 60.837 61.028 -0.191 RESID 70 (S): CB 62.722 62.722 63.269 -0.547 RESID 70 (S): H 8.757 8.757 8.710 0.047 RESID 71 (N): N 119.873 119.873 119.600 0.273 RESID 71 (N): HA 4.571 4.571 4.589 -0.018 RESID 71 (N): C 176.226 176.226 175.937 0.289 RESID 71 (N): CA 55.714 55.714 55.377 0.337 RESID 71 (N): CB 38.641 38.641 38.486 0.155 RESID 71 (N): H 8.342 8.342 8.635 -0.293 RESID 72 (S): N 112.202 112.202 113.462 -1.260 RESID 72 (S): HA 4.567 4.567 4.740 -0.173 RESID 72 (S): C 173.789 173.789 173.289 0.500 RESID 72 (S): CA 57.816 57.816 57.550 0.266 RESID 72 (S): CB 63.935 63.935 64.423 -0.488 RESID 72 (S): H 7.560 7.560 7.691 -0.131 RESID 73 (N): N 117.437 117.437 118.408 -0.971 RESID 73 (N): HA 4.534 4.534 4.396 0.138 RESID 73 (N): C 173.647 173.647 174.195 -0.548 RESID 73 (N): CA 54.523 54.523 54.453 0.070 RESID 73 (N): CB 37.213 37.213 37.199 0.014 RESID 73 (N): H 7.940 7.940 7.944 -0.004 RESID 74 (T): N 104.227 104.227 109.791 -5.564 RESID 74 (T): HA 5.477 5.477 4.941 0.536 RESID 74 (T): C 176.824 176.824 173.987 2.837 RESID 74 (T): CA 59.768 59.768 61.862 -2.094 RESID 74 (T): CB 71.985 71.985 69.899 2.086 RESID 74 (T): H 7.737 7.737 7.773 -0.036 RESID 75 (W): N 124.636 124.636 124.186 0.450 RESID 75 (W): HA 5.207 5.207 5.398 -0.191 RESID 75 (W): C 175.876 175.876 176.372 -0.496 RESID 75 (W): CA 57.606 57.606 56.102 1.504 RESID 75 (W): CB 33.516 33.516 33.493 0.022 RESID 75 (W): H 9.442 9.442 9.128 0.314 RESID 76 (T): N 110.544 110.544 114.693 -4.149 RESID 76 (T): HA 5.129 5.129 5.113 0.016 RESID 76 (T): C 174.506 174.506 174.501 0.005 RESID 76 (T): CA 60.561 60.561 61.733 -1.172 RESID 76 (T): CB 71.688 71.688 70.104 1.584 RESID 76 (T): H 9.415 9.415 9.403 0.012 RESID 77 (I): N 121.567 121.567 124.191 -2.624 RESID 77 (I): HA 5.139 5.139 5.287 -0.148 RESID 77 (I): C 176.148 176.148 175.028 1.120 RESID 77 (I): CA 61.708 61.708 59.411 2.297 RESID 77 (I): CB 40.987 40.987 39.704 1.283 RESID 77 (I): H 9.255 9.255 8.321 0.934 RESID 78 (S): N 122.269 122.269 121.593 0.676 RESID 78 (S): HA 5.601 5.601 5.386 0.215 RESID 78 (S): CA 55.835 55.835 55.825 0.010 RESID 78 (S): CB 65.858 65.858 66.306 -0.448 RESID 78 (S): H 9.226 9.226 8.614 0.612 RESID 79 (P): HA 3.864 3.864 4.243 -0.379 RESID 79 (P): C 178.175 178.175 176.453 1.722 RESID 79 (P): CA 62.884 62.884 62.253 0.631 RESID 79 (P): CB 30.272 30.272 32.020 -1.748 RESID 80 (V): N 121.906 121.906 120.217 1.689 RESID 80 (V): HA 3.581 3.581 3.750 -0.169 RESID 80 (V): C 177.751 177.751 177.409 0.342 RESID 80 (V): CA 66.067 66.067 65.032 1.035 RESID 80 (V): CB 31.485 31.485 31.494 -0.008 RESID 80 (V): H 7.328 7.328 8.160 -0.832 RESID 81 (G): N 104.643 104.643 106.551 -1.908 RESID 81 (G): C 174.979 174.979 174.422 0.557 RESID 81 (G): CA 45.088 45.088 45.677 -0.589 RESID 81 (G): H 8.949 8.949 7.941 1.008 RESID 82 (S): N 111.865 111.865 114.828 -2.963 RESID 82 (S): HA 4.646 4.646 4.850 -0.204 RESID 82 (S): CA 55.441 55.441 55.952 -0.511 RESID 82 (S): CB 62.277 62.277 63.640 -1.363 RESID 82 (S): H 6.968 6.968 7.159 -0.191 RESID 83 (P): HA 4.347 4.347 4.589 -0.242 RESID 83 (P): C 176.660 176.660 176.786 -0.126 RESID 83 (P): CA 65.203 65.203 64.296 0.907 RESID 83 (P): CB 32.819 32.819 32.082 0.737 RESID 84 (N): N 116.542 116.542 115.310 1.232 RESID 84 (N): HA 5.001 5.001 4.593 0.408 RESID 84 (N): C 175.825 175.825 174.934 0.891 RESID 84 (N): CA 52.891 52.891 53.816 -0.925 RESID 84 (N): CB 38.744 38.744 38.405 0.339 RESID 84 (N): H 8.502 8.502 8.469 0.033 RESID 85 (S): N 114.633 114.633 112.722 1.911 RESID 85 (S): HA 4.624 4.624 4.893 -0.269 RESID 85 (S): C 172.963 172.963 172.371 0.592 RESID 85 (S): CA 59.210 59.210 57.753 1.457 RESID 85 (S): CB 64.697 64.697 66.966 -2.269 RESID 85 (S): H 7.980 7.980 7.774 0.206 RESID 86 (Q): N 119.016 119.016 118.663 0.353 RESID 86 (Q): HA 5.446 5.446 5.365 0.081 RESID 86 (Q): CA 54.452 54.452 54.290 0.162 RESID 86 (Q): CB 34.398 34.398 34.217 0.181 RESID 86 (Q): H 9.399 9.399 9.088 0.311 RESID 87 (I): N 119.691 119.691 118.929 0.762 RESID 87 (I): HA 4.575 4.575 5.176 -0.601 RESID 87 (I): C 176.505 176.505 176.054 0.451 RESID 87 (I): CA 63.494 63.494 58.986 4.508 RESID 87 (I): CB 38.197 38.197 39.203 -1.006 RESID 87 (I): H 8.970 8.970 8.267 0.703 RESID 88 (G): N 118.378 118.378 114.570 3.808 RESID 88 (G): C 171.397 171.397 171.682 -0.285 RESID 88 (G): CA 43.604 43.604 45.191 -1.587 RESID 88 (G): H 9.752 9.752 9.193 0.559 RESID 89 (W): N 122.749 122.749 122.197 0.552 RESID 89 (W): HA 4.598 4.598 5.462 -0.864 RESID 89 (W): C 175.924 175.924 174.830 1.094 RESID 89 (W): CA 56.283 56.283 55.867 0.416 RESID 89 (W): CB 30.086 30.086 32.360 -2.274 RESID 89 (W): H 8.215 8.215 8.235 -0.020 RESID 90 (G): N 116.305 116.305 111.129 5.176 RESID 90 (G): C 173.725 173.725 172.453 1.272 RESID 90 (G): CA 45.055 45.055 44.536 0.519 RESID 90 (G): H 8.922 8.922 8.266 0.656 RESID 91 (A): N 123.795 123.795 122.043 1.752 RESID 91 (A): HA 4.243 4.243 4.151 0.092 RESID 91 (A): C 178.510 178.510 178.968 -0.458 RESID 91 (A): CA 53.490 53.490 53.429 0.061 RESID 91 (A): CB 18.409 18.409 18.809 -0.400 RESID 91 (A): H 8.367 8.367 8.171 0.196 RESID 92 (G): N 108.871 108.871 112.695 -3.824 RESID 92 (G): C 174.528 174.528 174.842 -0.314 RESID 92 (G): CA 45.258 45.258 44.750 0.508 RESID 92 (G): H 8.776 8.776 8.623 0.153 RESID 93 (N): N 114.921 114.921 117.098 -2.177 RESID 93 (N): HA 4.449 4.449 4.781 -0.332 RESID 93 (N): C 172.774 172.774 174.121 -1.347 RESID 93 (N): CA 54.973 54.973 54.376 0.597 RESID 93 (N): CB 36.329 36.329 36.954 -0.625 RESID 93 (N): H 8.647 8.647 8.279 0.368 RESID 94 (V): N 112.437 112.437 113.042 -0.605 RESID 94 (V): HA 5.065 5.065 4.648 0.417 RESID 94 (V): CA 56.915 56.915 58.414 -1.499 RESID 94 (V): CB 34.155 34.155 34.354 -0.199 RESID 94 (V): H 6.989 6.989 7.458 -0.469 RESID 95 (P): HA 4.928 4.928 4.957 -0.029 RESID 95 (P): C 176.041 176.041 176.064 -0.023 RESID 95 (P): CA 61.201 61.201 62.402 -1.201 RESID 95 (P): CB 30.725 30.725 31.484 -0.759 RESID 96 (V): N 113.564 113.564 117.685 -4.121 RESID 96 (V): HA 4.735 4.735 4.794 -0.059 RESID 96 (V): C 173.656 173.656 175.139 -1.483 RESID 96 (V): CA 58.853 58.853 59.565 -0.711 RESID 96 (V): CB 37.153 37.153 35.546 1.607 RESID 96 (V): H 8.199 8.199 8.823 -0.624 RESID 97 (V): N 122.328 122.328 122.786 -0.458 RESID 97 (V): HA 4.631 4.631 4.714 -0.083 RESID 97 (V): C 174.776 174.776 175.835 -1.059 RESID 97 (V): CA 63.657 63.657 62.685 0.972 RESID 97 (V): CB 31.128 31.128 31.486 -0.358 RESID 97 (V): H 8.957 8.957 8.585 0.372 RESID 98 (L): N 130.258 130.258 126.131 4.127 RESID 98 (L): HA 5.050 5.050 4.898 0.152 RESID 98 (L): CA 52.823 52.823 51.651 1.172 RESID 98 (L): CB 46.118 46.118 44.936 1.182 RESID 98 (L): H 9.245 9.245 9.103 0.142 RESID 99 (P): HA 4.779 4.779 4.776 0.003 RESID 99 (P): CA 61.489 61.489 61.143 0.346 RESID 99 (P): CB 30.454 30.454 31.113 -0.659 RESID 100 (P): HA 3.985 3.985 4.557 -0.572 RESID 100 (P): C 177.309 177.309 175.823 1.486 RESID 100 (P): CA 63.824 63.824 62.988 0.836 RESID 100 (P): CB 32.105 32.105 32.197 -0.092 RESID 101 (N): N 119.284 119.284 126.121 -6.837 RESID 101 (N): HA 4.542 4.542 4.664 -0.122 RESID 101 (N): C 171.920 171.920 173.998 -2.078 RESID 101 (N): CA 53.200 53.200 53.837 -0.637 RESID 101 (N): CB 37.625 37.625 39.568 -1.942 RESID 101 (N): H 7.273 7.273 9.414 -2.141 RESID 102 (N): N 115.674 115.674 116.170 -0.496 RESID 102 (N): HA 3.918 3.918 4.726 -0.808 RESID 102 (N): C 173.264 173.264 174.312 -1.048 RESID 102 (N): CA 54.039 54.039 52.800 1.239 RESID 102 (N): CB 36.982 36.982 38.014 -1.032 RESID 102 (N): H 8.197 8.197 7.882 0.315 RESID 103 (Y): N 118.775 118.775 121.612 -2.837 RESID 103 (Y): HA 4.485 4.485 4.279 0.206 RESID 103 (Y): C 175.248 175.248 174.997 0.251 RESID 103 (Y): CA 57.490 57.490 59.632 -2.142 RESID 103 (Y): CB 37.532 37.532 38.683 -1.151 RESID 103 (Y): H 7.745 7.745 7.574 0.171 RESID 104 (V): N 116.205 116.205 114.611 1.594 RESID 104 (V): HA 4.977 4.977 5.009 -0.032 RESID 104 (V): C 174.361 174.361 173.759 0.602 RESID 104 (V): CA 58.251 58.251 59.687 -1.436 RESID 104 (V): CB 35.543 35.543 35.714 -0.171 RESID 104 (V): H 7.498 7.498 7.954 -0.456 RESID 105 (W): N 119.557 119.557 120.203 -0.646 RESID 105 (W): HA 4.875 4.875 5.121 -0.246 RESID 105 (W): C 175.526 175.526 176.268 -0.742 RESID 105 (W): CA 54.884 54.884 55.512 -0.628 RESID 105 (W): CB 32.539 32.539 32.621 -0.082 RESID 105 (W): H 8.926 8.926 8.935 -0.009 RESID 106 (T): N 120.480 120.480 120.238 0.242 RESID 106 (T): HA 4.966 4.966 4.800 0.166 RESID 106 (T): C 174.177 174.177 174.016 0.161 RESID 106 (T): CA 62.091 62.091 63.850 -1.760 RESID 106 (T): CB 69.649 69.649 69.215 0.434 RESID 106 (T): H 9.525 9.525 9.202 0.323 RESID 107 (L): N 127.146 127.146 129.603 -2.457 RESID 107 (L): HA 4.827 4.827 5.273 -0.446 RESID 107 (L): CA 53.709 53.709 53.440 0.269 RESID 107 (L): CB 41.523 41.523 43.913 -2.389 RESID 107 (L): H 7.591 7.591 8.712 -1.121 RESID 108 (T): N 119.928 119.928 120.833 -0.905 RESID 108 (T): HA 4.411 4.411 4.616 -0.205 RESID 108 (T): C 173.319 173.319 172.851 0.468 RESID 108 (T): CA 62.243 62.243 61.629 0.614 RESID 108 (T): CB 70.138 70.138 70.929 -0.791 RESID 108 (T): H 8.141 8.141 8.977 -0.836 RESID 109 (L): N 130.557 130.557 129.860 0.697 RESID 109 (L): HA 3.545 3.545 3.425 0.120 RESID 109 (L): C 175.217 175.217 175.979 -0.762 RESID 109 (L): CA 55.286 55.286 54.740 0.546 RESID 109 (L): CB 40.606 40.606 42.907 -2.301 RESID 109 (L): H 8.924 8.924 8.583 0.341 RESID 110 (T): N 120.160 120.160 115.674 4.486 RESID 110 (T): HA 4.911 4.911 4.656 0.255 RESID 110 (T): CA 60.141 60.141 60.307 -0.166 RESID 110 (T): CB 72.785 72.785 70.901 1.884 RESID 110 (T): H 7.677 7.677 8.667 -0.990 RESID 111 (S): HA 4.204 4.204 4.254 -0.050 RESID 111 (S): C 174.755 174.755 174.376 0.379 RESID 111 (S): CA 60.710 60.710 60.252 0.458 RESID 111 (S): CB 62.660 62.660 63.058 -0.398 RESID 112 (G): N 107.313 107.313 105.361 1.952 RESID 112 (G): C 173.023 173.023 172.712 0.311 RESID 112 (G): CA 44.150 44.150 45.259 -1.109 RESID 112 (G): H 8.249 8.249 7.447 0.802 RESID 113 (G): N 105.618 105.618 108.119 -2.501 RESID 113 (G): C 175.844 175.844 172.289 3.555 RESID 113 (G): CA 42.759 42.759 45.784 -3.025 RESID 113 (G): H 7.444 7.444 7.472 -0.028 RESID 114 (Y): N 121.548 121.548 119.907 1.641 RESID 114 (Y): HA 4.852 4.852 5.201 -0.349 RESID 114 (Y): C 175.605 175.605 174.078 1.527 RESID 114 (Y): CA 61.263 61.263 57.067 4.196 RESID 114 (Y): CB 38.933 38.933 43.664 -4.731 RESID 114 (Y): H 9.677 9.677 9.026 0.651 RESID 115 (N): N 123.274 123.274 117.705 5.569 RESID 115 (N): HA 5.098 5.098 5.178 -0.080 RESID 115 (N): C 174.355 174.355 173.007 1.348 RESID 115 (N): CA 51.046 51.046 52.429 -1.383 RESID 115 (N): CB 40.349 40.349 42.746 -2.397 RESID 115 (N): H 9.350 9.350 8.944 0.406 RESID 116 (I): N 130.611 130.611 122.640 7.971 RESID 116 (I): HA 4.239 4.239 4.675 -0.436 RESID 116 (I): C 173.998 173.998 173.839 0.159 RESID 116 (I): CA 62.199 62.199 60.203 1.996 RESID 116 (I): CB 37.100 37.100 39.258 -2.158 RESID 116 (I): H 9.473 9.473 8.649 0.824 RESID 117 (Q): N 121.633 121.633 125.063 -3.430 RESID 117 (Q): HA 5.935 5.935 5.051 0.884 RESID 117 (Q): C 177.902 177.902 175.747 2.155 RESID 117 (Q): CA 53.320 53.320 53.836 -0.516 RESID 117 (Q): CB 37.457 37.457 33.511 3.946 RESID 117 (Q): H 8.781 8.781 8.931 -0.150 RESID 118 (D): N 116.836 116.836 120.529 -3.693 RESID 118 (D): HA 4.783 4.783 4.046 0.737 RESID 118 (D): C 178.084 178.084 177.048 1.036 RESID 118 (D): CA 54.770 54.770 56.172 -1.402 RESID 118 (D): CB 40.368 40.368 41.179 -0.811 RESID 118 (D): H 9.330 9.330 8.990 0.340 RESID 119 (G): N 111.037 111.037 107.290 3.747 RESID 119 (G): C 174.196 174.196 174.693 -0.497 RESID 119 (G): CA 46.976 46.976 44.936 2.040 RESID 119 (G): H 8.986 8.986 8.484 0.502 RESID 120 (K): N 114.809 114.809 120.643 -5.834 RESID 120 (K): HA 4.349 4.349 4.563 -0.214 RESID 120 (K): C 175.174 175.174 176.502 -1.328 RESID 120 (K): CA 55.933 55.933 54.551 1.382 RESID 120 (K): CB 32.476 32.476 32.976 -0.500 RESID 120 (K): H 7.045 7.045 8.455 -1.410 RESID 121 (R): N 116.291 116.291 114.712 1.579 RESID 121 (R): HA 3.586 3.586 4.073 -0.487 RESID 121 (R): C 175.097 175.097 177.182 -2.085 RESID 121 (R): CA 58.069 58.069 56.993 1.076 RESID 121 (R): CB 26.623 26.623 26.845 -0.222 RESID 121 (R): H 7.683 7.683 8.173 -0.490 RESID 122 (T): N 113.730 113.730 109.625 4.105 RESID 122 (T): HA 4.540 4.540 4.232 0.308 RESID 122 (T): C 175.302 175.302 174.463 0.839 RESID 122 (T): CA 62.871 62.871 64.066 -1.195 RESID 122 (T): CB 71.552 71.552 69.904 1.648 RESID 122 (T): H 11.059 11.059 8.069 2.990 RESID 123 (V): N 118.350 118.350 114.799 3.551 RESID 123 (V): HA 4.810 4.810 4.582 0.228 RESID 123 (V): C 174.730 174.730 173.612 1.118 RESID 123 (V): CA 60.311 60.311 60.107 0.204 RESID 123 (V): CB 37.082 37.082 35.035 2.047 RESID 123 (V): H 8.181 8.181 7.249 0.932 RESID 124 (S): N 113.053 113.053 113.978 -0.925 RESID 124 (S): HA 5.820 5.820 5.182 0.638 RESID 124 (S): C 175.521 175.521 173.566 1.955 RESID 124 (S): CA 58.087 58.087 57.166 0.921 RESID 124 (S): CB 67.405 67.405 65.748 1.657 RESID 124 (S): H 9.138 9.138 8.550 0.588 RESID 125 (W): N 124.900 124.900 124.803 0.097 RESID 125 (W): HA 5.610 5.610 4.936 0.674 RESID 125 (W): C 178.114 178.114 177.436 0.678 RESID 125 (W): CA 55.474 55.474 56.311 -0.837 RESID 125 (W): CB 30.023 30.023 29.092 0.931 RESID 125 (W): H 8.843 8.843 8.005 0.838 RESID 126 (S): N 119.243 119.243 113.209 6.034 RESID 126 (S): HA 5.443 5.443 5.200 0.243 RESID 126 (S): C 171.668 171.668 172.785 -1.117 RESID 126 (S): CA 58.696 58.696 57.336 1.360 RESID 126 (S): CB 66.176 66.176 66.000 0.176 RESID 126 (S): H 9.835 9.835 9.282 0.553 RESID 127 (L): N 113.708 113.708 118.161 -4.453 RESID 127 (L): HA 5.155 5.155 4.702 0.453 RESID 127 (L): C 176.563 176.563 177.006 -0.443 RESID 127 (L): CA 52.645 52.645 52.747 -0.102 RESID 127 (L): CB 43.696 43.696 45.344 -1.648 RESID 127 (L): H 6.559 6.559 8.275 -1.716 RESID 128 (N): N 121.739 121.739 118.954 2.785 RESID 128 (N): HA 4.689 4.689 4.909 -0.220 RESID 128 (N): C 175.452 175.452 175.375 0.077 RESID 128 (N): CA 56.007 56.007 54.839 1.168 RESID 128 (N): CB 39.291 39.291 40.492 -1.201 RESID 128 (N): H 8.662 8.662 9.373 -0.711 RESID 129 (N): N 119.586 119.586 116.265 3.321 RESID 129 (N): HA 4.997 4.997 4.840 0.157 RESID 129 (N): C 175.900 175.900 174.767 1.133 RESID 129 (N): CA 54.233 54.233 53.492 0.741 RESID 129 (N): CB 41.256 41.256 41.208 0.049 RESID 129 (N): H 10.962 10.962 8.847 2.115 RESID 130 (A): N 128.292 128.292 122.655 5.637 RESID 130 (A): HA 3.570 3.570 3.992 -0.422 RESID 130 (A): C 172.620 172.620 176.401 -3.781 RESID 130 (A): CA 52.639 52.639 53.508 -0.869 RESID 130 (A): CB 16.100 16.100 17.253 -1.153 RESID 130 (A): H 10.629 10.629 8.753 1.876 RESID 131 (T): N 105.584 105.584 111.297 -5.713 RESID 131 (T): HA 4.462 4.462 4.250 0.212 RESID 131 (T): C 173.552 173.552 174.831 -1.279 RESID 131 (T): CA 58.338 58.338 61.209 -2.870 RESID 131 (T): CB 71.569 71.569 70.080 1.489 RESID 131 (T): H 7.092 7.092 7.569 -0.477 RESID 132 (A): N 121.773 121.773 122.758 -0.985 RESID 132 (A): HA 3.749 3.749 4.027 -0.278 RESID 132 (A): C 178.819 178.819 178.528 0.291 RESID 132 (A): CA 54.284 54.284 53.020 1.264 RESID 132 (A): CB 18.227 18.227 18.564 -0.337 RESID 132 (A): H 8.952 8.952 8.360 0.592 RESID 133 (G): N 113.965 113.965 112.493 1.472 RESID 133 (G): C 173.453 173.453 174.229 -0.776 RESID 133 (G): CA 45.166 45.166 44.822 0.344 RESID 133 (G): H 9.016 9.016 8.785 0.231 RESID 134 (E): N 123.460 123.460 121.392 2.068 RESID 134 (E): HA 3.958 3.958 4.312 -0.354 RESID 134 (E): C 176.120 176.120 176.095 0.025 RESID 134 (E): CA 57.399 57.399 56.065 1.334 RESID 134 (E): CB 31.385 31.385 30.922 0.463 RESID 134 (E): H 7.598 7.598 7.609 -0.011 RESID 135 (E): N 122.633 122.633 124.737 -2.104 RESID 135 (E): HA 4.311 4.311 4.203 0.108 RESID 135 (E): C 176.014 176.014 176.457 -0.443 RESID 135 (E): CA 56.182 56.182 56.769 -0.587 RESID 135 (E): CB 29.453 29.453 30.343 -0.890 RESID 135 (E): H 8.258 8.258 8.624 -0.366 RESID 136 (V): N 123.635 123.635 126.443 -2.808 RESID 136 (V): HA 3.692 3.692 3.845 -0.153 RESID 136 (V): C 173.932 173.932 175.897 -1.965 RESID 136 (V): CA 63.832 63.832 64.468 -0.636 RESID 136 (V): CB 31.864 31.864 32.010 -0.146 RESID 136 (V): H 7.267 7.267 7.767 -0.500 RESID 137 (S): N 118.950 118.950 117.910 1.040 RESID 137 (S): HA 4.887 4.887 5.009 -0.122 RESID 137 (S): C 173.780 173.780 173.052 0.728 RESID 137 (S): CA 57.895 57.895 56.749 1.146 RESID 137 (S): CB 65.027 65.027 66.871 -1.844 RESID 137 (S): H 8.454 8.454 8.565 -0.111 RESID 138 (I): N 123.511 123.511 120.444 3.067 RESID 138 (I): HA 4.248 4.248 4.965 -0.717 RESID 138 (I): C 176.142 176.142 175.682 0.460 RESID 138 (I): CA 60.850 60.850 59.512 1.338 RESID 138 (I): CB 38.595 38.595 41.581 -2.986 RESID 138 (I): H 7.915 7.915 8.577 -0.662 RESID 139 (G): N 115.638 115.638 111.057 4.581 RESID 139 (G): C 171.947 171.947 173.245 -1.298 RESID 139 (G): CA 47.086 47.086 45.413 1.673 RESID 139 (G): H 8.490 8.490 8.331 0.159 RESID 140 (A): N 128.563 128.563 121.403 7.160 RESID 140 (A): HA 4.396 4.396 4.389 0.007 RESID 140 (A): C 177.956 177.956 177.011 0.945 RESID 140 (A): CA 52.646 52.646 54.598 -1.952 RESID 140 (A): CB 19.204 19.204 18.858 0.346 RESID 140 (A): H 8.531 8.531 8.493 0.038 RESID 141 (D): N 120.886 120.886 113.847 7.039 RESID 141 (D): HA 4.598 4.598 4.577 0.021 RESID 141 (D): C 175.411 175.411 174.416 0.995 RESID 141 (D): CA 53.916 53.916 53.260 0.656 RESID 141 (D): CB 40.692 40.692 42.149 -1.457 RESID 141 (D): H 8.507 8.507 7.786 0.721 RESID 142 (A): N 125.604 125.604 121.329 4.275 RESID 142 (A): HA 4.517 4.517 4.675 -0.158 RESID 142 (A): C 177.671 177.671 177.626 0.045 RESID 142 (A): CA 51.993 51.993 51.705 0.288 RESID 142 (A): CB 21.535 21.535 21.413 0.121 RESID 142 (A): H 7.894 7.894 8.151 -0.257 RESID 143 (T): N 118.085 118.085 116.049 2.036 RESID 143 (T): HA 3.744 3.744 4.199 -0.455 RESID 143 (T): C 175.464 175.464 175.016 0.448 RESID 143 (T): CA 64.548 64.548 63.944 0.604 RESID 143 (T): CB 69.305 69.305 68.797 0.508 RESID 143 (T): H 8.268 8.268 8.763 -0.495 RESID 144 (F): N 118.635 118.635 117.283 1.352 RESID 144 (F): HA 4.346 4.346 4.729 -0.383 RESID 144 (F): C 176.209 176.209 175.061 1.148 RESID 144 (F): CA 61.462 61.462 57.237 4.225 RESID 144 (F): CB 39.604 39.604 39.510 0.094 RESID 144 (F): H 8.719 8.719 7.664 1.055 RESID 145 (S): N 113.446 113.446 115.663 -2.217 RESID 145 (S): HA 4.866 4.866 4.245 0.621 RESID 145 (S): C 176.605 176.605 176.070 0.535 RESID 145 (S): CA 59.432 59.432 57.737 1.695 RESID 145 (S): CB 62.167 62.167 62.896 -0.729 RESID 145 (S): H 8.657 8.657 7.124 1.533 RESID 146 (G): N 109.277 109.277 110.370 -1.093 RESID 146 (G): C 174.293 174.293 173.334 0.959 RESID 146 (G): CA 44.940 44.940 45.094 -0.154 RESID 146 (G): H 7.467 7.467 8.172 -0.705 RESID 147 (R): N 122.863 122.863 119.864 2.999 RESID 147 (R): HA 5.441 5.441 4.919 0.522 RESID 147 (R): C 173.849 173.849 173.903 -0.054 RESID 147 (R): CA 52.227 52.227 54.965 -2.738 RESID 147 (R): CB 32.597 32.597 33.385 -0.788 RESID 147 (R): H 7.556 7.556 7.251 0.305 RESID 148 (W): N 118.465 118.465 123.317 -4.852 RESID 148 (W): HA 4.846 4.846 5.191 -0.345 RESID 148 (W): C 174.353 174.353 174.128 0.225 RESID 148 (W): CA 55.662 55.662 56.808 -1.146 RESID 148 (W): CB 31.999 31.999 33.813 -1.814 RESID 148 (W): H 8.709 8.709 9.291 -0.582 RESID 149 (V): N 125.852 125.852 118.115 7.737 RESID 149 (V): HA 4.143 4.143 4.489 -0.346 RESID 149 (V): C 173.613 173.613 173.388 0.225 RESID 149 (V): CA 61.740 61.740 59.979 1.761 RESID 149 (V): CB 32.383 32.383 35.188 -2.805 RESID 149 (V): H 9.700 9.700 8.842 0.858 RESID 150 (I): N 125.140 125.140 128.292 -3.152 RESID 150 (I): HA 4.862 4.862 5.169 -0.307 RESID 150 (I): C 175.661 175.661 175.109 0.552 RESID 150 (I): CA 60.821 60.821 59.626 1.195 RESID 150 (I): CB 38.820 38.820 39.757 -0.937 RESID 150 (I): H 7.747 7.747 8.223 -0.476 RESID 151 (E): N 126.762 126.762 129.062 -2.300 RESID 151 (E): HA 4.880 4.880 4.843 0.037 RESID 151 (E): C 174.424 174.424 174.550 -0.126 RESID 151 (E): CA 54.796 54.796 53.937 0.859 RESID 151 (E): CB 34.251 34.251 33.927 0.324 RESID 151 (E): H 8.892 8.892 8.773 0.119 RESID 152 (K): N 126.299 126.299 122.507 3.792 RESID 152 (K): HA 3.861 3.861 3.766 0.095 RESID 152 (K): C 176.282 176.282 176.551 -0.269 RESID 152 (K): CA 57.505 57.505 56.895 0.610 RESID 152 (K): CB 33.336 33.336 32.597 0.739 RESID 152 (K): H 8.640 8.640 8.296 0.344 N HA C CA CB H RESID 8 (H): ----- -0.100 ----- 0.687 -3.051 ----- RESID 9 (H): ----- -0.171 ----- -0.375 -2.660 ----- RESID 10 (H): 2.873 0.533 1.100 -1.402 1.613 0.899 RESID 11 (S): 6.000 -0.134 1.416 0.335 -1.021 0.359 RESID 12 (G): 3.740 ----- 0.312 -0.082 ----- 0.464 RESID 13 (D): 1.090 -0.110 2.254 1.226 -1.556 0.267 RESID 14 (S): 2.028 -0.024 ----- 0.759 -1.354 0.120 RESID 15 (P): ----- 0.006 0.430 -0.383 0.324 ----- RESID 16 (A): -1.890 -0.177 0.970 0.511 -0.008 0.015 RESID 17 (V): 0.246 0.084 -0.160 -0.579 1.002 0.152 RESID 18 (T): 1.646 -0.054 0.007 0.181 0.360 -0.017 RESID 19 (L): 5.633 0.338 -0.052 -0.074 2.028 0.209 RESID 20 (S): 0.197 0.084 0.855 -1.159 0.895 -0.630 RESID 21 (A): 1.591 -0.423 0.843 1.443 -0.324 0.469 RESID 22 (G): -0.979 ----- -1.352 0.272 ----- -0.513 RESID 23 (N): 0.576 0.231 0.637 -0.811 -0.618 -0.329 RESID 24 (Y): -0.832 0.093 1.203 0.880 0.146 0.889 RESID 25 (I): 2.470 0.019 0.936 0.869 -0.718 -0.101 RESID 26 (I): 1.040 -0.231 -0.161 0.358 1.237 0.515 RESID 27 (Y): -2.945 0.660 0.412 -0.232 0.798 0.377 RESID 28 (N): 1.857 -0.209 -1.494 1.657 1.362 -0.079 RESID 29 (R): -2.097 -0.147 -3.391 1.426 -0.135 -0.153 RESID 30 (V): -2.974 0.057 1.285 -0.199 -1.995 1.023 RESID 31 (L): -1.678 0.083 2.119 -0.265 2.432 0.593 RESID 32 (S): 0.722 0.665 ----- 0.381 -1.418 0.663 RESID 33 (P): ----- -0.571 -2.434 0.639 0.404 ----- RESID 34 (R): -8.437 0.224 -0.043 -1.583 0.190 -0.591 RESID 35 (G): 4.356 ----- -0.733 2.311 ----- 0.980 RESID 36 (E): -2.240 -0.313 1.191 1.067 -2.945 -0.518 RESID 37 (K): 2.923 0.320 0.537 -0.876 0.888 0.100 RESID 38 (L): 1.031 -0.838 -0.554 -0.290 -0.603 1.415 RESID 39 (A): -0.818 -0.045 2.764 0.107 -0.438 0.079 RESID 40 (L): 3.968 -0.225 1.625 0.858 0.349 1.128 RESID 41 (T): 1.725 -0.226 -1.032 1.703 1.448 0.738 RESID 42 (Y): 1.057 0.460 ----- -4.216 0.157 0.334 RESID 43 (P): ----- 0.060 ----- 0.371 -0.247 ----- RESID 44 (G): 6.626 ----- -1.524 0.480 ----- 0.538 RESID 45 (R): -2.463 0.057 1.685 0.135 1.480 -0.909 RESID 46 (Q): 1.183 -0.061 1.025 1.513 0.685 0.173 RESID 47 (R): -6.839 -0.493 -0.794 1.739 0.772 1.096 RESID 48 (T): -0.358 0.249 ----- 0.038 1.152 0.522 RESID 49 (P): ----- -0.312 -0.694 1.164 0.463 ----- RESID 50 (V): 1.820 -0.308 -1.297 2.607 -1.901 -0.435 RESID 51 (T): -5.541 0.456 2.156 -1.344 0.889 -1.236 RESID 52 (V): -12.685 0.469 1.646 -1.302 -0.724 -0.372 RESID 53 (S): -6.692 -0.282 ----- 0.986 -0.999 -0.267 RESID 54 (P): ----- 0.185 1.120 0.592 0.303 ----- RESID 55 (L): 2.968 0.206 1.856 0.232 0.944 0.286 RESID 56 (D): 1.131 -0.020 1.191 -0.055 -0.228 1.074 RESID 57 (G): 0.705 ----- 0.243 0.204 ----- -0.278 RESID 58 (S): 1.327 -0.168 1.272 1.495 0.167 0.578 RESID 59 (S): 2.300 -0.029 0.703 1.336 0.314 0.189 RESID 60 (E): -0.646 0.169 -0.470 1.694 -1.199 0.286 RESID 61 (Q): 3.100 0.084 -1.980 -0.408 -2.687 0.001 RESID 62 (A): -0.024 0.520 1.371 -0.140 -0.361 0.242 RESID 63 (W): 3.875 -0.392 -1.042 -0.083 -1.761 0.411 RESID 64 (I): 3.394 -0.291 2.849 0.485 -1.183 0.836 RESID 65 (L): 3.542 -0.018 2.608 0.464 -3.788 0.144 RESID 66 (R): -4.551 -0.122 0.518 0.343 -1.441 0.074 RESID 67 (S): 1.052 -0.211 0.836 -0.455 -0.609 -0.194 RESID 68 (Y): 3.129 -0.204 -0.106 1.074 -1.860 -0.156 RESID 69 (D): -3.050 -0.237 0.580 -0.902 -0.761 -0.540 RESID 70 (S): 3.315 0.179 1.037 -0.191 -0.547 0.047 RESID 71 (N): 0.273 -0.018 0.289 0.337 0.155 -0.293 RESID 72 (S): -1.260 -0.173 0.500 0.266 -0.488 -0.131 RESID 73 (N): -0.971 0.138 -0.548 0.070 0.014 -0.004 RESID 74 (T): -5.564 0.536 2.837 -2.094 2.086 -0.036 RESID 75 (W): 0.450 -0.191 -0.496 1.504 0.022 0.314 RESID 76 (T): -4.149 0.016 0.005 -1.172 1.584 0.012 RESID 77 (I): -2.624 -0.148 1.120 2.297 1.283 0.934 RESID 78 (S): 0.676 0.215 ----- 0.010 -0.448 0.612 RESID 79 (P): ----- -0.379 1.722 0.631 -1.748 ----- RESID 80 (V): 1.689 -0.169 0.342 1.035 -0.008 -0.832 RESID 81 (G): -1.908 ----- 0.557 -0.589 ----- 1.008 RESID 82 (S): -2.963 -0.204 ----- -0.511 -1.363 -0.191 RESID 83 (P): ----- -0.242 -0.126 0.907 0.737 ----- RESID 84 (N): 1.232 0.408 0.891 -0.925 0.339 0.033 RESID 85 (S): 1.911 -0.269 0.592 1.457 -2.269 0.206 RESID 86 (Q): 0.353 0.081 ----- 0.162 0.181 0.311 RESID 87 (I): 0.762 -0.601 0.451 4.508 -1.006 0.703 RESID 88 (G): 3.808 ----- -0.285 -1.587 ----- 0.559 RESID 89 (W): 0.552 -0.864 1.094 0.416 -2.274 -0.020 RESID 90 (G): 5.176 ----- 1.272 0.519 ----- 0.656 RESID 91 (A): 1.752 0.092 -0.458 0.061 -0.400 0.196 RESID 92 (G): -3.824 ----- -0.314 0.508 ----- 0.153 RESID 93 (N): -2.177 -0.332 -1.347 0.597 -0.625 0.368 RESID 94 (V): -0.605 0.417 ----- -1.499 -0.199 -0.469 RESID 95 (P): ----- -0.029 -0.023 -1.201 -0.759 ----- RESID 96 (V): -4.121 -0.059 -1.483 -0.711 1.607 -0.624 RESID 97 (V): -0.458 -0.083 -1.059 0.972 -0.358 0.372 RESID 98 (L): 4.127 0.152 ----- 1.172 1.182 0.142 RESID 99 (P): ----- 0.003 ----- 0.346 -0.659 ----- RESID 100 (P): ----- -0.572 1.486 0.836 -0.092 ----- RESID 101 (N): -6.837 -0.122 -2.078 -0.637 -1.942 -2.141 RESID 102 (N): -0.496 -0.808 -1.048 1.239 -1.032 0.315 RESID 103 (Y): -2.837 0.206 0.251 -2.142 -1.151 0.171 RESID 104 (V): 1.594 -0.032 0.602 -1.436 -0.171 -0.456 RESID 105 (W): -0.646 -0.246 -0.742 -0.628 -0.082 -0.009 RESID 106 (T): 0.242 0.166 0.161 -1.760 0.434 0.323 RESID 107 (L): -2.457 -0.446 ----- 0.269 -2.389 -1.121 RESID 108 (T): -0.905 -0.205 0.468 0.614 -0.791 -0.836 RESID 109 (L): 0.697 0.120 -0.762 0.546 -2.301 0.341 RESID 110 (T): 4.486 0.255 ----- -0.166 1.884 -0.990 RESID 111 (S): ----- -0.050 0.379 0.458 -0.398 ----- RESID 112 (G): 1.952 ----- 0.311 -1.109 ----- 0.802 RESID 113 (G): -2.501 ----- 3.555 -3.025 ----- -0.028 RESID 114 (Y): 1.641 -0.349 1.527 4.196 -4.731 0.651 RESID 115 (N): 5.569 -0.080 1.348 -1.383 -2.397 0.406 RESID 116 (I): 7.971 -0.436 0.159 1.996 -2.158 0.824 RESID 117 (Q): -3.430 0.884 2.155 -0.516 3.946 -0.150 RESID 118 (D): -3.693 0.737 1.036 -1.402 -0.811 0.340 RESID 119 (G): 3.747 ----- -0.497 2.040 ----- 0.502 RESID 120 (K): -5.834 -0.214 -1.328 1.382 -0.500 -1.410 RESID 121 (R): 1.579 -0.487 -2.085 1.076 -0.222 -0.490 RESID 122 (T): 4.105 0.308 0.839 -1.195 1.648 2.990 RESID 123 (V): 3.551 0.228 1.118 0.204 2.047 0.932 RESID 124 (S): -0.925 0.638 1.955 0.921 1.657 0.588 RESID 125 (W): 0.097 0.674 0.678 -0.837 0.931 0.838 RESID 126 (S): 6.034 0.243 -1.117 1.360 0.176 0.553 RESID 127 (L): -4.453 0.453 -0.443 -0.102 -1.648 -1.716 RESID 128 (N): 2.785 -0.220 0.077 1.168 -1.201 -0.711 RESID 129 (N): 3.321 0.157 1.133 0.741 0.049 2.115 RESID 130 (A): 5.637 -0.422 -3.781 -0.869 -1.153 1.876 RESID 131 (T): -5.713 0.212 -1.279 -2.870 1.489 -0.477 RESID 132 (A): -0.985 -0.278 0.291 1.264 -0.337 0.592 RESID 133 (G): 1.472 ----- -0.776 0.344 ----- 0.231 RESID 134 (E): 2.068 -0.354 0.025 1.334 0.463 -0.011 RESID 135 (E): -2.104 0.108 -0.443 -0.587 -0.890 -0.366 RESID 136 (V): -2.808 -0.153 -1.965 -0.636 -0.146 -0.500 RESID 137 (S): 1.040 -0.122 0.728 1.146 -1.844 -0.111 RESID 138 (I): 3.067 -0.717 0.460 1.338 -2.986 -0.662 RESID 139 (G): 4.581 ----- -1.298 1.673 ----- 0.159 RESID 140 (A): 7.160 0.007 0.945 -1.952 0.346 0.038 RESID 141 (D): 7.039 0.021 0.995 0.656 -1.457 0.721 RESID 142 (A): 4.275 -0.158 0.045 0.288 0.121 -0.257 RESID 143 (T): 2.036 -0.455 0.448 0.604 0.508 -0.495 RESID 144 (F): 1.352 -0.383 1.148 4.225 0.094 1.055 RESID 145 (S): -2.217 0.621 0.535 1.695 -0.729 1.533 RESID 146 (G): -1.093 ----- 0.959 -0.154 ----- -0.705 RESID 147 (R): 2.999 0.522 -0.054 -2.738 -0.788 0.305 RESID 148 (W): -4.852 -0.345 0.225 -1.146 -1.814 -0.582 RESID 149 (V): 7.737 -0.346 0.225 1.761 -2.805 0.858 RESID 150 (I): -3.152 -0.307 0.552 1.195 -0.937 -0.476 RESID 151 (E): -2.300 0.037 -0.126 0.859 0.324 0.119 RESID 152 (K): 3.792 0.095 -0.269 0.610 0.739 0.344 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 132 Average Difference: -0.409 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 162 Average Difference: 0.007 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 129 Average Difference: -0.283 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 146 Average Difference: -0.229 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 130 Average Difference: 0.329 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 132 Average Difference: -0.157 +/- 0.698 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.032 -1.738 RESID 8 (H): HA 4.622 4.622 4.321 0.301 RESID 8 (H): CA 55.661 55.661 58.386 -2.725 RESID 8 (H): CB 29.880 29.880 28.885 0.995 RESID 9 (H): HA 4.646 4.646 4.527 0.119 RESID 9 (H): CA 55.684 55.684 56.286 -0.602 RESID 9 (H): CB 29.831 29.831 30.429 -0.598 RESID 10 (H): N 120.811 120.811 113.850 6.961 RESID 10 (H): HA 4.680 4.680 4.786 -0.106 RESID 10 (H): C 174.875 174.875 174.762 0.113 RESID 10 (H): CA 55.746 55.746 55.494 0.252 RESID 10 (H): CB 29.889 29.889 31.410 -1.522 RESID 10 (H): H 8.583 8.583 7.738 0.845 RESID 11 (S): N 118.009 118.009 114.878 3.131 RESID 11 (S): HA 4.424 4.424 4.759 -0.335 RESID 11 (S): C 174.962 174.962 172.927 2.035 RESID 11 (S): CA 58.660 58.660 56.689 1.971 RESID 11 (S): CB 63.822 63.822 64.219 -0.397 RESID 11 (S): H 8.438 8.438 7.724 0.714 RESID 12 (G): N 111.011 111.011 111.061 -0.050 RESID 12 (G): C 173.907 173.907 174.352 -0.445 RESID 12 (G): CA 45.421 45.421 45.799 -0.378 RESID 12 (G): H 8.433 8.433 8.733 -0.300 RESID 13 (D): N 120.291 120.291 120.962 -0.671 RESID 13 (D): HA 4.662 4.662 4.849 -0.187 RESID 13 (D): C 176.115 176.115 175.489 0.626 RESID 13 (D): CA 54.303 54.303 54.510 -0.207 RESID 13 (D): CB 41.465 41.465 42.599 -1.134 RESID 13 (D): H 8.153 8.153 8.400 -0.247 RESID 14 (S): N 116.987 116.987 115.887 1.100 RESID 14 (S): HA 4.754 4.754 4.858 -0.104 RESID 14 (S): CA 56.469 56.469 56.427 0.042 RESID 14 (S): CB 63.553 63.553 65.542 -1.989 RESID 14 (S): H 8.210 8.210 8.005 0.205 RESID 15 (P): HA 4.442 4.442 4.587 -0.145 RESID 15 (P): C 176.424 176.424 176.158 0.266 RESID 15 (P): CA 63.233 63.233 62.759 0.474 RESID 15 (P): CB 32.148 32.148 32.456 -0.308 RESID 16 (A): N 124.219 124.219 123.240 0.979 RESID 16 (A): HA 4.350 4.350 4.525 -0.175 RESID 16 (A): C 177.552 177.552 176.374 1.178 RESID 16 (A): CA 52.433 52.433 52.429 0.003 RESID 16 (A): CB 19.319 19.319 19.206 0.113 RESID 16 (A): H 8.284 8.284 8.497 -0.213 RESID 17 (V): N 119.504 119.504 117.886 1.618 RESID 17 (V): HA 4.249 4.249 4.643 -0.394 RESID 17 (V): C 176.322 176.322 175.674 0.648 RESID 17 (V): CA 62.278 62.278 62.375 -0.097 RESID 17 (V): CB 32.957 32.957 35.172 -2.215 RESID 17 (V): H 8.046 8.046 8.050 -0.004 RESID 18 (T): N 118.186 118.186 116.801 1.385 RESID 18 (T): HA 4.473 4.473 4.641 -0.168 RESID 18 (T): C 174.248 174.248 173.685 0.563 RESID 18 (T): CA 61.565 61.565 61.489 0.076 RESID 18 (T): CB 70.165 70.165 68.956 1.210 RESID 18 (T): H 8.276 8.276 8.394 -0.118 RESID 19 (L): N 125.265 125.265 119.607 5.658 RESID 19 (L): HA 4.293 4.293 3.998 0.295 RESID 19 (L): C 175.689 175.689 175.230 0.459 RESID 19 (L): CA 55.427 55.427 55.379 0.048 RESID 19 (L): CB 43.279 43.279 41.132 2.147 RESID 19 (L): H 8.091 8.091 8.258 -0.167 RESID 20 (S): N 114.622 114.622 114.740 -0.118 RESID 20 (S): HA 4.947 4.947 4.929 0.018 RESID 20 (S): C 174.220 174.220 172.809 1.411 RESID 20 (S): CA 56.583 56.583 57.295 -0.712 RESID 20 (S): CB 65.653 65.653 64.785 0.868 RESID 20 (S): H 7.316 7.316 8.048 -0.732 RESID 21 (A): N 125.517 125.517 123.646 1.871 RESID 21 (A): HA 4.668 4.668 4.967 -0.299 RESID 21 (A): C 177.960 177.960 177.222 0.738 RESID 21 (A): CA 54.010 54.010 52.567 1.443 RESID 21 (A): CB 19.225 19.225 19.484 -0.259 RESID 21 (A): H 8.993 8.993 8.462 0.531 RESID 22 (G): N 109.543 109.543 112.448 -2.905 RESID 22 (G): C 170.422 170.422 172.063 -1.641 RESID 22 (G): CA 45.381 45.381 45.104 0.277 RESID 22 (G): H 8.411 8.411 9.000 -0.589 RESID 23 (N): N 119.649 119.649 119.978 -0.329 RESID 23 (N): HA 5.887 5.887 5.762 0.125 RESID 23 (N): C 175.207 175.207 174.550 0.657 RESID 23 (N): CA 51.821 51.821 52.591 -0.770 RESID 23 (N): CB 38.755 38.755 40.016 -1.260 RESID 23 (N): H 8.092 8.092 8.378 -0.286 RESID 24 (Y): N 120.889 120.889 121.574 -0.685 RESID 24 (Y): HA 5.255 5.255 5.170 0.085 RESID 24 (Y): C 175.667 175.667 174.451 1.216 RESID 24 (Y): CA 58.113 58.113 57.245 0.868 RESID 24 (Y): CB 43.826 43.826 43.669 0.157 RESID 24 (Y): H 9.914 9.914 9.084 0.830 RESID 25 (I): N 115.978 115.978 113.373 2.605 RESID 25 (I): HA 5.086 5.086 5.052 0.034 RESID 25 (I): C 175.200 175.200 174.227 0.973 RESID 25 (I): CA 60.545 60.545 59.560 0.985 RESID 25 (I): CB 41.122 41.122 41.874 -0.752 RESID 25 (I): H 9.216 9.216 9.294 -0.078 RESID 26 (I): N 123.957 123.957 122.449 1.508 RESID 26 (I): HA 4.976 4.976 5.255 -0.279 RESID 26 (I): C 174.810 174.810 174.860 -0.050 RESID 26 (I): CA 60.609 60.609 60.313 0.296 RESID 26 (I): CB 41.122 41.122 40.083 1.039 RESID 26 (I): H 9.559 9.559 8.984 0.575 RESID 27 (Y): N 121.371 121.371 123.945 -2.574 RESID 27 (Y): HA 6.190 6.190 5.589 0.601 RESID 27 (Y): C 173.963 173.963 173.316 0.647 RESID 27 (Y): CA 54.669 54.669 54.896 -0.227 RESID 27 (Y): CB 41.698 41.698 41.062 0.636 RESID 27 (Y): H 9.378 9.378 9.134 0.244 RESID 28 (N): N 121.991 121.991 119.458 2.533 RESID 28 (N): HA 3.768 3.768 4.155 -0.387 RESID 28 (N): C 174.352 174.352 176.532 -2.180 RESID 28 (N): CA 55.120 55.120 52.472 2.648 RESID 28 (N): CB 41.446 41.446 39.728 1.718 RESID 28 (N): H 8.466 8.466 8.268 0.198 RESID 29 (R): N 121.103 121.103 125.660 -4.557 RESID 29 (R): HA 3.861 3.861 4.115 -0.254 RESID 29 (R): C 173.635 173.635 177.580 -3.945 RESID 29 (R): CA 59.293 59.293 57.049 2.244 RESID 29 (R): CB 30.399 30.399 29.780 0.619 RESID 29 (R): H 7.756 7.756 8.276 -0.520 RESID 30 (V): N 118.412 118.412 117.273 1.139 RESID 30 (V): HA 3.944 3.944 3.761 0.183 RESID 30 (V): C 176.199 176.199 175.790 0.409 RESID 30 (V): CA 62.577 62.577 63.818 -1.241 RESID 30 (V): CB 30.222 30.222 32.257 -2.034 RESID 30 (V): H 8.976 8.976 7.769 1.207 RESID 31 (L): N 125.418 125.418 114.878 10.540 RESID 31 (L): HA 4.485 4.485 4.022 0.463 RESID 31 (L): C 179.123 179.123 176.497 2.626 RESID 31 (L): CA 54.025 54.025 55.496 -1.471 RESID 31 (L): CB 45.581 45.581 41.468 4.112 RESID 31 (L): H 8.856 8.856 7.446 1.410 RESID 32 (S): N 116.890 116.890 115.406 1.484 RESID 32 (S): HA 5.365 5.365 4.832 0.533 RESID 32 (S): CA 57.269 57.269 55.695 1.574 RESID 32 (S): CB 62.213 62.213 64.388 -2.175 RESID 32 (S): H 9.307 9.307 8.357 0.950 RESID 33 (P): HA 3.880 3.880 4.473 -0.593 RESID 33 (P): C 175.137 175.137 177.592 -2.455 RESID 33 (P): CA 65.285 65.285 64.272 1.013 RESID 33 (P): CB 32.031 32.031 31.631 0.400 RESID 34 (R): N 110.279 110.279 119.713 -9.434 RESID 34 (R): HA 4.492 4.492 4.246 0.246 RESID 34 (R): C 176.844 176.844 177.154 -0.310 RESID 34 (R): CA 54.436 54.436 55.787 -1.351 RESID 34 (R): CB 30.584 30.584 30.340 0.244 RESID 34 (R): H 7.257 7.257 7.800 -0.543 RESID 35 (G): N 110.288 110.288 105.954 4.334 RESID 35 (G): C 173.336 173.336 173.937 -0.601 RESID 35 (G): CA 47.030 47.030 44.871 2.159 RESID 35 (G): H 8.589 8.589 7.873 0.716 RESID 36 (E): N 116.838 116.838 118.347 -1.509 RESID 36 (E): HA 4.348 4.348 4.595 -0.247 RESID 36 (E): C 176.915 176.915 175.667 1.248 RESID 36 (E): CA 54.907 54.907 53.938 0.969 RESID 36 (E): CB 30.415 30.415 33.073 -2.658 RESID 36 (E): H 7.769 7.769 7.632 0.137 RESID 37 (K): N 123.775 123.775 119.751 4.024 RESID 37 (K): HA 4.423 4.423 4.143 0.280 RESID 37 (K): C 176.067 176.067 175.643 0.424 RESID 37 (K): CA 56.901 56.901 57.713 -0.812 RESID 37 (K): CB 33.674 33.674 32.880 0.794 RESID 37 (K): H 8.667 8.667 8.622 0.045 RESID 38 (L): N 126.658 126.658 122.865 3.793 RESID 38 (L): HA 4.227 4.227 4.842 -0.615 RESID 38 (L): C 174.332 174.332 175.168 -0.836 RESID 38 (L): CA 53.343 53.343 53.903 -0.560 RESID 38 (L): CB 41.651 41.651 43.107 -1.456 RESID 38 (L): H 10.455 10.455 8.768 1.687 RESID 39 (A): N 127.018 127.018 125.409 1.609 RESID 39 (A): HA 5.229 5.229 5.283 -0.054 RESID 39 (A): C 178.694 178.694 176.130 2.564 RESID 39 (A): CA 50.225 50.225 50.518 -0.293 RESID 39 (A): CB 21.349 21.349 20.657 0.692 RESID 39 (A): H 8.773 8.773 8.528 0.245 RESID 40 (L): N 126.771 126.771 122.766 4.005 RESID 40 (L): HA 4.354 4.354 4.537 -0.183 RESID 40 (L): C 178.309 178.309 176.649 1.660 RESID 40 (L): CA 56.845 56.845 56.017 0.828 RESID 40 (L): CB 43.323 43.323 43.101 0.222 RESID 40 (L): H 9.665 9.665 8.626 1.039 RESID 41 (T): N 126.578 126.578 124.217 2.361 RESID 41 (T): HA 4.916 4.916 5.218 -0.302 RESID 41 (T): C 172.547 172.547 173.438 -0.891 RESID 41 (T): CA 63.253 63.253 61.377 1.876 RESID 41 (T): CB 71.832 71.832 70.584 1.248 RESID 41 (T): H 9.802 9.802 9.086 0.716 RESID 42 (Y): N 130.506 130.506 129.803 0.703 RESID 42 (Y): HA 5.102 5.102 4.570 0.532 RESID 42 (Y): CA 53.986 53.986 57.818 -3.832 RESID 42 (Y): CB 39.155 39.155 39.460 -0.305 RESID 42 (Y): H 9.428 9.428 8.655 0.773 RESID 43 (P): HA 4.490 4.490 4.407 0.083 RESID 43 (P): CA 63.573 63.573 63.041 0.532 RESID 43 (P): CB 32.644 32.644 32.650 -0.006 RESID 44 (G): N 113.736 113.736 107.209 6.527 RESID 44 (G): C 171.790 171.790 173.308 -1.518 RESID 44 (G): CA 45.716 45.716 45.237 0.479 RESID 44 (G): H 8.337 8.337 7.800 0.537 RESID 45 (R): N 113.899 113.899 116.579 -2.680 RESID 45 (R): HA 4.576 4.576 4.551 0.025 RESID 45 (R): C 175.151 175.151 173.692 1.459 RESID 45 (R): CA 54.165 54.165 53.980 0.185 RESID 45 (R): CB 33.219 33.219 31.799 1.420 RESID 45 (R): H 6.463 6.463 7.345 -0.882 RESID 46 (Q): N 119.000 119.000 118.698 0.302 RESID 46 (Q): HA 4.449 4.449 4.461 -0.012 RESID 46 (Q): C 177.282 177.282 176.606 0.676 RESID 46 (Q): CA 56.613 56.613 55.100 1.513 RESID 46 (Q): CB 30.496 30.496 29.440 1.056 RESID 46 (Q): H 8.683 8.683 8.519 0.164 RESID 47 (R): N 113.526 113.526 117.061 -3.535 RESID 47 (R): HA 3.530 3.530 4.075 -0.545 RESID 47 (R): C 174.130 174.130 175.222 -1.092 RESID 47 (R): CA 58.816 58.816 57.052 1.764 RESID 47 (R): CB 29.070 29.070 27.152 1.918 RESID 47 (R): H 9.677 9.677 8.667 1.010 RESID 48 (T): N 114.672 114.672 114.858 -0.186 RESID 48 (T): HA 4.938 4.938 4.731 0.207 RESID 48 (T): CA 59.987 59.987 59.633 0.354 RESID 48 (T): CB 71.947 71.947 70.869 1.078 RESID 48 (T): H 8.104 8.104 7.548 0.556 RESID 49 (P): HA 4.368 4.368 4.538 -0.170 RESID 49 (P): C 175.651 175.651 176.291 -0.640 RESID 49 (P): CA 64.181 64.181 63.334 0.847 RESID 49 (P): CB 32.697 32.697 32.215 0.482 RESID 50 (V): N 122.562 122.562 120.845 1.717 RESID 50 (V): HA 3.947 3.947 4.244 -0.297 RESID 50 (V): C 174.493 174.493 175.610 -1.117 RESID 50 (V): CA 63.811 63.811 61.064 2.747 RESID 50 (V): CB 32.168 32.168 34.683 -2.515 RESID 50 (V): H 8.123 8.123 8.280 -0.157 RESID 51 (T): N 113.549 113.549 118.611 -5.062 RESID 51 (T): HA 5.372 5.372 4.903 0.469 RESID 51 (T): C 174.841 174.841 173.014 1.827 RESID 51 (T): CA 59.196 59.196 60.731 -1.535 RESID 51 (T): CB 72.703 72.703 72.089 0.614 RESID 51 (T): H 7.057 7.057 8.107 -1.050 RESID 52 (V): N 107.374 107.374 116.025 -8.651 RESID 52 (V): HA 5.514 5.514 5.264 0.250 RESID 52 (V): C 175.697 175.697 173.902 1.795 RESID 52 (V): CA 58.472 58.472 59.522 -1.050 RESID 52 (V): CB 34.774 34.774 34.978 -0.204 RESID 52 (V): H 8.062 8.062 8.534 -0.472 RESID 53 (S): N 114.662 114.662 118.082 -3.420 RESID 53 (S): HA 4.690 4.690 5.061 -0.371 RESID 53 (S): CA 56.828 56.828 56.210 0.618 RESID 53 (S): CB 64.789 64.789 65.796 -1.007 RESID 53 (S): H 8.681 8.681 9.240 -0.559 RESID 54 (P): HA 4.776 4.776 4.810 -0.034 RESID 54 (P): C 177.724 177.724 176.471 1.253 RESID 54 (P): CA 63.425 63.425 62.670 0.755 RESID 54 (P): CB 32.097 32.097 32.072 0.025 RESID 55 (L): N 128.655 128.655 123.642 5.013 RESID 55 (L): HA 4.527 4.527 4.270 0.257 RESID 55 (L): C 178.696 178.696 176.903 1.793 RESID 55 (L): CA 56.246 56.246 55.883 0.363 RESID 55 (L): CB 43.606 43.606 42.654 0.952 RESID 55 (L): H 8.675 8.675 7.972 0.703 RESID 56 (D): N 126.651 126.651 124.364 2.287 RESID 56 (D): HA 4.709 4.709 4.721 -0.012 RESID 56 (D): C 177.729 177.729 176.479 1.250 RESID 56 (D): CA 53.623 53.623 53.778 -0.155 RESID 56 (D): CB 41.632 41.632 41.508 0.124 RESID 56 (D): H 9.683 9.683 8.389 1.294 RESID 57 (G): N 109.299 109.299 108.029 1.270 RESID 57 (G): C 174.558 174.558 174.276 0.282 RESID 57 (G): CA 45.955 45.955 45.451 0.504 RESID 57 (G): H 8.157 8.157 8.262 -0.105 RESID 58 (S): N 116.740 116.740 115.560 1.180 RESID 58 (S): HA 4.288 4.288 4.583 -0.295 RESID 58 (S): C 177.252 177.252 176.233 1.019 RESID 58 (S): CA 58.737 58.737 56.446 2.291 RESID 58 (S): CB 64.576 64.576 64.074 0.502 RESID 58 (S): H 8.328 8.328 7.774 0.554 RESID 59 (S): N 119.768 119.768 121.891 -2.123 RESID 59 (S): HA 4.046 4.046 4.140 -0.094 RESID 59 (S): C 176.671 176.671 175.735 0.936 RESID 59 (S): CA 61.691 61.691 60.062 1.629 RESID 59 (S): CB 63.154 63.154 62.854 0.300 RESID 59 (S): H 9.020 9.020 8.858 0.162 RESID 60 (E): N 119.133 119.133 121.011 -1.878 RESID 60 (E): HA 4.186 4.186 4.007 0.179 RESID 60 (E): C 177.435 177.435 177.568 -0.133 RESID 60 (E): CA 60.033 60.033 58.401 1.632 RESID 60 (E): CB 28.226 28.226 29.718 -1.492 RESID 60 (E): H 8.832 8.832 7.460 1.372 RESID 61 (Q): N 118.818 118.818 115.185 3.633 RESID 61 (Q): HA 5.177 5.177 4.987 0.190 RESID 61 (Q): C 173.254 173.254 174.959 -1.705 RESID 61 (Q): CA 54.373 54.373 54.870 -0.497 RESID 61 (Q): CB 27.922 27.922 29.980 -2.058 RESID 61 (Q): H 7.648 7.648 7.718 -0.070 RESID 62 (A): N 122.562 122.562 122.034 0.528 RESID 62 (A): HA 5.064 5.064 4.544 0.520 RESID 62 (A): C 176.637 176.637 175.324 1.313 RESID 62 (A): CA 51.179 51.179 51.115 0.064 RESID 62 (A): CB 20.595 20.595 21.207 -0.612 RESID 62 (A): H 7.315 7.315 6.839 0.476 RESID 63 (W): N 124.787 124.787 120.671 4.116 RESID 63 (W): HA 4.964 4.964 5.378 -0.414 RESID 63 (W): C 174.351 174.351 175.386 -1.035 RESID 63 (W): CA 55.902 55.902 55.938 -0.036 RESID 63 (W): CB 32.117 32.117 33.820 -1.703 RESID 63 (W): H 9.544 9.544 9.110 0.434 RESID 64 (I): N 122.482 122.482 119.231 3.251 RESID 64 (I): HA 4.694 4.694 4.977 -0.283 RESID 64 (I): C 177.078 177.078 174.302 2.776 RESID 64 (I): CA 61.031 61.031 60.579 0.452 RESID 64 (I): CB 40.369 40.369 41.263 -0.894 RESID 64 (I): H 10.235 10.235 9.447 0.788 RESID 65 (L): N 132.183 132.183 128.879 3.304 RESID 65 (L): HA 5.465 5.465 5.514 -0.049 RESID 65 (L): C 177.048 177.048 174.459 2.589 RESID 65 (L): CA 54.349 54.349 53.845 0.504 RESID 65 (L): CB 42.344 42.344 46.091 -3.747 RESID 65 (L): H 9.432 9.432 9.296 0.136 RESID 66 (R): N 120.807 120.807 125.880 -5.073 RESID 66 (R): HA 4.888 4.888 4.942 -0.054 RESID 66 (R): C 175.275 175.275 174.454 0.821 RESID 66 (R): CA 55.055 55.055 54.469 0.586 RESID 66 (R): CB 32.991 32.991 34.348 -1.357 RESID 66 (R): H 8.491 8.491 8.565 -0.074 RESID 67 (S): N 119.709 119.709 117.913 1.796 RESID 67 (S): HA 3.186 3.186 3.430 -0.244 RESID 67 (S): C 174.508 174.508 173.646 0.862 RESID 67 (S): CA 58.521 58.521 58.887 -0.366 RESID 67 (S): CB 62.590 62.590 63.215 -0.625 RESID 67 (S): H 8.557 8.557 8.677 -0.120 RESID 68 (Y): N 131.011 131.011 127.698 3.313 RESID 68 (Y): HA 4.448 4.448 4.635 -0.187 RESID 68 (Y): C 174.687 174.687 174.792 -0.105 RESID 68 (Y): CA 59.765 59.765 58.915 0.850 RESID 68 (Y): CB 38.988 38.988 40.835 -1.847 RESID 68 (Y): H 8.531 8.531 8.639 -0.108 RESID 69 (D): N 117.066 117.066 119.993 -2.927 RESID 69 (D): HA 4.625 4.625 4.884 -0.259 RESID 69 (D): C 176.455 176.455 175.978 0.477 RESID 69 (D): CA 53.091 53.091 53.866 -0.775 RESID 69 (D): CB 42.147 42.147 42.803 -0.656 RESID 69 (D): H 7.122 7.122 7.611 -0.489 RESID 70 (S): N 122.869 122.869 119.548 3.321 RESID 70 (S): HA 4.270 4.270 4.090 0.180 RESID 70 (S): C 177.010 177.010 175.859 1.151 RESID 70 (S): CA 60.837 60.837 61.015 -0.178 RESID 70 (S): CB 62.722 62.722 63.233 -0.511 RESID 70 (S): H 8.757 8.757 8.737 0.020 RESID 71 (N): N 119.873 119.873 119.249 0.624 RESID 71 (N): HA 4.571 4.571 4.607 -0.036 RESID 71 (N): C 176.226 176.226 175.926 0.300 RESID 71 (N): CA 55.714 55.714 55.353 0.360 RESID 71 (N): CB 38.641 38.641 38.526 0.115 RESID 71 (N): H 8.342 8.342 8.638 -0.296 RESID 72 (S): N 112.202 112.202 113.502 -1.300 RESID 72 (S): HA 4.567 4.567 4.740 -0.173 RESID 72 (S): C 173.789 173.789 173.300 0.489 RESID 72 (S): CA 57.816 57.816 57.566 0.250 RESID 72 (S): CB 63.935 63.935 64.382 -0.447 RESID 72 (S): H 7.560 7.560 7.785 -0.225 RESID 73 (N): N 117.437 117.437 118.671 -1.234 RESID 73 (N): HA 4.534 4.534 4.372 0.162 RESID 73 (N): C 173.647 173.647 174.144 -0.497 RESID 73 (N): CA 54.523 54.523 54.513 0.010 RESID 73 (N): CB 37.213 37.213 36.865 0.348 RESID 73 (N): H 7.940 7.940 7.885 0.055 RESID 74 (T): N 104.227 104.227 108.516 -4.289 RESID 74 (T): HA 5.477 5.477 4.894 0.583 RESID 74 (T): C 176.824 176.824 173.878 2.946 RESID 74 (T): CA 59.768 59.768 61.434 -1.666 RESID 74 (T): CB 71.985 71.985 70.245 1.740 RESID 74 (T): H 7.737 7.737 7.796 -0.059 RESID 75 (W): N 124.636 124.636 123.388 1.248 RESID 75 (W): HA 5.207 5.207 5.440 -0.233 RESID 75 (W): C 175.876 175.876 176.316 -0.440 RESID 75 (W): CA 57.606 57.606 56.191 1.415 RESID 75 (W): CB 33.516 33.516 33.446 0.070 RESID 75 (W): H 9.442 9.442 9.084 0.358 RESID 76 (T): N 110.544 110.544 114.937 -4.393 RESID 76 (T): HA 5.129 5.129 5.041 0.088 RESID 76 (T): C 174.506 174.506 174.586 -0.080 RESID 76 (T): CA 60.561 60.561 61.515 -0.954 RESID 76 (T): CB 71.688 71.688 69.983 1.706 RESID 76 (T): H 9.415 9.415 9.374 0.041 RESID 77 (I): N 121.567 121.567 124.814 -3.247 RESID 77 (I): HA 5.139 5.139 5.198 -0.059 RESID 77 (I): C 176.148 176.148 174.924 1.224 RESID 77 (I): CA 61.708 61.708 59.844 1.864 RESID 77 (I): CB 40.987 40.987 39.285 1.702 RESID 77 (I): H 9.255 9.255 8.297 0.958 RESID 78 (S): N 122.269 122.269 122.159 0.110 RESID 78 (S): HA 5.601 5.601 5.223 0.378 RESID 78 (S): CA 55.835 55.835 55.692 0.143 RESID 78 (S): CB 65.858 65.858 66.299 -0.440 RESID 78 (S): H 9.226 9.226 8.693 0.533 RESID 79 (P): HA 3.864 3.864 4.255 -0.391 RESID 79 (P): C 178.175 178.175 176.427 1.748 RESID 79 (P): CA 62.884 62.884 62.337 0.547 RESID 79 (P): CB 30.272 30.272 32.094 -1.822 RESID 80 (V): N 121.906 121.906 120.394 1.512 RESID 80 (V): HA 3.581 3.581 3.749 -0.168 RESID 80 (V): C 177.751 177.751 177.432 0.319 RESID 80 (V): CA 66.067 66.067 65.078 0.989 RESID 80 (V): CB 31.485 31.485 31.475 0.010 RESID 80 (V): H 7.328 7.328 8.120 -0.792 RESID 81 (G): N 104.643 104.643 107.210 -2.567 RESID 81 (G): C 174.979 174.979 174.541 0.438 RESID 81 (G): CA 45.088 45.088 45.753 -0.665 RESID 81 (G): H 8.949 8.949 8.110 0.839 RESID 82 (S): N 111.865 111.865 115.735 -3.870 RESID 82 (S): HA 4.646 4.646 4.746 -0.100 RESID 82 (S): CA 55.441 55.441 55.157 0.284 RESID 82 (S): CB 62.277 62.277 63.668 -1.391 RESID 82 (S): H 6.968 6.968 7.178 -0.210 RESID 83 (P): HA 4.347 4.347 4.542 -0.195 RESID 83 (P): C 176.660 176.660 176.448 0.212 RESID 83 (P): CA 65.203 65.203 64.360 0.843 RESID 83 (P): CB 32.819 32.819 31.785 1.034 RESID 84 (N): N 116.542 116.542 116.283 0.259 RESID 84 (N): HA 5.001 5.001 4.696 0.305 RESID 84 (N): C 175.825 175.825 175.008 0.817 RESID 84 (N): CA 52.891 52.891 53.836 -0.945 RESID 84 (N): CB 38.744 38.744 38.054 0.690 RESID 84 (N): H 8.502 8.502 8.450 0.052 RESID 85 (S): N 114.633 114.633 112.645 1.988 RESID 85 (S): HA 4.624 4.624 4.956 -0.332 RESID 85 (S): C 172.963 172.963 172.367 0.596 RESID 85 (S): CA 59.210 59.210 57.153 2.057 RESID 85 (S): CB 64.697 64.697 66.388 -1.691 RESID 85 (S): H 7.980 7.980 7.648 0.332 RESID 86 (Q): N 119.016 119.016 118.054 0.962 RESID 86 (Q): HA 5.446 5.446 5.150 0.296 RESID 86 (Q): CA 54.452 54.452 54.855 -0.404 RESID 86 (Q): CB 34.398 34.398 33.807 0.591 RESID 86 (Q): H 9.399 9.399 8.974 0.425 RESID 87 (I): N 119.691 119.691 120.257 -0.566 RESID 87 (I): HA 4.575 4.575 5.250 -0.675 RESID 87 (I): C 176.505 176.505 175.950 0.555 RESID 87 (I): CA 63.494 63.494 58.705 4.789 RESID 87 (I): CB 38.197 38.197 39.274 -1.077 RESID 87 (I): H 8.970 8.970 8.537 0.433 RESID 88 (G): N 118.378 118.378 114.590 3.788 RESID 88 (G): C 171.397 171.397 171.641 -0.244 RESID 88 (G): CA 43.604 43.604 45.189 -1.585 RESID 88 (G): H 9.752 9.752 9.001 0.751 RESID 89 (W): N 122.749 122.749 122.028 0.721 RESID 89 (W): HA 4.598 4.598 5.418 -0.820 RESID 89 (W): C 175.924 175.924 174.769 1.155 RESID 89 (W): CA 56.283 56.283 55.977 0.306 RESID 89 (W): CB 30.086 30.086 32.448 -2.362 RESID 89 (W): H 8.215 8.215 8.204 0.011 RESID 90 (G): N 116.305 116.305 110.567 5.738 RESID 90 (G): C 173.725 173.725 172.382 1.343 RESID 90 (G): CA 45.055 45.055 44.509 0.546 RESID 90 (G): H 8.922 8.922 8.182 0.740 RESID 91 (A): N 123.795 123.795 122.007 1.788 RESID 91 (A): HA 4.243 4.243 4.156 0.087 RESID 91 (A): C 178.510 178.510 178.923 -0.413 RESID 91 (A): CA 53.490 53.490 53.448 0.042 RESID 91 (A): CB 18.409 18.409 18.774 -0.365 RESID 91 (A): H 8.367 8.367 8.142 0.225 RESID 92 (G): N 108.871 108.871 112.708 -3.837 RESID 92 (G): C 174.528 174.528 174.836 -0.308 RESID 92 (G): CA 45.258 45.258 44.711 0.547 RESID 92 (G): H 8.776 8.776 8.612 0.164 RESID 93 (N): N 114.921 114.921 117.535 -2.614 RESID 93 (N): HA 4.449 4.449 4.766 -0.317 RESID 93 (N): C 172.774 172.774 173.758 -0.984 RESID 93 (N): CA 54.973 54.973 54.237 0.736 RESID 93 (N): CB 36.329 36.329 37.177 -0.848 RESID 93 (N): H 8.647 8.647 8.316 0.331 RESID 94 (V): N 112.437 112.437 119.028 -6.591 RESID 94 (V): HA 5.065 5.065 4.650 0.415 RESID 94 (V): CA 56.915 56.915 58.105 -1.190 RESID 94 (V): CB 34.155 34.155 36.071 -1.915 RESID 94 (V): H 6.989 6.989 7.526 -0.537 RESID 95 (P): HA 4.928 4.928 4.930 -0.002 RESID 95 (P): C 176.041 176.041 175.835 0.206 RESID 95 (P): CA 61.201 61.201 62.528 -1.327 RESID 95 (P): CB 30.725 30.725 31.549 -0.824 RESID 96 (V): N 113.564 113.564 115.714 -2.150 RESID 96 (V): HA 4.735 4.735 4.970 -0.235 RESID 96 (V): C 173.656 173.656 175.034 -1.378 RESID 96 (V): CA 58.853 58.853 58.920 -0.067 RESID 96 (V): CB 37.153 37.153 35.818 1.335 RESID 96 (V): H 8.199 8.199 8.765 -0.566 RESID 97 (V): N 122.328 122.328 122.528 -0.200 RESID 97 (V): HA 4.631 4.631 4.691 -0.060 RESID 97 (V): C 174.776 174.776 175.707 -0.931 RESID 97 (V): CA 63.657 63.657 63.362 0.295 RESID 97 (V): CB 31.128 31.128 31.933 -0.805 RESID 97 (V): H 8.957 8.957 8.175 0.782 RESID 98 (L): N 130.258 130.258 126.084 4.174 RESID 98 (L): HA 5.050 5.050 4.930 0.120 RESID 98 (L): CA 52.823 52.823 51.586 1.237 RESID 98 (L): CB 46.118 46.118 45.209 0.909 RESID 98 (L): H 9.245 9.245 9.134 0.111 RESID 99 (P): HA 4.779 4.779 4.784 -0.005 RESID 99 (P): CA 61.489 61.489 61.044 0.445 RESID 99 (P): CB 30.454 30.454 31.123 -0.669 RESID 100 (P): HA 3.985 3.985 4.658 -0.673 RESID 100 (P): C 177.309 177.309 175.814 1.495 RESID 100 (P): CA 63.824 63.824 63.043 0.781 RESID 100 (P): CB 32.105 32.105 32.121 -0.016 RESID 101 (N): N 119.284 119.284 126.162 -6.878 RESID 101 (N): HA 4.542 4.542 4.664 -0.122 RESID 101 (N): C 171.920 171.920 174.051 -2.131 RESID 101 (N): CA 53.200 53.200 53.822 -0.622 RESID 101 (N): CB 37.625 37.625 39.621 -1.996 RESID 101 (N): H 7.273 7.273 9.358 -2.085 RESID 102 (N): N 115.674 115.674 116.592 -0.918 RESID 102 (N): HA 3.918 3.918 4.682 -0.764 RESID 102 (N): C 173.264 173.264 174.200 -0.936 RESID 102 (N): CA 54.039 54.039 52.793 1.246 RESID 102 (N): CB 36.982 36.982 38.306 -1.323 RESID 102 (N): H 8.197 8.197 7.783 0.414 RESID 103 (Y): N 118.775 118.775 120.841 -2.066 RESID 103 (Y): HA 4.485 4.485 4.362 0.123 RESID 103 (Y): C 175.248 175.248 175.330 -0.082 RESID 103 (Y): CA 57.490 57.490 59.722 -2.232 RESID 103 (Y): CB 37.532 37.532 38.487 -0.955 RESID 103 (Y): H 7.745 7.745 7.450 0.295 RESID 104 (V): N 116.205 116.205 114.548 1.657 RESID 104 (V): HA 4.977 4.977 5.019 -0.042 RESID 104 (V): C 174.361 174.361 173.765 0.596 RESID 104 (V): CA 58.251 58.251 59.570 -1.319 RESID 104 (V): CB 35.543 35.543 35.657 -0.114 RESID 104 (V): H 7.498 7.498 7.950 -0.452 RESID 105 (W): N 119.557 119.557 120.049 -0.492 RESID 105 (W): HA 4.875 4.875 5.140 -0.265 RESID 105 (W): C 175.526 175.526 176.318 -0.792 RESID 105 (W): CA 54.884 54.884 55.479 -0.595 RESID 105 (W): CB 32.539 32.539 32.511 0.028 RESID 105 (W): H 8.926 8.926 8.916 0.010 RESID 106 (T): N 120.480 120.480 120.271 0.209 RESID 106 (T): HA 4.966 4.966 4.839 0.127 RESID 106 (T): C 174.177 174.177 173.996 0.181 RESID 106 (T): CA 62.091 62.091 63.784 -1.693 RESID 106 (T): CB 69.649 69.649 69.252 0.397 RESID 106 (T): H 9.525 9.525 9.198 0.327 RESID 107 (L): N 127.146 127.146 128.816 -1.670 RESID 107 (L): HA 4.827 4.827 5.254 -0.427 RESID 107 (L): CA 53.709 53.709 53.373 0.336 RESID 107 (L): CB 41.523 41.523 44.502 -2.979 RESID 107 (L): H 7.591 7.591 8.739 -1.148 RESID 108 (T): N 119.928 119.928 119.174 0.754 RESID 108 (T): HA 4.411 4.411 4.699 -0.288 RESID 108 (T): C 173.319 173.319 173.142 0.177 RESID 108 (T): CA 62.243 62.243 61.152 1.091 RESID 108 (T): CB 70.138 70.138 71.547 -1.409 RESID 108 (T): H 8.141 8.141 8.759 -0.618 RESID 109 (L): N 130.557 130.557 129.994 0.563 RESID 109 (L): HA 3.545 3.545 3.909 -0.364 RESID 109 (L): C 175.217 175.217 176.745 -1.528 RESID 109 (L): CA 55.286 55.286 55.462 -0.176 RESID 109 (L): CB 40.606 40.606 41.644 -1.038 RESID 109 (L): H 8.924 8.924 8.738 0.186 RESID 110 (T): N 120.160 120.160 116.959 3.201 RESID 110 (T): HA 4.911 4.911 4.657 0.254 RESID 110 (T): CA 60.141 60.141 60.372 -0.231 RESID 110 (T): CB 72.785 72.785 70.736 2.049 RESID 110 (T): H 7.677 7.677 8.511 -0.834 RESID 111 (S): HA 4.204 4.204 4.214 -0.010 RESID 111 (S): C 174.755 174.755 174.845 -0.090 RESID 111 (S): CA 60.710 60.710 60.025 0.685 RESID 111 (S): CB 62.660 62.660 62.835 -0.175 RESID 112 (G): N 107.313 107.313 106.113 1.200 RESID 112 (G): C 173.023 173.023 172.868 0.155 RESID 112 (G): CA 44.150 44.150 45.146 -0.996 RESID 112 (G): H 8.249 8.249 7.369 0.880 RESID 113 (G): N 105.618 105.618 107.847 -2.229 RESID 113 (G): C 175.844 175.844 171.844 4.000 RESID 113 (G): CA 42.759 42.759 45.966 -3.207 RESID 113 (G): H 7.444 7.444 7.500 -0.056 RESID 114 (Y): N 121.548 121.548 118.538 3.010 RESID 114 (Y): HA 4.852 4.852 5.479 -0.627 RESID 114 (Y): C 175.605 175.605 174.231 1.374 RESID 114 (Y): CA 61.263 61.263 56.451 4.812 RESID 114 (Y): CB 38.933 38.933 43.534 -4.601 RESID 114 (Y): H 9.677 9.677 8.954 0.723 RESID 115 (N): N 123.274 123.274 117.598 5.676 RESID 115 (N): HA 5.098 5.098 5.193 -0.095 RESID 115 (N): C 174.355 174.355 173.077 1.278 RESID 115 (N): CA 51.046 51.046 52.409 -1.363 RESID 115 (N): CB 40.349 40.349 42.661 -2.312 RESID 115 (N): H 9.350 9.350 8.839 0.511 RESID 116 (I): N 130.611 130.611 122.682 7.929 RESID 116 (I): HA 4.239 4.239 4.662 -0.423 RESID 116 (I): C 173.998 173.998 173.855 0.143 RESID 116 (I): CA 62.199 62.199 60.201 1.998 RESID 116 (I): CB 37.100 37.100 39.466 -2.366 RESID 116 (I): H 9.473 9.473 8.652 0.821 RESID 117 (Q): N 121.633 121.633 124.966 -3.333 RESID 117 (Q): HA 5.935 5.935 5.058 0.877 RESID 117 (Q): C 177.902 177.902 175.871 2.031 RESID 117 (Q): CA 53.320 53.320 53.881 -0.561 RESID 117 (Q): CB 37.457 37.457 33.544 3.913 RESID 117 (Q): H 8.781 8.781 8.903 -0.122 RESID 118 (D): N 116.836 116.836 120.444 -3.608 RESID 118 (D): HA 4.783 4.783 3.967 0.816 RESID 118 (D): C 178.084 178.084 177.023 1.061 RESID 118 (D): CA 54.770 54.770 56.320 -1.550 RESID 118 (D): CB 40.368 40.368 41.165 -0.797 RESID 118 (D): H 9.330 9.330 8.796 0.534 RESID 119 (G): N 111.037 111.037 108.054 2.983 RESID 119 (G): C 174.196 174.196 175.133 -0.937 RESID 119 (G): CA 46.976 46.976 44.925 2.051 RESID 119 (G): H 8.986 8.986 8.309 0.677 RESID 120 (K): N 114.809 114.809 121.212 -6.403 RESID 120 (K): HA 4.349 4.349 4.362 -0.013 RESID 120 (K): C 175.174 175.174 177.019 -1.845 RESID 120 (K): CA 55.933 55.933 55.442 0.491 RESID 120 (K): CB 32.476 32.476 32.387 0.089 RESID 120 (K): H 7.045 7.045 8.669 -1.624 RESID 121 (R): N 116.291 116.291 112.549 3.742 RESID 121 (R): HA 3.586 3.586 4.026 -0.440 RESID 121 (R): C 175.097 175.097 176.926 -1.829 RESID 121 (R): CA 58.069 58.069 57.259 0.810 RESID 121 (R): CB 26.623 26.623 26.635 -0.012 RESID 121 (R): H 7.683 7.683 8.178 -0.495 RESID 122 (T): N 113.730 113.730 109.076 4.654 RESID 122 (T): HA 4.540 4.540 4.250 0.290 RESID 122 (T): C 175.302 175.302 174.590 0.712 RESID 122 (T): CA 62.871 62.871 64.417 -1.546 RESID 122 (T): CB 71.552 71.552 70.133 1.419 RESID 122 (T): H 11.059 11.059 8.142 2.917 RESID 123 (V): N 118.350 118.350 113.801 4.549 RESID 123 (V): HA 4.810 4.810 4.623 0.187 RESID 123 (V): C 174.730 174.730 173.657 1.073 RESID 123 (V): CA 60.311 60.311 59.507 0.804 RESID 123 (V): CB 37.082 37.082 34.672 2.410 RESID 123 (V): H 8.181 8.181 7.414 0.767 RESID 124 (S): N 113.053 113.053 114.446 -1.393 RESID 124 (S): HA 5.820 5.820 5.293 0.527 RESID 124 (S): C 175.521 175.521 173.828 1.693 RESID 124 (S): CA 58.087 58.087 56.635 1.452 RESID 124 (S): CB 67.405 67.405 65.904 1.501 RESID 124 (S): H 9.138 9.138 8.678 0.460 RESID 125 (W): N 124.900 124.900 124.330 0.570 RESID 125 (W): HA 5.610 5.610 4.923 0.687 RESID 125 (W): C 178.114 178.114 177.396 0.718 RESID 125 (W): CA 55.474 55.474 56.297 -0.823 RESID 125 (W): CB 30.023 30.023 29.011 1.012 RESID 125 (W): H 8.843 8.843 8.003 0.840 RESID 126 (S): N 119.243 119.243 113.863 5.380 RESID 126 (S): HA 5.443 5.443 5.347 0.096 RESID 126 (S): C 171.668 171.668 172.847 -1.179 RESID 126 (S): CA 58.696 58.696 57.214 1.482 RESID 126 (S): CB 66.176 66.176 66.310 -0.134 RESID 126 (S): H 9.835 9.835 9.268 0.567 RESID 127 (L): N 113.708 113.708 117.836 -4.128 RESID 127 (L): HA 5.155 5.155 4.692 0.463 RESID 127 (L): C 176.563 176.563 176.653 -0.090 RESID 127 (L): CA 52.645 52.645 53.431 -0.786 RESID 127 (L): CB 43.696 43.696 45.550 -1.854 RESID 127 (L): H 6.559 6.559 8.316 -1.757 RESID 128 (N): N 121.739 121.739 119.064 2.675 RESID 128 (N): HA 4.689 4.689 4.977 -0.288 RESID 128 (N): C 175.452 175.452 175.336 0.116 RESID 128 (N): CA 56.007 56.007 54.962 1.046 RESID 128 (N): CB 39.291 39.291 40.411 -1.120 RESID 128 (N): H 8.662 8.662 9.377 -0.716 RESID 129 (N): N 119.586 119.586 116.410 3.176 RESID 129 (N): HA 4.997 4.997 4.906 0.091 RESID 129 (N): C 175.900 175.900 174.809 1.091 RESID 129 (N): CA 54.233 54.233 53.430 0.803 RESID 129 (N): CB 41.256 41.256 41.113 0.143 RESID 129 (N): H 10.962 10.962 8.790 2.172 RESID 130 (A): N 128.292 128.292 121.992 6.300 RESID 130 (A): HA 3.570 3.570 4.001 -0.431 RESID 130 (A): C 172.620 172.620 176.454 -3.834 RESID 130 (A): CA 52.639 52.639 53.454 -0.815 RESID 130 (A): CB 16.100 16.100 17.013 -0.913 RESID 130 (A): H 10.629 10.629 8.692 1.937 RESID 131 (T): N 105.584 105.584 108.876 -3.292 RESID 131 (T): HA 4.462 4.462 4.240 0.222 RESID 131 (T): C 173.552 173.552 175.055 -1.503 RESID 131 (T): CA 58.338 58.338 60.427 -2.089 RESID 131 (T): CB 71.569 71.569 69.540 2.029 RESID 131 (T): H 7.092 7.092 7.700 -0.608 RESID 132 (A): N 121.773 121.773 126.209 -4.436 RESID 132 (A): HA 3.749 3.749 3.994 -0.245 RESID 132 (A): C 178.819 178.819 178.065 0.754 RESID 132 (A): CA 54.284 54.284 53.048 1.236 RESID 132 (A): CB 18.227 18.227 18.603 -0.376 RESID 132 (A): H 8.952 8.952 8.599 0.353 RESID 133 (G): N 113.965 113.965 112.331 1.634 RESID 133 (G): C 173.453 173.453 174.289 -0.836 RESID 133 (G): CA 45.166 45.166 44.802 0.364 RESID 133 (G): H 9.016 9.016 8.666 0.350 RESID 134 (E): N 123.460 123.460 121.570 1.890 RESID 134 (E): HA 3.958 3.958 4.292 -0.334 RESID 134 (E): C 176.120 176.120 176.277 -0.157 RESID 134 (E): CA 57.399 57.399 56.079 1.320 RESID 134 (E): CB 31.385 31.385 30.946 0.439 RESID 134 (E): H 7.598 7.598 7.591 0.007 RESID 135 (E): N 122.633 122.633 124.895 -2.262 RESID 135 (E): HA 4.311 4.311 4.234 0.077 RESID 135 (E): C 176.014 176.014 176.621 -0.607 RESID 135 (E): CA 56.182 56.182 56.391 -0.209 RESID 135 (E): CB 29.453 29.453 29.939 -0.487 RESID 135 (E): H 8.258 8.258 8.598 -0.340 RESID 136 (V): N 123.635 123.635 126.264 -2.629 RESID 136 (V): HA 3.692 3.692 3.784 -0.092 RESID 136 (V): C 173.932 173.932 174.862 -0.930 RESID 136 (V): CA 63.832 63.832 63.248 0.584 RESID 136 (V): CB 31.864 31.864 32.594 -0.730 RESID 136 (V): H 7.267 7.267 7.840 -0.573 RESID 137 (S): N 118.950 118.950 121.197 -2.247 RESID 137 (S): HA 4.887 4.887 5.182 -0.295 RESID 137 (S): C 173.780 173.780 173.152 0.628 RESID 137 (S): CA 57.895 57.895 56.671 1.224 RESID 137 (S): CB 65.027 65.027 67.041 -2.014 RESID 137 (S): H 8.454 8.454 8.621 -0.167 RESID 138 (I): N 123.511 123.511 119.718 3.793 RESID 138 (I): HA 4.248 4.248 4.930 -0.682 RESID 138 (I): C 176.142 176.142 175.574 0.568 RESID 138 (I): CA 60.850 60.850 59.528 1.322 RESID 138 (I): CB 38.595 38.595 41.695 -3.100 RESID 138 (I): H 7.915 7.915 8.292 -0.377 RESID 139 (G): N 115.638 115.638 110.936 4.702 RESID 139 (G): C 171.947 171.947 173.256 -1.309 RESID 139 (G): CA 47.086 47.086 45.416 1.670 RESID 139 (G): H 8.490 8.490 8.408 0.082 RESID 140 (A): N 128.563 128.563 121.365 7.198 RESID 140 (A): HA 4.396 4.396 4.397 -0.001 RESID 140 (A): C 177.956 177.956 177.200 0.756 RESID 140 (A): CA 52.646 52.646 54.650 -2.004 RESID 140 (A): CB 19.204 19.204 18.968 0.236 RESID 140 (A): H 8.531 8.531 8.365 0.166 RESID 141 (D): N 120.886 120.886 114.752 6.134 RESID 141 (D): HA 4.598 4.598 4.589 0.009 RESID 141 (D): C 175.411 175.411 174.338 1.073 RESID 141 (D): CA 53.916 53.916 53.667 0.249 RESID 141 (D): CB 40.692 40.692 42.449 -1.757 RESID 141 (D): H 8.507 8.507 7.690 0.817 RESID 142 (A): N 125.604 125.604 123.023 2.581 RESID 142 (A): HA 4.517 4.517 4.666 -0.149 RESID 142 (A): C 177.671 177.671 177.880 -0.209 RESID 142 (A): CA 51.993 51.993 51.560 0.433 RESID 142 (A): CB 21.535 21.535 21.095 0.441 RESID 142 (A): H 7.894 7.894 8.213 -0.319 RESID 143 (T): N 118.085 118.085 117.552 0.533 RESID 143 (T): HA 3.744 3.744 4.139 -0.395 RESID 143 (T): C 175.464 175.464 175.028 0.436 RESID 143 (T): CA 64.548 64.548 64.799 -0.251 RESID 143 (T): CB 69.305 69.305 68.875 0.430 RESID 143 (T): H 8.268 8.268 8.912 -0.644 RESID 144 (F): N 118.635 118.635 116.235 2.400 RESID 144 (F): HA 4.346 4.346 4.679 -0.333 RESID 144 (F): C 176.209 176.209 174.944 1.265 RESID 144 (F): CA 61.462 61.462 57.815 3.647 RESID 144 (F): CB 39.604 39.604 39.350 0.254 RESID 144 (F): H 8.719 8.719 7.932 0.787 RESID 145 (S): N 113.446 113.446 114.524 -1.078 RESID 145 (S): HA 4.866 4.866 4.016 0.850 RESID 145 (S): C 176.605 176.605 175.299 1.306 RESID 145 (S): CA 59.432 59.432 57.373 2.059 RESID 145 (S): CB 62.167 62.167 63.279 -1.112 RESID 145 (S): H 8.657 8.657 7.284 1.373 RESID 146 (G): N 109.277 109.277 109.198 0.079 RESID 146 (G): C 174.293 174.293 173.508 0.785 RESID 146 (G): CA 44.940 44.940 45.318 -0.378 RESID 146 (G): H 7.467 7.467 7.618 -0.151 RESID 147 (R): N 122.863 122.863 118.410 4.453 RESID 147 (R): HA 5.441 5.441 4.910 0.531 RESID 147 (R): C 173.849 173.849 174.488 -0.639 RESID 147 (R): CA 52.227 52.227 54.956 -2.729 RESID 147 (R): CB 32.597 32.597 34.072 -1.475 RESID 147 (R): H 7.556 7.556 6.873 0.683 RESID 148 (W): N 118.465 118.465 121.211 -2.746 RESID 148 (W): HA 4.846 4.846 5.101 -0.255 RESID 148 (W): C 174.353 174.353 174.201 0.152 RESID 148 (W): CA 55.662 55.662 56.900 -1.238 RESID 148 (W): CB 31.999 31.999 33.318 -1.319 RESID 148 (W): H 8.709 8.709 9.253 -0.544 RESID 149 (V): N 125.852 125.852 118.024 7.828 RESID 149 (V): HA 4.143 4.143 4.559 -0.416 RESID 149 (V): C 173.613 173.613 173.367 0.246 RESID 149 (V): CA 61.740 61.740 59.825 1.915 RESID 149 (V): CB 32.383 32.383 35.183 -2.800 RESID 149 (V): H 9.700 9.700 8.865 0.835 RESID 150 (I): N 125.140 125.140 127.593 -2.453 RESID 150 (I): HA 4.862 4.862 5.116 -0.254 RESID 150 (I): C 175.661 175.661 174.103 1.558 RESID 150 (I): CA 60.821 60.821 59.507 1.314 RESID 150 (I): CB 38.820 38.820 39.556 -0.736 RESID 150 (I): H 7.747 7.747 7.728 0.019 RESID 151 (E): N 126.762 126.762 126.808 -0.046 RESID 151 (E): HA 4.880 4.880 4.877 0.003 RESID 151 (E): C 174.424 174.424 174.793 -0.369 RESID 151 (E): CA 54.796 54.796 54.036 0.760 RESID 151 (E): CB 34.251 34.251 33.854 0.397 RESID 151 (E): H 8.892 8.892 8.768 0.124 RESID 152 (K): N 126.299 126.299 122.825 3.474 RESID 152 (K): HA 3.861 3.861 3.788 0.073 RESID 152 (K): C 176.282 176.282 176.507 -0.225 RESID 152 (K): CA 57.505 57.505 56.814 0.691 RESID 152 (K): CB 33.336 33.336 32.554 0.781 RESID 152 (K): H 8.640 8.640 8.347 0.293 N HA C CA CB H RESID 8 (H): ----- 0.301 ----- -2.725 0.995 ----- RESID 9 (H): ----- 0.119 ----- -0.602 -0.598 ----- RESID 10 (H): 6.961 -0.106 0.113 0.252 -1.522 0.845 RESID 11 (S): 3.131 -0.335 2.035 1.971 -0.397 0.714 RESID 12 (G): -0.050 ----- -0.445 -0.378 ----- -0.300 RESID 13 (D): -0.671 -0.187 0.626 -0.207 -1.134 -0.247 RESID 14 (S): 1.100 -0.104 ----- 0.042 -1.989 0.205 RESID 15 (P): ----- -0.145 0.266 0.474 -0.308 ----- RESID 16 (A): 0.979 -0.175 1.178 0.003 0.113 -0.213 RESID 17 (V): 1.618 -0.394 0.648 -0.097 -2.215 -0.004 RESID 18 (T): 1.385 -0.168 0.563 0.076 1.210 -0.118 RESID 19 (L): 5.658 0.295 0.459 0.048 2.147 -0.167 RESID 20 (S): -0.118 0.018 1.411 -0.712 0.868 -0.732 RESID 21 (A): 1.871 -0.299 0.738 1.443 -0.259 0.531 RESID 22 (G): -2.905 ----- -1.641 0.277 ----- -0.589 RESID 23 (N): -0.329 0.125 0.657 -0.770 -1.260 -0.286 RESID 24 (Y): -0.685 0.085 1.216 0.868 0.157 0.830 RESID 25 (I): 2.605 0.034 0.973 0.985 -0.752 -0.078 RESID 26 (I): 1.508 -0.279 -0.050 0.296 1.039 0.575 RESID 27 (Y): -2.574 0.601 0.647 -0.227 0.636 0.244 RESID 28 (N): 2.533 -0.387 -2.180 2.648 1.718 0.198 RESID 29 (R): -4.557 -0.254 -3.945 2.244 0.619 -0.520 RESID 30 (V): 1.139 0.183 0.409 -1.241 -2.034 1.207 RESID 31 (L): 10.540 0.463 2.626 -1.471 4.112 1.410 RESID 32 (S): 1.484 0.533 ----- 1.574 -2.175 0.950 RESID 33 (P): ----- -0.593 -2.455 1.013 0.400 ----- RESID 34 (R): -9.434 0.246 -0.310 -1.351 0.244 -0.543 RESID 35 (G): 4.334 ----- -0.601 2.159 ----- 0.716 RESID 36 (E): -1.509 -0.247 1.248 0.969 -2.658 0.137 RESID 37 (K): 4.024 0.280 0.424 -0.812 0.794 0.045 RESID 38 (L): 3.793 -0.615 -0.836 -0.560 -1.456 1.687 RESID 39 (A): 1.609 -0.054 2.564 -0.293 0.692 0.245 RESID 40 (L): 4.005 -0.183 1.660 0.828 0.222 1.039 RESID 41 (T): 2.361 -0.302 -0.891 1.876 1.248 0.716 RESID 42 (Y): 0.703 0.532 ----- -3.832 -0.305 0.773 RESID 43 (P): ----- 0.083 ----- 0.532 -0.006 ----- RESID 44 (G): 6.527 ----- -1.518 0.479 ----- 0.537 RESID 45 (R): -2.680 0.025 1.459 0.185 1.420 -0.882 RESID 46 (Q): 0.302 -0.012 0.676 1.513 1.056 0.164 RESID 47 (R): -3.535 -0.545 -1.092 1.764 1.918 1.010 RESID 48 (T): -0.186 0.207 ----- 0.354 1.078 0.556 RESID 49 (P): ----- -0.170 -0.640 0.847 0.482 ----- RESID 50 (V): 1.717 -0.297 -1.117 2.747 -2.515 -0.157 RESID 51 (T): -5.062 0.469 1.827 -1.535 0.614 -1.050 RESID 52 (V): -8.651 0.250 1.795 -1.050 -0.204 -0.472 RESID 53 (S): -3.420 -0.371 ----- 0.618 -1.007 -0.559 RESID 54 (P): ----- -0.034 1.253 0.755 0.025 ----- RESID 55 (L): 5.013 0.257 1.793 0.363 0.952 0.703 RESID 56 (D): 2.287 -0.012 1.250 -0.155 0.124 1.294 RESID 57 (G): 1.270 ----- 0.282 0.504 ----- -0.105 RESID 58 (S): 1.180 -0.295 1.019 2.291 0.502 0.554 RESID 59 (S): -2.123 -0.094 0.936 1.629 0.300 0.162 RESID 60 (E): -1.878 0.179 -0.133 1.632 -1.492 1.372 RESID 61 (Q): 3.633 0.190 -1.705 -0.497 -2.058 -0.070 RESID 62 (A): 0.528 0.520 1.313 0.064 -0.612 0.476 RESID 63 (W): 4.116 -0.414 -1.035 -0.036 -1.703 0.434 RESID 64 (I): 3.251 -0.283 2.776 0.452 -0.894 0.788 RESID 65 (L): 3.304 -0.049 2.589 0.504 -3.747 0.136 RESID 66 (R): -5.073 -0.054 0.821 0.586 -1.357 -0.074 RESID 67 (S): 1.796 -0.244 0.862 -0.366 -0.625 -0.120 RESID 68 (Y): 3.313 -0.187 -0.105 0.850 -1.847 -0.108 RESID 69 (D): -2.927 -0.259 0.477 -0.775 -0.656 -0.489 RESID 70 (S): 3.321 0.180 1.151 -0.178 -0.511 0.020 RESID 71 (N): 0.624 -0.036 0.300 0.360 0.115 -0.296 RESID 72 (S): -1.300 -0.173 0.489 0.250 -0.447 -0.225 RESID 73 (N): -1.234 0.162 -0.497 0.010 0.348 0.055 RESID 74 (T): -4.289 0.583 2.946 -1.666 1.740 -0.059 RESID 75 (W): 1.248 -0.233 -0.440 1.415 0.070 0.358 RESID 76 (T): -4.393 0.088 -0.080 -0.954 1.706 0.041 RESID 77 (I): -3.247 -0.059 1.224 1.864 1.702 0.958 RESID 78 (S): 0.110 0.378 ----- 0.143 -0.440 0.533 RESID 79 (P): ----- -0.391 1.748 0.547 -1.822 ----- RESID 80 (V): 1.512 -0.168 0.319 0.989 0.010 -0.792 RESID 81 (G): -2.567 ----- 0.438 -0.665 ----- 0.839 RESID 82 (S): -3.870 -0.100 ----- 0.284 -1.391 -0.210 RESID 83 (P): ----- -0.195 0.212 0.843 1.034 ----- RESID 84 (N): 0.259 0.305 0.817 -0.945 0.690 0.052 RESID 85 (S): 1.988 -0.332 0.596 2.057 -1.691 0.332 RESID 86 (Q): 0.962 0.296 ----- -0.404 0.591 0.425 RESID 87 (I): -0.566 -0.675 0.555 4.789 -1.077 0.433 RESID 88 (G): 3.788 ----- -0.244 -1.585 ----- 0.751 RESID 89 (W): 0.721 -0.820 1.155 0.306 -2.362 0.011 RESID 90 (G): 5.738 ----- 1.343 0.546 ----- 0.740 RESID 91 (A): 1.788 0.087 -0.413 0.042 -0.365 0.225 RESID 92 (G): -3.837 ----- -0.308 0.547 ----- 0.164 RESID 93 (N): -2.614 -0.317 -0.984 0.736 -0.848 0.331 RESID 94 (V): -6.591 0.415 ----- -1.190 -1.915 -0.537 RESID 95 (P): ----- -0.002 0.206 -1.327 -0.824 ----- RESID 96 (V): -2.150 -0.235 -1.378 -0.067 1.335 -0.566 RESID 97 (V): -0.200 -0.060 -0.931 0.295 -0.805 0.782 RESID 98 (L): 4.174 0.120 ----- 1.237 0.909 0.111 RESID 99 (P): ----- -0.005 ----- 0.445 -0.669 ----- RESID 100 (P): ----- -0.673 1.495 0.781 -0.016 ----- RESID 101 (N): -6.878 -0.122 -2.131 -0.622 -1.996 -2.085 RESID 102 (N): -0.918 -0.764 -0.936 1.246 -1.323 0.414 RESID 103 (Y): -2.066 0.123 -0.082 -2.232 -0.955 0.295 RESID 104 (V): 1.657 -0.042 0.596 -1.319 -0.114 -0.452 RESID 105 (W): -0.492 -0.265 -0.792 -0.595 0.028 0.010 RESID 106 (T): 0.209 0.127 0.181 -1.693 0.397 0.327 RESID 107 (L): -1.670 -0.427 ----- 0.336 -2.979 -1.148 RESID 108 (T): 0.754 -0.288 0.177 1.091 -1.409 -0.618 RESID 109 (L): 0.563 -0.364 -1.528 -0.176 -1.038 0.186 RESID 110 (T): 3.201 0.254 ----- -0.231 2.049 -0.834 RESID 111 (S): ----- -0.010 -0.090 0.685 -0.175 ----- RESID 112 (G): 1.200 ----- 0.155 -0.996 ----- 0.880 RESID 113 (G): -2.229 ----- 4.000 -3.207 ----- -0.056 RESID 114 (Y): 3.010 -0.627 1.374 4.812 -4.601 0.723 RESID 115 (N): 5.676 -0.095 1.278 -1.363 -2.312 0.511 RESID 116 (I): 7.929 -0.423 0.143 1.998 -2.366 0.821 RESID 117 (Q): -3.333 0.877 2.031 -0.561 3.913 -0.122 RESID 118 (D): -3.608 0.816 1.061 -1.550 -0.797 0.534 RESID 119 (G): 2.983 ----- -0.937 2.051 ----- 0.677 RESID 120 (K): -6.403 -0.013 -1.845 0.491 0.089 -1.624 RESID 121 (R): 3.742 -0.440 -1.829 0.810 -0.012 -0.495 RESID 122 (T): 4.654 0.290 0.712 -1.546 1.419 2.917 RESID 123 (V): 4.549 0.187 1.073 0.804 2.410 0.767 RESID 124 (S): -1.393 0.527 1.693 1.452 1.501 0.460 RESID 125 (W): 0.570 0.687 0.718 -0.823 1.012 0.840 RESID 126 (S): 5.380 0.096 -1.179 1.482 -0.134 0.567 RESID 127 (L): -4.128 0.463 -0.090 -0.786 -1.854 -1.757 RESID 128 (N): 2.675 -0.288 0.116 1.046 -1.120 -0.716 RESID 129 (N): 3.176 0.091 1.091 0.803 0.143 2.172 RESID 130 (A): 6.300 -0.431 -3.834 -0.815 -0.913 1.937 RESID 131 (T): -3.292 0.222 -1.503 -2.089 2.029 -0.608 RESID 132 (A): -4.436 -0.245 0.754 1.236 -0.376 0.353 RESID 133 (G): 1.634 ----- -0.836 0.364 ----- 0.350 RESID 134 (E): 1.890 -0.334 -0.157 1.320 0.439 0.007 RESID 135 (E): -2.262 0.077 -0.607 -0.209 -0.487 -0.340 RESID 136 (V): -2.629 -0.092 -0.930 0.584 -0.730 -0.573 RESID 137 (S): -2.247 -0.295 0.628 1.224 -2.014 -0.167 RESID 138 (I): 3.793 -0.682 0.568 1.322 -3.100 -0.377 RESID 139 (G): 4.702 ----- -1.309 1.670 ----- 0.082 RESID 140 (A): 7.198 -0.001 0.756 -2.004 0.236 0.166 RESID 141 (D): 6.134 0.009 1.073 0.249 -1.757 0.817 RESID 142 (A): 2.581 -0.149 -0.209 0.433 0.441 -0.319 RESID 143 (T): 0.533 -0.395 0.436 -0.251 0.430 -0.644 RESID 144 (F): 2.400 -0.333 1.265 3.647 0.254 0.787 RESID 145 (S): -1.078 0.850 1.306 2.059 -1.112 1.373 RESID 146 (G): 0.079 ----- 0.785 -0.378 ----- -0.151 RESID 147 (R): 4.453 0.531 -0.639 -2.729 -1.475 0.683 RESID 148 (W): -2.746 -0.255 0.152 -1.238 -1.319 -0.544 RESID 149 (V): 7.828 -0.416 0.246 1.915 -2.800 0.835 RESID 150 (I): -2.453 -0.254 1.558 1.314 -0.736 0.019 RESID 151 (E): -0.046 0.003 -0.369 0.760 0.397 0.124 RESID 152 (K): 3.474 0.073 -0.225 0.691 0.781 0.293 DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 132 Average Difference: -0.630 +/- 3.546 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 162 Average Difference: 0.027 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 129 Average Difference: -0.267 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 146 Average Difference: -0.255 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 130 Average Difference: 0.301 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 132 Average Difference: -0.191 +/- 0.718 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.045 -1.752 RESID 8 (H): HA 4.622 4.622 4.623 -0.001 RESID 8 (H): CA 55.661 55.661 55.829 -0.168 RESID 8 (H): CB 29.880 29.880 30.558 -0.678 RESID 9 (H): HA 4.646 4.646 4.551 0.095 RESID 9 (H): CA 55.684 55.684 55.940 -0.256 RESID 9 (H): CB 29.831 29.831 31.140 -1.309 RESID 10 (H): N 120.811 120.811 119.374 1.437 RESID 10 (H): HA 4.680 4.680 4.301 0.379 RESID 10 (H): C 174.875 174.875 175.625 -0.750 RESID 10 (H): CA 55.746 55.746 57.613 -1.867 RESID 10 (H): CB 29.889 29.889 30.128 -0.239 RESID 10 (H): H 8.583 8.583 8.050 0.533 RESID 11 (S): N 118.009 118.009 111.273 6.736 RESID 11 (S): HA 4.424 4.424 4.146 0.278 RESID 11 (S): C 174.962 174.962 174.023 0.939 RESID 11 (S): CA 58.660 58.660 58.875 -0.215 RESID 11 (S): CB 63.822 63.822 62.345 1.477 RESID 11 (S): H 8.438 8.438 7.022 1.416 RESID 12 (G): N 111.011 111.011 105.952 5.059 RESID 12 (G): C 173.907 173.907 174.157 -0.250 RESID 12 (G): CA 45.421 45.421 45.218 0.204 RESID 12 (G): H 8.433 8.433 7.687 0.746 RESID 13 (D): N 120.291 120.291 119.675 0.616 RESID 13 (D): HA 4.662 4.662 4.605 0.057 RESID 13 (D): C 176.115 176.115 176.045 0.070 RESID 13 (D): CA 54.303 54.303 55.712 -1.409 RESID 13 (D): CB 41.465 41.465 41.293 0.172 RESID 13 (D): H 8.153 8.153 8.694 -0.541 RESID 14 (S): N 116.987 116.987 110.772 6.215 RESID 14 (S): HA 4.754 4.754 4.969 -0.215 RESID 14 (S): CA 56.469 56.469 55.086 1.383 RESID 14 (S): CB 63.553 63.553 65.576 -2.023 RESID 14 (S): H 8.210 8.210 7.571 0.639 RESID 15 (P): HA 4.442 4.442 4.552 -0.110 RESID 15 (P): C 176.424 176.424 175.633 0.791 RESID 15 (P): CA 63.233 63.233 62.883 0.350 RESID 15 (P): CB 32.148 32.148 32.280 -0.132 RESID 16 (A): N 124.219 124.219 122.496 1.723 RESID 16 (A): HA 4.350 4.350 4.558 -0.208 RESID 16 (A): C 177.552 177.552 176.648 0.904 RESID 16 (A): CA 52.433 52.433 51.703 0.730 RESID 16 (A): CB 19.319 19.319 19.346 -0.027 RESID 16 (A): H 8.284 8.284 8.283 0.001 RESID 17 (V): N 119.504 119.504 120.514 -1.010 RESID 17 (V): HA 4.249 4.249 4.226 0.023 RESID 17 (V): C 176.322 176.322 176.278 0.044 RESID 17 (V): CA 62.278 62.278 63.420 -1.142 RESID 17 (V): CB 32.957 32.957 32.401 0.556 RESID 17 (V): H 8.046 8.046 7.811 0.235 RESID 18 (T): N 118.186 118.186 115.801 2.385 RESID 18 (T): HA 4.473 4.473 4.595 -0.122 RESID 18 (T): C 174.248 174.248 174.632 -0.384 RESID 18 (T): CA 61.565 61.565 61.183 0.382 RESID 18 (T): CB 70.165 70.165 69.756 0.409 RESID 18 (T): H 8.276 8.276 8.256 0.020 RESID 19 (L): N 125.265 125.265 119.952 5.313 RESID 19 (L): HA 4.293 4.293 3.920 0.373 RESID 19 (L): C 175.689 175.689 175.104 0.585 RESID 19 (L): CA 55.427 55.427 55.164 0.262 RESID 19 (L): CB 43.279 43.279 41.065 2.214 RESID 19 (L): H 8.091 8.091 7.901 0.190 RESID 20 (S): N 114.622 114.622 114.477 0.145 RESID 20 (S): HA 4.947 4.947 4.903 0.044 RESID 20 (S): C 174.220 174.220 172.744 1.476 RESID 20 (S): CA 56.583 56.583 57.261 -0.678 RESID 20 (S): CB 65.653 65.653 64.862 0.791 RESID 20 (S): H 7.316 7.316 7.948 -0.632 RESID 21 (A): N 125.517 125.517 123.492 2.025 RESID 21 (A): HA 4.668 4.668 4.939 -0.271 RESID 21 (A): C 177.960 177.960 177.222 0.738 RESID 21 (A): CA 54.010 54.010 52.489 1.521 RESID 21 (A): CB 19.225 19.225 19.445 -0.220 RESID 21 (A): H 8.993 8.993 8.455 0.538 RESID 22 (G): N 109.543 109.543 110.901 -1.358 RESID 22 (G): C 170.422 170.422 171.761 -1.339 RESID 22 (G): CA 45.381 45.381 45.129 0.252 RESID 22 (G): H 8.411 8.411 8.911 -0.500 RESID 23 (N): N 119.649 119.649 119.016 0.633 RESID 23 (N): HA 5.887 5.887 5.705 0.182 RESID 23 (N): C 175.207 175.207 174.573 0.634 RESID 23 (N): CA 51.821 51.821 52.587 -0.766 RESID 23 (N): CB 38.755 38.755 39.499 -0.744 RESID 23 (N): H 8.092 8.092 8.429 -0.337 RESID 24 (Y): N 120.889 120.889 121.620 -0.731 RESID 24 (Y): HA 5.255 5.255 5.204 0.051 RESID 24 (Y): C 175.667 175.667 174.469 1.198 RESID 24 (Y): CA 58.113 58.113 57.282 0.831 RESID 24 (Y): CB 43.826 43.826 43.637 0.189 RESID 24 (Y): H 9.914 9.914 8.999 0.915 RESID 25 (I): N 115.978 115.978 113.411 2.567 RESID 25 (I): HA 5.086 5.086 5.070 0.016 RESID 25 (I): C 175.200 175.200 174.264 0.936 RESID 25 (I): CA 60.545 60.545 59.549 0.996 RESID 25 (I): CB 41.122 41.122 41.937 -0.815 RESID 25 (I): H 9.216 9.216 9.286 -0.070 RESID 26 (I): N 123.957 123.957 122.019 1.938 RESID 26 (I): HA 4.976 4.976 5.207 -0.231 RESID 26 (I): C 174.810 174.810 174.851 -0.041 RESID 26 (I): CA 60.609 60.609 60.319 0.290 RESID 26 (I): CB 41.122 41.122 40.082 1.040 RESID 26 (I): H 9.559 9.559 9.026 0.533 RESID 27 (Y): N 121.371 121.371 123.901 -2.530 RESID 27 (Y): HA 6.190 6.190 5.605 0.585 RESID 27 (Y): C 173.963 173.963 173.338 0.625 RESID 27 (Y): CA 54.669 54.669 54.991 -0.322 RESID 27 (Y): CB 41.698 41.698 41.074 0.624 RESID 27 (Y): H 9.378 9.378 9.135 0.243 RESID 28 (N): N 121.991 121.991 119.478 2.513 RESID 28 (N): HA 3.768 3.768 4.229 -0.461 RESID 28 (N): C 174.352 174.352 176.542 -2.190 RESID 28 (N): CA 55.120 55.120 52.385 2.735 RESID 28 (N): CB 41.446 41.446 39.785 1.661 RESID 28 (N): H 8.466 8.466 8.324 0.142 RESID 29 (R): N 121.103 121.103 126.148 -5.045 RESID 29 (R): HA 3.861 3.861 4.078 -0.217 RESID 29 (R): C 173.635 173.635 177.591 -3.956 RESID 29 (R): CA 59.293 59.293 57.796 1.497 RESID 29 (R): CB 30.399 30.399 29.634 0.765 RESID 29 (R): H 7.756 7.756 8.207 -0.451 RESID 30 (V): N 118.412 118.412 117.576 0.836 RESID 30 (V): HA 3.944 3.944 3.798 0.146 RESID 30 (V): C 176.199 176.199 175.961 0.238 RESID 30 (V): CA 62.577 62.577 63.808 -1.231 RESID 30 (V): CB 30.222 30.222 32.393 -2.171 RESID 30 (V): H 8.976 8.976 7.759 1.217 RESID 31 (L): N 125.418 125.418 116.125 9.293 RESID 31 (L): HA 4.485 4.485 4.044 0.441 RESID 31 (L): C 179.123 179.123 176.060 3.063 RESID 31 (L): CA 54.025 54.025 56.016 -1.991 RESID 31 (L): CB 45.581 45.581 42.034 3.547 RESID 31 (L): H 8.856 8.856 7.656 1.200 RESID 32 (S): N 116.890 116.890 115.598 1.292 RESID 32 (S): HA 5.365 5.365 4.829 0.536 RESID 32 (S): CA 57.269 57.269 56.850 0.419 RESID 32 (S): CB 62.213 62.213 64.325 -2.112 RESID 32 (S): H 9.307 9.307 8.599 0.708 RESID 33 (P): HA 3.880 3.880 4.451 -0.571 RESID 33 (P): C 175.137 175.137 177.617 -2.480 RESID 33 (P): CA 65.285 65.285 64.919 0.366 RESID 33 (P): CB 32.031 32.031 31.532 0.499 RESID 34 (R): N 110.279 110.279 119.035 -8.756 RESID 34 (R): HA 4.492 4.492 4.237 0.255 RESID 34 (R): C 176.844 176.844 176.805 0.039 RESID 34 (R): CA 54.436 54.436 55.779 -1.343 RESID 34 (R): CB 30.584 30.584 30.116 0.468 RESID 34 (R): H 7.257 7.257 7.929 -0.672 RESID 35 (G): N 110.288 110.288 106.301 3.987 RESID 35 (G): C 173.336 173.336 174.086 -0.750 RESID 35 (G): CA 47.030 47.030 44.775 2.255 RESID 35 (G): H 8.589 8.589 7.607 0.982 RESID 36 (E): N 116.838 116.838 118.881 -2.043 RESID 36 (E): HA 4.348 4.348 4.660 -0.312 RESID 36 (E): C 176.915 176.915 175.615 1.300 RESID 36 (E): CA 54.907 54.907 53.848 1.059 RESID 36 (E): CB 30.415 30.415 33.564 -3.149 RESID 36 (E): H 7.769 7.769 8.242 -0.473 RESID 37 (K): N 123.775 123.775 120.352 3.423 RESID 37 (K): HA 4.423 4.423 4.106 0.317 RESID 37 (K): C 176.067 176.067 175.608 0.459 RESID 37 (K): CA 56.901 56.901 57.706 -0.805 RESID 37 (K): CB 33.674 33.674 32.723 0.951 RESID 37 (K): H 8.667 8.667 8.601 0.066 RESID 38 (L): N 126.658 126.658 125.738 0.920 RESID 38 (L): HA 4.227 4.227 4.951 -0.724 RESID 38 (L): C 174.332 174.332 175.000 -0.668 RESID 38 (L): CA 53.343 53.343 53.610 -0.267 RESID 38 (L): CB 41.651 41.651 43.062 -1.411 RESID 38 (L): H 10.455 10.455 8.919 1.536 RESID 39 (A): N 127.018 127.018 126.618 0.400 RESID 39 (A): HA 5.229 5.229 5.327 -0.098 RESID 39 (A): C 178.694 178.694 176.179 2.515 RESID 39 (A): CA 50.225 50.225 50.166 0.059 RESID 39 (A): CB 21.349 21.349 20.806 0.543 RESID 39 (A): H 8.773 8.773 8.493 0.280 RESID 40 (L): N 126.771 126.771 123.550 3.221 RESID 40 (L): HA 4.354 4.354 4.575 -0.221 RESID 40 (L): C 178.309 178.309 176.634 1.675 RESID 40 (L): CA 56.845 56.845 56.055 0.790 RESID 40 (L): CB 43.323 43.323 43.029 0.294 RESID 40 (L): H 9.665 9.665 8.736 0.929 RESID 41 (T): N 126.578 126.578 124.600 1.978 RESID 41 (T): HA 4.916 4.916 5.155 -0.239 RESID 41 (T): C 172.547 172.547 173.498 -0.951 RESID 41 (T): CA 63.253 63.253 61.408 1.845 RESID 41 (T): CB 71.832 71.832 70.393 1.439 RESID 41 (T): H 9.802 9.802 9.097 0.705 RESID 42 (Y): N 130.506 130.506 129.891 0.615 RESID 42 (Y): HA 5.102 5.102 4.566 0.536 RESID 42 (Y): CA 53.986 53.986 57.937 -3.951 RESID 42 (Y): CB 39.155 39.155 39.465 -0.310 RESID 42 (Y): H 9.428 9.428 8.867 0.561 RESID 43 (P): HA 4.490 4.490 4.412 0.078 RESID 43 (P): CA 63.573 63.573 63.058 0.515 RESID 43 (P): CB 32.644 32.644 32.623 0.021 RESID 44 (G): N 113.736 113.736 106.611 7.125 RESID 44 (G): C 171.790 171.790 173.456 -1.666 RESID 44 (G): CA 45.716 45.716 45.174 0.542 RESID 44 (G): H 8.337 8.337 7.938 0.399 RESID 45 (R): N 113.899 113.899 116.319 -2.420 RESID 45 (R): HA 4.576 4.576 4.552 0.024 RESID 45 (R): C 175.151 175.151 173.546 1.605 RESID 45 (R): CA 54.165 54.165 54.129 0.036 RESID 45 (R): CB 33.219 33.219 31.536 1.683 RESID 45 (R): H 6.463 6.463 7.434 -0.971 RESID 46 (Q): N 119.000 119.000 117.739 1.261 RESID 46 (Q): HA 4.449 4.449 4.534 -0.085 RESID 46 (Q): C 177.282 177.282 176.247 1.035 RESID 46 (Q): CA 56.613 56.613 55.278 1.335 RESID 46 (Q): CB 30.496 30.496 29.753 0.743 RESID 46 (Q): H 8.683 8.683 8.525 0.158 RESID 47 (R): N 113.526 113.526 119.747 -6.221 RESID 47 (R): HA 3.530 3.530 4.054 -0.524 RESID 47 (R): C 174.130 174.130 174.890 -0.760 RESID 47 (R): CA 58.816 58.816 57.099 1.716 RESID 47 (R): CB 29.070 29.070 28.391 0.679 RESID 47 (R): H 9.677 9.677 8.573 1.104 RESID 48 (T): N 114.672 114.672 114.886 -0.214 RESID 48 (T): HA 4.938 4.938 4.712 0.226 RESID 48 (T): CA 59.987 59.987 59.731 0.256 RESID 48 (T): CB 71.947 71.947 70.592 1.355 RESID 48 (T): H 8.104 8.104 7.585 0.519 RESID 49 (P): HA 4.368 4.368 4.546 -0.178 RESID 49 (P): C 175.651 175.651 176.259 -0.608 RESID 49 (P): CA 64.181 64.181 63.253 0.928 RESID 49 (P): CB 32.697 32.697 32.259 0.438 RESID 50 (V): N 122.562 122.562 118.646 3.916 RESID 50 (V): HA 3.947 3.947 4.304 -0.357 RESID 50 (V): C 174.493 174.493 175.580 -1.087 RESID 50 (V): CA 63.811 63.811 60.765 3.046 RESID 50 (V): CB 32.168 32.168 34.699 -2.531 RESID 50 (V): H 8.123 8.123 7.853 0.270 RESID 51 (T): N 113.549 113.549 117.866 -4.317 RESID 51 (T): HA 5.372 5.372 4.867 0.505 RESID 51 (T): C 174.841 174.841 172.523 2.318 RESID 51 (T): CA 59.196 59.196 60.882 -1.686 RESID 51 (T): CB 72.703 72.703 72.143 0.560 RESID 51 (T): H 7.057 7.057 8.165 -1.108 RESID 52 (V): N 107.374 107.374 120.261 -12.887 RESID 52 (V): HA 5.514 5.514 5.133 0.381 RESID 52 (V): C 175.697 175.697 174.032 1.665 RESID 52 (V): CA 58.472 58.472 59.569 -1.097 RESID 52 (V): CB 34.774 34.774 35.539 -0.765 RESID 52 (V): H 8.062 8.062 8.550 -0.488 RESID 53 (S): N 114.662 114.662 121.290 -6.628 RESID 53 (S): HA 4.690 4.690 4.933 -0.243 RESID 53 (S): CA 56.828 56.828 56.518 0.310 RESID 53 (S): CB 64.789 64.789 65.975 -1.186 RESID 53 (S): H 8.681 8.681 8.924 -0.243 RESID 54 (P): HA 4.776 4.776 4.538 0.238 RESID 54 (P): C 177.724 177.724 176.733 0.991 RESID 54 (P): CA 63.425 63.425 62.977 0.448 RESID 54 (P): CB 32.097 32.097 31.910 0.187 RESID 55 (L): N 128.655 128.655 125.637 3.018 RESID 55 (L): HA 4.527 4.527 4.301 0.226 RESID 55 (L): C 178.696 178.696 176.987 1.709 RESID 55 (L): CA 56.246 56.246 56.033 0.213 RESID 55 (L): CB 43.606 43.606 42.637 0.969 RESID 55 (L): H 8.675 8.675 8.302 0.373 RESID 56 (D): N 126.651 126.651 125.311 1.340 RESID 56 (D): HA 4.709 4.709 4.723 -0.014 RESID 56 (D): C 177.729 177.729 176.481 1.248 RESID 56 (D): CA 53.623 53.623 53.749 -0.126 RESID 56 (D): CB 41.632 41.632 41.912 -0.280 RESID 56 (D): H 9.683 9.683 8.565 1.118 RESID 57 (G): N 109.299 109.299 108.532 0.767 RESID 57 (G): C 174.558 174.558 174.307 0.251 RESID 57 (G): CA 45.955 45.955 45.730 0.225 RESID 57 (G): H 8.157 8.157 8.429 -0.272 RESID 58 (S): N 116.740 116.740 115.480 1.260 RESID 58 (S): HA 4.288 4.288 4.445 -0.157 RESID 58 (S): C 177.252 177.252 175.992 1.260 RESID 58 (S): CA 58.737 58.737 57.282 1.454 RESID 58 (S): CB 64.576 64.576 64.353 0.223 RESID 58 (S): H 8.328 8.328 7.754 0.574 RESID 59 (S): N 119.768 119.768 117.512 2.256 RESID 59 (S): HA 4.046 4.046 4.076 -0.030 RESID 59 (S): C 176.671 176.671 175.846 0.825 RESID 59 (S): CA 61.691 61.691 60.344 1.347 RESID 59 (S): CB 63.154 63.154 62.836 0.318 RESID 59 (S): H 9.020 9.020 8.812 0.208 RESID 60 (E): N 119.133 119.133 119.565 -0.432 RESID 60 (E): HA 4.186 4.186 4.012 0.174 RESID 60 (E): C 177.435 177.435 177.833 -0.398 RESID 60 (E): CA 60.033 60.033 58.174 1.859 RESID 60 (E): CB 28.226 28.226 29.454 -1.228 RESID 60 (E): H 8.832 8.832 8.496 0.336 RESID 61 (Q): N 118.818 118.818 115.834 2.984 RESID 61 (Q): HA 5.177 5.177 5.103 0.074 RESID 61 (Q): C 173.254 173.254 175.219 -1.965 RESID 61 (Q): CA 54.373 54.373 54.837 -0.464 RESID 61 (Q): CB 27.922 27.922 30.633 -2.711 RESID 61 (Q): H 7.648 7.648 7.682 -0.034 RESID 62 (A): N 122.562 122.562 122.568 -0.006 RESID 62 (A): HA 5.064 5.064 4.580 0.484 RESID 62 (A): C 176.637 176.637 175.290 1.347 RESID 62 (A): CA 51.179 51.179 51.147 0.032 RESID 62 (A): CB 20.595 20.595 21.003 -0.408 RESID 62 (A): H 7.315 7.315 7.041 0.274 RESID 63 (W): N 124.787 124.787 119.781 5.006 RESID 63 (W): HA 4.964 4.964 5.260 -0.296 RESID 63 (W): C 174.351 174.351 175.260 -0.909 RESID 63 (W): CA 55.902 55.902 56.187 -0.285 RESID 63 (W): CB 32.117 32.117 33.751 -1.634 RESID 63 (W): H 9.544 9.544 9.087 0.457 RESID 64 (I): N 122.482 122.482 119.278 3.204 RESID 64 (I): HA 4.694 4.694 4.964 -0.270 RESID 64 (I): C 177.078 177.078 174.355 2.723 RESID 64 (I): CA 61.031 61.031 60.573 0.458 RESID 64 (I): CB 40.369 40.369 41.138 -0.769 RESID 64 (I): H 10.235 10.235 9.455 0.780 RESID 65 (L): N 132.183 132.183 128.631 3.552 RESID 65 (L): HA 5.465 5.465 5.491 -0.026 RESID 65 (L): C 177.048 177.048 174.479 2.569 RESID 65 (L): CA 54.349 54.349 53.752 0.597 RESID 65 (L): CB 42.344 42.344 46.243 -3.899 RESID 65 (L): H 9.432 9.432 9.284 0.148 RESID 66 (R): N 120.807 120.807 125.622 -4.815 RESID 66 (R): HA 4.888 4.888 4.931 -0.043 RESID 66 (R): C 175.275 175.275 174.428 0.847 RESID 66 (R): CA 55.055 55.055 54.527 0.528 RESID 66 (R): CB 32.991 32.991 34.410 -1.419 RESID 66 (R): H 8.491 8.491 8.590 -0.099 RESID 67 (S): N 119.709 119.709 116.642 3.067 RESID 67 (S): HA 3.186 3.186 3.437 -0.251 RESID 67 (S): C 174.508 174.508 173.427 1.081 RESID 67 (S): CA 58.521 58.521 59.013 -0.492 RESID 67 (S): CB 62.590 62.590 63.425 -0.835 RESID 67 (S): H 8.557 8.557 8.693 -0.136 RESID 68 (Y): N 131.011 131.011 127.463 3.548 RESID 68 (Y): HA 4.448 4.448 4.522 -0.074 RESID 68 (Y): C 174.687 174.687 174.989 -0.302 RESID 68 (Y): CA 59.765 59.765 59.678 0.087 RESID 68 (Y): CB 38.988 38.988 41.044 -2.056 RESID 68 (Y): H 8.531 8.531 8.467 0.064 RESID 69 (D): N 117.066 117.066 119.833 -2.767 RESID 69 (D): HA 4.625 4.625 4.855 -0.230 RESID 69 (D): C 176.455 176.455 176.297 0.158 RESID 69 (D): CA 53.091 53.091 53.959 -0.868 RESID 69 (D): CB 42.147 42.147 42.978 -0.831 RESID 69 (D): H 7.122 7.122 7.613 -0.491 RESID 70 (S): N 122.869 122.869 120.029 2.840 RESID 70 (S): HA 4.270 4.270 4.045 0.225 RESID 70 (S): C 177.010 177.010 176.159 0.851 RESID 70 (S): CA 60.837 60.837 61.447 -0.610 RESID 70 (S): CB 62.722 62.722 63.227 -0.505 RESID 70 (S): H 8.757 8.757 8.823 -0.066 RESID 71 (N): N 119.873 119.873 119.264 0.609 RESID 71 (N): HA 4.571 4.571 4.580 -0.009 RESID 71 (N): C 176.226 176.226 176.013 0.213 RESID 71 (N): CA 55.714 55.714 55.330 0.385 RESID 71 (N): CB 38.641 38.641 38.356 0.285 RESID 71 (N): H 8.342 8.342 8.532 -0.190 RESID 72 (S): N 112.202 112.202 112.633 -0.431 RESID 72 (S): HA 4.567 4.567 4.691 -0.124 RESID 72 (S): C 173.789 173.789 173.629 0.160 RESID 72 (S): CA 57.816 57.816 57.289 0.527 RESID 72 (S): CB 63.935 63.935 63.762 0.173 RESID 72 (S): H 7.560 7.560 7.796 -0.236 RESID 73 (N): N 117.437 117.437 119.097 -1.660 RESID 73 (N): HA 4.534 4.534 4.402 0.132 RESID 73 (N): C 173.647 173.647 174.262 -0.615 RESID 73 (N): CA 54.523 54.523 54.487 0.036 RESID 73 (N): CB 37.213 37.213 36.886 0.327 RESID 73 (N): H 7.940 7.940 7.956 -0.016 RESID 74 (T): N 104.227 104.227 109.574 -5.347 RESID 74 (T): HA 5.477 5.477 4.926 0.551 RESID 74 (T): C 176.824 176.824 173.936 2.888 RESID 74 (T): CA 59.768 59.768 61.694 -1.926 RESID 74 (T): CB 71.985 71.985 69.996 1.989 RESID 74 (T): H 7.737 7.737 7.753 -0.016 RESID 75 (W): N 124.636 124.636 123.153 1.483 RESID 75 (W): HA 5.207 5.207 5.404 -0.197 RESID 75 (W): C 175.876 175.876 176.153 -0.277 RESID 75 (W): CA 57.606 57.606 56.267 1.339 RESID 75 (W): CB 33.516 33.516 33.808 -0.292 RESID 75 (W): H 9.442 9.442 9.074 0.368 RESID 76 (T): N 110.544 110.544 114.478 -3.934 RESID 76 (T): HA 5.129 5.129 5.042 0.087 RESID 76 (T): C 174.506 174.506 174.450 0.056 RESID 76 (T): CA 60.561 60.561 61.296 -0.735 RESID 76 (T): CB 71.688 71.688 70.195 1.493 RESID 76 (T): H 9.415 9.415 9.399 0.016 RESID 77 (I): N 121.567 121.567 123.833 -2.266 RESID 77 (I): HA 5.139 5.139 5.208 -0.069 RESID 77 (I): C 176.148 176.148 174.920 1.228 RESID 77 (I): CA 61.708 61.708 59.938 1.770 RESID 77 (I): CB 40.987 40.987 40.035 0.952 RESID 77 (I): H 9.255 9.255 8.682 0.573 RESID 78 (S): N 122.269 122.269 121.361 0.908 RESID 78 (S): HA 5.601 5.601 5.264 0.337 RESID 78 (S): CA 55.835 55.835 56.109 -0.274 RESID 78 (S): CB 65.858 65.858 66.583 -0.725 RESID 78 (S): H 9.226 9.226 8.649 0.577 RESID 79 (P): HA 3.864 3.864 4.363 -0.499 RESID 79 (P): C 178.175 178.175 177.346 0.829 RESID 79 (P): CA 62.884 62.884 62.131 0.753 RESID 79 (P): CB 30.272 30.272 32.166 -1.894 RESID 80 (V): N 121.906 121.906 116.438 5.468 RESID 80 (V): HA 3.581 3.581 3.880 -0.299 RESID 80 (V): C 177.751 177.751 176.790 0.961 RESID 80 (V): CA 66.067 66.067 64.519 1.548 RESID 80 (V): CB 31.485 31.485 30.929 0.556 RESID 80 (V): H 7.328 7.328 7.772 -0.444 RESID 81 (G): N 104.643 104.643 108.276 -3.633 RESID 81 (G): C 174.979 174.979 174.564 0.415 RESID 81 (G): CA 45.088 45.088 45.246 -0.158 RESID 81 (G): H 8.949 8.949 8.360 0.589 RESID 82 (S): N 111.865 111.865 116.265 -4.400 RESID 82 (S): HA 4.646 4.646 4.807 -0.161 RESID 82 (S): CA 55.441 55.441 55.052 0.389 RESID 82 (S): CB 62.277 62.277 63.724 -1.447 RESID 82 (S): H 6.968 6.968 7.285 -0.317 RESID 83 (P): HA 4.347 4.347 4.495 -0.148 RESID 83 (P): C 176.660 176.660 176.640 0.020 RESID 83 (P): CA 65.203 65.203 64.491 0.712 RESID 83 (P): CB 32.819 32.819 31.806 1.013 RESID 84 (N): N 116.542 116.542 114.281 2.261 RESID 84 (N): HA 5.001 5.001 4.626 0.375 RESID 84 (N): C 175.825 175.825 174.822 1.003 RESID 84 (N): CA 52.891 52.891 53.579 -0.688 RESID 84 (N): CB 38.744 38.744 37.777 0.967 RESID 84 (N): H 8.502 8.502 8.383 0.119 RESID 85 (S): N 114.633 114.633 112.603 2.030 RESID 85 (S): HA 4.624 4.624 5.000 -0.376 RESID 85 (S): C 172.963 172.963 172.543 0.420 RESID 85 (S): CA 59.210 59.210 57.148 2.062 RESID 85 (S): CB 64.697 64.697 66.439 -1.742 RESID 85 (S): H 7.980 7.980 7.788 0.192 RESID 86 (Q): N 119.016 119.016 118.663 0.353 RESID 86 (Q): HA 5.446 5.446 5.389 0.057 RESID 86 (Q): CA 54.452 54.452 54.907 -0.455 RESID 86 (Q): CB 34.398 34.398 34.001 0.397 RESID 86 (Q): H 9.399 9.399 9.186 0.213 RESID 87 (I): N 119.691 119.691 120.803 -1.112 RESID 87 (I): HA 4.575 4.575 5.173 -0.598 RESID 87 (I): C 176.505 176.505 175.952 0.553 RESID 87 (I): CA 63.494 63.494 58.808 4.686 RESID 87 (I): CB 38.197 38.197 38.711 -0.514 RESID 87 (I): H 8.970 8.970 8.489 0.481 RESID 88 (G): N 118.378 118.378 114.978 3.400 RESID 88 (G): C 171.397 171.397 171.659 -0.262 RESID 88 (G): CA 43.604 43.604 44.873 -1.269 RESID 88 (G): H 9.752 9.752 9.036 0.716 RESID 89 (W): N 122.749 122.749 121.710 1.039 RESID 89 (W): HA 4.598 4.598 5.360 -0.762 RESID 89 (W): C 175.924 175.924 174.700 1.224 RESID 89 (W): CA 56.283 56.283 56.133 0.150 RESID 89 (W): CB 30.086 30.086 32.541 -2.455 RESID 89 (W): H 8.215 8.215 8.146 0.069 RESID 90 (G): N 116.305 116.305 110.119 6.186 RESID 90 (G): C 173.725 173.725 172.365 1.360 RESID 90 (G): CA 45.055 45.055 44.595 0.460 RESID 90 (G): H 8.922 8.922 8.137 0.785 RESID 91 (A): N 123.795 123.795 122.161 1.634 RESID 91 (A): HA 4.243 4.243 4.163 0.080 RESID 91 (A): C 178.510 178.510 178.923 -0.413 RESID 91 (A): CA 53.490 53.490 53.420 0.070 RESID 91 (A): CB 18.409 18.409 18.798 -0.389 RESID 91 (A): H 8.367 8.367 8.127 0.240 RESID 92 (G): N 108.871 108.871 112.333 -3.462 RESID 92 (G): C 174.528 174.528 174.884 -0.356 RESID 92 (G): CA 45.258 45.258 44.794 0.464 RESID 92 (G): H 8.776 8.776 8.623 0.153 RESID 93 (N): N 114.921 114.921 117.478 -2.557 RESID 93 (N): HA 4.449 4.449 4.768 -0.319 RESID 93 (N): C 172.774 172.774 173.779 -1.005 RESID 93 (N): CA 54.973 54.973 54.239 0.734 RESID 93 (N): CB 36.329 36.329 37.210 -0.881 RESID 93 (N): H 8.647 8.647 8.304 0.343 RESID 94 (V): N 112.437 112.437 118.995 -6.558 RESID 94 (V): HA 5.065 5.065 4.639 0.426 RESID 94 (V): CA 56.915 56.915 58.072 -1.157 RESID 94 (V): CB 34.155 34.155 36.031 -1.875 RESID 94 (V): H 6.989 6.989 7.563 -0.574 RESID 95 (P): HA 4.928 4.928 4.922 0.006 RESID 95 (P): C 176.041 176.041 175.522 0.519 RESID 95 (P): CA 61.201 61.201 62.608 -1.407 RESID 95 (P): CB 30.725 30.725 31.745 -1.020 RESID 96 (V): N 113.564 113.564 115.950 -2.386 RESID 96 (V): HA 4.735 4.735 4.946 -0.211 RESID 96 (V): C 173.656 173.656 175.066 -1.410 RESID 96 (V): CA 58.853 58.853 58.972 -0.119 RESID 96 (V): CB 37.153 37.153 35.265 1.888 RESID 96 (V): H 8.199 8.199 8.834 -0.634 RESID 97 (V): N 122.328 122.328 123.167 -0.839 RESID 97 (V): HA 4.631 4.631 4.700 -0.069 RESID 97 (V): C 174.776 174.776 175.790 -1.014 RESID 97 (V): CA 63.657 63.657 63.164 0.493 RESID 97 (V): CB 31.128 31.128 32.022 -0.894 RESID 97 (V): H 8.957 8.957 8.289 0.668 RESID 98 (L): N 130.258 130.258 125.605 4.653 RESID 98 (L): HA 5.050 5.050 4.962 0.088 RESID 98 (L): CA 52.823 52.823 51.696 1.127 RESID 98 (L): CB 46.118 46.118 45.304 0.814 RESID 98 (L): H 9.245 9.245 9.169 0.076 RESID 99 (P): HA 4.779 4.779 4.866 -0.087 RESID 99 (P): CA 61.489 61.489 60.781 0.708 RESID 99 (P): CB 30.454 30.454 30.871 -0.417 RESID 100 (P): HA 3.985 3.985 4.525 -0.540 RESID 100 (P): C 177.309 177.309 175.887 1.422 RESID 100 (P): CA 63.824 63.824 63.804 0.020 RESID 100 (P): CB 32.105 32.105 31.804 0.301 RESID 101 (N): N 119.284 119.284 124.223 -4.939 RESID 101 (N): HA 4.542 4.542 4.633 -0.091 RESID 101 (N): C 171.920 171.920 173.796 -1.876 RESID 101 (N): CA 53.200 53.200 53.242 -0.042 RESID 101 (N): CB 37.625 37.625 39.736 -2.111 RESID 101 (N): H 7.273 7.273 9.307 -2.034 RESID 102 (N): N 115.674 115.674 117.786 -2.112 RESID 102 (N): HA 3.918 3.918 4.802 -0.884 RESID 102 (N): C 173.264 173.264 173.784 -0.520 RESID 102 (N): CA 54.039 54.039 52.688 1.351 RESID 102 (N): CB 36.982 36.982 40.040 -3.058 RESID 102 (N): H 8.197 8.197 7.718 0.479 RESID 103 (Y): N 118.775 118.775 120.402 -1.627 RESID 103 (Y): HA 4.485 4.485 4.301 0.184 RESID 103 (Y): C 175.248 175.248 175.099 0.149 RESID 103 (Y): CA 57.490 57.490 59.200 -1.710 RESID 103 (Y): CB 37.532 37.532 38.384 -0.852 RESID 103 (Y): H 7.745 7.745 7.239 0.506 RESID 104 (V): N 116.205 116.205 114.079 2.126 RESID 104 (V): HA 4.977 4.977 5.021 -0.044 RESID 104 (V): C 174.361 174.361 173.650 0.711 RESID 104 (V): CA 58.251 58.251 59.569 -1.318 RESID 104 (V): CB 35.543 35.543 35.628 -0.085 RESID 104 (V): H 7.498 7.498 7.965 -0.467 RESID 105 (W): N 119.557 119.557 119.558 -0.001 RESID 105 (W): HA 4.875 4.875 5.181 -0.306 RESID 105 (W): C 175.526 175.526 176.407 -0.881 RESID 105 (W): CA 54.884 54.884 55.303 -0.419 RESID 105 (W): CB 32.539 32.539 32.368 0.171 RESID 105 (W): H 8.926 8.926 9.011 -0.085 RESID 106 (T): N 120.480 120.480 120.437 0.043 RESID 106 (T): HA 4.966 4.966 4.774 0.192 RESID 106 (T): C 174.177 174.177 174.201 -0.024 RESID 106 (T): CA 62.091 62.091 64.515 -2.424 RESID 106 (T): CB 69.649 69.649 68.859 0.790 RESID 106 (T): H 9.525 9.525 9.158 0.367 RESID 107 (L): N 127.146 127.146 130.382 -3.236 RESID 107 (L): HA 4.827 4.827 5.323 -0.496 RESID 107 (L): CA 53.709 53.709 53.664 0.045 RESID 107 (L): CB 41.523 41.523 43.779 -2.256 RESID 107 (L): H 7.591 7.591 9.000 -1.409 RESID 108 (T): N 119.928 119.928 119.318 0.610 RESID 108 (T): HA 4.411 4.411 4.478 -0.067 RESID 108 (T): C 173.319 173.319 172.622 0.697 RESID 108 (T): CA 62.243 62.243 61.347 0.896 RESID 108 (T): CB 70.138 70.138 71.712 -1.574 RESID 108 (T): H 8.141 8.141 8.532 -0.391 RESID 109 (L): N 130.557 130.557 127.872 2.685 RESID 109 (L): HA 3.545 3.545 3.537 0.008 RESID 109 (L): C 175.217 175.217 176.093 -0.876 RESID 109 (L): CA 55.286 55.286 54.923 0.363 RESID 109 (L): CB 40.606 40.606 42.860 -2.254 RESID 109 (L): H 8.924 8.924 8.286 0.638 RESID 110 (T): N 120.160 120.160 116.626 3.534 RESID 110 (T): HA 4.911 4.911 4.621 0.290 RESID 110 (T): CA 60.141 60.141 60.753 -0.612 RESID 110 (T): CB 72.785 72.785 70.955 1.830 RESID 110 (T): H 7.677 7.677 8.612 -0.935 RESID 111 (S): HA 4.204 4.204 4.260 -0.056 RESID 111 (S): C 174.755 174.755 174.671 0.084 RESID 111 (S): CA 60.710 60.710 60.520 0.190 RESID 111 (S): CB 62.660 62.660 62.828 -0.168 RESID 112 (G): N 107.313 107.313 107.127 0.186 RESID 112 (G): C 173.023 173.023 172.669 0.354 RESID 112 (G): CA 44.150 44.150 45.314 -1.164 RESID 112 (G): H 8.249 8.249 7.535 0.714 RESID 113 (G): N 105.618 105.618 107.487 -1.869 RESID 113 (G): C 175.844 175.844 171.624 4.220 RESID 113 (G): CA 42.759 42.759 45.931 -3.172 RESID 113 (G): H 7.444 7.444 7.462 -0.018 RESID 114 (Y): N 121.548 121.548 119.345 2.203 RESID 114 (Y): HA 4.852 4.852 5.266 -0.414 RESID 114 (Y): C 175.605 175.605 174.151 1.454 RESID 114 (Y): CA 61.263 61.263 56.682 4.581 RESID 114 (Y): CB 38.933 38.933 43.467 -4.534 RESID 114 (Y): H 9.677 9.677 8.907 0.770 RESID 115 (N): N 123.274 123.274 117.655 5.619 RESID 115 (N): HA 5.098 5.098 5.160 -0.062 RESID 115 (N): C 174.355 174.355 173.162 1.193 RESID 115 (N): CA 51.046 51.046 52.237 -1.191 RESID 115 (N): CB 40.349 40.349 42.642 -2.293 RESID 115 (N): H 9.350 9.350 8.723 0.627 RESID 116 (I): N 130.611 130.611 123.011 7.600 RESID 116 (I): HA 4.239 4.239 4.818 -0.579 RESID 116 (I): C 173.998 173.998 173.942 0.056 RESID 116 (I): CA 62.199 62.199 60.192 2.007 RESID 116 (I): CB 37.100 37.100 39.548 -2.449 RESID 116 (I): H 9.473 9.473 8.689 0.784 RESID 117 (Q): N 121.633 121.633 125.115 -3.482 RESID 117 (Q): HA 5.935 5.935 5.026 0.909 RESID 117 (Q): C 177.902 177.902 175.934 1.968 RESID 117 (Q): CA 53.320 53.320 53.814 -0.494 RESID 117 (Q): CB 37.457 37.457 33.445 4.012 RESID 117 (Q): H 8.781 8.781 8.789 -0.008 RESID 118 (D): N 116.836 116.836 119.724 -2.888 RESID 118 (D): HA 4.783 4.783 3.870 0.913 RESID 118 (D): C 178.084 178.084 176.627 1.457 RESID 118 (D): CA 54.770 54.770 56.207 -1.437 RESID 118 (D): CB 40.368 40.368 41.243 -0.875 RESID 118 (D): H 9.330 9.330 8.650 0.680 RESID 119 (G): N 111.037 111.037 107.604 3.433 RESID 119 (G): C 174.196 174.196 175.325 -1.129 RESID 119 (G): CA 46.976 46.976 45.078 1.898 RESID 119 (G): H 8.986 8.986 8.355 0.631 RESID 120 (K): N 114.809 114.809 121.815 -7.006 RESID 120 (K): HA 4.349 4.349 4.617 -0.268 RESID 120 (K): C 175.174 175.174 176.429 -1.255 RESID 120 (K): CA 55.933 55.933 54.413 1.520 RESID 120 (K): CB 32.476 32.476 32.410 0.066 RESID 120 (K): H 7.045 7.045 8.685 -1.640 RESID 121 (R): N 116.291 116.291 114.193 2.098 RESID 121 (R): HA 3.586 3.586 4.068 -0.482 RESID 121 (R): C 175.097 175.097 177.410 -2.313 RESID 121 (R): CA 58.069 58.069 57.239 0.830 RESID 121 (R): CB 26.623 26.623 27.297 -0.674 RESID 121 (R): H 7.683 7.683 7.946 -0.263 RESID 122 (T): N 113.730 113.730 109.510 4.220 RESID 122 (T): HA 4.540 4.540 4.227 0.313 RESID 122 (T): C 175.302 175.302 174.533 0.769 RESID 122 (T): CA 62.871 62.871 64.029 -1.158 RESID 122 (T): CB 71.552 71.552 69.849 1.703 RESID 122 (T): H 11.059 11.059 8.032 3.027 RESID 123 (V): N 118.350 118.350 115.246 3.104 RESID 123 (V): HA 4.810 4.810 4.644 0.166 RESID 123 (V): C 174.730 174.730 173.648 1.082 RESID 123 (V): CA 60.311 60.311 59.978 0.333 RESID 123 (V): CB 37.082 37.082 34.879 2.203 RESID 123 (V): H 8.181 8.181 7.606 0.575 RESID 124 (S): N 113.053 113.053 114.192 -1.139 RESID 124 (S): HA 5.820 5.820 5.237 0.583 RESID 124 (S): C 175.521 175.521 173.617 1.904 RESID 124 (S): CA 58.087 58.087 56.571 1.516 RESID 124 (S): CB 67.405 67.405 65.560 1.845 RESID 124 (S): H 9.138 9.138 8.645 0.493 RESID 125 (W): N 124.900 124.900 124.472 0.428 RESID 125 (W): HA 5.610 5.610 4.944 0.666 RESID 125 (W): C 178.114 178.114 177.451 0.663 RESID 125 (W): CA 55.474 55.474 56.447 -0.973 RESID 125 (W): CB 30.023 30.023 29.136 0.887 RESID 125 (W): H 8.843 8.843 8.069 0.774 RESID 126 (S): N 119.243 119.243 113.932 5.311 RESID 126 (S): HA 5.443 5.443 5.386 0.057 RESID 126 (S): C 171.668 171.668 172.900 -1.232 RESID 126 (S): CA 58.696 58.696 57.297 1.399 RESID 126 (S): CB 66.176 66.176 66.143 0.033 RESID 126 (S): H 9.835 9.835 9.255 0.580 RESID 127 (L): N 113.708 113.708 117.787 -4.079 RESID 127 (L): HA 5.155 5.155 4.677 0.478 RESID 127 (L): C 176.563 176.563 176.496 0.067 RESID 127 (L): CA 52.645 52.645 53.450 -0.805 RESID 127 (L): CB 43.696 43.696 45.311 -1.615 RESID 127 (L): H 6.559 6.559 8.340 -1.781 RESID 128 (N): N 121.739 121.739 117.918 3.821 RESID 128 (N): HA 4.689 4.689 4.976 -0.287 RESID 128 (N): C 175.452 175.452 175.284 0.168 RESID 128 (N): CA 56.007 56.007 54.724 1.284 RESID 128 (N): CB 39.291 39.291 40.721 -1.430 RESID 128 (N): H 8.662 8.662 9.374 -0.712 RESID 129 (N): N 119.586 119.586 116.481 3.105 RESID 129 (N): HA 4.997 4.997 4.856 0.141 RESID 129 (N): C 175.900 175.900 174.779 1.121 RESID 129 (N): CA 54.233 54.233 53.439 0.794 RESID 129 (N): CB 41.256 41.256 41.162 0.094 RESID 129 (N): H 10.962 10.962 8.818 2.144 RESID 130 (A): N 128.292 128.292 122.393 5.899 RESID 130 (A): HA 3.570 3.570 3.979 -0.409 RESID 130 (A): C 172.620 172.620 176.425 -3.805 RESID 130 (A): CA 52.639 52.639 53.457 -0.818 RESID 130 (A): CB 16.100 16.100 17.064 -0.964 RESID 130 (A): H 10.629 10.629 8.634 1.995 RESID 131 (T): N 105.584 105.584 110.113 -4.529 RESID 131 (T): HA 4.462 4.462 4.348 0.114 RESID 131 (T): C 173.552 173.552 174.233 -0.681 RESID 131 (T): CA 58.338 58.338 60.334 -1.996 RESID 131 (T): CB 71.569 71.569 70.313 1.256 RESID 131 (T): H 7.092 7.092 7.474 -0.382 RESID 132 (A): N 121.773 121.773 123.833 -2.060 RESID 132 (A): HA 3.749 3.749 4.057 -0.308 RESID 132 (A): C 178.819 178.819 178.421 0.398 RESID 132 (A): CA 54.284 54.284 53.118 1.166 RESID 132 (A): CB 18.227 18.227 18.356 -0.129 RESID 132 (A): H 8.952 8.952 8.434 0.518 RESID 133 (G): N 113.965 113.965 112.069 1.896 RESID 133 (G): C 173.453 173.453 174.256 -0.803 RESID 133 (G): CA 45.166 45.166 44.895 0.271 RESID 133 (G): H 9.016 9.016 8.633 0.383 RESID 134 (E): N 123.460 123.460 121.294 2.166 RESID 134 (E): HA 3.958 3.958 4.295 -0.337 RESID 134 (E): C 176.120 176.120 176.125 -0.005 RESID 134 (E): CA 57.399 57.399 56.175 1.224 RESID 134 (E): CB 31.385 31.385 30.891 0.494 RESID 134 (E): H 7.598 7.598 7.602 -0.004 RESID 135 (E): N 122.633 122.633 125.455 -2.822 RESID 135 (E): HA 4.311 4.311 4.211 0.100 RESID 135 (E): C 176.014 176.014 176.478 -0.464 RESID 135 (E): CA 56.182 56.182 56.438 -0.256 RESID 135 (E): CB 29.453 29.453 30.191 -0.738 RESID 135 (E): H 8.258 8.258 8.609 -0.351 RESID 136 (V): N 123.635 123.635 126.607 -2.972 RESID 136 (V): HA 3.692 3.692 3.816 -0.124 RESID 136 (V): C 173.932 173.932 174.922 -0.990 RESID 136 (V): CA 63.832 63.832 63.472 0.360 RESID 136 (V): CB 31.864 31.864 32.659 -0.795 RESID 136 (V): H 7.267 7.267 7.840 -0.573 RESID 137 (S): N 118.950 118.950 121.145 -2.195 RESID 137 (S): HA 4.887 4.887 5.170 -0.283 RESID 137 (S): C 173.780 173.780 173.133 0.647 RESID 137 (S): CA 57.895 57.895 56.737 1.158 RESID 137 (S): CB 65.027 65.027 66.846 -1.819 RESID 137 (S): H 8.454 8.454 8.656 -0.202 RESID 138 (I): N 123.511 123.511 119.698 3.813 RESID 138 (I): HA 4.248 4.248 4.965 -0.717 RESID 138 (I): C 176.142 176.142 175.623 0.519 RESID 138 (I): CA 60.850 60.850 59.454 1.396 RESID 138 (I): CB 38.595 38.595 41.739 -3.143 RESID 138 (I): H 7.915 7.915 8.303 -0.388 RESID 139 (G): N 115.638 115.638 110.740 4.898 RESID 139 (G): C 171.947 171.947 173.218 -1.271 RESID 139 (G): CA 47.086 47.086 45.428 1.658 RESID 139 (G): H 8.490 8.490 8.295 0.195 RESID 140 (A): N 128.563 128.563 121.372 7.191 RESID 140 (A): HA 4.396 4.396 4.412 -0.016 RESID 140 (A): C 177.956 177.956 177.248 0.708 RESID 140 (A): CA 52.646 52.646 54.492 -1.847 RESID 140 (A): CB 19.204 19.204 19.373 -0.169 RESID 140 (A): H 8.531 8.531 8.354 0.177 RESID 141 (D): N 120.886 120.886 114.330 6.556 RESID 141 (D): HA 4.598 4.598 4.634 -0.036 RESID 141 (D): C 175.411 175.411 174.031 1.380 RESID 141 (D): CA 53.916 53.916 53.026 0.890 RESID 141 (D): CB 40.692 40.692 41.989 -1.297 RESID 141 (D): H 8.507 8.507 7.648 0.859 RESID 142 (A): N 125.604 125.604 121.240 4.364 RESID 142 (A): HA 4.517 4.517 4.701 -0.184 RESID 142 (A): C 177.671 177.671 177.549 0.122 RESID 142 (A): CA 51.993 51.993 51.641 0.352 RESID 142 (A): CB 21.535 21.535 21.515 0.020 RESID 142 (A): H 7.894 7.894 8.141 -0.247 RESID 143 (T): N 118.085 118.085 115.260 2.825 RESID 143 (T): HA 3.744 3.744 4.282 -0.538 RESID 143 (T): C 175.464 175.464 175.236 0.228 RESID 143 (T): CA 64.548 64.548 63.748 0.800 RESID 143 (T): CB 69.305 69.305 68.861 0.445 RESID 143 (T): H 8.268 8.268 8.799 -0.531 RESID 144 (F): N 118.635 118.635 117.883 0.752 RESID 144 (F): HA 4.346 4.346 4.782 -0.436 RESID 144 (F): C 176.209 176.209 175.054 1.155 RESID 144 (F): CA 61.462 61.462 57.419 4.043 RESID 144 (F): CB 39.604 39.604 39.861 -0.257 RESID 144 (F): H 8.719 8.719 7.924 0.795 RESID 145 (S): N 113.446 113.446 115.427 -1.981 RESID 145 (S): HA 4.866 4.866 4.091 0.775 RESID 145 (S): C 176.605 176.605 175.772 0.833 RESID 145 (S): CA 59.432 59.432 57.533 1.899 RESID 145 (S): CB 62.167 62.167 63.188 -1.021 RESID 145 (S): H 8.657 8.657 7.323 1.334 RESID 146 (G): N 109.277 109.277 110.503 -1.226 RESID 146 (G): C 174.293 174.293 173.288 1.005 RESID 146 (G): CA 44.940 44.940 45.275 -0.335 RESID 146 (G): H 7.467 7.467 8.500 -1.033 RESID 147 (R): N 122.863 122.863 118.394 4.469 RESID 147 (R): HA 5.441 5.441 5.063 0.378 RESID 147 (R): C 173.849 173.849 174.604 -0.755 RESID 147 (R): CA 52.227 52.227 55.428 -3.201 RESID 147 (R): CB 32.597 32.597 34.112 -1.516 RESID 147 (R): H 7.556 7.556 6.998 0.558 RESID 148 (W): N 118.465 118.465 121.024 -2.559 RESID 148 (W): HA 4.846 4.846 5.066 -0.220 RESID 148 (W): C 174.353 174.353 174.030 0.323 RESID 148 (W): CA 55.662 55.662 57.055 -1.393 RESID 148 (W): CB 31.999 31.999 33.558 -1.559 RESID 148 (W): H 8.709 8.709 9.243 -0.534 RESID 149 (V): N 125.852 125.852 117.787 8.065 RESID 149 (V): HA 4.143 4.143 4.414 -0.271 RESID 149 (V): C 173.613 173.613 173.357 0.256 RESID 149 (V): CA 61.740 61.740 59.824 1.916 RESID 149 (V): CB 32.383 32.383 35.281 -2.898 RESID 149 (V): H 9.700 9.700 8.860 0.840 RESID 150 (I): N 125.140 125.140 126.518 -1.378 RESID 150 (I): HA 4.862 4.862 5.122 -0.260 RESID 150 (I): C 175.661 175.661 174.736 0.925 RESID 150 (I): CA 60.821 60.821 59.497 1.324 RESID 150 (I): CB 38.820 38.820 39.461 -0.641 RESID 150 (I): H 7.747 7.747 8.002 -0.255 RESID 151 (E): N 126.762 126.762 127.718 -0.956 RESID 151 (E): HA 4.880 4.880 4.746 0.134 RESID 151 (E): C 174.424 174.424 174.451 -0.027 RESID 151 (E): CA 54.796 54.796 53.759 1.037 RESID 151 (E): CB 34.251 34.251 34.045 0.206 RESID 151 (E): H 8.892 8.892 8.656 0.236 RESID 152 (K): N 126.299 126.299 122.370 3.929 RESID 152 (K): HA 3.861 3.861 3.708 0.153 RESID 152 (K): C 176.282 176.282 176.480 -0.198 RESID 152 (K): CA 57.505 57.505 56.946 0.559 RESID 152 (K): CB 33.336 33.336 32.522 0.814 RESID 152 (K): H 8.640 8.640 8.277 0.363 N HA C CA CB H RESID 8 (H): ----- -0.001 ----- -0.168 -0.678 ----- RESID 9 (H): ----- 0.095 ----- -0.256 -1.309 ----- RESID 10 (H): 1.437 0.379 -0.750 -1.867 -0.239 0.533 RESID 11 (S): 6.736 0.278 0.939 -0.215 1.477 1.416 RESID 12 (G): 5.059 ----- -0.250 0.204 ----- 0.746 RESID 13 (D): 0.616 0.057 0.070 -1.409 0.172 -0.541 RESID 14 (S): 6.215 -0.215 ----- 1.383 -2.023 0.639 RESID 15 (P): ----- -0.110 0.791 0.350 -0.132 ----- RESID 16 (A): 1.723 -0.208 0.904 0.730 -0.027 0.001 RESID 17 (V): -1.010 0.023 0.044 -1.142 0.556 0.235 RESID 18 (T): 2.385 -0.122 -0.384 0.382 0.409 0.020 RESID 19 (L): 5.313 0.373 0.585 0.262 2.214 0.190 RESID 20 (S): 0.145 0.044 1.476 -0.678 0.791 -0.632 RESID 21 (A): 2.025 -0.271 0.738 1.521 -0.220 0.538 RESID 22 (G): -1.358 ----- -1.339 0.252 ----- -0.500 RESID 23 (N): 0.633 0.182 0.634 -0.766 -0.744 -0.337 RESID 24 (Y): -0.731 0.051 1.198 0.831 0.189 0.915 RESID 25 (I): 2.567 0.016 0.936 0.996 -0.815 -0.070 RESID 26 (I): 1.938 -0.231 -0.041 0.290 1.040 0.533 RESID 27 (Y): -2.530 0.585 0.625 -0.322 0.624 0.243 RESID 28 (N): 2.513 -0.461 -2.190 2.735 1.661 0.142 RESID 29 (R): -5.045 -0.217 -3.956 1.497 0.765 -0.451 RESID 30 (V): 0.836 0.146 0.238 -1.231 -2.171 1.217 RESID 31 (L): 9.293 0.441 3.063 -1.991 3.547 1.200 RESID 32 (S): 1.292 0.536 ----- 0.419 -2.112 0.708 RESID 33 (P): ----- -0.571 -2.480 0.366 0.499 ----- RESID 34 (R): -8.756 0.255 0.039 -1.343 0.468 -0.672 RESID 35 (G): 3.987 ----- -0.750 2.255 ----- 0.982 RESID 36 (E): -2.043 -0.312 1.300 1.059 -3.149 -0.473 RESID 37 (K): 3.423 0.317 0.459 -0.805 0.951 0.066 RESID 38 (L): 0.920 -0.724 -0.668 -0.267 -1.411 1.536 RESID 39 (A): 0.400 -0.098 2.515 0.059 0.543 0.280 RESID 40 (L): 3.221 -0.221 1.675 0.790 0.294 0.929 RESID 41 (T): 1.978 -0.239 -0.951 1.845 1.439 0.705 RESID 42 (Y): 0.615 0.536 ----- -3.951 -0.310 0.561 RESID 43 (P): ----- 0.078 ----- 0.515 0.021 ----- RESID 44 (G): 7.125 ----- -1.666 0.542 ----- 0.399 RESID 45 (R): -2.420 0.024 1.605 0.036 1.683 -0.971 RESID 46 (Q): 1.261 -0.085 1.035 1.335 0.743 0.158 RESID 47 (R): -6.221 -0.524 -0.760 1.716 0.679 1.104 RESID 48 (T): -0.214 0.226 ----- 0.256 1.355 0.519 RESID 49 (P): ----- -0.178 -0.608 0.928 0.438 ----- RESID 50 (V): 3.916 -0.357 -1.087 3.046 -2.531 0.270 RESID 51 (T): -4.317 0.505 2.318 -1.686 0.560 -1.108 RESID 52 (V): -12.887 0.381 1.665 -1.097 -0.765 -0.488 RESID 53 (S): -6.628 -0.243 ----- 0.310 -1.186 -0.243 RESID 54 (P): ----- 0.238 0.991 0.448 0.187 ----- RESID 55 (L): 3.018 0.226 1.709 0.213 0.969 0.373 RESID 56 (D): 1.340 -0.014 1.248 -0.126 -0.280 1.118 RESID 57 (G): 0.767 ----- 0.251 0.225 ----- -0.272 RESID 58 (S): 1.260 -0.157 1.260 1.454 0.223 0.574 RESID 59 (S): 2.256 -0.030 0.825 1.347 0.318 0.208 RESID 60 (E): -0.432 0.174 -0.398 1.859 -1.228 0.336 RESID 61 (Q): 2.984 0.074 -1.965 -0.464 -2.711 -0.034 RESID 62 (A): -0.006 0.484 1.347 0.032 -0.408 0.274 RESID 63 (W): 5.006 -0.296 -0.909 -0.285 -1.634 0.457 RESID 64 (I): 3.204 -0.270 2.723 0.458 -0.769 0.780 RESID 65 (L): 3.552 -0.026 2.569 0.597 -3.899 0.148 RESID 66 (R): -4.815 -0.043 0.847 0.528 -1.419 -0.099 RESID 67 (S): 3.067 -0.251 1.081 -0.492 -0.835 -0.136 RESID 68 (Y): 3.548 -0.074 -0.302 0.087 -2.056 0.064 RESID 69 (D): -2.767 -0.230 0.158 -0.868 -0.831 -0.491 RESID 70 (S): 2.840 0.225 0.851 -0.610 -0.505 -0.066 RESID 71 (N): 0.609 -0.009 0.213 0.385 0.285 -0.190 RESID 72 (S): -0.431 -0.124 0.160 0.527 0.173 -0.236 RESID 73 (N): -1.660 0.132 -0.615 0.036 0.327 -0.016 RESID 74 (T): -5.347 0.551 2.888 -1.926 1.989 -0.016 RESID 75 (W): 1.483 -0.197 -0.277 1.339 -0.292 0.368 RESID 76 (T): -3.934 0.087 0.056 -0.735 1.493 0.016 RESID 77 (I): -2.266 -0.069 1.228 1.770 0.952 0.573 RESID 78 (S): 0.908 0.337 ----- -0.274 -0.725 0.577 RESID 79 (P): ----- -0.499 0.829 0.753 -1.894 ----- RESID 80 (V): 5.468 -0.299 0.961 1.548 0.556 -0.444 RESID 81 (G): -3.633 ----- 0.415 -0.158 ----- 0.589 RESID 82 (S): -4.400 -0.161 ----- 0.389 -1.447 -0.317 RESID 83 (P): ----- -0.148 0.020 0.712 1.013 ----- RESID 84 (N): 2.261 0.375 1.003 -0.688 0.967 0.119 RESID 85 (S): 2.030 -0.376 0.420 2.062 -1.742 0.192 RESID 86 (Q): 0.353 0.057 ----- -0.455 0.397 0.213 RESID 87 (I): -1.112 -0.598 0.553 4.686 -0.514 0.481 RESID 88 (G): 3.400 ----- -0.262 -1.269 ----- 0.716 RESID 89 (W): 1.039 -0.762 1.224 0.150 -2.455 0.069 RESID 90 (G): 6.186 ----- 1.360 0.460 ----- 0.785 RESID 91 (A): 1.634 0.080 -0.413 0.070 -0.389 0.240 RESID 92 (G): -3.462 ----- -0.356 0.464 ----- 0.153 RESID 93 (N): -2.557 -0.319 -1.005 0.734 -0.881 0.343 RESID 94 (V): -6.558 0.426 ----- -1.157 -1.875 -0.574 RESID 95 (P): ----- 0.006 0.519 -1.407 -1.020 ----- RESID 96 (V): -2.386 -0.211 -1.410 -0.119 1.888 -0.634 RESID 97 (V): -0.839 -0.069 -1.014 0.493 -0.894 0.668 RESID 98 (L): 4.653 0.088 ----- 1.127 0.814 0.076 RESID 99 (P): ----- -0.087 ----- 0.708 -0.417 ----- RESID 100 (P): ----- -0.540 1.422 0.020 0.301 ----- RESID 101 (N): -4.939 -0.091 -1.876 -0.042 -2.111 -2.034 RESID 102 (N): -2.112 -0.884 -0.520 1.351 -3.058 0.479 RESID 103 (Y): -1.627 0.184 0.149 -1.710 -0.852 0.506 RESID 104 (V): 2.126 -0.044 0.711 -1.318 -0.085 -0.467 RESID 105 (W): -0.001 -0.306 -0.881 -0.419 0.171 -0.085 RESID 106 (T): 0.043 0.192 -0.024 -2.424 0.790 0.367 RESID 107 (L): -3.236 -0.496 ----- 0.045 -2.256 -1.409 RESID 108 (T): 0.610 -0.067 0.697 0.896 -1.574 -0.391 RESID 109 (L): 2.685 0.008 -0.876 0.363 -2.254 0.638 RESID 110 (T): 3.534 0.290 ----- -0.612 1.830 -0.935 RESID 111 (S): ----- -0.056 0.084 0.190 -0.168 ----- RESID 112 (G): 0.186 ----- 0.354 -1.164 ----- 0.714 RESID 113 (G): -1.869 ----- 4.220 -3.172 ----- -0.018 RESID 114 (Y): 2.203 -0.414 1.454 4.581 -4.534 0.770 RESID 115 (N): 5.619 -0.062 1.193 -1.191 -2.293 0.627 RESID 116 (I): 7.600 -0.579 0.056 2.007 -2.449 0.784 RESID 117 (Q): -3.482 0.909 1.968 -0.494 4.012 -0.008 RESID 118 (D): -2.888 0.913 1.457 -1.437 -0.875 0.680 RESID 119 (G): 3.433 ----- -1.129 1.898 ----- 0.631 RESID 120 (K): -7.006 -0.268 -1.255 1.520 0.066 -1.640 RESID 121 (R): 2.098 -0.482 -2.313 0.830 -0.674 -0.263 RESID 122 (T): 4.220 0.313 0.769 -1.158 1.703 3.027 RESID 123 (V): 3.104 0.166 1.082 0.333 2.203 0.575 RESID 124 (S): -1.139 0.583 1.904 1.516 1.845 0.493 RESID 125 (W): 0.428 0.666 0.663 -0.973 0.887 0.774 RESID 126 (S): 5.311 0.057 -1.232 1.399 0.033 0.580 RESID 127 (L): -4.079 0.478 0.067 -0.805 -1.615 -1.781 RESID 128 (N): 3.821 -0.287 0.168 1.284 -1.430 -0.712 RESID 129 (N): 3.105 0.141 1.121 0.794 0.094 2.144 RESID 130 (A): 5.899 -0.409 -3.805 -0.818 -0.964 1.995 RESID 131 (T): -4.529 0.114 -0.681 -1.996 1.256 -0.382 RESID 132 (A): -2.060 -0.308 0.398 1.166 -0.129 0.518 RESID 133 (G): 1.896 ----- -0.803 0.271 ----- 0.383 RESID 134 (E): 2.166 -0.337 -0.005 1.224 0.494 -0.004 RESID 135 (E): -2.822 0.100 -0.464 -0.256 -0.738 -0.351 RESID 136 (V): -2.972 -0.124 -0.990 0.360 -0.795 -0.573 RESID 137 (S): -2.195 -0.283 0.647 1.158 -1.819 -0.202 RESID 138 (I): 3.813 -0.717 0.519 1.396 -3.143 -0.388 RESID 139 (G): 4.898 ----- -1.271 1.658 ----- 0.195 RESID 140 (A): 7.191 -0.016 0.708 -1.847 -0.169 0.177 RESID 141 (D): 6.556 -0.036 1.380 0.890 -1.297 0.859 RESID 142 (A): 4.364 -0.184 0.122 0.352 0.020 -0.247 RESID 143 (T): 2.825 -0.538 0.228 0.800 0.445 -0.531 RESID 144 (F): 0.752 -0.436 1.155 4.043 -0.257 0.795 RESID 145 (S): -1.981 0.775 0.833 1.899 -1.021 1.334 RESID 146 (G): -1.226 ----- 1.005 -0.335 ----- -1.033 RESID 147 (R): 4.469 0.378 -0.755 -3.201 -1.516 0.558 RESID 148 (W): -2.559 -0.220 0.323 -1.393 -1.559 -0.534 RESID 149 (V): 8.065 -0.271 0.256 1.916 -2.898 0.840 RESID 150 (I): -1.378 -0.260 0.925 1.324 -0.641 -0.255 RESID 151 (E): -0.956 0.134 -0.027 1.037 0.206 0.236 RESID 152 (K): 3.929 0.153 -0.198 0.559 0.814 0.363 DATA CS_STAT_INFO N RMS: 3.774 ppm Count: 132 Average Difference: -0.694 +/- 3.724 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 162 Average Difference: 0.004 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 129 Average Difference: -0.269 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 146 Average Difference: -0.225 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 130 Average Difference: 0.318 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 132 Average Difference: -0.190 +/- 0.714 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.239 -1.945 RESID 8 (H): HA 4.622 4.622 4.032 0.590 RESID 8 (H): CA 55.661 55.661 58.644 -2.983 RESID 8 (H): CB 29.880 29.880 29.262 0.618 RESID 9 (H): HA 4.646 4.646 4.741 -0.095 RESID 9 (H): CA 55.684 55.684 56.146 -0.462 RESID 9 (H): CB 29.831 29.831 30.056 -0.225 RESID 10 (H): N 120.811 120.811 117.241 3.570 RESID 10 (H): HA 4.680 4.680 4.825 -0.145 RESID 10 (H): C 174.875 174.875 175.545 -0.670 RESID 10 (H): CA 55.746 55.746 56.622 -0.876 RESID 10 (H): CB 29.889 29.889 32.113 -2.224 RESID 10 (H): H 8.583 8.583 8.084 0.499 RESID 11 (S): N 118.009 118.009 113.607 4.402 RESID 11 (S): HA 4.424 4.424 4.685 -0.261 RESID 11 (S): C 174.962 174.962 175.059 -0.097 RESID 11 (S): CA 58.660 58.660 58.620 0.040 RESID 11 (S): CB 63.822 63.822 65.928 -2.106 RESID 11 (S): H 8.438 8.438 8.635 -0.197 RESID 12 (G): N 111.011 111.011 109.312 1.699 RESID 12 (G): C 173.907 173.907 173.057 0.850 RESID 12 (G): CA 45.421 45.421 45.114 0.307 RESID 12 (G): H 8.433 8.433 7.563 0.870 RESID 13 (D): N 120.291 120.291 118.375 1.916 RESID 13 (D): HA 4.662 4.662 4.409 0.253 RESID 13 (D): C 176.115 176.115 176.201 -0.086 RESID 13 (D): CA 54.303 54.303 54.523 -0.219 RESID 13 (D): CB 41.465 41.465 41.357 0.108 RESID 13 (D): H 8.153 8.153 7.668 0.485 RESID 14 (S): N 116.987 116.987 118.608 -1.621 RESID 14 (S): HA 4.754 4.754 4.626 0.128 RESID 14 (S): CA 56.469 56.469 58.036 -1.567 RESID 14 (S): CB 63.553 63.553 63.568 -0.015 RESID 14 (S): H 8.210 8.210 8.291 -0.081 RESID 15 (P): HA 4.442 4.442 4.410 0.032 RESID 15 (P): C 176.424 176.424 176.115 0.309 RESID 15 (P): CA 63.233 63.233 63.384 -0.151 RESID 15 (P): CB 32.148 32.148 31.873 0.275 RESID 16 (A): N 124.219 124.219 121.320 2.899 RESID 16 (A): HA 4.350 4.350 4.123 0.227 RESID 16 (A): C 177.552 177.552 177.640 -0.088 RESID 16 (A): CA 52.433 52.433 52.696 -0.263 RESID 16 (A): CB 19.319 19.319 17.817 1.502 RESID 16 (A): H 8.284 8.284 8.350 -0.066 RESID 17 (V): N 119.504 119.504 117.813 1.691 RESID 17 (V): HA 4.249 4.249 4.001 0.248 RESID 17 (V): C 176.322 176.322 176.028 0.294 RESID 17 (V): CA 62.278 62.278 63.512 -1.234 RESID 17 (V): CB 32.957 32.957 32.947 0.010 RESID 17 (V): H 8.046 8.046 7.765 0.281 RESID 18 (T): N 118.186 118.186 121.072 -2.886 RESID 18 (T): HA 4.473 4.473 4.533 -0.060 RESID 18 (T): C 174.248 174.248 174.301 -0.053 RESID 18 (T): CA 61.565 61.565 60.976 0.589 RESID 18 (T): CB 70.165 70.165 69.447 0.718 RESID 18 (T): H 8.276 8.276 8.295 -0.019 RESID 19 (L): N 125.265 125.265 119.518 5.747 RESID 19 (L): HA 4.293 4.293 3.980 0.313 RESID 19 (L): C 175.689 175.689 175.444 0.245 RESID 19 (L): CA 55.427 55.427 55.498 -0.071 RESID 19 (L): CB 43.279 43.279 41.175 2.104 RESID 19 (L): H 8.091 8.091 8.212 -0.121 RESID 20 (S): N 114.622 114.622 114.049 0.573 RESID 20 (S): HA 4.947 4.947 4.912 0.035 RESID 20 (S): C 174.220 174.220 172.805 1.415 RESID 20 (S): CA 56.583 56.583 57.347 -0.764 RESID 20 (S): CB 65.653 65.653 64.784 0.869 RESID 20 (S): H 7.316 7.316 8.009 -0.693 RESID 21 (A): N 125.517 125.517 123.956 1.561 RESID 21 (A): HA 4.668 4.668 4.889 -0.222 RESID 21 (A): C 177.960 177.960 177.243 0.717 RESID 21 (A): CA 54.010 54.010 52.332 1.678 RESID 21 (A): CB 19.225 19.225 19.379 -0.154 RESID 21 (A): H 8.993 8.993 8.625 0.368 RESID 22 (G): N 109.543 109.543 112.023 -2.480 RESID 22 (G): C 170.422 170.422 172.005 -1.583 RESID 22 (G): CA 45.381 45.381 45.717 -0.336 RESID 22 (G): H 8.411 8.411 8.979 -0.568 RESID 23 (N): N 119.649 119.649 120.206 -0.557 RESID 23 (N): HA 5.887 5.887 5.707 0.180 RESID 23 (N): C 175.207 175.207 174.558 0.649 RESID 23 (N): CA 51.821 51.821 53.182 -1.361 RESID 23 (N): CB 38.755 38.755 40.080 -1.325 RESID 23 (N): H 8.092 8.092 8.382 -0.290 RESID 24 (Y): N 120.889 120.889 122.264 -1.375 RESID 24 (Y): HA 5.255 5.255 5.245 0.010 RESID 24 (Y): C 175.667 175.667 174.367 1.300 RESID 24 (Y): CA 58.113 58.113 57.112 1.001 RESID 24 (Y): CB 43.826 43.826 43.645 0.181 RESID 24 (Y): H 9.914 9.914 8.809 1.105 RESID 25 (I): N 115.978 115.978 113.403 2.575 RESID 25 (I): HA 5.086 5.086 5.053 0.033 RESID 25 (I): C 175.200 175.200 174.158 1.042 RESID 25 (I): CA 60.545 60.545 59.685 0.860 RESID 25 (I): CB 41.122 41.122 42.084 -0.962 RESID 25 (I): H 9.216 9.216 9.314 -0.098 RESID 26 (I): N 123.957 123.957 122.542 1.415 RESID 26 (I): HA 4.976 4.976 5.211 -0.235 RESID 26 (I): C 174.810 174.810 174.821 -0.011 RESID 26 (I): CA 60.609 60.609 60.360 0.249 RESID 26 (I): CB 41.122 41.122 40.270 0.852 RESID 26 (I): H 9.559 9.559 9.051 0.508 RESID 27 (Y): N 121.371 121.371 124.054 -2.683 RESID 27 (Y): HA 6.190 6.190 5.630 0.560 RESID 27 (Y): C 173.963 173.963 173.523 0.440 RESID 27 (Y): CA 54.669 54.669 54.894 -0.225 RESID 27 (Y): CB 41.698 41.698 41.032 0.666 RESID 27 (Y): H 9.378 9.378 9.097 0.281 RESID 28 (N): N 121.991 121.991 120.132 1.859 RESID 28 (N): HA 3.768 3.768 3.929 -0.161 RESID 28 (N): C 174.352 174.352 176.119 -1.767 RESID 28 (N): CA 55.120 55.120 53.197 1.923 RESID 28 (N): CB 41.446 41.446 39.678 1.768 RESID 28 (N): H 8.466 8.466 8.384 0.082 RESID 29 (R): N 121.103 121.103 126.635 -5.532 RESID 29 (R): HA 3.861 3.861 4.012 -0.151 RESID 29 (R): C 173.635 173.635 177.423 -3.788 RESID 29 (R): CA 59.293 59.293 58.552 0.741 RESID 29 (R): CB 30.399 30.399 30.221 0.178 RESID 29 (R): H 7.756 7.756 8.235 -0.479 RESID 30 (V): N 118.412 118.412 117.147 1.265 RESID 30 (V): HA 3.944 3.944 3.837 0.107 RESID 30 (V): C 176.199 176.199 175.988 0.211 RESID 30 (V): CA 62.577 62.577 64.245 -1.668 RESID 30 (V): CB 30.222 30.222 32.395 -2.173 RESID 30 (V): H 8.976 8.976 7.809 1.167 RESID 31 (L): N 125.418 125.418 116.566 8.852 RESID 31 (L): HA 4.485 4.485 3.994 0.491 RESID 31 (L): C 179.123 179.123 176.554 2.569 RESID 31 (L): CA 54.025 54.025 55.850 -1.825 RESID 31 (L): CB 45.581 45.581 42.470 3.111 RESID 31 (L): H 8.856 8.856 7.419 1.437 RESID 32 (S): N 116.890 116.890 115.547 1.343 RESID 32 (S): HA 5.365 5.365 5.040 0.325 RESID 32 (S): CA 57.269 57.269 55.716 1.553 RESID 32 (S): CB 62.213 62.213 64.082 -1.869 RESID 32 (S): H 9.307 9.307 8.048 1.259 RESID 33 (P): HA 3.880 3.880 4.477 -0.597 RESID 33 (P): C 175.137 175.137 177.618 -2.481 RESID 33 (P): CA 65.285 65.285 64.369 0.916 RESID 33 (P): CB 32.031 32.031 31.719 0.312 RESID 34 (R): N 110.279 110.279 119.225 -8.946 RESID 34 (R): HA 4.492 4.492 4.289 0.203 RESID 34 (R): C 176.844 176.844 177.215 -0.371 RESID 34 (R): CA 54.436 54.436 55.691 -1.255 RESID 34 (R): CB 30.584 30.584 30.528 0.056 RESID 34 (R): H 7.257 7.257 7.786 -0.529 RESID 35 (G): N 110.288 110.288 106.257 4.031 RESID 35 (G): C 173.336 173.336 173.789 -0.453 RESID 35 (G): CA 47.030 47.030 44.706 2.324 RESID 35 (G): H 8.589 8.589 7.861 0.728 RESID 36 (E): N 116.838 116.838 120.919 -4.081 RESID 36 (E): HA 4.348 4.348 4.281 0.067 RESID 36 (E): C 176.915 176.915 176.371 0.544 RESID 36 (E): CA 54.907 54.907 55.994 -1.087 RESID 36 (E): CB 30.415 30.415 30.418 -0.003 RESID 36 (E): H 7.769 7.769 8.075 -0.306 RESID 37 (K): N 123.775 123.775 120.695 3.080 RESID 37 (K): HA 4.423 4.423 4.184 0.239 RESID 37 (K): C 176.067 176.067 176.058 0.009 RESID 37 (K): CA 56.901 56.901 57.304 -0.403 RESID 37 (K): CB 33.674 33.674 33.198 0.476 RESID 37 (K): H 8.667 8.667 8.620 0.047 RESID 38 (L): N 126.658 126.658 121.864 4.794 RESID 38 (L): HA 4.227 4.227 4.804 -0.577 RESID 38 (L): C 174.332 174.332 175.479 -1.147 RESID 38 (L): CA 53.343 53.343 53.792 -0.449 RESID 38 (L): CB 41.651 41.651 41.650 0.001 RESID 38 (L): H 10.455 10.455 8.688 1.767 RESID 39 (A): N 127.018 127.018 123.625 3.393 RESID 39 (A): HA 5.229 5.229 5.305 -0.076 RESID 39 (A): C 178.694 178.694 176.448 2.246 RESID 39 (A): CA 50.225 50.225 50.325 -0.100 RESID 39 (A): CB 21.349 21.349 21.170 0.179 RESID 39 (A): H 8.773 8.773 8.542 0.231 RESID 40 (L): N 126.771 126.771 124.174 2.597 RESID 40 (L): HA 4.354 4.354 4.552 -0.198 RESID 40 (L): C 178.309 178.309 176.590 1.719 RESID 40 (L): CA 56.845 56.845 56.108 0.737 RESID 40 (L): CB 43.323 43.323 42.787 0.536 RESID 40 (L): H 9.665 9.665 8.773 0.892 RESID 41 (T): N 126.578 126.578 125.074 1.504 RESID 41 (T): HA 4.916 4.916 5.173 -0.257 RESID 41 (T): C 172.547 172.547 173.285 -0.738 RESID 41 (T): CA 63.253 63.253 61.429 1.824 RESID 41 (T): CB 71.832 71.832 70.871 0.961 RESID 41 (T): H 9.802 9.802 9.096 0.706 RESID 42 (Y): N 130.506 130.506 129.553 0.953 RESID 42 (Y): HA 5.102 5.102 4.589 0.513 RESID 42 (Y): CA 53.986 53.986 57.484 -3.498 RESID 42 (Y): CB 39.155 39.155 39.337 -0.181 RESID 42 (Y): H 9.428 9.428 8.847 0.581 RESID 43 (P): HA 4.490 4.490 4.395 0.095 RESID 43 (P): CA 63.573 63.573 62.933 0.640 RESID 43 (P): CB 32.644 32.644 32.965 -0.321 RESID 44 (G): N 113.736 113.736 105.989 7.747 RESID 44 (G): C 171.790 171.790 173.113 -1.323 RESID 44 (G): CA 45.716 45.716 44.604 1.112 RESID 44 (G): H 8.337 8.337 6.981 1.356 RESID 45 (R): N 113.899 113.899 116.161 -2.262 RESID 45 (R): HA 4.576 4.576 4.602 -0.026 RESID 45 (R): C 175.151 175.151 174.261 0.890 RESID 45 (R): CA 54.165 54.165 55.087 -0.922 RESID 45 (R): CB 33.219 33.219 31.728 1.491 RESID 45 (R): H 6.463 6.463 7.126 -0.663 RESID 46 (Q): N 119.000 119.000 119.634 -0.634 RESID 46 (Q): HA 4.449 4.449 4.351 0.098 RESID 46 (Q): C 177.282 177.282 176.398 0.884 RESID 46 (Q): CA 56.613 56.613 55.922 0.691 RESID 46 (Q): CB 30.496 30.496 29.508 0.988 RESID 46 (Q): H 8.683 8.683 8.275 0.408 RESID 47 (R): N 113.526 113.526 117.927 -4.401 RESID 47 (R): HA 3.530 3.530 3.980 -0.450 RESID 47 (R): C 174.130 174.130 175.109 -0.979 RESID 47 (R): CA 58.816 58.816 57.119 1.697 RESID 47 (R): CB 29.070 29.070 27.373 1.696 RESID 47 (R): H 9.677 9.677 8.631 1.046 RESID 48 (T): N 114.672 114.672 114.945 -0.273 RESID 48 (T): HA 4.938 4.938 4.780 0.158 RESID 48 (T): CA 59.987 59.987 60.013 -0.026 RESID 48 (T): CB 71.947 71.947 71.390 0.557 RESID 48 (T): H 8.104 8.104 7.603 0.501 RESID 49 (P): HA 4.368 4.368 4.776 -0.408 RESID 49 (P): C 175.651 175.651 176.172 -0.521 RESID 49 (P): CA 64.181 64.181 62.312 1.869 RESID 49 (P): CB 32.697 32.697 32.181 0.516 RESID 50 (V): N 122.562 122.562 122.463 0.099 RESID 50 (V): HA 3.947 3.947 4.191 -0.244 RESID 50 (V): C 174.493 174.493 176.060 -1.567 RESID 50 (V): CA 63.811 63.811 62.382 1.429 RESID 50 (V): CB 32.168 32.168 33.043 -0.875 RESID 50 (V): H 8.123 8.123 8.613 -0.490 RESID 51 (T): N 113.549 113.549 117.355 -3.806 RESID 51 (T): HA 5.372 5.372 4.602 0.770 RESID 51 (T): C 174.841 174.841 172.595 2.246 RESID 51 (T): CA 59.196 59.196 60.824 -1.628 RESID 51 (T): CB 72.703 72.703 71.809 0.894 RESID 51 (T): H 7.057 7.057 7.999 -0.942 RESID 52 (V): N 107.374 107.374 120.573 -13.199 RESID 52 (V): HA 5.514 5.514 5.131 0.383 RESID 52 (V): C 175.697 175.697 173.638 2.059 RESID 52 (V): CA 58.472 58.472 59.983 -1.511 RESID 52 (V): CB 34.774 34.774 34.357 0.417 RESID 52 (V): H 8.062 8.062 8.240 -0.178 RESID 53 (S): N 114.662 114.662 122.546 -7.884 RESID 53 (S): HA 4.690 4.690 4.977 -0.287 RESID 53 (S): CA 56.828 56.828 56.453 0.375 RESID 53 (S): CB 64.789 64.789 65.923 -1.134 RESID 53 (S): H 8.681 8.681 8.905 -0.224 RESID 54 (P): HA 4.776 4.776 4.574 0.202 RESID 54 (P): C 177.724 177.724 176.227 1.497 RESID 54 (P): CA 63.425 63.425 62.939 0.486 RESID 54 (P): CB 32.097 32.097 32.293 -0.196 RESID 55 (L): N 128.655 128.655 123.348 5.307 RESID 55 (L): HA 4.527 4.527 4.594 -0.067 RESID 55 (L): C 178.696 178.696 176.073 2.623 RESID 55 (L): CA 56.246 56.246 54.122 2.124 RESID 55 (L): CB 43.606 43.606 44.218 -0.612 RESID 55 (L): H 8.675 8.675 8.042 0.633 RESID 56 (D): N 126.651 126.651 123.351 3.300 RESID 56 (D): HA 4.709 4.709 4.640 0.069 RESID 56 (D): C 177.729 177.729 176.778 0.951 RESID 56 (D): CA 53.623 53.623 53.900 -0.277 RESID 56 (D): CB 41.632 41.632 41.784 -0.152 RESID 56 (D): H 9.683 9.683 8.779 0.904 RESID 57 (G): N 109.299 109.299 108.704 0.595 RESID 57 (G): C 174.558 174.558 174.574 -0.016 RESID 57 (G): CA 45.955 45.955 44.592 1.363 RESID 57 (G): H 8.157 8.157 8.208 -0.051 RESID 58 (S): N 116.740 116.740 116.319 0.421 RESID 58 (S): HA 4.288 4.288 4.515 -0.227 RESID 58 (S): C 177.252 177.252 176.111 1.141 RESID 58 (S): CA 58.737 58.737 57.204 1.533 RESID 58 (S): CB 64.576 64.576 64.154 0.422 RESID 58 (S): H 8.328 8.328 8.217 0.111 RESID 59 (S): N 119.768 119.768 118.345 1.423 RESID 59 (S): HA 4.046 4.046 4.257 -0.211 RESID 59 (S): C 176.671 176.671 176.120 0.551 RESID 59 (S): CA 61.691 61.691 59.917 1.774 RESID 59 (S): CB 63.154 63.154 62.925 0.229 RESID 59 (S): H 9.020 9.020 8.822 0.198 RESID 60 (E): N 119.133 119.133 121.963 -2.830 RESID 60 (E): HA 4.186 4.186 4.045 0.141 RESID 60 (E): C 177.435 177.435 177.272 0.163 RESID 60 (E): CA 60.033 60.033 58.763 1.270 RESID 60 (E): CB 28.226 28.226 29.705 -1.479 RESID 60 (E): H 8.832 8.832 7.737 1.095 RESID 61 (Q): N 118.818 118.818 114.717 4.101 RESID 61 (Q): HA 5.177 5.177 5.008 0.169 RESID 61 (Q): C 173.254 173.254 175.226 -1.972 RESID 61 (Q): CA 54.373 54.373 54.802 -0.429 RESID 61 (Q): CB 27.922 27.922 29.535 -1.613 RESID 61 (Q): H 7.648 7.648 7.615 0.033 RESID 62 (A): N 122.562 122.562 122.180 0.382 RESID 62 (A): HA 5.064 5.064 4.536 0.528 RESID 62 (A): C 176.637 176.637 175.334 1.303 RESID 62 (A): CA 51.179 51.179 51.225 -0.046 RESID 62 (A): CB 20.595 20.595 21.208 -0.613 RESID 62 (A): H 7.315 7.315 6.888 0.427 RESID 63 (W): N 124.787 124.787 119.774 5.013 RESID 63 (W): HA 4.964 4.964 5.284 -0.320 RESID 63 (W): C 174.351 174.351 175.233 -0.882 RESID 63 (W): CA 55.902 55.902 56.327 -0.425 RESID 63 (W): CB 32.117 32.117 33.843 -1.726 RESID 63 (W): H 9.544 9.544 8.857 0.687 RESID 64 (I): N 122.482 122.482 119.190 3.292 RESID 64 (I): HA 4.694 4.694 5.078 -0.384 RESID 64 (I): C 177.078 177.078 174.236 2.842 RESID 64 (I): CA 61.031 61.031 60.498 0.533 RESID 64 (I): CB 40.369 40.369 41.609 -1.240 RESID 64 (I): H 10.235 10.235 9.347 0.888 RESID 65 (L): N 132.183 132.183 128.520 3.663 RESID 65 (L): HA 5.465 5.465 5.535 -0.070 RESID 65 (L): C 177.048 177.048 174.481 2.567 RESID 65 (L): CA 54.349 54.349 53.638 0.711 RESID 65 (L): CB 42.344 42.344 46.284 -3.940 RESID 65 (L): H 9.432 9.432 9.236 0.196 RESID 66 (R): N 120.807 120.807 125.014 -4.207 RESID 66 (R): HA 4.888 4.888 5.001 -0.113 RESID 66 (R): C 175.275 175.275 174.751 0.524 RESID 66 (R): CA 55.055 55.055 54.611 0.444 RESID 66 (R): CB 32.991 32.991 33.766 -0.775 RESID 66 (R): H 8.491 8.491 8.487 0.004 RESID 67 (S): N 119.709 119.709 118.511 1.198 RESID 67 (S): HA 3.186 3.186 3.259 -0.073 RESID 67 (S): C 174.508 174.508 173.568 0.940 RESID 67 (S): CA 58.521 58.521 58.812 -0.291 RESID 67 (S): CB 62.590 62.590 63.146 -0.556 RESID 67 (S): H 8.557 8.557 8.713 -0.156 RESID 68 (Y): N 131.011 131.011 127.749 3.262 RESID 68 (Y): HA 4.448 4.448 4.654 -0.206 RESID 68 (Y): C 174.687 174.687 174.786 -0.099 RESID 68 (Y): CA 59.765 59.765 58.633 1.132 RESID 68 (Y): CB 38.988 38.988 40.948 -1.960 RESID 68 (Y): H 8.531 8.531 8.575 -0.044 RESID 69 (D): N 117.066 117.066 120.200 -3.134 RESID 69 (D): HA 4.625 4.625 4.864 -0.239 RESID 69 (D): C 176.455 176.455 175.902 0.553 RESID 69 (D): CA 53.091 53.091 53.997 -0.906 RESID 69 (D): CB 42.147 42.147 42.847 -0.700 RESID 69 (D): H 7.122 7.122 7.817 -0.695 RESID 70 (S): N 122.869 122.869 119.189 3.680 RESID 70 (S): HA 4.270 4.270 4.086 0.184 RESID 70 (S): C 177.010 177.010 175.927 1.083 RESID 70 (S): CA 60.837 60.837 61.132 -0.295 RESID 70 (S): CB 62.722 62.722 63.338 -0.616 RESID 70 (S): H 8.757 8.757 8.694 0.063 RESID 71 (N): N 119.873 119.873 119.416 0.457 RESID 71 (N): HA 4.571 4.571 4.602 -0.031 RESID 71 (N): C 176.226 176.226 175.941 0.285 RESID 71 (N): CA 55.714 55.714 55.385 0.329 RESID 71 (N): CB 38.641 38.641 38.514 0.127 RESID 71 (N): H 8.342 8.342 8.639 -0.297 RESID 72 (S): N 112.202 112.202 113.048 -0.846 RESID 72 (S): HA 4.567 4.567 4.708 -0.141 RESID 72 (S): C 173.789 173.789 173.064 0.725 RESID 72 (S): CA 57.816 57.816 57.562 0.254 RESID 72 (S): CB 63.935 63.935 64.591 -0.656 RESID 72 (S): H 7.560 7.560 7.580 -0.020 RESID 73 (N): N 117.437 117.437 118.551 -1.114 RESID 73 (N): HA 4.534 4.534 4.473 0.061 RESID 73 (N): C 173.647 173.647 174.329 -0.682 RESID 73 (N): CA 54.523 54.523 54.556 -0.034 RESID 73 (N): CB 37.213 37.213 37.133 0.080 RESID 73 (N): H 7.940 7.940 7.789 0.151 RESID 74 (T): N 104.227 104.227 108.605 -4.378 RESID 74 (T): HA 5.477 5.477 5.150 0.327 RESID 74 (T): C 176.824 176.824 173.869 2.955 RESID 74 (T): CA 59.768 59.768 61.217 -1.449 RESID 74 (T): CB 71.985 71.985 70.375 1.610 RESID 74 (T): H 7.737 7.737 7.871 -0.134 RESID 75 (W): N 124.636 124.636 124.259 0.377 RESID 75 (W): HA 5.207 5.207 5.426 -0.219 RESID 75 (W): C 175.876 175.876 176.345 -0.469 RESID 75 (W): CA 57.606 57.606 56.205 1.401 RESID 75 (W): CB 33.516 33.516 33.305 0.211 RESID 75 (W): H 9.442 9.442 9.346 0.096 RESID 76 (T): N 110.544 110.544 114.233 -3.689 RESID 76 (T): HA 5.129 5.129 4.990 0.139 RESID 76 (T): C 174.506 174.506 174.489 0.017 RESID 76 (T): CA 60.561 60.561 61.262 -0.701 RESID 76 (T): CB 71.688 71.688 70.142 1.546 RESID 76 (T): H 9.415 9.415 9.437 -0.022 RESID 77 (I): N 121.567 121.567 123.115 -1.548 RESID 77 (I): HA 5.139 5.139 5.236 -0.096 RESID 77 (I): C 176.148 176.148 175.157 0.991 RESID 77 (I): CA 61.708 61.708 59.711 1.998 RESID 77 (I): CB 40.987 40.987 40.160 0.827 RESID 77 (I): H 9.255 9.255 8.509 0.746 RESID 78 (S): N 122.269 122.269 121.228 1.041 RESID 78 (S): HA 5.601 5.601 5.369 0.232 RESID 78 (S): CA 55.835 55.835 56.067 -0.232 RESID 78 (S): CB 65.858 65.858 66.467 -0.609 RESID 78 (S): H 9.226 9.226 8.769 0.457 RESID 79 (P): HA 3.864 3.864 4.311 -0.447 RESID 79 (P): C 178.175 178.175 177.399 0.776 RESID 79 (P): CA 62.884 62.884 62.183 0.701 RESID 79 (P): CB 30.272 30.272 31.983 -1.710 RESID 80 (V): N 121.906 121.906 117.358 4.548 RESID 80 (V): HA 3.581 3.581 3.761 -0.180 RESID 80 (V): C 177.751 177.751 176.960 0.791 RESID 80 (V): CA 66.067 66.067 64.896 1.171 RESID 80 (V): CB 31.485 31.485 31.093 0.392 RESID 80 (V): H 7.328 7.328 7.628 -0.300 RESID 81 (G): N 104.643 104.643 106.622 -1.979 RESID 81 (G): C 174.979 174.979 174.814 0.165 RESID 81 (G): CA 45.088 45.088 45.125 -0.037 RESID 81 (G): H 8.949 8.949 8.344 0.605 RESID 82 (S): N 111.865 111.865 116.267 -4.402 RESID 82 (S): HA 4.646 4.646 4.890 -0.244 RESID 82 (S): CA 55.441 55.441 55.617 -0.176 RESID 82 (S): CB 62.277 62.277 63.937 -1.660 RESID 82 (S): H 6.968 6.968 7.121 -0.153 RESID 83 (P): HA 4.347 4.347 4.569 -0.222 RESID 83 (P): C 176.660 176.660 176.698 -0.038 RESID 83 (P): CA 65.203 65.203 64.439 0.764 RESID 83 (P): CB 32.819 32.819 31.928 0.891 RESID 84 (N): N 116.542 116.542 114.939 1.603 RESID 84 (N): HA 5.001 5.001 4.598 0.403 RESID 84 (N): C 175.825 175.825 175.276 0.549 RESID 84 (N): CA 52.891 52.891 53.887 -0.996 RESID 84 (N): CB 38.744 38.744 38.461 0.283 RESID 84 (N): H 8.502 8.502 8.479 0.023 RESID 85 (S): N 114.633 114.633 113.359 1.274 RESID 85 (S): HA 4.624 4.624 4.850 -0.226 RESID 85 (S): C 172.963 172.963 172.216 0.747 RESID 85 (S): CA 59.210 59.210 57.808 1.402 RESID 85 (S): CB 64.697 64.697 66.652 -1.955 RESID 85 (S): H 7.980 7.980 7.866 0.114 RESID 86 (Q): N 119.016 119.016 118.282 0.734 RESID 86 (Q): HA 5.446 5.446 5.608 -0.162 RESID 86 (Q): CA 54.452 54.452 54.357 0.095 RESID 86 (Q): CB 34.398 34.398 34.321 0.077 RESID 86 (Q): H 9.399 9.399 9.123 0.276 RESID 87 (I): N 119.691 119.691 118.990 0.701 RESID 87 (I): HA 4.575 4.575 5.160 -0.585 RESID 87 (I): C 176.505 176.505 176.053 0.452 RESID 87 (I): CA 63.494 63.494 58.977 4.516 RESID 87 (I): CB 38.197 38.197 39.361 -1.165 RESID 87 (I): H 8.970 8.970 8.273 0.697 RESID 88 (G): N 118.378 118.378 114.526 3.852 RESID 88 (G): C 171.397 171.397 171.641 -0.244 RESID 88 (G): CA 43.604 43.604 45.042 -1.438 RESID 88 (G): H 9.752 9.752 9.079 0.673 RESID 89 (W): N 122.749 122.749 121.953 0.796 RESID 89 (W): HA 4.598 4.598 5.408 -0.810 RESID 89 (W): C 175.924 175.924 174.754 1.170 RESID 89 (W): CA 56.283 56.283 56.062 0.221 RESID 89 (W): CB 30.086 30.086 32.458 -2.372 RESID 89 (W): H 8.215 8.215 8.199 0.016 RESID 90 (G): N 116.305 116.305 110.558 5.747 RESID 90 (G): C 173.725 173.725 172.422 1.303 RESID 90 (G): CA 45.055 45.055 44.553 0.502 RESID 90 (G): H 8.922 8.922 8.224 0.698 RESID 91 (A): N 123.795 123.795 122.101 1.694 RESID 91 (A): HA 4.243 4.243 4.163 0.080 RESID 91 (A): C 178.510 178.510 178.935 -0.425 RESID 91 (A): CA 53.490 53.490 53.440 0.050 RESID 91 (A): CB 18.409 18.409 18.785 -0.376 RESID 91 (A): H 8.367 8.367 8.155 0.212 RESID 92 (G): N 108.871 108.871 112.768 -3.897 RESID 92 (G): C 174.528 174.528 174.845 -0.317 RESID 92 (G): CA 45.258 45.258 44.714 0.544 RESID 92 (G): H 8.776 8.776 8.614 0.162 RESID 93 (N): N 114.921 114.921 117.262 -2.341 RESID 93 (N): HA 4.449 4.449 4.778 -0.329 RESID 93 (N): C 172.774 172.774 174.059 -1.285 RESID 93 (N): CA 54.973 54.973 54.411 0.562 RESID 93 (N): CB 36.329 36.329 36.967 -0.638 RESID 93 (N): H 8.647 8.647 8.287 0.360 RESID 94 (V): N 112.437 112.437 112.734 -0.297 RESID 94 (V): HA 5.065 5.065 4.632 0.433 RESID 94 (V): CA 56.915 56.915 58.463 -1.548 RESID 94 (V): CB 34.155 34.155 34.462 -0.307 RESID 94 (V): H 6.989 6.989 7.473 -0.484 RESID 95 (P): HA 4.928 4.928 5.003 -0.075 RESID 95 (P): C 176.041 176.041 176.141 -0.100 RESID 95 (P): CA 61.201 61.201 62.375 -1.174 RESID 95 (P): CB 30.725 30.725 31.616 -0.891 RESID 96 (V): N 113.564 113.564 117.025 -3.461 RESID 96 (V): HA 4.735 4.735 4.837 -0.102 RESID 96 (V): C 173.656 173.656 175.019 -1.363 RESID 96 (V): CA 58.853 58.853 59.608 -0.756 RESID 96 (V): CB 37.153 37.153 35.566 1.587 RESID 96 (V): H 8.199 8.199 8.898 -0.699 RESID 97 (V): N 122.328 122.328 122.697 -0.369 RESID 97 (V): HA 4.631 4.631 4.551 0.080 RESID 97 (V): C 174.776 174.776 175.646 -0.870 RESID 97 (V): CA 63.657 63.657 63.053 0.604 RESID 97 (V): CB 31.128 31.128 32.010 -0.882 RESID 97 (V): H 8.957 8.957 8.420 0.537 RESID 98 (L): N 130.258 130.258 125.936 4.322 RESID 98 (L): HA 5.050 5.050 4.972 0.078 RESID 98 (L): CA 52.823 52.823 51.547 1.276 RESID 98 (L): CB 46.118 46.118 44.878 1.240 RESID 98 (L): H 9.245 9.245 9.113 0.132 RESID 99 (P): HA 4.779 4.779 4.719 0.060 RESID 99 (P): CA 61.489 61.489 61.077 0.412 RESID 99 (P): CB 30.454 30.454 30.978 -0.524 RESID 100 (P): HA 3.985 3.985 4.517 -0.532 RESID 100 (P): C 177.309 177.309 175.759 1.550 RESID 100 (P): CA 63.824 63.824 63.036 0.788 RESID 100 (P): CB 32.105 32.105 32.342 -0.237 RESID 101 (N): N 119.284 119.284 125.686 -6.402 RESID 101 (N): HA 4.542 4.542 4.619 -0.077 RESID 101 (N): C 171.920 171.920 173.826 -1.906 RESID 101 (N): CA 53.200 53.200 53.776 -0.576 RESID 101 (N): CB 37.625 37.625 39.309 -1.684 RESID 101 (N): H 7.273 7.273 9.297 -2.024 RESID 102 (N): N 115.674 115.674 116.371 -0.697 RESID 102 (N): HA 3.918 3.918 4.705 -0.787 RESID 102 (N): C 173.264 173.264 174.314 -1.050 RESID 102 (N): CA 54.039 54.039 52.772 1.268 RESID 102 (N): CB 36.982 36.982 37.949 -0.967 RESID 102 (N): H 8.197 8.197 7.782 0.415 RESID 103 (Y): N 118.775 118.775 121.584 -2.809 RESID 103 (Y): HA 4.485 4.485 4.333 0.152 RESID 103 (Y): C 175.248 175.248 174.860 0.388 RESID 103 (Y): CA 57.490 57.490 59.962 -2.472 RESID 103 (Y): CB 37.532 37.532 38.495 -0.963 RESID 103 (Y): H 7.745 7.745 7.364 0.381 RESID 104 (V): N 116.205 116.205 116.013 0.192 RESID 104 (V): HA 4.977 4.977 4.899 0.078 RESID 104 (V): C 174.361 174.361 173.564 0.797 RESID 104 (V): CA 58.251 58.251 59.847 -1.597 RESID 104 (V): CB 35.543 35.543 35.335 0.208 RESID 104 (V): H 7.498 7.498 8.048 -0.550 RESID 105 (W): N 119.557 119.557 119.209 0.348 RESID 105 (W): HA 4.875 4.875 5.043 -0.168 RESID 105 (W): C 175.526 175.526 176.009 -0.483 RESID 105 (W): CA 54.884 54.884 55.330 -0.446 RESID 105 (W): CB 32.539 32.539 32.673 -0.134 RESID 105 (W): H 8.926 8.926 9.114 -0.188 RESID 106 (T): N 120.480 120.480 119.843 0.637 RESID 106 (T): HA 4.966 4.966 4.906 0.060 RESID 106 (T): C 174.177 174.177 174.065 0.112 RESID 106 (T): CA 62.091 62.091 63.906 -1.815 RESID 106 (T): CB 69.649 69.649 69.233 0.416 RESID 106 (T): H 9.525 9.525 9.150 0.375 RESID 107 (L): N 127.146 127.146 128.423 -1.277 RESID 107 (L): HA 4.827 4.827 5.128 -0.301 RESID 107 (L): CA 53.709 53.709 53.574 0.135 RESID 107 (L): CB 41.523 41.523 43.103 -1.580 RESID 107 (L): H 7.591 7.591 8.812 -1.221 RESID 108 (T): N 119.928 119.928 121.371 -1.443 RESID 108 (T): HA 4.411 4.411 4.590 -0.179 RESID 108 (T): C 173.319 173.319 172.996 0.323 RESID 108 (T): CA 62.243 62.243 61.549 0.694 RESID 108 (T): CB 70.138 70.138 71.077 -0.939 RESID 108 (T): H 8.141 8.141 9.028 -0.887 RESID 109 (L): N 130.557 130.557 129.061 1.496 RESID 109 (L): HA 3.545 3.545 3.895 -0.350 RESID 109 (L): C 175.217 175.217 176.517 -1.300 RESID 109 (L): CA 55.286 55.286 54.941 0.345 RESID 109 (L): CB 40.606 40.606 42.899 -2.293 RESID 109 (L): H 8.924 8.924 8.751 0.173 RESID 110 (T): N 120.160 120.160 115.058 5.102 RESID 110 (T): HA 4.911 4.911 4.793 0.118 RESID 110 (T): CA 60.141 60.141 60.016 0.125 RESID 110 (T): CB 72.785 72.785 70.784 2.001 RESID 110 (T): H 7.677 7.677 8.385 -0.708 RESID 111 (S): HA 4.204 4.204 4.252 -0.048 RESID 111 (S): C 174.755 174.755 175.240 -0.485 RESID 111 (S): CA 60.710 60.710 59.431 1.280 RESID 111 (S): CB 62.660 62.660 62.874 -0.214 RESID 112 (G): N 107.313 107.313 107.953 -0.640 RESID 112 (G): C 173.023 173.023 172.904 0.119 RESID 112 (G): CA 44.150 44.150 45.143 -0.993 RESID 112 (G): H 8.249 8.249 7.481 0.768 RESID 113 (G): N 105.618 105.618 107.823 -2.205 RESID 113 (G): C 175.844 175.844 171.841 4.003 RESID 113 (G): CA 42.759 42.759 45.974 -3.215 RESID 113 (G): H 7.444 7.444 7.345 0.099 RESID 114 (Y): N 121.548 121.548 118.353 3.195 RESID 114 (Y): HA 4.852 4.852 5.461 -0.609 RESID 114 (Y): C 175.605 175.605 174.375 1.230 RESID 114 (Y): CA 61.263 61.263 56.431 4.832 RESID 114 (Y): CB 38.933 38.933 43.436 -4.503 RESID 114 (Y): H 9.677 9.677 8.961 0.716 RESID 115 (N): N 123.274 123.274 117.568 5.706 RESID 115 (N): HA 5.098 5.098 5.225 -0.127 RESID 115 (N): C 174.355 174.355 173.100 1.255 RESID 115 (N): CA 51.046 51.046 52.524 -1.478 RESID 115 (N): CB 40.349 40.349 42.711 -2.362 RESID 115 (N): H 9.350 9.350 8.939 0.411 RESID 116 (I): N 130.611 130.611 121.757 8.854 RESID 116 (I): HA 4.239 4.239 4.885 -0.646 RESID 116 (I): C 173.998 173.998 174.246 -0.248 RESID 116 (I): CA 62.199 62.199 59.950 2.249 RESID 116 (I): CB 37.100 37.100 40.187 -3.087 RESID 116 (I): H 9.473 9.473 8.364 1.109 RESID 117 (Q): N 121.633 121.633 124.903 -3.270 RESID 117 (Q): HA 5.935 5.935 5.027 0.908 RESID 117 (Q): C 177.902 177.902 175.968 1.934 RESID 117 (Q): CA 53.320 53.320 53.998 -0.678 RESID 117 (Q): CB 37.457 37.457 33.612 3.845 RESID 117 (Q): H 8.781 8.781 8.734 0.047 RESID 118 (D): N 116.836 116.836 119.983 -3.147 RESID 118 (D): HA 4.783 4.783 3.918 0.865 RESID 118 (D): C 178.084 178.084 176.619 1.465 RESID 118 (D): CA 54.770 54.770 56.210 -1.440 RESID 118 (D): CB 40.368 40.368 41.215 -0.847 RESID 118 (D): H 9.330 9.330 8.505 0.825 RESID 119 (G): N 111.037 111.037 108.111 2.926 RESID 119 (G): C 174.196 174.196 175.509 -1.313 RESID 119 (G): CA 46.976 46.976 44.918 2.058 RESID 119 (G): H 8.986 8.986 8.317 0.669 RESID 120 (K): N 114.809 114.809 121.760 -6.951 RESID 120 (K): HA 4.349 4.349 4.484 -0.135 RESID 120 (K): C 175.174 175.174 176.161 -0.987 RESID 120 (K): CA 55.933 55.933 54.493 1.440 RESID 120 (K): CB 32.476 32.476 32.573 -0.097 RESID 120 (K): H 7.045 7.045 8.733 -1.688 RESID 121 (R): N 116.291 116.291 114.067 2.224 RESID 121 (R): HA 3.586 3.586 4.093 -0.507 RESID 121 (R): C 175.097 175.097 177.111 -2.014 RESID 121 (R): CA 58.069 58.069 57.347 0.722 RESID 121 (R): CB 26.623 26.623 26.563 0.060 RESID 121 (R): H 7.683 7.683 7.885 -0.202 RESID 122 (T): N 113.730 113.730 110.504 3.226 RESID 122 (T): HA 4.540 4.540 4.193 0.347 RESID 122 (T): C 175.302 175.302 174.401 0.901 RESID 122 (T): CA 62.871 62.871 64.188 -1.317 RESID 122 (T): CB 71.552 71.552 69.616 1.936 RESID 122 (T): H 11.059 11.059 8.153 2.906 RESID 123 (V): N 118.350 118.350 115.511 2.839 RESID 123 (V): HA 4.810 4.810 4.597 0.213 RESID 123 (V): C 174.730 174.730 173.671 1.059 RESID 123 (V): CA 60.311 60.311 60.048 0.263 RESID 123 (V): CB 37.082 37.082 34.907 2.175 RESID 123 (V): H 8.181 8.181 7.711 0.470 RESID 124 (S): N 113.053 113.053 113.947 -0.894 RESID 124 (S): HA 5.820 5.820 5.176 0.644 RESID 124 (S): C 175.521 175.521 173.424 2.097 RESID 124 (S): CA 58.087 58.087 57.037 1.050 RESID 124 (S): CB 67.405 67.405 65.999 1.406 RESID 124 (S): H 9.138 9.138 8.689 0.449 RESID 125 (W): N 124.900 124.900 124.941 -0.041 RESID 125 (W): HA 5.610 5.610 5.025 0.585 RESID 125 (W): C 178.114 178.114 177.520 0.594 RESID 125 (W): CA 55.474 55.474 56.155 -0.681 RESID 125 (W): CB 30.023 30.023 28.853 1.170 RESID 125 (W): H 8.843 8.843 8.017 0.826 RESID 126 (S): N 119.243 119.243 113.835 5.408 RESID 126 (S): HA 5.443 5.443 5.353 0.090 RESID 126 (S): C 171.668 171.668 172.868 -1.200 RESID 126 (S): CA 58.696 58.696 57.209 1.487 RESID 126 (S): CB 66.176 66.176 66.255 -0.079 RESID 126 (S): H 9.835 9.835 9.273 0.562 RESID 127 (L): N 113.708 113.708 117.660 -3.952 RESID 127 (L): HA 5.155 5.155 4.664 0.491 RESID 127 (L): C 176.563 176.563 176.667 -0.104 RESID 127 (L): CA 52.645 52.645 53.444 -0.798 RESID 127 (L): CB 43.696 43.696 45.237 -1.541 RESID 127 (L): H 6.559 6.559 8.260 -1.701 RESID 128 (N): N 121.739 121.739 118.703 3.036 RESID 128 (N): HA 4.689 4.689 5.017 -0.328 RESID 128 (N): C 175.452 175.452 175.619 -0.167 RESID 128 (N): CA 56.007 56.007 54.758 1.249 RESID 128 (N): CB 39.291 39.291 40.745 -1.454 RESID 128 (N): H 8.662 8.662 9.733 -1.071 RESID 129 (N): N 119.586 119.586 116.525 3.061 RESID 129 (N): HA 4.997 4.997 4.881 0.116 RESID 129 (N): C 175.900 175.900 174.907 0.993 RESID 129 (N): CA 54.233 54.233 52.710 1.523 RESID 129 (N): CB 41.256 41.256 39.450 1.806 RESID 129 (N): H 10.962 10.962 8.766 2.196 RESID 130 (A): N 128.292 128.292 122.287 6.005 RESID 130 (A): HA 3.570 3.570 4.083 -0.513 RESID 130 (A): C 172.620 172.620 176.090 -3.470 RESID 130 (A): CA 52.639 52.639 53.378 -0.739 RESID 130 (A): CB 16.100 16.100 16.944 -0.844 RESID 130 (A): H 10.629 10.629 8.226 2.403 RESID 131 (T): N 105.584 105.584 109.441 -3.857 RESID 131 (T): HA 4.462 4.462 4.727 -0.265 RESID 131 (T): C 173.552 173.552 174.303 -0.751 RESID 131 (T): CA 58.338 58.338 59.170 -0.832 RESID 131 (T): CB 71.569 71.569 71.668 -0.100 RESID 131 (T): H 7.092 7.092 7.948 -0.856 RESID 132 (A): N 121.773 121.773 123.904 -2.131 RESID 132 (A): HA 3.749 3.749 4.052 -0.303 RESID 132 (A): C 178.819 178.819 178.105 0.714 RESID 132 (A): CA 54.284 54.284 52.248 2.036 RESID 132 (A): CB 18.227 18.227 18.820 -0.593 RESID 132 (A): H 8.952 8.952 8.622 0.330 RESID 133 (G): N 113.965 113.965 110.439 3.526 RESID 133 (G): C 173.453 173.453 174.760 -1.307 RESID 133 (G): CA 45.166 45.166 44.942 0.224 RESID 133 (G): H 9.016 9.016 8.440 0.576 RESID 134 (E): N 123.460 123.460 121.217 2.243 RESID 134 (E): HA 3.958 3.958 4.191 -0.233 RESID 134 (E): C 176.120 176.120 175.171 0.949 RESID 134 (E): CA 57.399 57.399 56.539 0.860 RESID 134 (E): CB 31.385 31.385 30.629 0.756 RESID 134 (E): H 7.598 7.598 7.523 0.075 RESID 135 (E): N 122.633 122.633 122.705 -0.072 RESID 135 (E): HA 4.311 4.311 4.466 -0.155 RESID 135 (E): C 176.014 176.014 175.717 0.297 RESID 135 (E): CA 56.182 56.182 54.912 1.270 RESID 135 (E): CB 29.453 29.453 31.701 -2.248 RESID 135 (E): H 8.258 8.258 8.635 -0.377 RESID 136 (V): N 123.635 123.635 125.230 -1.595 RESID 136 (V): HA 3.692 3.692 3.791 -0.099 RESID 136 (V): C 173.932 173.932 175.125 -1.193 RESID 136 (V): CA 63.832 63.832 63.143 0.689 RESID 136 (V): CB 31.864 31.864 32.385 -0.521 RESID 136 (V): H 7.267 7.267 8.483 -1.216 RESID 137 (S): N 118.950 118.950 121.548 -2.598 RESID 137 (S): HA 4.887 4.887 5.021 -0.134 RESID 137 (S): C 173.780 173.780 173.047 0.733 RESID 137 (S): CA 57.895 57.895 56.789 1.106 RESID 137 (S): CB 65.027 65.027 66.858 -1.831 RESID 137 (S): H 8.454 8.454 8.400 0.054 RESID 138 (I): N 123.511 123.511 119.834 3.677 RESID 138 (I): HA 4.248 4.248 4.971 -0.723 RESID 138 (I): C 176.142 176.142 175.612 0.530 RESID 138 (I): CA 60.850 60.850 59.477 1.373 RESID 138 (I): CB 38.595 38.595 41.626 -3.031 RESID 138 (I): H 7.915 7.915 8.532 -0.617 RESID 139 (G): N 115.638 115.638 110.870 4.768 RESID 139 (G): C 171.947 171.947 173.276 -1.329 RESID 139 (G): CA 47.086 47.086 45.401 1.685 RESID 139 (G): H 8.490 8.490 8.394 0.096 RESID 140 (A): N 128.563 128.563 121.360 7.203 RESID 140 (A): HA 4.396 4.396 4.396 -0.000 RESID 140 (A): C 177.956 177.956 177.184 0.772 RESID 140 (A): CA 52.646 52.646 54.632 -1.986 RESID 140 (A): CB 19.204 19.204 18.953 0.251 RESID 140 (A): H 8.531 8.531 8.379 0.152 RESID 141 (D): N 120.886 120.886 114.612 6.274 RESID 141 (D): HA 4.598 4.598 4.582 0.016 RESID 141 (D): C 175.411 175.411 174.314 1.097 RESID 141 (D): CA 53.916 53.916 53.707 0.209 RESID 141 (D): CB 40.692 40.692 42.340 -1.648 RESID 141 (D): H 8.507 8.507 7.682 0.825 RESID 142 (A): N 125.604 125.604 123.237 2.367 RESID 142 (A): HA 4.517 4.517 4.656 -0.139 RESID 142 (A): C 177.671 177.671 177.962 -0.291 RESID 142 (A): CA 51.993 51.993 51.658 0.335 RESID 142 (A): CB 21.535 21.535 21.267 0.268 RESID 142 (A): H 7.894 7.894 8.177 -0.283 RESID 143 (T): N 118.085 118.085 117.419 0.666 RESID 143 (T): HA 3.744 3.744 4.112 -0.368 RESID 143 (T): C 175.464 175.464 175.087 0.377 RESID 143 (T): CA 64.548 64.548 65.038 -0.490 RESID 143 (T): CB 69.305 69.305 69.048 0.257 RESID 143 (T): H 8.268 8.268 8.889 -0.621 RESID 144 (F): N 118.635 118.635 116.306 2.329 RESID 144 (F): HA 4.346 4.346 4.694 -0.348 RESID 144 (F): C 176.209 176.209 175.123 1.086 RESID 144 (F): CA 61.462 61.462 57.895 3.567 RESID 144 (F): CB 39.604 39.604 39.237 0.367 RESID 144 (F): H 8.719 8.719 7.990 0.729 RESID 145 (S): N 113.446 113.446 114.447 -1.001 RESID 145 (S): HA 4.866 4.866 4.043 0.823 RESID 145 (S): C 176.605 176.605 175.273 1.332 RESID 145 (S): CA 59.432 59.432 57.382 2.050 RESID 145 (S): CB 62.167 62.167 63.240 -1.073 RESID 145 (S): H 8.657 8.657 7.231 1.426 RESID 146 (G): N 109.277 109.277 109.243 0.034 RESID 146 (G): C 174.293 174.293 173.836 0.457 RESID 146 (G): CA 44.940 44.940 45.289 -0.349 RESID 146 (G): H 7.467 7.467 7.543 -0.076 RESID 147 (R): N 122.863 122.863 118.727 4.136 RESID 147 (R): HA 5.441 5.441 4.824 0.617 RESID 147 (R): C 173.849 173.849 174.524 -0.675 RESID 147 (R): CA 52.227 52.227 55.038 -2.812 RESID 147 (R): CB 32.597 32.597 33.883 -1.286 RESID 147 (R): H 7.556 7.556 6.931 0.625 RESID 148 (W): N 118.465 118.465 120.589 -2.124 RESID 148 (W): HA 4.846 4.846 5.181 -0.335 RESID 148 (W): C 174.353 174.353 174.269 0.084 RESID 148 (W): CA 55.662 55.662 57.002 -1.340 RESID 148 (W): CB 31.999 31.999 33.451 -1.452 RESID 148 (W): H 8.709 8.709 9.308 -0.599 RESID 149 (V): N 125.852 125.852 118.197 7.655 RESID 149 (V): HA 4.143 4.143 4.529 -0.386 RESID 149 (V): C 173.613 173.613 173.347 0.266 RESID 149 (V): CA 61.740 61.740 59.897 1.843 RESID 149 (V): CB 32.383 32.383 35.178 -2.795 RESID 149 (V): H 9.700 9.700 8.844 0.856 RESID 150 (I): N 125.140 125.140 126.723 -1.583 RESID 150 (I): HA 4.862 4.862 5.086 -0.224 RESID 150 (I): C 175.661 175.661 175.157 0.504 RESID 150 (I): CA 60.821 60.821 59.413 1.408 RESID 150 (I): CB 38.820 38.820 39.091 -0.271 RESID 150 (I): H 7.747 7.747 7.931 -0.184 RESID 151 (E): N 126.762 126.762 128.308 -1.546 RESID 151 (E): HA 4.880 4.880 4.792 0.088 RESID 151 (E): C 174.424 174.424 174.946 -0.522 RESID 151 (E): CA 54.796 54.796 54.287 0.509 RESID 151 (E): CB 34.251 34.251 33.964 0.287 RESID 151 (E): H 8.892 8.892 8.973 -0.081 RESID 152 (K): N 126.299 126.299 123.126 3.173 RESID 152 (K): HA 3.861 3.861 3.814 0.047 RESID 152 (K): C 176.282 176.282 176.757 -0.475 RESID 152 (K): CA 57.505 57.505 56.721 0.784 RESID 152 (K): CB 33.336 33.336 32.547 0.789 RESID 152 (K): H 8.640 8.640 8.444 0.196 N HA C CA CB H RESID 8 (H): ----- 0.590 ----- -2.983 0.618 ----- RESID 9 (H): ----- -0.095 ----- -0.462 -0.225 ----- RESID 10 (H): 3.570 -0.145 -0.670 -0.876 -2.224 0.499 RESID 11 (S): 4.402 -0.261 -0.097 0.040 -2.106 -0.197 RESID 12 (G): 1.699 ----- 0.850 0.307 ----- 0.870 RESID 13 (D): 1.916 0.253 -0.086 -0.219 0.108 0.485 RESID 14 (S): -1.621 0.128 ----- -1.567 -0.015 -0.081 RESID 15 (P): ----- 0.032 0.309 -0.151 0.275 ----- RESID 16 (A): 2.899 0.227 -0.088 -0.263 1.502 -0.066 RESID 17 (V): 1.691 0.248 0.294 -1.234 0.010 0.281 RESID 18 (T): -2.886 -0.060 -0.053 0.589 0.718 -0.019 RESID 19 (L): 5.747 0.313 0.245 -0.071 2.104 -0.121 RESID 20 (S): 0.573 0.035 1.415 -0.764 0.869 -0.693 RESID 21 (A): 1.561 -0.222 0.717 1.678 -0.154 0.368 RESID 22 (G): -2.480 ----- -1.583 -0.336 ----- -0.568 RESID 23 (N): -0.557 0.180 0.649 -1.361 -1.325 -0.290 RESID 24 (Y): -1.375 0.010 1.300 1.001 0.181 1.105 RESID 25 (I): 2.575 0.033 1.042 0.860 -0.962 -0.098 RESID 26 (I): 1.415 -0.235 -0.011 0.249 0.852 0.508 RESID 27 (Y): -2.683 0.560 0.440 -0.225 0.666 0.281 RESID 28 (N): 1.859 -0.161 -1.767 1.923 1.768 0.082 RESID 29 (R): -5.532 -0.151 -3.788 0.741 0.178 -0.479 RESID 30 (V): 1.265 0.107 0.211 -1.668 -2.173 1.167 RESID 31 (L): 8.852 0.491 2.569 -1.825 3.111 1.437 RESID 32 (S): 1.343 0.325 ----- 1.553 -1.869 1.259 RESID 33 (P): ----- -0.597 -2.481 0.916 0.312 ----- RESID 34 (R): -8.946 0.203 -0.371 -1.255 0.056 -0.529 RESID 35 (G): 4.031 ----- -0.453 2.324 ----- 0.728 RESID 36 (E): -4.081 0.067 0.544 -1.087 -0.003 -0.306 RESID 37 (K): 3.080 0.239 0.009 -0.403 0.476 0.047 RESID 38 (L): 4.794 -0.577 -1.147 -0.449 0.001 1.767 RESID 39 (A): 3.393 -0.076 2.246 -0.100 0.179 0.231 RESID 40 (L): 2.597 -0.198 1.719 0.737 0.536 0.892 RESID 41 (T): 1.504 -0.257 -0.738 1.824 0.961 0.706 RESID 42 (Y): 0.953 0.513 ----- -3.498 -0.181 0.581 RESID 43 (P): ----- 0.095 ----- 0.640 -0.321 ----- RESID 44 (G): 7.747 ----- -1.323 1.112 ----- 1.356 RESID 45 (R): -2.262 -0.026 0.890 -0.922 1.491 -0.663 RESID 46 (Q): -0.634 0.098 0.884 0.691 0.988 0.408 RESID 47 (R): -4.401 -0.450 -0.979 1.697 1.696 1.046 RESID 48 (T): -0.273 0.158 ----- -0.026 0.557 0.501 RESID 49 (P): ----- -0.408 -0.521 1.869 0.516 ----- RESID 50 (V): 0.099 -0.244 -1.567 1.429 -0.875 -0.490 RESID 51 (T): -3.806 0.770 2.246 -1.628 0.894 -0.942 RESID 52 (V): -13.199 0.383 2.059 -1.511 0.417 -0.178 RESID 53 (S): -7.884 -0.287 ----- 0.375 -1.134 -0.224 RESID 54 (P): ----- 0.202 1.497 0.486 -0.196 ----- RESID 55 (L): 5.307 -0.067 2.623 2.124 -0.612 0.633 RESID 56 (D): 3.300 0.069 0.951 -0.277 -0.152 0.904 RESID 57 (G): 0.595 ----- -0.016 1.363 ----- -0.051 RESID 58 (S): 0.421 -0.227 1.141 1.533 0.422 0.111 RESID 59 (S): 1.423 -0.211 0.551 1.774 0.229 0.198 RESID 60 (E): -2.830 0.141 0.163 1.270 -1.479 1.095 RESID 61 (Q): 4.101 0.169 -1.972 -0.429 -1.613 0.033 RESID 62 (A): 0.382 0.528 1.303 -0.046 -0.613 0.427 RESID 63 (W): 5.013 -0.320 -0.882 -0.425 -1.726 0.687 RESID 64 (I): 3.292 -0.384 2.842 0.533 -1.240 0.888 RESID 65 (L): 3.663 -0.070 2.567 0.711 -3.940 0.196 RESID 66 (R): -4.207 -0.113 0.524 0.444 -0.775 0.004 RESID 67 (S): 1.198 -0.073 0.940 -0.291 -0.556 -0.156 RESID 68 (Y): 3.262 -0.206 -0.099 1.132 -1.960 -0.044 RESID 69 (D): -3.134 -0.239 0.553 -0.906 -0.700 -0.695 RESID 70 (S): 3.680 0.184 1.083 -0.295 -0.616 0.063 RESID 71 (N): 0.457 -0.031 0.285 0.329 0.127 -0.297 RESID 72 (S): -0.846 -0.141 0.725 0.254 -0.656 -0.020 RESID 73 (N): -1.114 0.061 -0.682 -0.034 0.080 0.151 RESID 74 (T): -4.378 0.327 2.955 -1.449 1.610 -0.134 RESID 75 (W): 0.377 -0.219 -0.469 1.401 0.211 0.096 RESID 76 (T): -3.689 0.139 0.017 -0.701 1.546 -0.022 RESID 77 (I): -1.548 -0.096 0.991 1.998 0.827 0.746 RESID 78 (S): 1.041 0.232 ----- -0.232 -0.609 0.457 RESID 79 (P): ----- -0.447 0.776 0.701 -1.710 ----- RESID 80 (V): 4.548 -0.180 0.791 1.171 0.392 -0.300 RESID 81 (G): -1.979 ----- 0.165 -0.037 ----- 0.605 RESID 82 (S): -4.402 -0.244 ----- -0.176 -1.660 -0.153 RESID 83 (P): ----- -0.222 -0.038 0.764 0.891 ----- RESID 84 (N): 1.603 0.403 0.549 -0.996 0.283 0.023 RESID 85 (S): 1.274 -0.226 0.747 1.402 -1.955 0.114 RESID 86 (Q): 0.734 -0.162 ----- 0.095 0.077 0.276 RESID 87 (I): 0.701 -0.585 0.452 4.516 -1.165 0.697 RESID 88 (G): 3.852 ----- -0.244 -1.438 ----- 0.673 RESID 89 (W): 0.796 -0.810 1.170 0.221 -2.372 0.016 RESID 90 (G): 5.747 ----- 1.303 0.502 ----- 0.698 RESID 91 (A): 1.694 0.080 -0.425 0.050 -0.376 0.212 RESID 92 (G): -3.897 ----- -0.317 0.544 ----- 0.162 RESID 93 (N): -2.341 -0.329 -1.285 0.562 -0.638 0.360 RESID 94 (V): -0.297 0.433 ----- -1.548 -0.307 -0.484 RESID 95 (P): ----- -0.075 -0.100 -1.174 -0.891 ----- RESID 96 (V): -3.461 -0.102 -1.363 -0.756 1.587 -0.699 RESID 97 (V): -0.369 0.080 -0.870 0.604 -0.882 0.537 RESID 98 (L): 4.322 0.078 ----- 1.276 1.240 0.132 RESID 99 (P): ----- 0.060 ----- 0.412 -0.524 ----- RESID 100 (P): ----- -0.532 1.550 0.788 -0.237 ----- RESID 101 (N): -6.402 -0.077 -1.906 -0.576 -1.684 -2.024 RESID 102 (N): -0.697 -0.787 -1.050 1.268 -0.967 0.415 RESID 103 (Y): -2.809 0.152 0.388 -2.472 -0.963 0.381 RESID 104 (V): 0.192 0.078 0.797 -1.597 0.208 -0.550 RESID 105 (W): 0.348 -0.168 -0.483 -0.446 -0.134 -0.188 RESID 106 (T): 0.637 0.060 0.112 -1.815 0.416 0.375 RESID 107 (L): -1.277 -0.301 ----- 0.135 -1.580 -1.221 RESID 108 (T): -1.443 -0.179 0.323 0.694 -0.939 -0.887 RESID 109 (L): 1.496 -0.350 -1.300 0.345 -2.293 0.173 RESID 110 (T): 5.102 0.118 ----- 0.125 2.001 -0.708 RESID 111 (S): ----- -0.048 -0.485 1.280 -0.214 ----- RESID 112 (G): -0.640 ----- 0.119 -0.993 ----- 0.768 RESID 113 (G): -2.205 ----- 4.003 -3.215 ----- 0.099 RESID 114 (Y): 3.195 -0.609 1.230 4.832 -4.503 0.716 RESID 115 (N): 5.706 -0.127 1.255 -1.478 -2.362 0.411 RESID 116 (I): 8.854 -0.646 -0.248 2.249 -3.087 1.109 RESID 117 (Q): -3.270 0.908 1.934 -0.678 3.845 0.047 RESID 118 (D): -3.147 0.865 1.465 -1.440 -0.847 0.825 RESID 119 (G): 2.926 ----- -1.313 2.058 ----- 0.669 RESID 120 (K): -6.951 -0.135 -0.987 1.440 -0.097 -1.688 RESID 121 (R): 2.224 -0.507 -2.014 0.722 0.060 -0.202 RESID 122 (T): 3.226 0.347 0.901 -1.317 1.936 2.906 RESID 123 (V): 2.839 0.213 1.059 0.263 2.175 0.470 RESID 124 (S): -0.894 0.644 2.097 1.050 1.406 0.449 RESID 125 (W): -0.041 0.585 0.594 -0.681 1.170 0.826 RESID 126 (S): 5.408 0.090 -1.200 1.487 -0.079 0.562 RESID 127 (L): -3.952 0.491 -0.104 -0.798 -1.541 -1.701 RESID 128 (N): 3.036 -0.328 -0.167 1.249 -1.454 -1.071 RESID 129 (N): 3.061 0.116 0.993 1.523 1.806 2.196 RESID 130 (A): 6.005 -0.513 -3.470 -0.739 -0.844 2.403 RESID 131 (T): -3.857 -0.265 -0.751 -0.832 -0.100 -0.856 RESID 132 (A): -2.131 -0.303 0.714 2.036 -0.593 0.330 RESID 133 (G): 3.526 ----- -1.307 0.224 ----- 0.576 RESID 134 (E): 2.243 -0.233 0.949 0.860 0.756 0.075 RESID 135 (E): -0.072 -0.155 0.297 1.270 -2.248 -0.377 RESID 136 (V): -1.595 -0.099 -1.193 0.689 -0.521 -1.216 RESID 137 (S): -2.598 -0.134 0.733 1.106 -1.831 0.054 RESID 138 (I): 3.677 -0.723 0.530 1.373 -3.031 -0.617 RESID 139 (G): 4.768 ----- -1.329 1.685 ----- 0.096 RESID 140 (A): 7.203 -0.000 0.772 -1.986 0.251 0.152 RESID 141 (D): 6.274 0.016 1.097 0.209 -1.648 0.825 RESID 142 (A): 2.367 -0.139 -0.291 0.335 0.268 -0.283 RESID 143 (T): 0.666 -0.368 0.377 -0.490 0.257 -0.621 RESID 144 (F): 2.329 -0.348 1.086 3.567 0.367 0.729 RESID 145 (S): -1.001 0.823 1.332 2.050 -1.073 1.426 RESID 146 (G): 0.034 ----- 0.457 -0.349 ----- -0.076 RESID 147 (R): 4.136 0.617 -0.675 -2.812 -1.286 0.625 RESID 148 (W): -2.124 -0.335 0.084 -1.340 -1.452 -0.599 RESID 149 (V): 7.655 -0.386 0.266 1.843 -2.795 0.856 RESID 150 (I): -1.583 -0.224 0.504 1.408 -0.271 -0.184 RESID 151 (E): -1.546 0.088 -0.522 0.509 0.287 -0.081 RESID 152 (K): 3.173 0.047 -0.475 0.784 0.789 0.196 DATA CS_STAT_INFO N RMS: 3.683 ppm Count: 132 Average Difference: -0.631 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 162 Average Difference: 0.006 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 129 Average Difference: -0.221 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 146 Average Difference: -0.192 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 130 Average Difference: 0.266 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 132 Average Difference: -0.192 +/- 0.736 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.163 -1.869 RESID 8 (H): HA 4.622 4.622 4.893 -0.271 RESID 8 (H): CA 55.661 55.661 55.722 -0.061 RESID 8 (H): CB 29.880 29.880 32.065 -2.185 RESID 9 (H): HA 4.646 4.646 4.759 -0.113 RESID 9 (H): CA 55.684 55.684 56.225 -0.541 RESID 9 (H): CB 29.831 29.831 30.699 -0.868 RESID 10 (H): N 120.811 120.811 117.996 2.815 RESID 10 (H): HA 4.680 4.680 4.796 -0.116 RESID 10 (H): C 174.875 174.875 173.721 1.154 RESID 10 (H): CA 55.746 55.746 55.194 0.552 RESID 10 (H): CB 29.889 29.889 30.041 -0.152 RESID 10 (H): H 8.583 8.583 7.975 0.608 RESID 11 (S): N 118.009 118.009 114.981 3.028 RESID 11 (S): HA 4.424 4.424 4.408 0.016 RESID 11 (S): C 174.962 174.962 173.769 1.193 RESID 11 (S): CA 58.660 58.660 58.419 0.241 RESID 11 (S): CB 63.822 63.822 63.845 -0.023 RESID 11 (S): H 8.438 8.438 8.734 -0.296 RESID 12 (G): N 111.011 111.011 110.024 0.987 RESID 12 (G): C 173.907 173.907 172.429 1.478 RESID 12 (G): CA 45.421 45.421 45.345 0.076 RESID 12 (G): H 8.433 8.433 7.799 0.634 RESID 13 (D): N 120.291 120.291 118.576 1.715 RESID 13 (D): HA 4.662 4.662 4.906 -0.244 RESID 13 (D): C 176.115 176.115 176.035 0.080 RESID 13 (D): CA 54.303 54.303 54.468 -0.165 RESID 13 (D): CB 41.465 41.465 41.649 -0.184 RESID 13 (D): H 8.153 8.153 8.674 -0.521 RESID 14 (S): N 116.987 116.987 114.999 1.988 RESID 14 (S): HA 4.754 4.754 4.684 0.070 RESID 14 (S): CA 56.469 56.469 56.304 0.165 RESID 14 (S): CB 63.553 63.553 64.487 -0.934 RESID 14 (S): H 8.210 8.210 7.578 0.632 RESID 15 (P): HA 4.442 4.442 4.358 0.084 RESID 15 (P): C 176.424 176.424 175.854 0.570 RESID 15 (P): CA 63.233 63.233 63.124 0.109 RESID 15 (P): CB 32.148 32.148 32.040 0.108 RESID 16 (A): N 124.219 124.219 126.880 -2.661 RESID 16 (A): HA 4.350 4.350 4.499 -0.149 RESID 16 (A): C 177.552 177.552 176.955 0.597 RESID 16 (A): CA 52.433 52.433 52.112 0.320 RESID 16 (A): CB 19.319 19.319 19.588 -0.269 RESID 16 (A): H 8.284 8.284 8.304 -0.020 RESID 17 (V): N 119.504 119.504 119.606 -0.102 RESID 17 (V): HA 4.249 4.249 4.157 0.092 RESID 17 (V): C 176.322 176.322 176.443 -0.121 RESID 17 (V): CA 62.278 62.278 62.482 -0.204 RESID 17 (V): CB 32.957 32.957 32.368 0.589 RESID 17 (V): H 8.046 8.046 7.822 0.224 RESID 18 (T): N 118.186 118.186 116.885 1.301 RESID 18 (T): HA 4.473 4.473 4.527 -0.054 RESID 18 (T): C 174.248 174.248 174.608 -0.360 RESID 18 (T): CA 61.565 61.565 61.247 0.318 RESID 18 (T): CB 70.165 70.165 69.482 0.683 RESID 18 (T): H 8.276 8.276 8.300 -0.024 RESID 19 (L): N 125.265 125.265 119.478 5.787 RESID 19 (L): HA 4.293 4.293 3.987 0.306 RESID 19 (L): C 175.689 175.689 175.541 0.148 RESID 19 (L): CA 55.427 55.427 55.578 -0.151 RESID 19 (L): CB 43.279 43.279 41.106 2.172 RESID 19 (L): H 8.091 8.091 8.287 -0.196 RESID 20 (S): N 114.622 114.622 114.499 0.123 RESID 20 (S): HA 4.947 4.947 4.846 0.101 RESID 20 (S): C 174.220 174.220 173.120 1.100 RESID 20 (S): CA 56.583 56.583 57.245 -0.661 RESID 20 (S): CB 65.653 65.653 64.892 0.761 RESID 20 (S): H 7.316 7.316 7.939 -0.623 RESID 21 (A): N 125.517 125.517 123.697 1.820 RESID 21 (A): HA 4.668 4.668 4.991 -0.323 RESID 21 (A): C 177.960 177.960 177.197 0.763 RESID 21 (A): CA 54.010 54.010 52.486 1.524 RESID 21 (A): CB 19.225 19.225 19.442 -0.217 RESID 21 (A): H 8.993 8.993 8.482 0.511 RESID 22 (G): N 109.543 109.543 112.418 -2.875 RESID 22 (G): C 170.422 170.422 172.024 -1.602 RESID 22 (G): CA 45.381 45.381 45.046 0.335 RESID 22 (G): H 8.411 8.411 8.958 -0.547 RESID 23 (N): N 119.649 119.649 119.752 -0.103 RESID 23 (N): HA 5.887 5.887 5.653 0.234 RESID 23 (N): C 175.207 175.207 174.626 0.581 RESID 23 (N): CA 51.821 51.821 52.830 -1.009 RESID 23 (N): CB 38.755 38.755 39.725 -0.970 RESID 23 (N): H 8.092 8.092 8.422 -0.330 RESID 24 (Y): N 120.889 120.889 121.686 -0.797 RESID 24 (Y): HA 5.255 5.255 5.188 0.067 RESID 24 (Y): C 175.667 175.667 174.624 1.043 RESID 24 (Y): CA 58.113 58.113 57.187 0.926 RESID 24 (Y): CB 43.826 43.826 43.598 0.228 RESID 24 (Y): H 9.914 9.914 8.994 0.920 RESID 25 (I): N 115.978 115.978 114.144 1.834 RESID 25 (I): HA 5.086 5.086 5.013 0.073 RESID 25 (I): C 175.200 175.200 174.332 0.868 RESID 25 (I): CA 60.545 60.545 59.823 0.722 RESID 25 (I): CB 41.122 41.122 41.306 -0.184 RESID 25 (I): H 9.216 9.216 9.301 -0.085 RESID 26 (I): N 123.957 123.957 123.014 0.943 RESID 26 (I): HA 4.976 4.976 5.263 -0.287 RESID 26 (I): C 174.810 174.810 174.959 -0.149 RESID 26 (I): CA 60.609 60.609 60.219 0.390 RESID 26 (I): CB 41.122 41.122 39.808 1.314 RESID 26 (I): H 9.559 9.559 9.080 0.479 RESID 27 (Y): N 121.371 121.371 124.260 -2.889 RESID 27 (Y): HA 6.190 6.190 5.550 0.640 RESID 27 (Y): C 173.963 173.963 173.592 0.371 RESID 27 (Y): CA 54.669 54.669 54.912 -0.243 RESID 27 (Y): CB 41.698 41.698 40.904 0.794 RESID 27 (Y): H 9.378 9.378 9.056 0.322 RESID 28 (N): N 121.991 121.991 120.660 1.331 RESID 28 (N): HA 3.768 3.768 3.826 -0.058 RESID 28 (N): C 174.352 174.352 175.622 -1.270 RESID 28 (N): CA 55.120 55.120 53.640 1.480 RESID 28 (N): CB 41.446 41.446 39.884 1.562 RESID 28 (N): H 8.466 8.466 8.278 0.188 RESID 29 (R): N 121.103 121.103 123.596 -2.493 RESID 29 (R): HA 3.861 3.861 4.093 -0.232 RESID 29 (R): C 173.635 173.635 176.490 -2.855 RESID 29 (R): CA 59.293 59.293 56.847 2.446 RESID 29 (R): CB 30.399 30.399 30.116 0.283 RESID 29 (R): H 7.756 7.756 7.826 -0.070 RESID 30 (V): N 118.412 118.412 118.854 -0.442 RESID 30 (V): HA 3.944 3.944 4.167 -0.223 RESID 30 (V): C 176.199 176.199 174.491 1.708 RESID 30 (V): CA 62.577 62.577 61.392 1.185 RESID 30 (V): CB 30.222 30.222 34.056 -3.834 RESID 30 (V): H 8.976 8.976 7.826 1.150 RESID 31 (L): N 125.418 125.418 123.559 1.859 RESID 31 (L): HA 4.485 4.485 4.668 -0.182 RESID 31 (L): C 179.123 179.123 176.236 2.887 RESID 31 (L): CA 54.025 54.025 52.661 1.364 RESID 31 (L): CB 45.581 45.581 43.573 2.008 RESID 31 (L): H 8.856 8.856 8.101 0.755 RESID 32 (S): N 116.890 116.890 116.141 0.749 RESID 32 (S): HA 5.365 5.365 4.790 0.575 RESID 32 (S): CA 57.269 57.269 56.205 1.064 RESID 32 (S): CB 62.213 62.213 64.379 -2.166 RESID 32 (S): H 9.307 9.307 8.513 0.794 RESID 33 (P): HA 3.880 3.880 4.364 -0.484 RESID 33 (P): C 175.137 175.137 177.278 -2.141 RESID 33 (P): CA 65.285 65.285 63.944 1.341 RESID 33 (P): CB 32.031 32.031 31.567 0.464 RESID 34 (R): N 110.279 110.279 119.754 -9.475 RESID 34 (R): HA 4.492 4.492 4.128 0.364 RESID 34 (R): C 176.844 176.844 177.333 -0.489 RESID 34 (R): CA 54.436 54.436 56.192 -1.756 RESID 34 (R): CB 30.584 30.584 30.154 0.430 RESID 34 (R): H 7.257 7.257 7.702 -0.445 RESID 35 (G): N 110.288 110.288 106.127 4.161 RESID 35 (G): C 173.336 173.336 173.894 -0.558 RESID 35 (G): CA 47.030 47.030 45.025 2.005 RESID 35 (G): H 8.589 8.589 7.803 0.786 RESID 36 (E): N 116.838 116.838 119.215 -2.377 RESID 36 (E): HA 4.348 4.348 4.671 -0.323 RESID 36 (E): C 176.915 176.915 174.987 1.928 RESID 36 (E): CA 54.907 54.907 54.007 0.900 RESID 36 (E): CB 30.415 30.415 32.586 -2.171 RESID 36 (E): H 7.769 7.769 7.874 -0.105 RESID 37 (K): N 123.775 123.775 121.563 2.212 RESID 37 (K): HA 4.423 4.423 4.174 0.249 RESID 37 (K): C 176.067 176.067 175.241 0.826 RESID 37 (K): CA 56.901 56.901 57.498 -0.597 RESID 37 (K): CB 33.674 33.674 32.770 0.903 RESID 37 (K): H 8.667 8.667 8.628 0.039 RESID 38 (L): N 126.658 126.658 125.940 0.718 RESID 38 (L): HA 4.227 4.227 4.979 -0.752 RESID 38 (L): C 174.332 174.332 174.888 -0.556 RESID 38 (L): CA 53.343 53.343 53.847 -0.505 RESID 38 (L): CB 41.651 41.651 42.269 -0.618 RESID 38 (L): H 10.455 10.455 8.847 1.608 RESID 39 (A): N 127.018 127.018 127.687 -0.669 RESID 39 (A): HA 5.229 5.229 5.316 -0.087 RESID 39 (A): C 178.694 178.694 175.940 2.754 RESID 39 (A): CA 50.225 50.225 49.956 0.269 RESID 39 (A): CB 21.349 21.349 21.957 -0.608 RESID 39 (A): H 8.773 8.773 8.771 0.002 RESID 40 (L): N 126.771 126.771 123.048 3.723 RESID 40 (L): HA 4.354 4.354 4.536 -0.182 RESID 40 (L): C 178.309 178.309 176.589 1.720 RESID 40 (L): CA 56.845 56.845 56.083 0.762 RESID 40 (L): CB 43.323 43.323 42.877 0.446 RESID 40 (L): H 9.665 9.665 8.678 0.987 RESID 41 (T): N 126.578 126.578 124.728 1.850 RESID 41 (T): HA 4.916 4.916 5.163 -0.247 RESID 41 (T): C 172.547 172.547 173.421 -0.874 RESID 41 (T): CA 63.253 63.253 61.684 1.569 RESID 41 (T): CB 71.832 71.832 70.889 0.943 RESID 41 (T): H 9.802 9.802 9.161 0.641 RESID 42 (Y): N 130.506 130.506 129.228 1.278 RESID 42 (Y): HA 5.102 5.102 4.658 0.444 RESID 42 (Y): CA 53.986 53.986 58.372 -4.386 RESID 42 (Y): CB 39.155 39.155 39.060 0.095 RESID 42 (Y): H 9.428 9.428 9.085 0.343 RESID 43 (P): HA 4.490 4.490 4.318 0.172 RESID 43 (P): CA 63.573 63.573 63.212 0.360 RESID 43 (P): CB 32.644 32.644 32.284 0.360 RESID 44 (G): N 113.736 113.736 104.416 9.320 RESID 44 (G): C 171.790 171.790 173.411 -1.621 RESID 44 (G): CA 45.716 45.716 45.130 0.586 RESID 44 (G): H 8.337 8.337 7.840 0.497 RESID 45 (R): N 113.899 113.899 116.354 -2.455 RESID 45 (R): HA 4.576 4.576 4.532 0.044 RESID 45 (R): C 175.151 175.151 173.470 1.681 RESID 45 (R): CA 54.165 54.165 54.095 0.070 RESID 45 (R): CB 33.219 33.219 31.641 1.578 RESID 45 (R): H 6.463 6.463 7.395 -0.932 RESID 46 (Q): N 119.000 119.000 117.984 1.016 RESID 46 (Q): HA 4.449 4.449 4.478 -0.029 RESID 46 (Q): C 177.282 177.282 176.587 0.695 RESID 46 (Q): CA 56.613 56.613 55.247 1.366 RESID 46 (Q): CB 30.496 30.496 29.895 0.601 RESID 46 (Q): H 8.683 8.683 8.581 0.102 RESID 47 (R): N 113.526 113.526 118.171 -4.645 RESID 47 (R): HA 3.530 3.530 4.033 -0.503 RESID 47 (R): C 174.130 174.130 175.388 -1.258 RESID 47 (R): CA 58.816 58.816 57.454 1.362 RESID 47 (R): CB 29.070 29.070 27.014 2.056 RESID 47 (R): H 9.677 9.677 8.547 1.130 RESID 48 (T): N 114.672 114.672 114.931 -0.259 RESID 48 (T): HA 4.938 4.938 4.710 0.228 RESID 48 (T): CA 59.987 59.987 59.344 0.643 RESID 48 (T): CB 71.947 71.947 71.224 0.723 RESID 48 (T): H 8.104 8.104 7.480 0.624 RESID 49 (P): HA 4.368 4.368 4.663 -0.295 RESID 49 (P): C 175.651 175.651 176.288 -0.637 RESID 49 (P): CA 64.181 64.181 63.056 1.125 RESID 49 (P): CB 32.697 32.697 32.217 0.480 RESID 50 (V): N 122.562 122.562 120.087 2.475 RESID 50 (V): HA 3.947 3.947 4.259 -0.312 RESID 50 (V): C 174.493 174.493 175.581 -1.088 RESID 50 (V): CA 63.811 63.811 61.212 2.599 RESID 50 (V): CB 32.168 32.168 34.655 -2.487 RESID 50 (V): H 8.123 8.123 8.508 -0.385 RESID 51 (T): N 113.549 113.549 118.771 -5.222 RESID 51 (T): HA 5.372 5.372 4.751 0.621 RESID 51 (T): C 174.841 174.841 172.510 2.331 RESID 51 (T): CA 59.196 59.196 60.781 -1.585 RESID 51 (T): CB 72.703 72.703 71.948 0.755 RESID 51 (T): H 7.057 7.057 8.176 -1.119 RESID 52 (V): N 107.374 107.374 120.356 -12.982 RESID 52 (V): HA 5.514 5.514 4.981 0.533 RESID 52 (V): C 175.697 175.697 173.959 1.738 RESID 52 (V): CA 58.472 58.472 59.905 -1.433 RESID 52 (V): CB 34.774 34.774 35.365 -0.591 RESID 52 (V): H 8.062 8.062 8.509 -0.447 RESID 53 (S): N 114.662 114.662 121.917 -7.255 RESID 53 (S): HA 4.690 4.690 4.973 -0.283 RESID 53 (S): CA 56.828 56.828 55.953 0.875 RESID 53 (S): CB 64.789 64.789 65.674 -0.885 RESID 53 (S): H 8.681 8.681 9.076 -0.395 RESID 54 (P): HA 4.776 4.776 4.720 0.056 RESID 54 (P): C 177.724 177.724 175.969 1.755 RESID 54 (P): CA 63.425 63.425 63.251 0.174 RESID 54 (P): CB 32.097 32.097 32.325 -0.228 RESID 55 (L): N 128.655 128.655 123.350 5.305 RESID 55 (L): HA 4.527 4.527 4.572 -0.045 RESID 55 (L): C 178.696 178.696 175.719 2.977 RESID 55 (L): CA 56.246 56.246 54.233 2.013 RESID 55 (L): CB 43.606 43.606 44.455 -0.849 RESID 55 (L): H 8.675 8.675 8.195 0.480 RESID 56 (D): N 126.651 126.651 125.068 1.583 RESID 56 (D): HA 4.709 4.709 4.800 -0.091 RESID 56 (D): C 177.729 177.729 176.802 0.927 RESID 56 (D): CA 53.623 53.623 54.679 -1.056 RESID 56 (D): CB 41.632 41.632 44.628 -2.996 RESID 56 (D): H 9.683 9.683 9.637 0.046 RESID 57 (G): N 109.299 109.299 109.444 -0.145 RESID 57 (G): C 174.558 174.558 174.190 0.368 RESID 57 (G): CA 45.955 45.955 44.911 1.044 RESID 57 (G): H 8.157 8.157 8.894 -0.737 RESID 58 (S): N 116.740 116.740 115.866 0.874 RESID 58 (S): HA 4.288 4.288 4.586 -0.298 RESID 58 (S): C 177.252 177.252 175.726 1.526 RESID 58 (S): CA 58.737 58.737 57.404 1.333 RESID 58 (S): CB 64.576 64.576 64.727 -0.151 RESID 58 (S): H 8.328 8.328 7.798 0.530 RESID 59 (S): N 119.768 119.768 116.398 3.370 RESID 59 (S): HA 4.046 4.046 4.146 -0.100 RESID 59 (S): C 176.671 176.671 175.623 1.048 RESID 59 (S): CA 61.691 61.691 60.119 1.572 RESID 59 (S): CB 63.154 63.154 62.884 0.270 RESID 59 (S): H 9.020 9.020 8.765 0.255 RESID 60 (E): N 119.133 119.133 119.988 -0.855 RESID 60 (E): HA 4.186 4.186 3.953 0.233 RESID 60 (E): C 177.435 177.435 176.980 0.455 RESID 60 (E): CA 60.033 60.033 58.584 1.449 RESID 60 (E): CB 28.226 28.226 29.668 -1.442 RESID 60 (E): H 8.832 8.832 7.946 0.886 RESID 61 (Q): N 118.818 118.818 114.412 4.406 RESID 61 (Q): HA 5.177 5.177 4.926 0.251 RESID 61 (Q): C 173.254 173.254 174.538 -1.284 RESID 61 (Q): CA 54.373 54.373 54.572 -0.199 RESID 61 (Q): CB 27.922 27.922 30.172 -2.250 RESID 61 (Q): H 7.648 7.648 7.543 0.105 RESID 62 (A): N 122.562 122.562 122.622 -0.060 RESID 62 (A): HA 5.064 5.064 4.523 0.541 RESID 62 (A): C 176.637 176.637 175.057 1.580 RESID 62 (A): CA 51.179 51.179 50.859 0.320 RESID 62 (A): CB 20.595 20.595 21.543 -0.948 RESID 62 (A): H 7.315 7.315 6.710 0.605 RESID 63 (W): N 124.787 124.787 119.490 5.297 RESID 63 (W): HA 4.964 4.964 5.373 -0.409 RESID 63 (W): C 174.351 174.351 175.413 -1.062 RESID 63 (W): CA 55.902 55.902 56.025 -0.123 RESID 63 (W): CB 32.117 32.117 33.876 -1.759 RESID 63 (W): H 9.544 9.544 9.101 0.443 RESID 64 (I): N 122.482 122.482 119.182 3.300 RESID 64 (I): HA 4.694 4.694 4.961 -0.267 RESID 64 (I): C 177.078 177.078 174.201 2.877 RESID 64 (I): CA 61.031 61.031 60.612 0.419 RESID 64 (I): CB 40.369 40.369 41.427 -1.058 RESID 64 (I): H 10.235 10.235 9.411 0.824 RESID 65 (L): N 132.183 132.183 128.911 3.272 RESID 65 (L): HA 5.465 5.465 5.533 -0.068 RESID 65 (L): C 177.048 177.048 174.459 2.589 RESID 65 (L): CA 54.349 54.349 53.786 0.563 RESID 65 (L): CB 42.344 42.344 46.051 -3.707 RESID 65 (L): H 9.432 9.432 9.355 0.077 RESID 66 (R): N 120.807 120.807 125.931 -5.124 RESID 66 (R): HA 4.888 4.888 4.965 -0.077 RESID 66 (R): C 175.275 175.275 174.454 0.821 RESID 66 (R): CA 55.055 55.055 54.493 0.562 RESID 66 (R): CB 32.991 32.991 34.407 -1.416 RESID 66 (R): H 8.491 8.491 8.564 -0.073 RESID 67 (S): N 119.709 119.709 116.615 3.094 RESID 67 (S): HA 3.186 3.186 3.360 -0.174 RESID 67 (S): C 174.508 174.508 173.363 1.145 RESID 67 (S): CA 58.521 58.521 59.109 -0.588 RESID 67 (S): CB 62.590 62.590 63.434 -0.845 RESID 67 (S): H 8.557 8.557 8.677 -0.120 RESID 68 (Y): N 131.011 131.011 127.020 3.991 RESID 68 (Y): HA 4.448 4.448 4.545 -0.097 RESID 68 (Y): C 174.687 174.687 174.784 -0.097 RESID 68 (Y): CA 59.765 59.765 59.488 0.277 RESID 68 (Y): CB 38.988 38.988 41.342 -2.354 RESID 68 (Y): H 8.531 8.531 8.520 0.011 RESID 69 (D): N 117.066 117.066 120.381 -3.315 RESID 69 (D): HA 4.625 4.625 4.847 -0.222 RESID 69 (D): C 176.455 176.455 176.166 0.289 RESID 69 (D): CA 53.091 53.091 53.783 -0.692 RESID 69 (D): CB 42.147 42.147 42.701 -0.554 RESID 69 (D): H 7.122 7.122 7.609 -0.487 RESID 70 (S): N 122.869 122.869 119.527 3.342 RESID 70 (S): HA 4.270 4.270 4.134 0.136 RESID 70 (S): C 177.010 177.010 176.018 0.992 RESID 70 (S): CA 60.837 60.837 61.628 -0.791 RESID 70 (S): CB 62.722 62.722 63.235 -0.513 RESID 70 (S): H 8.757 8.757 8.748 0.009 RESID 71 (N): N 119.873 119.873 118.789 1.084 RESID 71 (N): HA 4.571 4.571 4.582 -0.011 RESID 71 (N): C 176.226 176.226 176.022 0.204 RESID 71 (N): CA 55.714 55.714 55.228 0.486 RESID 71 (N): CB 38.641 38.641 38.316 0.325 RESID 71 (N): H 8.342 8.342 8.521 -0.179 RESID 72 (S): N 112.202 112.202 113.009 -0.807 RESID 72 (S): HA 4.567 4.567 4.716 -0.149 RESID 72 (S): C 173.789 173.789 173.256 0.533 RESID 72 (S): CA 57.816 57.816 56.891 0.925 RESID 72 (S): CB 63.935 63.935 63.966 -0.031 RESID 72 (S): H 7.560 7.560 7.774 -0.214 RESID 73 (N): N 117.437 117.437 118.842 -1.405 RESID 73 (N): HA 4.534 4.534 4.412 0.122 RESID 73 (N): C 173.647 173.647 174.281 -0.634 RESID 73 (N): CA 54.523 54.523 54.427 0.096 RESID 73 (N): CB 37.213 37.213 37.009 0.204 RESID 73 (N): H 7.940 7.940 7.900 0.040 RESID 74 (T): N 104.227 104.227 109.529 -5.302 RESID 74 (T): HA 5.477 5.477 4.992 0.485 RESID 74 (T): C 176.824 176.824 173.953 2.871 RESID 74 (T): CA 59.768 59.768 61.672 -1.905 RESID 74 (T): CB 71.985 71.985 70.048 1.937 RESID 74 (T): H 7.737 7.737 7.838 -0.101 RESID 75 (W): N 124.636 124.636 123.450 1.186 RESID 75 (W): HA 5.207 5.207 5.393 -0.186 RESID 75 (W): C 175.876 175.876 176.172 -0.296 RESID 75 (W): CA 57.606 57.606 56.149 1.457 RESID 75 (W): CB 33.516 33.516 33.680 -0.164 RESID 75 (W): H 9.442 9.442 9.095 0.347 RESID 76 (T): N 110.544 110.544 115.059 -4.515 RESID 76 (T): HA 5.129 5.129 5.074 0.055 RESID 76 (T): C 174.506 174.506 174.304 0.202 RESID 76 (T): CA 60.561 60.561 61.658 -1.097 RESID 76 (T): CB 71.688 71.688 70.165 1.523 RESID 76 (T): H 9.415 9.415 9.389 0.026 RESID 77 (I): N 121.567 121.567 124.191 -2.624 RESID 77 (I): HA 5.139 5.139 5.196 -0.057 RESID 77 (I): C 176.148 176.148 175.054 1.094 RESID 77 (I): CA 61.708 61.708 59.802 1.906 RESID 77 (I): CB 40.987 40.987 39.741 1.246 RESID 77 (I): H 9.255 9.255 8.297 0.958 RESID 78 (S): N 122.269 122.269 121.822 0.447 RESID 78 (S): HA 5.601 5.601 5.271 0.330 RESID 78 (S): CA 55.835 55.835 55.822 0.013 RESID 78 (S): CB 65.858 65.858 66.274 -0.416 RESID 78 (S): H 9.226 9.226 8.725 0.501 RESID 79 (P): HA 3.864 3.864 4.186 -0.322 RESID 79 (P): C 178.175 178.175 176.503 1.672 RESID 79 (P): CA 62.884 62.884 62.275 0.609 RESID 79 (P): CB 30.272 30.272 32.077 -1.805 RESID 80 (V): N 121.906 121.906 119.858 2.048 RESID 80 (V): HA 3.581 3.581 3.742 -0.161 RESID 80 (V): C 177.751 177.751 177.253 0.498 RESID 80 (V): CA 66.067 66.067 64.789 1.278 RESID 80 (V): CB 31.485 31.485 31.507 -0.022 RESID 80 (V): H 7.328 7.328 7.988 -0.660 RESID 81 (G): N 104.643 104.643 106.514 -1.871 RESID 81 (G): C 174.979 174.979 174.521 0.458 RESID 81 (G): CA 45.088 45.088 45.581 -0.493 RESID 81 (G): H 8.949 8.949 7.426 1.523 RESID 82 (S): N 111.865 111.865 114.988 -3.123 RESID 82 (S): HA 4.646 4.646 4.856 -0.210 RESID 82 (S): CA 55.441 55.441 55.830 -0.389 RESID 82 (S): CB 62.277 62.277 63.421 -1.144 RESID 82 (S): H 6.968 6.968 7.208 -0.240 RESID 83 (P): HA 4.347 4.347 4.611 -0.264 RESID 83 (P): C 176.660 176.660 176.809 -0.149 RESID 83 (P): CA 65.203 65.203 64.451 0.752 RESID 83 (P): CB 32.819 32.819 32.017 0.802 RESID 84 (N): N 116.542 116.542 114.275 2.267 RESID 84 (N): HA 5.001 5.001 4.555 0.446 RESID 84 (N): C 175.825 175.825 174.829 0.996 RESID 84 (N): CA 52.891 52.891 53.648 -0.757 RESID 84 (N): CB 38.744 38.744 37.993 0.751 RESID 84 (N): H 8.502 8.502 8.355 0.147 RESID 85 (S): N 114.633 114.633 113.096 1.537 RESID 85 (S): HA 4.624 4.624 4.865 -0.241 RESID 85 (S): C 172.963 172.963 172.558 0.405 RESID 85 (S): CA 59.210 59.210 57.322 1.888 RESID 85 (S): CB 64.697 64.697 66.087 -1.390 RESID 85 (S): H 7.980 7.980 7.665 0.315 RESID 86 (Q): N 119.016 119.016 116.918 2.098 RESID 86 (Q): HA 5.446 5.446 5.325 0.121 RESID 86 (Q): CA 54.452 54.452 54.397 0.055 RESID 86 (Q): CB 34.398 34.398 34.355 0.043 RESID 86 (Q): H 9.399 9.399 8.944 0.455 RESID 87 (I): N 119.691 119.691 119.111 0.580 RESID 87 (I): HA 4.575 4.575 5.221 -0.646 RESID 87 (I): C 176.505 176.505 176.091 0.414 RESID 87 (I): CA 63.494 63.494 58.965 4.529 RESID 87 (I): CB 38.197 38.197 39.113 -0.916 RESID 87 (I): H 8.970 8.970 8.344 0.626 RESID 88 (G): N 118.378 118.378 114.663 3.715 RESID 88 (G): C 171.397 171.397 171.687 -0.290 RESID 88 (G): CA 43.604 43.604 45.173 -1.569 RESID 88 (G): H 9.752 9.752 9.215 0.537 RESID 89 (W): N 122.749 122.749 122.193 0.556 RESID 89 (W): HA 4.598 4.598 5.461 -0.863 RESID 89 (W): C 175.924 175.924 174.820 1.104 RESID 89 (W): CA 56.283 56.283 55.885 0.398 RESID 89 (W): CB 30.086 30.086 32.302 -2.216 RESID 89 (W): H 8.215 8.215 8.215 0.000 RESID 90 (G): N 116.305 116.305 111.316 4.989 RESID 90 (G): C 173.725 173.725 172.474 1.251 RESID 90 (G): CA 45.055 45.055 44.513 0.542 RESID 90 (G): H 8.922 8.922 8.303 0.619 RESID 91 (A): N 123.795 123.795 122.047 1.748 RESID 91 (A): HA 4.243 4.243 4.148 0.095 RESID 91 (A): C 178.510 178.510 178.946 -0.436 RESID 91 (A): CA 53.490 53.490 53.443 0.047 RESID 91 (A): CB 18.409 18.409 18.799 -0.390 RESID 91 (A): H 8.367 8.367 8.169 0.198 RESID 92 (G): N 108.871 108.871 112.826 -3.955 RESID 92 (G): C 174.528 174.528 174.844 -0.316 RESID 92 (G): CA 45.258 45.258 44.711 0.547 RESID 92 (G): H 8.776 8.776 8.612 0.164 RESID 93 (N): N 114.921 114.921 117.216 -2.295 RESID 93 (N): HA 4.449 4.449 4.772 -0.323 RESID 93 (N): C 172.774 172.774 174.116 -1.342 RESID 93 (N): CA 54.973 54.973 54.381 0.592 RESID 93 (N): CB 36.329 36.329 36.936 -0.607 RESID 93 (N): H 8.647 8.647 8.285 0.362 RESID 94 (V): N 112.437 112.437 112.937 -0.500 RESID 94 (V): HA 5.065 5.065 4.654 0.411 RESID 94 (V): CA 56.915 56.915 58.406 -1.491 RESID 94 (V): CB 34.155 34.155 34.372 -0.217 RESID 94 (V): H 6.989 6.989 7.465 -0.476 RESID 95 (P): HA 4.928 4.928 4.972 -0.044 RESID 95 (P): C 176.041 176.041 175.999 0.042 RESID 95 (P): CA 61.201 61.201 62.523 -1.322 RESID 95 (P): CB 30.725 30.725 31.550 -0.825 RESID 96 (V): N 113.564 113.564 117.052 -3.488 RESID 96 (V): HA 4.735 4.735 4.855 -0.120 RESID 96 (V): C 173.656 173.656 174.951 -1.295 RESID 96 (V): CA 58.853 58.853 59.074 -0.221 RESID 96 (V): CB 37.153 37.153 35.353 1.800 RESID 96 (V): H 8.199 8.199 8.879 -0.680 RESID 97 (V): N 122.328 122.328 123.722 -1.394 RESID 97 (V): HA 4.631 4.631 4.729 -0.098 RESID 97 (V): C 174.776 174.776 175.807 -1.031 RESID 97 (V): CA 63.657 63.657 63.296 0.361 RESID 97 (V): CB 31.128 31.128 31.913 -0.785 RESID 97 (V): H 8.957 8.957 8.505 0.452 RESID 98 (L): N 130.258 130.258 125.601 4.657 RESID 98 (L): HA 5.050 5.050 4.959 0.091 RESID 98 (L): CA 52.823 52.823 51.622 1.201 RESID 98 (L): CB 46.118 46.118 45.144 0.974 RESID 98 (L): H 9.245 9.245 9.142 0.103 RESID 99 (P): HA 4.779 4.779 4.787 -0.008 RESID 99 (P): CA 61.489 61.489 60.984 0.505 RESID 99 (P): CB 30.454 30.454 31.054 -0.600 RESID 100 (P): HA 3.985 3.985 4.630 -0.645 RESID 100 (P): C 177.309 177.309 175.761 1.548 RESID 100 (P): CA 63.824 63.824 63.094 0.730 RESID 100 (P): CB 32.105 32.105 32.238 -0.133 RESID 101 (N): N 119.284 119.284 125.885 -6.601 RESID 101 (N): HA 4.542 4.542 4.627 -0.085 RESID 101 (N): C 171.920 171.920 173.877 -1.957 RESID 101 (N): CA 53.200 53.200 53.768 -0.568 RESID 101 (N): CB 37.625 37.625 39.454 -1.829 RESID 101 (N): H 7.273 7.273 9.404 -2.131 RESID 102 (N): N 115.674 115.674 116.209 -0.535 RESID 102 (N): HA 3.918 3.918 4.718 -0.800 RESID 102 (N): C 173.264 173.264 174.284 -1.020 RESID 102 (N): CA 54.039 54.039 52.777 1.262 RESID 102 (N): CB 36.982 36.982 37.983 -1.001 RESID 102 (N): H 8.197 8.197 7.744 0.453 RESID 103 (Y): N 118.775 118.775 121.567 -2.792 RESID 103 (Y): HA 4.485 4.485 4.361 0.124 RESID 103 (Y): C 175.248 175.248 174.847 0.401 RESID 103 (Y): CA 57.490 57.490 59.896 -2.406 RESID 103 (Y): CB 37.532 37.532 38.535 -1.003 RESID 103 (Y): H 7.745 7.745 7.288 0.457 RESID 104 (V): N 116.205 116.205 115.952 0.253 RESID 104 (V): HA 4.977 4.977 4.936 0.041 RESID 104 (V): C 174.361 174.361 173.540 0.821 RESID 104 (V): CA 58.251 58.251 59.849 -1.598 RESID 104 (V): CB 35.543 35.543 35.373 0.170 RESID 104 (V): H 7.498 7.498 8.058 -0.560 RESID 105 (W): N 119.557 119.557 119.498 0.059 RESID 105 (W): HA 4.875 4.875 5.048 -0.173 RESID 105 (W): C 175.526 175.526 176.275 -0.749 RESID 105 (W): CA 54.884 54.884 55.417 -0.533 RESID 105 (W): CB 32.539 32.539 32.576 -0.037 RESID 105 (W): H 8.926 8.926 8.965 -0.039 RESID 106 (T): N 120.480 120.480 120.047 0.433 RESID 106 (T): HA 4.966 4.966 4.756 0.210 RESID 106 (T): C 174.177 174.177 173.971 0.206 RESID 106 (T): CA 62.091 62.091 64.004 -1.913 RESID 106 (T): CB 69.649 69.649 69.204 0.446 RESID 106 (T): H 9.525 9.525 9.149 0.376 RESID 107 (L): N 127.146 127.146 129.018 -1.872 RESID 107 (L): HA 4.827 4.827 5.199 -0.372 RESID 107 (L): CA 53.709 53.709 53.413 0.295 RESID 107 (L): CB 41.523 41.523 44.427 -2.904 RESID 107 (L): H 7.591 7.591 8.824 -1.233 RESID 108 (T): N 119.928 119.928 120.220 -0.292 RESID 108 (T): HA 4.411 4.411 4.685 -0.274 RESID 108 (T): C 173.319 173.319 173.056 0.263 RESID 108 (T): CA 62.243 62.243 61.724 0.519 RESID 108 (T): CB 70.138 70.138 70.931 -0.793 RESID 108 (T): H 8.141 8.141 8.869 -0.728 RESID 109 (L): N 130.557 130.557 130.307 0.250 RESID 109 (L): HA 3.545 3.545 4.025 -0.480 RESID 109 (L): C 175.217 175.217 176.355 -1.138 RESID 109 (L): CA 55.286 55.286 55.277 0.009 RESID 109 (L): CB 40.606 40.606 43.020 -2.414 RESID 109 (L): H 8.924 8.924 8.707 0.217 RESID 110 (T): N 120.160 120.160 116.254 3.906 RESID 110 (T): HA 4.911 4.911 4.680 0.231 RESID 110 (T): CA 60.141 60.141 60.504 -0.363 RESID 110 (T): CB 72.785 72.785 70.989 1.796 RESID 110 (T): H 7.677 7.677 8.563 -0.886 RESID 111 (S): HA 4.204 4.204 4.205 -0.001 RESID 111 (S): C 174.755 174.755 174.890 -0.135 RESID 111 (S): CA 60.710 60.710 59.917 0.793 RESID 111 (S): CB 62.660 62.660 62.920 -0.260 RESID 112 (G): N 107.313 107.313 106.997 0.316 RESID 112 (G): C 173.023 173.023 172.780 0.243 RESID 112 (G): CA 44.150 44.150 45.055 -0.905 RESID 112 (G): H 8.249 8.249 7.418 0.831 RESID 113 (G): N 105.618 105.618 107.536 -1.918 RESID 113 (G): C 175.844 175.844 171.773 4.071 RESID 113 (G): CA 42.759 42.759 45.934 -3.175 RESID 113 (G): H 7.444 7.444 7.365 0.079 RESID 114 (Y): N 121.548 121.548 118.403 3.145 RESID 114 (Y): HA 4.852 4.852 5.422 -0.570 RESID 114 (Y): C 175.605 175.605 174.478 1.127 RESID 114 (Y): CA 61.263 61.263 56.454 4.809 RESID 114 (Y): CB 38.933 38.933 43.371 -4.438 RESID 114 (Y): H 9.677 9.677 8.926 0.751 RESID 115 (N): N 123.274 123.274 117.668 5.606 RESID 115 (N): HA 5.098 5.098 5.252 -0.154 RESID 115 (N): C 174.355 174.355 173.223 1.132 RESID 115 (N): CA 51.046 51.046 52.387 -1.341 RESID 115 (N): CB 40.349 40.349 42.826 -2.477 RESID 115 (N): H 9.350 9.350 8.964 0.386 RESID 116 (I): N 130.611 130.611 122.301 8.310 RESID 116 (I): HA 4.239 4.239 4.779 -0.540 RESID 116 (I): C 173.998 173.998 174.114 -0.116 RESID 116 (I): CA 62.199 62.199 60.087 2.112 RESID 116 (I): CB 37.100 37.100 40.031 -2.931 RESID 116 (I): H 9.473 9.473 8.279 1.194 RESID 117 (Q): N 121.633 121.633 125.192 -3.559 RESID 117 (Q): HA 5.935 5.935 5.041 0.894 RESID 117 (Q): C 177.902 177.902 175.840 2.062 RESID 117 (Q): CA 53.320 53.320 53.934 -0.614 RESID 117 (Q): CB 37.457 37.457 33.524 3.933 RESID 117 (Q): H 8.781 8.781 8.949 -0.168 RESID 118 (D): N 116.836 116.836 120.486 -3.650 RESID 118 (D): HA 4.783 4.783 3.868 0.915 RESID 118 (D): C 178.084 178.084 176.997 1.087 RESID 118 (D): CA 54.770 54.770 56.392 -1.622 RESID 118 (D): CB 40.368 40.368 41.144 -0.776 RESID 118 (D): H 9.330 9.330 8.866 0.464 RESID 119 (G): N 111.037 111.037 108.232 2.805 RESID 119 (G): C 174.196 174.196 175.609 -1.413 RESID 119 (G): CA 46.976 46.976 45.070 1.906 RESID 119 (G): H 8.986 8.986 8.381 0.605 RESID 120 (K): N 114.809 114.809 122.986 -8.177 RESID 120 (K): HA 4.349 4.349 4.390 -0.041 RESID 120 (K): C 175.174 175.174 177.129 -1.955 RESID 120 (K): CA 55.933 55.933 55.801 0.132 RESID 120 (K): CB 32.476 32.476 32.431 0.045 RESID 120 (K): H 7.045 7.045 8.589 -1.544 RESID 121 (R): N 116.291 116.291 112.546 3.745 RESID 121 (R): HA 3.586 3.586 4.020 -0.434 RESID 121 (R): C 175.097 175.097 176.947 -1.850 RESID 121 (R): CA 58.069 58.069 57.134 0.935 RESID 121 (R): CB 26.623 26.623 26.644 -0.021 RESID 121 (R): H 7.683 7.683 8.524 -0.841 RESID 122 (T): N 113.730 113.730 109.947 3.783 RESID 122 (T): HA 4.540 4.540 4.274 0.266 RESID 122 (T): C 175.302 175.302 174.732 0.570 RESID 122 (T): CA 62.871 62.871 64.218 -1.347 RESID 122 (T): CB 71.552 71.552 70.028 1.524 RESID 122 (T): H 11.059 11.059 8.131 2.928 RESID 123 (V): N 118.350 118.350 114.241 4.109 RESID 123 (V): HA 4.810 4.810 4.782 0.028 RESID 123 (V): C 174.730 174.730 173.793 0.937 RESID 123 (V): CA 60.311 60.311 59.985 0.326 RESID 123 (V): CB 37.082 37.082 34.801 2.281 RESID 123 (V): H 8.181 8.181 7.368 0.813 RESID 124 (S): N 113.053 113.053 114.114 -1.061 RESID 124 (S): HA 5.820 5.820 5.189 0.631 RESID 124 (S): C 175.521 175.521 173.556 1.965 RESID 124 (S): CA 58.087 58.087 56.732 1.355 RESID 124 (S): CB 67.405 67.405 66.235 1.170 RESID 124 (S): H 9.138 9.138 8.702 0.436 RESID 125 (W): N 124.900 124.900 124.567 0.333 RESID 125 (W): HA 5.610 5.610 5.004 0.606 RESID 125 (W): C 178.114 178.114 177.369 0.745 RESID 125 (W): CA 55.474 55.474 56.312 -0.838 RESID 125 (W): CB 30.023 30.023 28.858 1.165 RESID 125 (W): H 8.843 8.843 7.930 0.913 RESID 126 (S): N 119.243 119.243 114.152 5.091 RESID 126 (S): HA 5.443 5.443 5.296 0.147 RESID 126 (S): C 171.668 171.668 172.871 -1.203 RESID 126 (S): CA 58.696 58.696 57.033 1.663 RESID 126 (S): CB 66.176 66.176 66.271 -0.095 RESID 126 (S): H 9.835 9.835 9.353 0.482 RESID 127 (L): N 113.708 113.708 118.292 -4.584 RESID 127 (L): HA 5.155 5.155 4.653 0.502 RESID 127 (L): C 176.563 176.563 176.856 -0.293 RESID 127 (L): CA 52.645 52.645 52.795 -0.150 RESID 127 (L): CB 43.696 43.696 45.201 -1.505 RESID 127 (L): H 6.559 6.559 8.225 -1.666 RESID 128 (N): N 121.739 121.739 118.389 3.350 RESID 128 (N): HA 4.689 4.689 4.853 -0.164 RESID 128 (N): C 175.452 175.452 175.334 0.118 RESID 128 (N): CA 56.007 56.007 54.624 1.383 RESID 128 (N): CB 39.291 39.291 40.665 -1.374 RESID 128 (N): H 8.662 8.662 9.356 -0.694 RESID 129 (N): N 119.586 119.586 116.115 3.471 RESID 129 (N): HA 4.997 4.997 4.997 -0.000 RESID 129 (N): C 175.900 175.900 174.732 1.168 RESID 129 (N): CA 54.233 54.233 53.378 0.855 RESID 129 (N): CB 41.256 41.256 41.091 0.165 RESID 129 (N): H 10.962 10.962 8.840 2.122 RESID 130 (A): N 128.292 128.292 121.930 6.362 RESID 130 (A): HA 3.570 3.570 4.030 -0.460 RESID 130 (A): C 172.620 172.620 176.399 -3.779 RESID 130 (A): CA 52.639 52.639 53.360 -0.721 RESID 130 (A): CB 16.100 16.100 17.644 -1.544 RESID 130 (A): H 10.629 10.629 8.657 1.972 RESID 131 (T): N 105.584 105.584 110.391 -4.807 RESID 131 (T): HA 4.462 4.462 4.201 0.261 RESID 131 (T): C 173.552 173.552 175.015 -1.463 RESID 131 (T): CA 58.338 58.338 61.230 -2.892 RESID 131 (T): CB 71.569 71.569 69.540 2.029 RESID 131 (T): H 7.092 7.092 7.463 -0.371 RESID 132 (A): N 121.773 121.773 124.271 -2.498 RESID 132 (A): HA 3.749 3.749 3.893 -0.144 RESID 132 (A): C 178.819 178.819 178.359 0.460 RESID 132 (A): CA 54.284 54.284 53.111 1.173 RESID 132 (A): CB 18.227 18.227 18.681 -0.454 RESID 132 (A): H 8.952 8.952 8.253 0.699 RESID 133 (G): N 113.965 113.965 112.376 1.589 RESID 133 (G): C 173.453 173.453 174.259 -0.806 RESID 133 (G): CA 45.166 45.166 44.795 0.371 RESID 133 (G): H 9.016 9.016 8.770 0.246 RESID 134 (E): N 123.460 123.460 121.529 1.931 RESID 134 (E): HA 3.958 3.958 4.326 -0.368 RESID 134 (E): C 176.120 176.120 176.068 0.052 RESID 134 (E): CA 57.399 57.399 56.031 1.368 RESID 134 (E): CB 31.385 31.385 30.950 0.436 RESID 134 (E): H 7.598 7.598 7.616 -0.018 RESID 135 (E): N 122.633 122.633 124.870 -2.237 RESID 135 (E): HA 4.311 4.311 4.220 0.091 RESID 135 (E): C 176.014 176.014 176.515 -0.501 RESID 135 (E): CA 56.182 56.182 56.693 -0.511 RESID 135 (E): CB 29.453 29.453 30.446 -0.993 RESID 135 (E): H 8.258 8.258 8.617 -0.359 RESID 136 (V): N 123.635 123.635 126.168 -2.533 RESID 136 (V): HA 3.692 3.692 3.847 -0.155 RESID 136 (V): C 173.932 173.932 175.867 -1.935 RESID 136 (V): CA 63.832 63.832 64.148 -0.316 RESID 136 (V): CB 31.864 31.864 32.043 -0.179 RESID 136 (V): H 7.267 7.267 7.722 -0.455 RESID 137 (S): N 118.950 118.950 118.161 0.789 RESID 137 (S): HA 4.887 4.887 4.998 -0.111 RESID 137 (S): C 173.780 173.780 172.999 0.781 RESID 137 (S): CA 57.895 57.895 56.971 0.924 RESID 137 (S): CB 65.027 65.027 66.651 -1.624 RESID 137 (S): H 8.454 8.454 8.561 -0.107 RESID 138 (I): N 123.511 123.511 119.866 3.645 RESID 138 (I): HA 4.248 4.248 4.945 -0.697 RESID 138 (I): C 176.142 176.142 175.670 0.472 RESID 138 (I): CA 60.850 60.850 59.433 1.417 RESID 138 (I): CB 38.595 38.595 41.400 -2.805 RESID 138 (I): H 7.915 7.915 8.523 -0.608 RESID 139 (G): N 115.638 115.638 111.240 4.398 RESID 139 (G): C 171.947 171.947 172.233 -0.286 RESID 139 (G): CA 47.086 47.086 45.184 1.903 RESID 139 (G): H 8.490 8.490 8.201 0.289 RESID 140 (A): N 128.563 128.563 122.294 6.269 RESID 140 (A): HA 4.396 4.396 4.242 0.154 RESID 140 (A): C 177.956 177.956 177.163 0.793 RESID 140 (A): CA 52.646 52.646 52.199 0.447 RESID 140 (A): CB 19.204 19.204 19.543 -0.339 RESID 140 (A): H 8.531 8.531 8.268 0.263 RESID 141 (D): N 120.886 120.886 119.122 1.764 RESID 141 (D): HA 4.598 4.598 4.398 0.200 RESID 141 (D): C 175.411 175.411 175.753 -0.342 RESID 141 (D): CA 53.916 53.916 55.180 -1.264 RESID 141 (D): CB 40.692 40.692 41.611 -0.918 RESID 141 (D): H 8.507 8.507 8.332 0.175 RESID 142 (A): N 125.604 125.604 126.660 -1.056 RESID 142 (A): HA 4.517 4.517 4.532 -0.015 RESID 142 (A): C 177.671 177.671 177.995 -0.324 RESID 142 (A): CA 51.993 51.993 50.948 1.045 RESID 142 (A): CB 21.535 21.535 21.025 0.510 RESID 142 (A): H 7.894 7.894 8.262 -0.368 RESID 143 (T): N 118.085 118.085 117.689 0.396 RESID 143 (T): HA 3.744 3.744 4.080 -0.336 RESID 143 (T): C 175.464 175.464 175.063 0.401 RESID 143 (T): CA 64.548 64.548 64.940 -0.392 RESID 143 (T): CB 69.305 69.305 68.888 0.418 RESID 143 (T): H 8.268 8.268 8.842 -0.574 RESID 144 (F): N 118.635 118.635 116.082 2.553 RESID 144 (F): HA 4.346 4.346 4.610 -0.264 RESID 144 (F): C 176.209 176.209 175.307 0.902 RESID 144 (F): CA 61.462 61.462 58.235 3.227 RESID 144 (F): CB 39.604 39.604 39.300 0.304 RESID 144 (F): H 8.719 8.719 7.821 0.898 RESID 145 (S): N 113.446 113.446 115.807 -2.361 RESID 145 (S): HA 4.866 4.866 4.444 0.422 RESID 145 (S): C 176.605 176.605 176.162 0.443 RESID 145 (S): CA 59.432 59.432 57.686 1.746 RESID 145 (S): CB 62.167 62.167 63.103 -0.936 RESID 145 (S): H 8.657 8.657 7.166 1.491 RESID 146 (G): N 109.277 109.277 110.579 -1.302 RESID 146 (G): C 174.293 174.293 173.471 0.822 RESID 146 (G): CA 44.940 44.940 45.515 -0.575 RESID 146 (G): H 7.467 7.467 7.562 -0.095 RESID 147 (R): N 122.863 122.863 118.436 4.427 RESID 147 (R): HA 5.441 5.441 5.188 0.253 RESID 147 (R): C 173.849 173.849 174.865 -1.016 RESID 147 (R): CA 52.227 52.227 54.697 -2.470 RESID 147 (R): CB 32.597 32.597 34.044 -1.447 RESID 147 (R): H 7.556 7.556 7.157 0.399 RESID 148 (W): N 118.465 118.465 119.586 -1.121 RESID 148 (W): HA 4.846 4.846 5.041 -0.195 RESID 148 (W): C 174.353 174.353 174.628 -0.275 RESID 148 (W): CA 55.662 55.662 57.011 -1.349 RESID 148 (W): CB 31.999 31.999 33.447 -1.448 RESID 148 (W): H 8.709 8.709 9.278 -0.569 RESID 149 (V): N 125.852 125.852 118.884 6.968 RESID 149 (V): HA 4.143 4.143 4.452 -0.309 RESID 149 (V): C 173.613 173.613 174.117 -0.504 RESID 149 (V): CA 61.740 61.740 61.092 0.648 RESID 149 (V): CB 32.383 32.383 34.691 -2.308 RESID 149 (V): H 9.700 9.700 8.953 0.747 RESID 150 (I): N 125.140 125.140 124.223 0.917 RESID 150 (I): HA 4.862 4.862 5.010 -0.148 RESID 150 (I): C 175.661 175.661 175.137 0.524 RESID 150 (I): CA 60.821 60.821 59.268 1.553 RESID 150 (I): CB 38.820 38.820 39.410 -0.590 RESID 150 (I): H 7.747 7.747 7.992 -0.245 RESID 151 (E): N 126.762 126.762 128.321 -1.559 RESID 151 (E): HA 4.880 4.880 4.832 0.048 RESID 151 (E): C 174.424 174.424 174.661 -0.237 RESID 151 (E): CA 54.796 54.796 54.280 0.516 RESID 151 (E): CB 34.251 34.251 34.207 0.044 RESID 151 (E): H 8.892 8.892 8.786 0.106 RESID 152 (K): N 126.299 126.299 123.289 3.010 RESID 152 (K): HA 3.861 3.861 3.749 0.112 RESID 152 (K): C 176.282 176.282 176.700 -0.418 RESID 152 (K): CA 57.505 57.505 56.697 0.808 RESID 152 (K): CB 33.336 33.336 32.547 0.789 RESID 152 (K): H 8.640 8.640 8.432 0.208 N HA C CA CB H RESID 8 (H): ----- -0.271 ----- -0.061 -2.185 ----- RESID 9 (H): ----- -0.113 ----- -0.541 -0.868 ----- RESID 10 (H): 2.815 -0.116 1.154 0.552 -0.152 0.608 RESID 11 (S): 3.028 0.016 1.193 0.241 -0.023 -0.296 RESID 12 (G): 0.987 ----- 1.478 0.076 ----- 0.634 RESID 13 (D): 1.715 -0.244 0.080 -0.165 -0.184 -0.521 RESID 14 (S): 1.988 0.070 ----- 0.165 -0.934 0.632 RESID 15 (P): ----- 0.084 0.570 0.109 0.108 ----- RESID 16 (A): -2.661 -0.149 0.597 0.320 -0.269 -0.020 RESID 17 (V): -0.102 0.092 -0.121 -0.204 0.589 0.224 RESID 18 (T): 1.301 -0.054 -0.360 0.318 0.683 -0.024 RESID 19 (L): 5.787 0.306 0.148 -0.151 2.172 -0.196 RESID 20 (S): 0.123 0.101 1.100 -0.661 0.761 -0.623 RESID 21 (A): 1.820 -0.323 0.763 1.524 -0.217 0.511 RESID 22 (G): -2.875 ----- -1.602 0.335 ----- -0.547 RESID 23 (N): -0.103 0.234 0.581 -1.009 -0.970 -0.330 RESID 24 (Y): -0.797 0.067 1.043 0.926 0.228 0.920 RESID 25 (I): 1.834 0.073 0.868 0.722 -0.184 -0.085 RESID 26 (I): 0.943 -0.287 -0.149 0.390 1.314 0.479 RESID 27 (Y): -2.889 0.640 0.371 -0.243 0.794 0.322 RESID 28 (N): 1.331 -0.058 -1.270 1.480 1.562 0.188 RESID 29 (R): -2.493 -0.232 -2.855 2.446 0.283 -0.070 RESID 30 (V): -0.442 -0.223 1.708 1.185 -3.834 1.150 RESID 31 (L): 1.859 -0.182 2.887 1.364 2.008 0.755 RESID 32 (S): 0.749 0.575 ----- 1.064 -2.166 0.794 RESID 33 (P): ----- -0.484 -2.141 1.341 0.464 ----- RESID 34 (R): -9.475 0.364 -0.489 -1.756 0.430 -0.445 RESID 35 (G): 4.161 ----- -0.558 2.005 ----- 0.786 RESID 36 (E): -2.377 -0.323 1.928 0.900 -2.171 -0.105 RESID 37 (K): 2.212 0.249 0.826 -0.597 0.903 0.039 RESID 38 (L): 0.718 -0.752 -0.556 -0.505 -0.618 1.608 RESID 39 (A): -0.669 -0.087 2.754 0.269 -0.608 0.002 RESID 40 (L): 3.723 -0.182 1.720 0.762 0.446 0.987 RESID 41 (T): 1.850 -0.247 -0.874 1.569 0.943 0.641 RESID 42 (Y): 1.278 0.444 ----- -4.386 0.095 0.343 RESID 43 (P): ----- 0.172 ----- 0.360 0.360 ----- RESID 44 (G): 9.320 ----- -1.621 0.586 ----- 0.497 RESID 45 (R): -2.455 0.044 1.681 0.070 1.578 -0.932 RESID 46 (Q): 1.016 -0.029 0.695 1.366 0.601 0.102 RESID 47 (R): -4.645 -0.503 -1.258 1.362 2.056 1.130 RESID 48 (T): -0.259 0.228 ----- 0.643 0.723 0.624 RESID 49 (P): ----- -0.295 -0.637 1.125 0.480 ----- RESID 50 (V): 2.475 -0.312 -1.088 2.599 -2.487 -0.385 RESID 51 (T): -5.222 0.621 2.331 -1.585 0.755 -1.119 RESID 52 (V): -12.982 0.533 1.738 -1.433 -0.591 -0.447 RESID 53 (S): -7.255 -0.283 ----- 0.875 -0.885 -0.395 RESID 54 (P): ----- 0.056 1.755 0.174 -0.228 ----- RESID 55 (L): 5.305 -0.045 2.977 2.013 -0.849 0.480 RESID 56 (D): 1.583 -0.091 0.927 -1.056 -2.996 0.046 RESID 57 (G): -0.145 ----- 0.368 1.044 ----- -0.737 RESID 58 (S): 0.874 -0.298 1.526 1.333 -0.151 0.530 RESID 59 (S): 3.370 -0.100 1.048 1.572 0.270 0.255 RESID 60 (E): -0.855 0.233 0.455 1.449 -1.442 0.886 RESID 61 (Q): 4.406 0.251 -1.284 -0.199 -2.250 0.105 RESID 62 (A): -0.060 0.541 1.580 0.320 -0.948 0.605 RESID 63 (W): 5.297 -0.409 -1.062 -0.123 -1.759 0.443 RESID 64 (I): 3.300 -0.267 2.877 0.419 -1.058 0.824 RESID 65 (L): 3.272 -0.068 2.589 0.563 -3.707 0.077 RESID 66 (R): -5.124 -0.077 0.821 0.562 -1.416 -0.073 RESID 67 (S): 3.094 -0.174 1.145 -0.588 -0.845 -0.120 RESID 68 (Y): 3.991 -0.097 -0.097 0.277 -2.354 0.011 RESID 69 (D): -3.315 -0.222 0.289 -0.692 -0.554 -0.487 RESID 70 (S): 3.342 0.136 0.992 -0.791 -0.513 0.009 RESID 71 (N): 1.084 -0.011 0.204 0.486 0.325 -0.179 RESID 72 (S): -0.807 -0.149 0.533 0.925 -0.031 -0.214 RESID 73 (N): -1.405 0.122 -0.634 0.096 0.204 0.040 RESID 74 (T): -5.302 0.485 2.871 -1.905 1.937 -0.101 RESID 75 (W): 1.186 -0.186 -0.296 1.457 -0.164 0.347 RESID 76 (T): -4.515 0.055 0.202 -1.097 1.523 0.026 RESID 77 (I): -2.624 -0.057 1.094 1.906 1.246 0.958 RESID 78 (S): 0.447 0.330 ----- 0.013 -0.416 0.501 RESID 79 (P): ----- -0.322 1.672 0.609 -1.805 ----- RESID 80 (V): 2.048 -0.161 0.498 1.278 -0.022 -0.660 RESID 81 (G): -1.871 ----- 0.458 -0.493 ----- 1.523 RESID 82 (S): -3.123 -0.210 ----- -0.389 -1.144 -0.240 RESID 83 (P): ----- -0.264 -0.149 0.752 0.802 ----- RESID 84 (N): 2.267 0.446 0.996 -0.757 0.751 0.147 RESID 85 (S): 1.537 -0.241 0.405 1.888 -1.390 0.315 RESID 86 (Q): 2.098 0.121 ----- 0.055 0.043 0.455 RESID 87 (I): 0.580 -0.646 0.414 4.529 -0.916 0.626 RESID 88 (G): 3.715 ----- -0.290 -1.569 ----- 0.537 RESID 89 (W): 0.556 -0.863 1.104 0.398 -2.216 0.000 RESID 90 (G): 4.989 ----- 1.251 0.542 ----- 0.619 RESID 91 (A): 1.748 0.095 -0.436 0.047 -0.390 0.198 RESID 92 (G): -3.955 ----- -0.316 0.547 ----- 0.164 RESID 93 (N): -2.295 -0.323 -1.342 0.592 -0.607 0.362 RESID 94 (V): -0.500 0.411 ----- -1.491 -0.217 -0.476 RESID 95 (P): ----- -0.044 0.042 -1.322 -0.825 ----- RESID 96 (V): -3.488 -0.120 -1.295 -0.221 1.800 -0.680 RESID 97 (V): -1.394 -0.098 -1.031 0.361 -0.785 0.452 RESID 98 (L): 4.657 0.091 ----- 1.201 0.974 0.103 RESID 99 (P): ----- -0.008 ----- 0.505 -0.600 ----- RESID 100 (P): ----- -0.645 1.548 0.730 -0.133 ----- RESID 101 (N): -6.601 -0.085 -1.957 -0.568 -1.829 -2.131 RESID 102 (N): -0.535 -0.800 -1.020 1.262 -1.001 0.453 RESID 103 (Y): -2.792 0.124 0.401 -2.406 -1.003 0.457 RESID 104 (V): 0.253 0.041 0.821 -1.598 0.170 -0.560 RESID 105 (W): 0.059 -0.173 -0.749 -0.533 -0.037 -0.039 RESID 106 (T): 0.433 0.210 0.206 -1.913 0.446 0.376 RESID 107 (L): -1.872 -0.372 ----- 0.295 -2.904 -1.233 RESID 108 (T): -0.292 -0.274 0.263 0.519 -0.793 -0.728 RESID 109 (L): 0.250 -0.480 -1.138 0.009 -2.414 0.217 RESID 110 (T): 3.906 0.231 ----- -0.363 1.796 -0.886 RESID 111 (S): ----- -0.001 -0.135 0.793 -0.260 ----- RESID 112 (G): 0.316 ----- 0.243 -0.905 ----- 0.831 RESID 113 (G): -1.918 ----- 4.071 -3.175 ----- 0.079 RESID 114 (Y): 3.145 -0.570 1.127 4.809 -4.438 0.751 RESID 115 (N): 5.606 -0.154 1.132 -1.341 -2.477 0.386 RESID 116 (I): 8.310 -0.540 -0.116 2.112 -2.931 1.194 RESID 117 (Q): -3.559 0.894 2.062 -0.614 3.933 -0.168 RESID 118 (D): -3.650 0.915 1.087 -1.622 -0.776 0.464 RESID 119 (G): 2.805 ----- -1.413 1.906 ----- 0.605 RESID 120 (K): -8.177 -0.041 -1.955 0.132 0.045 -1.544 RESID 121 (R): 3.745 -0.434 -1.850 0.935 -0.021 -0.841 RESID 122 (T): 3.783 0.266 0.570 -1.347 1.524 2.928 RESID 123 (V): 4.109 0.028 0.937 0.326 2.281 0.813 RESID 124 (S): -1.061 0.631 1.965 1.355 1.170 0.436 RESID 125 (W): 0.333 0.606 0.745 -0.838 1.165 0.913 RESID 126 (S): 5.091 0.147 -1.203 1.663 -0.095 0.482 RESID 127 (L): -4.584 0.502 -0.293 -0.150 -1.505 -1.666 RESID 128 (N): 3.350 -0.164 0.118 1.383 -1.374 -0.694 RESID 129 (N): 3.471 -0.000 1.168 0.855 0.165 2.122 RESID 130 (A): 6.362 -0.460 -3.779 -0.721 -1.544 1.972 RESID 131 (T): -4.807 0.261 -1.463 -2.892 2.029 -0.371 RESID 132 (A): -2.498 -0.144 0.460 1.173 -0.454 0.699 RESID 133 (G): 1.589 ----- -0.806 0.371 ----- 0.246 RESID 134 (E): 1.931 -0.368 0.052 1.368 0.436 -0.018 RESID 135 (E): -2.237 0.091 -0.501 -0.511 -0.993 -0.359 RESID 136 (V): -2.533 -0.155 -1.935 -0.316 -0.179 -0.455 RESID 137 (S): 0.789 -0.111 0.781 0.924 -1.624 -0.107 RESID 138 (I): 3.645 -0.697 0.472 1.417 -2.805 -0.608 RESID 139 (G): 4.398 ----- -0.286 1.903 ----- 0.289 RESID 140 (A): 6.269 0.154 0.793 0.447 -0.339 0.263 RESID 141 (D): 1.764 0.200 -0.342 -1.264 -0.918 0.175 RESID 142 (A): -1.056 -0.015 -0.324 1.045 0.510 -0.368 RESID 143 (T): 0.396 -0.336 0.401 -0.392 0.418 -0.574 RESID 144 (F): 2.553 -0.264 0.902 3.227 0.304 0.898 RESID 145 (S): -2.361 0.422 0.443 1.746 -0.936 1.491 RESID 146 (G): -1.302 ----- 0.822 -0.575 ----- -0.095 RESID 147 (R): 4.427 0.253 -1.016 -2.470 -1.447 0.399 RESID 148 (W): -1.121 -0.195 -0.275 -1.349 -1.448 -0.569 RESID 149 (V): 6.968 -0.309 -0.504 0.648 -2.308 0.747 RESID 150 (I): 0.917 -0.148 0.524 1.553 -0.590 -0.245 RESID 151 (E): -1.559 0.048 -0.237 0.516 0.044 0.106 RESID 152 (K): 3.010 0.112 -0.418 0.808 0.789 0.208 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 132 Average Difference: -0.445 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 162 Average Difference: 0.017 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 129 Average Difference: -0.278 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 146 Average Difference: -0.257 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 130 Average Difference: 0.339 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 132 Average Difference: -0.166 +/- 0.708 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 46.195 -2.901 RESID 8 (H): HA 4.622 4.622 4.165 0.457 RESID 8 (H): CA 55.661 55.661 57.124 -1.463 RESID 8 (H): CB 29.880 29.880 29.531 0.349 RESID 9 (H): HA 4.646 4.646 4.745 -0.099 RESID 9 (H): CA 55.684 55.684 54.494 1.190 RESID 9 (H): CB 29.831 29.831 31.547 -1.716 RESID 10 (H): N 120.811 120.811 117.395 3.416 RESID 10 (H): HA 4.680 4.680 4.847 -0.167 RESID 10 (H): C 174.875 174.875 173.533 1.342 RESID 10 (H): CA 55.746 55.746 55.860 -0.114 RESID 10 (H): CB 29.889 29.889 31.249 -1.360 RESID 10 (H): H 8.583 8.583 8.060 0.523 RESID 11 (S): N 118.009 118.009 115.120 2.889 RESID 11 (S): HA 4.424 4.424 4.772 -0.348 RESID 11 (S): C 174.962 174.962 174.067 0.895 RESID 11 (S): CA 58.660 58.660 58.706 -0.046 RESID 11 (S): CB 63.822 63.822 64.439 -0.617 RESID 11 (S): H 8.438 8.438 8.675 -0.237 RESID 12 (G): N 111.011 111.011 108.418 2.593 RESID 12 (G): C 173.907 173.907 173.566 0.341 RESID 12 (G): CA 45.421 45.421 46.107 -0.686 RESID 12 (G): H 8.433 8.433 8.176 0.257 RESID 13 (D): N 120.291 120.291 119.939 0.352 RESID 13 (D): HA 4.662 4.662 4.568 0.094 RESID 13 (D): C 176.115 176.115 175.626 0.489 RESID 13 (D): CA 54.303 54.303 53.432 0.871 RESID 13 (D): CB 41.465 41.465 41.872 -0.407 RESID 13 (D): H 8.153 8.153 8.440 -0.287 RESID 14 (S): N 116.987 116.987 116.690 0.297 RESID 14 (S): HA 4.754 4.754 4.614 0.140 RESID 14 (S): CA 56.469 56.469 57.454 -0.985 RESID 14 (S): CB 63.553 63.553 63.781 -0.227 RESID 14 (S): H 8.210 8.210 8.010 0.200 RESID 15 (P): HA 4.442 4.442 4.334 0.108 RESID 15 (P): C 176.424 176.424 175.806 0.618 RESID 15 (P): CA 63.233 63.233 63.340 -0.107 RESID 15 (P): CB 32.148 32.148 32.101 0.047 RESID 16 (A): N 124.219 124.219 123.289 0.930 RESID 16 (A): HA 4.350 4.350 4.358 -0.008 RESID 16 (A): C 177.552 177.552 176.998 0.554 RESID 16 (A): CA 52.433 52.433 51.924 0.509 RESID 16 (A): CB 19.319 19.319 19.548 -0.229 RESID 16 (A): H 8.284 8.284 8.131 0.153 RESID 17 (V): N 119.504 119.504 119.585 -0.081 RESID 17 (V): HA 4.249 4.249 3.978 0.271 RESID 17 (V): C 176.322 176.322 176.194 0.128 RESID 17 (V): CA 62.278 62.278 63.157 -0.880 RESID 17 (V): CB 32.957 32.957 32.900 0.057 RESID 17 (V): H 8.046 8.046 7.648 0.398 RESID 18 (T): N 118.186 118.186 122.528 -4.342 RESID 18 (T): HA 4.473 4.473 4.500 -0.027 RESID 18 (T): C 174.248 174.248 174.439 -0.191 RESID 18 (T): CA 61.565 61.565 61.988 -0.423 RESID 18 (T): CB 70.165 70.165 68.963 1.202 RESID 18 (T): H 8.276 8.276 8.799 -0.523 RESID 19 (L): N 125.265 125.265 121.990 3.275 RESID 19 (L): HA 4.293 4.293 4.121 0.172 RESID 19 (L): C 175.689 175.689 176.959 -1.270 RESID 19 (L): CA 55.427 55.427 55.686 -0.259 RESID 19 (L): CB 43.279 43.279 41.950 1.329 RESID 19 (L): H 8.091 8.091 7.997 0.094 RESID 20 (S): N 114.622 114.622 115.265 -0.643 RESID 20 (S): HA 4.947 4.947 4.883 0.064 RESID 20 (S): C 174.220 174.220 172.927 1.293 RESID 20 (S): CA 56.583 56.583 57.311 -0.728 RESID 20 (S): CB 65.653 65.653 65.370 0.283 RESID 20 (S): H 7.316 7.316 7.886 -0.570 RESID 21 (A): N 125.517 125.517 124.131 1.386 RESID 21 (A): HA 4.668 4.668 4.871 -0.203 RESID 21 (A): C 177.960 177.960 177.429 0.531 RESID 21 (A): CA 54.010 54.010 52.399 1.611 RESID 21 (A): CB 19.225 19.225 18.975 0.250 RESID 21 (A): H 8.993 8.993 8.623 0.370 RESID 22 (G): N 109.543 109.543 112.376 -2.833 RESID 22 (G): C 170.422 170.422 171.993 -1.571 RESID 22 (G): CA 45.381 45.381 45.670 -0.289 RESID 22 (G): H 8.411 8.411 9.031 -0.620 RESID 23 (N): N 119.649 119.649 119.698 -0.049 RESID 23 (N): HA 5.887 5.887 5.768 0.119 RESID 23 (N): C 175.207 175.207 174.554 0.653 RESID 23 (N): CA 51.821 51.821 52.502 -0.681 RESID 23 (N): CB 38.755 38.755 40.013 -1.258 RESID 23 (N): H 8.092 8.092 8.371 -0.279 RESID 24 (Y): N 120.889 120.889 121.809 -0.920 RESID 24 (Y): HA 5.255 5.255 5.137 0.118 RESID 24 (Y): C 175.667 175.667 174.518 1.149 RESID 24 (Y): CA 58.113 58.113 57.238 0.875 RESID 24 (Y): CB 43.826 43.826 43.604 0.222 RESID 24 (Y): H 9.914 9.914 8.984 0.930 RESID 25 (I): N 115.978 115.978 113.827 2.151 RESID 25 (I): HA 5.086 5.086 5.101 -0.015 RESID 25 (I): C 175.200 175.200 174.365 0.835 RESID 25 (I): CA 60.545 60.545 59.548 0.997 RESID 25 (I): CB 41.122 41.122 41.927 -0.805 RESID 25 (I): H 9.216 9.216 9.334 -0.118 RESID 26 (I): N 123.957 123.957 122.926 1.031 RESID 26 (I): HA 4.976 4.976 5.241 -0.265 RESID 26 (I): C 174.810 174.810 174.931 -0.121 RESID 26 (I): CA 60.609 60.609 60.085 0.524 RESID 26 (I): CB 41.122 41.122 40.273 0.849 RESID 26 (I): H 9.559 9.559 9.103 0.456 RESID 27 (Y): N 121.371 121.371 124.202 -2.831 RESID 27 (Y): HA 6.190 6.190 5.527 0.663 RESID 27 (Y): C 173.963 173.963 173.599 0.364 RESID 27 (Y): CA 54.669 54.669 54.995 -0.326 RESID 27 (Y): CB 41.698 41.698 40.986 0.712 RESID 27 (Y): H 9.378 9.378 8.984 0.394 RESID 28 (N): N 121.991 121.991 120.200 1.791 RESID 28 (N): HA 3.768 3.768 3.935 -0.167 RESID 28 (N): C 174.352 174.352 175.715 -1.363 RESID 28 (N): CA 55.120 55.120 53.563 1.557 RESID 28 (N): CB 41.446 41.446 40.043 1.403 RESID 28 (N): H 8.466 8.466 8.472 -0.006 RESID 29 (R): N 121.103 121.103 123.325 -2.222 RESID 29 (R): HA 3.861 3.861 4.153 -0.292 RESID 29 (R): C 173.635 173.635 176.575 -2.940 RESID 29 (R): CA 59.293 59.293 56.907 2.385 RESID 29 (R): CB 30.399 30.399 30.218 0.181 RESID 29 (R): H 7.756 7.756 7.940 -0.184 RESID 30 (V): N 118.412 118.412 119.210 -0.798 RESID 30 (V): HA 3.944 3.944 4.215 -0.271 RESID 30 (V): C 176.199 176.199 174.699 1.500 RESID 30 (V): CA 62.577 62.577 61.516 1.061 RESID 30 (V): CB 30.222 30.222 34.088 -3.866 RESID 30 (V): H 8.976 8.976 7.970 1.006 RESID 31 (L): N 125.418 125.418 123.544 1.874 RESID 31 (L): HA 4.485 4.485 4.633 -0.148 RESID 31 (L): C 179.123 179.123 176.400 2.723 RESID 31 (L): CA 54.025 54.025 52.688 1.337 RESID 31 (L): CB 45.581 45.581 43.589 1.992 RESID 31 (L): H 8.856 8.856 8.082 0.774 RESID 32 (S): N 116.890 116.890 116.228 0.662 RESID 32 (S): HA 5.365 5.365 4.800 0.565 RESID 32 (S): CA 57.269 57.269 56.177 1.092 RESID 32 (S): CB 62.213 62.213 64.408 -2.195 RESID 32 (S): H 9.307 9.307 8.531 0.776 RESID 33 (P): HA 3.880 3.880 4.337 -0.457 RESID 33 (P): C 175.137 175.137 177.266 -2.129 RESID 33 (P): CA 65.285 65.285 63.986 1.298 RESID 33 (P): CB 32.031 32.031 31.540 0.491 RESID 34 (R): N 110.279 110.279 119.529 -9.250 RESID 34 (R): HA 4.492 4.492 4.099 0.393 RESID 34 (R): C 176.844 176.844 177.257 -0.413 RESID 34 (R): CA 54.436 54.436 56.978 -2.542 RESID 34 (R): CB 30.584 30.584 30.499 0.085 RESID 34 (R): H 7.257 7.257 7.790 -0.533 RESID 35 (G): N 110.288 110.288 106.285 4.003 RESID 35 (G): C 173.336 173.336 173.984 -0.648 RESID 35 (G): CA 47.030 47.030 44.987 2.043 RESID 35 (G): H 8.589 8.589 7.910 0.679 RESID 36 (E): N 116.838 116.838 118.760 -1.922 RESID 36 (E): HA 4.348 4.348 4.629 -0.281 RESID 36 (E): C 176.915 176.915 175.481 1.434 RESID 36 (E): CA 54.907 54.907 54.146 0.761 RESID 36 (E): CB 30.415 30.415 32.810 -2.395 RESID 36 (E): H 7.769 7.769 7.946 -0.177 RESID 37 (K): N 123.775 123.775 119.985 3.790 RESID 37 (K): HA 4.423 4.423 4.103 0.320 RESID 37 (K): C 176.067 176.067 175.661 0.406 RESID 37 (K): CA 56.901 56.901 57.414 -0.513 RESID 37 (K): CB 33.674 33.674 32.833 0.841 RESID 37 (K): H 8.667 8.667 8.467 0.200 RESID 38 (L): N 126.658 126.658 125.104 1.554 RESID 38 (L): HA 4.227 4.227 4.949 -0.722 RESID 38 (L): C 174.332 174.332 174.583 -0.251 RESID 38 (L): CA 53.343 53.343 54.095 -0.752 RESID 38 (L): CB 41.651 41.651 42.826 -1.175 RESID 38 (L): H 10.455 10.455 8.850 1.605 RESID 39 (A): N 127.018 127.018 128.492 -1.474 RESID 39 (A): HA 5.229 5.229 5.388 -0.159 RESID 39 (A): C 178.694 178.694 175.756 2.938 RESID 39 (A): CA 50.225 50.225 49.753 0.472 RESID 39 (A): CB 21.349 21.349 22.465 -1.116 RESID 39 (A): H 8.773 8.773 8.933 -0.160 RESID 40 (L): N 126.771 126.771 122.915 3.856 RESID 40 (L): HA 4.354 4.354 4.483 -0.129 RESID 40 (L): C 178.309 178.309 176.552 1.757 RESID 40 (L): CA 56.845 56.845 56.075 0.770 RESID 40 (L): CB 43.323 43.323 42.765 0.558 RESID 40 (L): H 9.665 9.665 8.758 0.907 RESID 41 (T): N 126.578 126.578 125.406 1.172 RESID 41 (T): HA 4.916 4.916 5.219 -0.303 RESID 41 (T): C 172.547 172.547 173.576 -1.029 RESID 41 (T): CA 63.253 63.253 61.426 1.827 RESID 41 (T): CB 71.832 71.832 70.661 1.171 RESID 41 (T): H 9.802 9.802 9.066 0.736 RESID 42 (Y): N 130.506 130.506 129.984 0.522 RESID 42 (Y): HA 5.102 5.102 4.533 0.569 RESID 42 (Y): CA 53.986 53.986 57.760 -3.774 RESID 42 (Y): CB 39.155 39.155 39.298 -0.143 RESID 42 (Y): H 9.428 9.428 8.871 0.557 RESID 43 (P): HA 4.490 4.490 4.362 0.128 RESID 43 (P): CA 63.573 63.573 63.119 0.454 RESID 43 (P): CB 32.644 32.644 32.694 -0.050 RESID 44 (G): N 113.736 113.736 106.910 6.826 RESID 44 (G): C 171.790 171.790 173.153 -1.363 RESID 44 (G): CA 45.716 45.716 44.599 1.117 RESID 44 (G): H 8.337 8.337 6.988 1.349 RESID 45 (R): N 113.899 113.899 116.725 -2.826 RESID 45 (R): HA 4.576 4.576 4.669 -0.093 RESID 45 (R): C 175.151 175.151 173.776 1.375 RESID 45 (R): CA 54.165 54.165 54.956 -0.791 RESID 45 (R): CB 33.219 33.219 32.001 1.218 RESID 45 (R): H 6.463 6.463 7.313 -0.850 RESID 46 (Q): N 119.000 119.000 118.990 0.010 RESID 46 (Q): HA 4.449 4.449 4.462 -0.013 RESID 46 (Q): C 177.282 177.282 176.894 0.388 RESID 46 (Q): CA 56.613 56.613 55.796 0.817 RESID 46 (Q): CB 30.496 30.496 29.427 1.069 RESID 46 (Q): H 8.683 8.683 8.438 0.245 RESID 47 (R): N 113.526 113.526 119.113 -5.587 RESID 47 (R): HA 3.530 3.530 4.089 -0.559 RESID 47 (R): C 174.130 174.130 174.906 -0.776 RESID 47 (R): CA 58.816 58.816 57.118 1.698 RESID 47 (R): CB 29.070 29.070 28.271 0.799 RESID 47 (R): H 9.677 9.677 8.402 1.275 RESID 48 (T): N 114.672 114.672 115.281 -0.609 RESID 48 (T): HA 4.938 4.938 4.708 0.230 RESID 48 (T): CA 59.987 59.987 59.982 0.005 RESID 48 (T): CB 71.947 71.947 71.422 0.525 RESID 48 (T): H 8.104 8.104 7.535 0.569 RESID 49 (P): HA 4.368 4.368 4.581 -0.213 RESID 49 (P): C 175.651 175.651 176.312 -0.661 RESID 49 (P): CA 64.181 64.181 62.892 1.289 RESID 49 (P): CB 32.697 32.697 32.117 0.580 RESID 50 (V): N 122.562 122.562 123.247 -0.685 RESID 50 (V): HA 3.947 3.947 4.034 -0.087 RESID 50 (V): C 174.493 174.493 176.158 -1.665 RESID 50 (V): CA 63.811 63.811 61.837 1.974 RESID 50 (V): CB 32.168 32.168 32.293 -0.125 RESID 50 (V): H 8.123 8.123 8.722 -0.599 RESID 51 (T): N 113.549 113.549 119.708 -6.159 RESID 51 (T): HA 5.372 5.372 4.880 0.492 RESID 51 (T): C 174.841 174.841 172.996 1.845 RESID 51 (T): CA 59.196 59.196 60.694 -1.498 RESID 51 (T): CB 72.703 72.703 71.603 1.099 RESID 51 (T): H 7.057 7.057 8.224 -1.167 RESID 52 (V): N 107.374 107.374 120.175 -12.801 RESID 52 (V): HA 5.514 5.514 5.056 0.458 RESID 52 (V): C 175.697 175.697 173.677 2.020 RESID 52 (V): CA 58.472 58.472 59.952 -1.480 RESID 52 (V): CB 34.774 34.774 34.993 -0.219 RESID 52 (V): H 8.062 8.062 8.418 -0.356 RESID 53 (S): N 114.662 114.662 120.598 -5.936 RESID 53 (S): HA 4.690 4.690 5.003 -0.313 RESID 53 (S): CA 56.828 56.828 55.944 0.884 RESID 53 (S): CB 64.789 64.789 64.616 0.173 RESID 53 (S): H 8.681 8.681 9.084 -0.403 RESID 54 (P): HA 4.776 4.776 4.611 0.165 RESID 54 (P): C 177.724 177.724 176.480 1.244 RESID 54 (P): CA 63.425 63.425 63.422 0.003 RESID 54 (P): CB 32.097 32.097 31.846 0.251 RESID 55 (L): N 128.655 128.655 125.239 3.416 RESID 55 (L): HA 4.527 4.527 4.103 0.424 RESID 55 (L): C 178.696 178.696 176.397 2.299 RESID 55 (L): CA 56.246 56.246 55.964 0.282 RESID 55 (L): CB 43.606 43.606 42.149 1.457 RESID 55 (L): H 8.675 8.675 8.400 0.275 RESID 56 (D): N 126.651 126.651 126.058 0.593 RESID 56 (D): HA 4.709 4.709 4.758 -0.049 RESID 56 (D): C 177.729 177.729 176.883 0.846 RESID 56 (D): CA 53.623 53.623 53.710 -0.087 RESID 56 (D): CB 41.632 41.632 43.072 -1.440 RESID 56 (D): H 9.683 9.683 8.800 0.882 RESID 57 (G): N 109.299 109.299 108.397 0.902 RESID 57 (G): C 174.558 174.558 174.532 0.026 RESID 57 (G): CA 45.955 45.955 45.132 0.823 RESID 57 (G): H 8.157 8.157 8.062 0.095 RESID 58 (S): N 116.740 116.740 115.846 0.894 RESID 58 (S): HA 4.288 4.288 4.582 -0.294 RESID 58 (S): C 177.252 177.252 176.184 1.068 RESID 58 (S): CA 58.737 58.737 56.739 1.998 RESID 58 (S): CB 64.576 64.576 64.270 0.306 RESID 58 (S): H 8.328 8.328 7.779 0.549 RESID 59 (S): N 119.768 119.768 119.075 0.693 RESID 59 (S): HA 4.046 4.046 4.105 -0.059 RESID 59 (S): C 176.671 176.671 175.612 1.059 RESID 59 (S): CA 61.691 61.691 60.340 1.351 RESID 59 (S): CB 63.154 63.154 62.824 0.330 RESID 59 (S): H 9.020 9.020 8.809 0.211 RESID 60 (E): N 119.133 119.133 121.232 -2.099 RESID 60 (E): HA 4.186 4.186 4.061 0.125 RESID 60 (E): C 177.435 177.435 177.985 -0.550 RESID 60 (E): CA 60.033 60.033 58.635 1.398 RESID 60 (E): CB 28.226 28.226 29.802 -1.576 RESID 60 (E): H 8.832 8.832 7.664 1.168 RESID 61 (Q): N 118.818 118.818 115.550 3.268 RESID 61 (Q): HA 5.177 5.177 5.025 0.152 RESID 61 (Q): C 173.254 173.254 175.550 -2.296 RESID 61 (Q): CA 54.373 54.373 55.180 -0.807 RESID 61 (Q): CB 27.922 27.922 30.005 -2.083 RESID 61 (Q): H 7.648 7.648 7.660 -0.012 RESID 62 (A): N 122.562 122.562 122.119 0.443 RESID 62 (A): HA 5.064 5.064 4.565 0.499 RESID 62 (A): C 176.637 176.637 175.365 1.272 RESID 62 (A): CA 51.179 51.179 51.291 -0.112 RESID 62 (A): CB 20.595 20.595 20.930 -0.335 RESID 62 (A): H 7.315 7.315 7.038 0.277 RESID 63 (W): N 124.787 124.787 119.703 5.084 RESID 63 (W): HA 4.964 4.964 5.282 -0.318 RESID 63 (W): C 174.351 174.351 175.248 -0.897 RESID 63 (W): CA 55.902 55.902 56.273 -0.371 RESID 63 (W): CB 32.117 32.117 33.885 -1.768 RESID 63 (W): H 9.544 9.544 9.026 0.518 RESID 64 (I): N 122.482 122.482 119.231 3.251 RESID 64 (I): HA 4.694 4.694 4.994 -0.300 RESID 64 (I): C 177.078 177.078 174.267 2.811 RESID 64 (I): CA 61.031 61.031 60.583 0.448 RESID 64 (I): CB 40.369 40.369 41.296 -0.927 RESID 64 (I): H 10.235 10.235 9.370 0.865 RESID 65 (L): N 132.183 132.183 128.820 3.363 RESID 65 (L): HA 5.465 5.465 5.553 -0.088 RESID 65 (L): C 177.048 177.048 174.499 2.549 RESID 65 (L): CA 54.349 54.349 53.831 0.518 RESID 65 (L): CB 42.344 42.344 46.077 -3.733 RESID 65 (L): H 9.432 9.432 9.255 0.177 RESID 66 (R): N 120.807 120.807 125.131 -4.324 RESID 66 (R): HA 4.888 4.888 5.044 -0.156 RESID 66 (R): C 175.275 175.275 174.655 0.620 RESID 66 (R): CA 55.055 55.055 54.684 0.371 RESID 66 (R): CB 32.991 32.991 34.693 -1.702 RESID 66 (R): H 8.491 8.491 8.385 0.106 RESID 67 (S): N 119.709 119.709 117.760 1.949 RESID 67 (S): HA 3.186 3.186 3.205 -0.019 RESID 67 (S): C 174.508 174.508 173.557 0.951 RESID 67 (S): CA 58.521 58.521 58.783 -0.262 RESID 67 (S): CB 62.590 62.590 63.115 -0.525 RESID 67 (S): H 8.557 8.557 8.628 -0.071 RESID 68 (Y): N 131.011 131.011 127.608 3.403 RESID 68 (Y): HA 4.448 4.448 4.638 -0.190 RESID 68 (Y): C 174.687 174.687 174.761 -0.074 RESID 68 (Y): CA 59.765 59.765 58.785 0.980 RESID 68 (Y): CB 38.988 38.988 41.032 -2.043 RESID 68 (Y): H 8.531 8.531 8.660 -0.129 RESID 69 (D): N 117.066 117.066 120.128 -3.062 RESID 69 (D): HA 4.625 4.625 4.888 -0.263 RESID 69 (D): C 176.455 176.455 176.009 0.446 RESID 69 (D): CA 53.091 53.091 53.910 -0.819 RESID 69 (D): CB 42.147 42.147 42.813 -0.666 RESID 69 (D): H 7.122 7.122 7.701 -0.579 RESID 70 (S): N 122.869 122.869 120.226 2.643 RESID 70 (S): HA 4.270 4.270 4.161 0.109 RESID 70 (S): C 177.010 177.010 176.144 0.866 RESID 70 (S): CA 60.837 60.837 60.992 -0.155 RESID 70 (S): CB 62.722 62.722 63.129 -0.407 RESID 70 (S): H 8.757 8.757 8.822 -0.065 RESID 71 (N): N 119.873 119.873 119.578 0.295 RESID 71 (N): HA 4.571 4.571 4.601 -0.030 RESID 71 (N): C 176.226 176.226 175.958 0.268 RESID 71 (N): CA 55.714 55.714 55.394 0.320 RESID 71 (N): CB 38.641 38.641 38.497 0.144 RESID 71 (N): H 8.342 8.342 8.646 -0.304 RESID 72 (S): N 112.202 112.202 113.461 -1.259 RESID 72 (S): HA 4.567 4.567 4.741 -0.174 RESID 72 (S): C 173.789 173.789 173.216 0.573 RESID 72 (S): CA 57.816 57.816 57.560 0.256 RESID 72 (S): CB 63.935 63.935 64.436 -0.500 RESID 72 (S): H 7.560 7.560 7.726 -0.166 RESID 73 (N): N 117.437 117.437 118.954 -1.517 RESID 73 (N): HA 4.534 4.534 4.481 0.053 RESID 73 (N): C 173.647 173.647 174.128 -0.481 RESID 73 (N): CA 54.523 54.523 54.580 -0.057 RESID 73 (N): CB 37.213 37.213 37.352 -0.139 RESID 73 (N): H 7.940 7.940 7.861 0.079 RESID 74 (T): N 104.227 104.227 109.249 -5.022 RESID 74 (T): HA 5.477 5.477 5.120 0.357 RESID 74 (T): C 176.824 176.824 173.969 2.855 RESID 74 (T): CA 59.768 59.768 61.590 -1.822 RESID 74 (T): CB 71.985 71.985 69.878 2.107 RESID 74 (T): H 7.737 7.737 7.887 -0.150 RESID 75 (W): N 124.636 124.636 123.735 0.901 RESID 75 (W): HA 5.207 5.207 5.384 -0.177 RESID 75 (W): C 175.876 175.876 176.335 -0.459 RESID 75 (W): CA 57.606 57.606 56.173 1.433 RESID 75 (W): CB 33.516 33.516 33.426 0.090 RESID 75 (W): H 9.442 9.442 9.286 0.156 RESID 76 (T): N 110.544 110.544 114.174 -3.630 RESID 76 (T): HA 5.129 5.129 5.060 0.069 RESID 76 (T): C 174.506 174.506 174.232 0.274 RESID 76 (T): CA 60.561 60.561 61.758 -1.197 RESID 76 (T): CB 71.688 71.688 70.194 1.494 RESID 76 (T): H 9.415 9.415 9.419 -0.004 RESID 77 (I): N 121.567 121.567 123.155 -1.588 RESID 77 (I): HA 5.139 5.139 5.295 -0.156 RESID 77 (I): C 176.148 176.148 174.987 1.161 RESID 77 (I): CA 61.708 61.708 59.456 2.252 RESID 77 (I): CB 40.987 40.987 39.841 1.146 RESID 77 (I): H 9.255 9.255 8.434 0.821 RESID 78 (S): N 122.269 122.269 121.695 0.574 RESID 78 (S): HA 5.601 5.601 5.234 0.367 RESID 78 (S): CA 55.835 55.835 55.836 -0.001 RESID 78 (S): CB 65.858 65.858 66.291 -0.433 RESID 78 (S): H 9.226 9.226 8.677 0.549 RESID 79 (P): HA 3.864 3.864 4.127 -0.263 RESID 79 (P): C 178.175 178.175 178.029 0.146 RESID 79 (P): CA 62.884 62.884 62.209 0.675 RESID 79 (P): CB 30.272 30.272 31.737 -1.465 RESID 80 (V): N 121.906 121.906 119.479 2.427 RESID 80 (V): HA 3.581 3.581 3.849 -0.268 RESID 80 (V): C 177.751 177.751 176.433 1.318 RESID 80 (V): CA 66.067 66.067 64.608 1.459 RESID 80 (V): CB 31.485 31.485 30.650 0.835 RESID 80 (V): H 7.328 7.328 7.838 -0.510 RESID 81 (G): N 104.643 104.643 107.072 -2.429 RESID 81 (G): C 174.979 174.979 174.031 0.948 RESID 81 (G): CA 45.088 45.088 44.683 0.405 RESID 81 (G): H 8.949 8.949 8.242 0.707 RESID 82 (S): N 111.865 111.865 115.523 -3.658 RESID 82 (S): HA 4.646 4.646 4.907 -0.261 RESID 82 (S): CA 55.441 55.441 55.415 0.026 RESID 82 (S): CB 62.277 62.277 63.479 -1.202 RESID 82 (S): H 6.968 6.968 7.169 -0.201 RESID 83 (P): HA 4.347 4.347 4.517 -0.170 RESID 83 (P): C 176.660 176.660 177.132 -0.472 RESID 83 (P): CA 65.203 65.203 64.582 0.621 RESID 83 (P): CB 32.819 32.819 31.961 0.858 RESID 84 (N): N 116.542 116.542 113.409 3.133 RESID 84 (N): HA 5.001 5.001 4.585 0.416 RESID 84 (N): C 175.825 175.825 174.759 1.066 RESID 84 (N): CA 52.891 52.891 53.472 -0.581 RESID 84 (N): CB 38.744 38.744 38.229 0.515 RESID 84 (N): H 8.502 8.502 8.633 -0.131 RESID 85 (S): N 114.633 114.633 114.160 0.473 RESID 85 (S): HA 4.624 4.624 4.856 -0.232 RESID 85 (S): C 172.963 172.963 172.567 0.396 RESID 85 (S): CA 59.210 59.210 57.779 1.431 RESID 85 (S): CB 64.697 64.697 66.547 -1.850 RESID 85 (S): H 7.980 7.980 7.770 0.210 RESID 86 (Q): N 119.016 119.016 117.645 1.371 RESID 86 (Q): HA 5.446 5.446 5.284 0.162 RESID 86 (Q): CA 54.452 54.452 54.230 0.223 RESID 86 (Q): CB 34.398 34.398 34.305 0.093 RESID 86 (Q): H 9.399 9.399 9.020 0.379 RESID 87 (I): N 119.691 119.691 118.851 0.840 RESID 87 (I): HA 4.575 4.575 5.174 -0.599 RESID 87 (I): C 176.505 176.505 176.009 0.496 RESID 87 (I): CA 63.494 63.494 58.956 4.538 RESID 87 (I): CB 38.197 38.197 39.257 -1.060 RESID 87 (I): H 8.970 8.970 8.305 0.665 RESID 88 (G): N 118.378 118.378 114.592 3.786 RESID 88 (G): C 171.397 171.397 171.660 -0.263 RESID 88 (G): CA 43.604 43.604 45.131 -1.527 RESID 88 (G): H 9.752 9.752 9.146 0.606 RESID 89 (W): N 122.749 122.749 122.268 0.481 RESID 89 (W): HA 4.598 4.598 5.354 -0.756 RESID 89 (W): C 175.924 175.924 175.180 0.744 RESID 89 (W): CA 56.283 56.283 56.506 -0.223 RESID 89 (W): CB 30.086 30.086 32.647 -2.561 RESID 89 (W): H 8.215 8.215 8.393 -0.178 RESID 90 (G): N 116.305 116.305 111.030 5.275 RESID 90 (G): C 173.725 173.725 172.944 0.781 RESID 90 (G): CA 45.055 45.055 44.699 0.356 RESID 90 (G): H 8.922 8.922 8.186 0.736 RESID 91 (A): N 123.795 123.795 122.054 1.741 RESID 91 (A): HA 4.243 4.243 4.162 0.081 RESID 91 (A): C 178.510 178.510 178.955 -0.445 RESID 91 (A): CA 53.490 53.490 53.442 0.048 RESID 91 (A): CB 18.409 18.409 18.807 -0.398 RESID 91 (A): H 8.367 8.367 8.174 0.193 RESID 92 (G): N 108.871 108.871 112.618 -3.747 RESID 92 (G): C 174.528 174.528 174.805 -0.277 RESID 92 (G): CA 45.258 45.258 44.746 0.512 RESID 92 (G): H 8.776 8.776 8.619 0.157 RESID 93 (N): N 114.921 114.921 117.906 -2.985 RESID 93 (N): HA 4.449 4.449 4.812 -0.363 RESID 93 (N): C 172.774 172.774 173.991 -1.217 RESID 93 (N): CA 54.973 54.973 54.438 0.535 RESID 93 (N): CB 36.329 36.329 37.041 -0.712 RESID 93 (N): H 8.647 8.647 8.244 0.403 RESID 94 (V): N 112.437 112.437 112.716 -0.279 RESID 94 (V): HA 5.065 5.065 4.694 0.371 RESID 94 (V): CA 56.915 56.915 58.329 -1.414 RESID 94 (V): CB 34.155 34.155 34.135 0.020 RESID 94 (V): H 6.989 6.989 7.472 -0.483 RESID 95 (P): HA 4.928 4.928 4.982 -0.054 RESID 95 (P): C 176.041 176.041 176.180 -0.139 RESID 95 (P): CA 61.201 61.201 62.163 -0.962 RESID 95 (P): CB 30.725 30.725 31.496 -0.771 RESID 96 (V): N 113.564 113.564 117.865 -4.301 RESID 96 (V): HA 4.735 4.735 4.779 -0.044 RESID 96 (V): C 173.656 173.656 175.190 -1.534 RESID 96 (V): CA 58.853 58.853 59.725 -0.872 RESID 96 (V): CB 37.153 37.153 35.293 1.860 RESID 96 (V): H 8.199 8.199 8.865 -0.666 RESID 97 (V): N 122.328 122.328 123.597 -1.269 RESID 97 (V): HA 4.631 4.631 4.616 0.015 RESID 97 (V): C 174.776 174.776 175.816 -1.040 RESID 97 (V): CA 63.657 63.657 63.686 -0.029 RESID 97 (V): CB 31.128 31.128 31.929 -0.801 RESID 97 (V): H 8.957 8.957 8.433 0.524 RESID 98 (L): N 130.258 130.258 125.693 4.565 RESID 98 (L): HA 5.050 5.050 4.959 0.091 RESID 98 (L): CA 52.823 52.823 51.684 1.139 RESID 98 (L): CB 46.118 46.118 45.302 0.816 RESID 98 (L): H 9.245 9.245 9.133 0.112 RESID 99 (P): HA 4.779 4.779 4.722 0.057 RESID 99 (P): CA 61.489 61.489 61.073 0.416 RESID 99 (P): CB 30.454 30.454 30.951 -0.497 RESID 100 (P): HA 3.985 3.985 4.543 -0.558 RESID 100 (P): C 177.309 177.309 175.519 1.790 RESID 100 (P): CA 63.824 63.824 63.233 0.591 RESID 100 (P): CB 32.105 32.105 32.234 -0.129 RESID 101 (N): N 119.284 119.284 124.734 -5.450 RESID 101 (N): HA 4.542 4.542 4.648 -0.106 RESID 101 (N): C 171.920 171.920 173.818 -1.898 RESID 101 (N): CA 53.200 53.200 53.461 -0.261 RESID 101 (N): CB 37.625 37.625 39.613 -1.988 RESID 101 (N): H 7.273 7.273 9.122 -1.849 RESID 102 (N): N 115.674 115.674 117.488 -1.814 RESID 102 (N): HA 3.918 3.918 4.861 -0.943 RESID 102 (N): C 173.264 173.264 173.999 -0.735 RESID 102 (N): CA 54.039 54.039 52.864 1.175 RESID 102 (N): CB 36.982 36.982 39.643 -2.661 RESID 102 (N): H 8.197 8.197 7.731 0.466 RESID 103 (Y): N 118.775 118.775 121.449 -2.674 RESID 103 (Y): HA 4.485 4.485 4.307 0.178 RESID 103 (Y): C 175.248 175.248 174.628 0.620 RESID 103 (Y): CA 57.490 57.490 60.020 -2.530 RESID 103 (Y): CB 37.532 37.532 38.456 -0.924 RESID 103 (Y): H 7.745 7.745 7.588 0.157 RESID 104 (V): N 116.205 116.205 114.993 1.212 RESID 104 (V): HA 4.977 4.977 4.923 0.054 RESID 104 (V): C 174.361 174.361 173.729 0.632 RESID 104 (V): CA 58.251 58.251 59.751 -1.500 RESID 104 (V): CB 35.543 35.543 35.672 -0.129 RESID 104 (V): H 7.498 7.498 7.942 -0.444 RESID 105 (W): N 119.557 119.557 119.824 -0.267 RESID 105 (W): HA 4.875 4.875 5.086 -0.211 RESID 105 (W): C 175.526 175.526 176.163 -0.637 RESID 105 (W): CA 54.884 54.884 55.315 -0.431 RESID 105 (W): CB 32.539 32.539 32.602 -0.063 RESID 105 (W): H 8.926 8.926 8.874 0.052 RESID 106 (T): N 120.480 120.480 119.566 0.914 RESID 106 (T): HA 4.966 4.966 4.925 0.041 RESID 106 (T): C 174.177 174.177 173.817 0.360 RESID 106 (T): CA 62.091 62.091 64.062 -1.971 RESID 106 (T): CB 69.649 69.649 69.414 0.235 RESID 106 (T): H 9.525 9.525 9.107 0.418 RESID 107 (L): N 127.146 127.146 128.903 -1.757 RESID 107 (L): HA 4.827 4.827 5.253 -0.426 RESID 107 (L): CA 53.709 53.709 53.193 0.516 RESID 107 (L): CB 41.523 41.523 43.143 -1.620 RESID 107 (L): H 7.591 7.591 8.898 -1.307 RESID 108 (T): N 119.928 119.928 121.056 -1.128 RESID 108 (T): HA 4.411 4.411 4.575 -0.164 RESID 108 (T): C 173.319 173.319 173.053 0.266 RESID 108 (T): CA 62.243 62.243 61.261 0.982 RESID 108 (T): CB 70.138 70.138 71.139 -1.001 RESID 108 (T): H 8.141 8.141 8.666 -0.525 RESID 109 (L): N 130.557 130.557 129.869 0.688 RESID 109 (L): HA 3.545 3.545 3.876 -0.331 RESID 109 (L): C 175.217 175.217 176.392 -1.175 RESID 109 (L): CA 55.286 55.286 55.121 0.165 RESID 109 (L): CB 40.606 40.606 42.900 -2.294 RESID 109 (L): H 8.924 8.924 8.633 0.291 RESID 110 (T): N 120.160 120.160 115.917 4.243 RESID 110 (T): HA 4.911 4.911 4.656 0.255 RESID 110 (T): CA 60.141 60.141 60.410 -0.269 RESID 110 (T): CB 72.785 72.785 70.781 2.004 RESID 110 (T): H 7.677 7.677 8.599 -0.922 RESID 111 (S): HA 4.204 4.204 4.208 -0.004 RESID 111 (S): C 174.755 174.755 174.916 -0.161 RESID 111 (S): CA 60.710 60.710 59.946 0.764 RESID 111 (S): CB 62.660 62.660 63.002 -0.342 RESID 112 (G): N 107.313 107.313 107.830 -0.517 RESID 112 (G): C 173.023 173.023 172.374 0.649 RESID 112 (G): CA 44.150 44.150 45.233 -1.083 RESID 112 (G): H 8.249 8.249 7.489 0.760 RESID 113 (G): N 105.618 105.618 107.639 -2.021 RESID 113 (G): C 175.844 175.844 171.814 4.030 RESID 113 (G): CA 42.759 42.759 46.018 -3.259 RESID 113 (G): H 7.444 7.444 7.430 0.014 RESID 114 (Y): N 121.548 121.548 117.589 3.959 RESID 114 (Y): HA 4.852 4.852 5.420 -0.568 RESID 114 (Y): C 175.605 175.605 174.093 1.512 RESID 114 (Y): CA 61.263 61.263 56.828 4.435 RESID 114 (Y): CB 38.933 38.933 43.624 -4.691 RESID 114 (Y): H 9.677 9.677 8.957 0.720 RESID 115 (N): N 123.274 123.274 117.095 6.179 RESID 115 (N): HA 5.098 5.098 5.221 -0.123 RESID 115 (N): C 174.355 174.355 173.278 1.077 RESID 115 (N): CA 51.046 51.046 51.903 -0.857 RESID 115 (N): CB 40.349 40.349 42.648 -2.300 RESID 115 (N): H 9.350 9.350 8.894 0.456 RESID 116 (I): N 130.611 130.611 122.424 8.187 RESID 116 (I): HA 4.239 4.239 4.700 -0.461 RESID 116 (I): C 173.998 173.998 173.896 0.102 RESID 116 (I): CA 62.199 62.199 60.194 2.005 RESID 116 (I): CB 37.100 37.100 39.054 -1.954 RESID 116 (I): H 9.473 9.473 8.705 0.768 RESID 117 (Q): N 121.633 121.633 125.100 -3.467 RESID 117 (Q): HA 5.935 5.935 5.033 0.902 RESID 117 (Q): C 177.902 177.902 176.078 1.824 RESID 117 (Q): CA 53.320 53.320 53.814 -0.494 RESID 117 (Q): CB 37.457 37.457 33.569 3.888 RESID 117 (Q): H 8.781 8.781 8.687 0.094 RESID 118 (D): N 116.836 116.836 120.062 -3.226 RESID 118 (D): HA 4.783 4.783 3.899 0.884 RESID 118 (D): C 178.084 178.084 176.647 1.437 RESID 118 (D): CA 54.770 54.770 56.071 -1.301 RESID 118 (D): CB 40.368 40.368 41.060 -0.692 RESID 118 (D): H 9.330 9.330 8.539 0.791 RESID 119 (G): N 111.037 111.037 107.658 3.379 RESID 119 (G): C 174.196 174.196 174.973 -0.777 RESID 119 (G): CA 46.976 46.976 44.947 2.029 RESID 119 (G): H 8.986 8.986 8.273 0.713 RESID 120 (K): N 114.809 114.809 121.342 -6.533 RESID 120 (K): HA 4.349 4.349 4.531 -0.182 RESID 120 (K): C 175.174 175.174 175.789 -0.615 RESID 120 (K): CA 55.933 55.933 54.785 1.148 RESID 120 (K): CB 32.476 32.476 32.927 -0.451 RESID 120 (K): H 7.045 7.045 8.526 -1.481 RESID 121 (R): N 116.291 116.291 113.558 2.733 RESID 121 (R): HA 3.586 3.586 4.084 -0.498 RESID 121 (R): C 175.097 175.097 177.085 -1.988 RESID 121 (R): CA 58.069 58.069 56.955 1.114 RESID 121 (R): CB 26.623 26.623 26.750 -0.127 RESID 121 (R): H 7.683 7.683 8.462 -0.779 RESID 122 (T): N 113.730 113.730 109.775 3.955 RESID 122 (T): HA 4.540 4.540 4.206 0.334 RESID 122 (T): C 175.302 175.302 174.583 0.719 RESID 122 (T): CA 62.871 62.871 64.418 -1.547 RESID 122 (T): CB 71.552 71.552 69.967 1.585 RESID 122 (T): H 11.059 11.059 8.434 2.625 RESID 123 (V): N 118.350 118.350 114.681 3.669 RESID 123 (V): HA 4.810 4.810 4.621 0.189 RESID 123 (V): C 174.730 174.730 173.649 1.081 RESID 123 (V): CA 60.311 60.311 60.061 0.250 RESID 123 (V): CB 37.082 37.082 34.863 2.219 RESID 123 (V): H 8.181 8.181 8.219 -0.038 RESID 124 (S): N 113.053 113.053 113.936 -0.883 RESID 124 (S): HA 5.820 5.820 5.223 0.597 RESID 124 (S): C 175.521 175.521 173.618 1.903 RESID 124 (S): CA 58.087 58.087 56.469 1.618 RESID 124 (S): CB 67.405 67.405 65.535 1.869 RESID 124 (S): H 9.138 9.138 8.616 0.522 RESID 125 (W): N 124.900 124.900 124.535 0.365 RESID 125 (W): HA 5.610 5.610 5.026 0.584 RESID 125 (W): C 178.114 178.114 177.414 0.700 RESID 125 (W): CA 55.474 55.474 56.227 -0.753 RESID 125 (W): CB 30.023 30.023 29.172 0.851 RESID 125 (W): H 8.843 8.843 8.033 0.810 RESID 126 (S): N 119.243 119.243 113.645 5.598 RESID 126 (S): HA 5.443 5.443 5.400 0.043 RESID 126 (S): C 171.668 171.668 172.884 -1.216 RESID 126 (S): CA 58.696 58.696 57.164 1.532 RESID 126 (S): CB 66.176 66.176 66.230 -0.054 RESID 126 (S): H 9.835 9.835 9.234 0.601 RESID 127 (L): N 113.708 113.708 117.435 -3.727 RESID 127 (L): HA 5.155 5.155 4.685 0.470 RESID 127 (L): C 176.563 176.563 176.452 0.111 RESID 127 (L): CA 52.645 52.645 53.498 -0.854 RESID 127 (L): CB 43.696 43.696 45.700 -2.004 RESID 127 (L): H 6.559 6.559 8.312 -1.753 RESID 128 (N): N 121.739 121.739 118.362 3.377 RESID 128 (N): HA 4.689 4.689 4.940 -0.251 RESID 128 (N): C 175.452 175.452 175.337 0.115 RESID 128 (N): CA 56.007 56.007 54.821 1.186 RESID 128 (N): CB 39.291 39.291 40.464 -1.173 RESID 128 (N): H 8.662 8.662 9.440 -0.778 RESID 129 (N): N 119.586 119.586 116.088 3.498 RESID 129 (N): HA 4.997 4.997 4.979 0.018 RESID 129 (N): C 175.900 175.900 174.645 1.255 RESID 129 (N): CA 54.233 54.233 53.340 0.893 RESID 129 (N): CB 41.256 41.256 41.115 0.141 RESID 129 (N): H 10.962 10.962 8.807 2.155 RESID 130 (A): N 128.292 128.292 121.656 6.636 RESID 130 (A): HA 3.570 3.570 4.034 -0.464 RESID 130 (A): C 172.620 172.620 176.504 -3.884 RESID 130 (A): CA 52.639 52.639 53.386 -0.747 RESID 130 (A): CB 16.100 16.100 17.545 -1.445 RESID 130 (A): H 10.629 10.629 8.621 2.008 RESID 131 (T): N 105.584 105.584 110.453 -4.869 RESID 131 (T): HA 4.462 4.462 4.195 0.267 RESID 131 (T): C 173.552 173.552 175.224 -1.672 RESID 131 (T): CA 58.338 58.338 61.536 -3.199 RESID 131 (T): CB 71.569 71.569 69.530 2.039 RESID 131 (T): H 7.092 7.092 7.432 -0.340 RESID 132 (A): N 121.773 121.773 124.538 -2.765 RESID 132 (A): HA 3.749 3.749 3.974 -0.225 RESID 132 (A): C 178.819 178.819 178.109 0.710 RESID 132 (A): CA 54.284 54.284 53.241 1.043 RESID 132 (A): CB 18.227 18.227 18.569 -0.342 RESID 132 (A): H 8.952 8.952 8.579 0.373 RESID 133 (G): N 113.965 113.965 112.352 1.613 RESID 133 (G): C 173.453 173.453 174.345 -0.892 RESID 133 (G): CA 45.166 45.166 44.826 0.340 RESID 133 (G): H 9.016 9.016 8.644 0.372 RESID 134 (E): N 123.460 123.460 121.385 2.075 RESID 134 (E): HA 3.958 3.958 4.290 -0.332 RESID 134 (E): C 176.120 176.120 176.009 0.111 RESID 134 (E): CA 57.399 57.399 56.286 1.113 RESID 134 (E): CB 31.385 31.385 30.947 0.438 RESID 134 (E): H 7.598 7.598 7.613 -0.015 RESID 135 (E): N 122.633 122.633 124.115 -1.482 RESID 135 (E): HA 4.311 4.311 4.294 0.017 RESID 135 (E): C 176.014 176.014 176.755 -0.741 RESID 135 (E): CA 56.182 56.182 56.387 -0.205 RESID 135 (E): CB 29.453 29.453 30.536 -1.083 RESID 135 (E): H 8.258 8.258 8.571 -0.313 RESID 136 (V): N 123.635 123.635 125.818 -2.183 RESID 136 (V): HA 3.692 3.692 3.814 -0.122 RESID 136 (V): C 173.932 173.932 175.503 -1.571 RESID 136 (V): CA 63.832 63.832 64.040 -0.208 RESID 136 (V): CB 31.864 31.864 32.172 -0.308 RESID 136 (V): H 7.267 7.267 7.664 -0.397 RESID 137 (S): N 118.950 118.950 118.004 0.946 RESID 137 (S): HA 4.887 4.887 5.035 -0.148 RESID 137 (S): C 173.780 173.780 173.078 0.702 RESID 137 (S): CA 57.895 57.895 56.085 1.810 RESID 137 (S): CB 65.027 65.027 65.756 -0.729 RESID 137 (S): H 8.454 8.454 8.549 -0.095 RESID 138 (I): N 123.511 123.511 120.871 2.640 RESID 138 (I): HA 4.248 4.248 5.105 -0.857 RESID 138 (I): C 176.142 176.142 175.261 0.881 RESID 138 (I): CA 60.850 60.850 59.521 1.329 RESID 138 (I): CB 38.595 38.595 41.822 -3.227 RESID 138 (I): H 7.915 7.915 8.202 -0.287 RESID 139 (G): N 115.638 115.638 111.220 4.418 RESID 139 (G): C 171.947 171.947 173.277 -1.330 RESID 139 (G): CA 47.086 47.086 45.418 1.668 RESID 139 (G): H 8.490 8.490 8.474 0.016 RESID 140 (A): N 128.563 128.563 121.292 7.271 RESID 140 (A): HA 4.396 4.396 4.361 0.035 RESID 140 (A): C 177.956 177.956 177.148 0.808 RESID 140 (A): CA 52.646 52.646 54.629 -1.983 RESID 140 (A): CB 19.204 19.204 18.960 0.244 RESID 140 (A): H 8.531 8.531 8.363 0.168 RESID 141 (D): N 120.886 120.886 114.715 6.171 RESID 141 (D): HA 4.598 4.598 4.581 0.017 RESID 141 (D): C 175.411 175.411 174.295 1.116 RESID 141 (D): CA 53.916 53.916 53.636 0.280 RESID 141 (D): CB 40.692 40.692 42.463 -1.771 RESID 141 (D): H 8.507 8.507 7.674 0.833 RESID 142 (A): N 125.604 125.604 123.394 2.210 RESID 142 (A): HA 4.517 4.517 4.602 -0.085 RESID 142 (A): C 177.671 177.671 178.062 -0.391 RESID 142 (A): CA 51.993 51.993 51.436 0.557 RESID 142 (A): CB 21.535 21.535 21.436 0.099 RESID 142 (A): H 7.894 7.894 8.186 -0.292 RESID 143 (T): N 118.085 118.085 117.202 0.883 RESID 143 (T): HA 3.744 3.744 4.126 -0.382 RESID 143 (T): C 175.464 175.464 174.882 0.582 RESID 143 (T): CA 64.548 64.548 64.881 -0.333 RESID 143 (T): CB 69.305 69.305 68.800 0.505 RESID 143 (T): H 8.268 8.268 8.837 -0.569 RESID 144 (F): N 118.635 118.635 116.032 2.603 RESID 144 (F): HA 4.346 4.346 4.690 -0.344 RESID 144 (F): C 176.209 176.209 175.240 0.969 RESID 144 (F): CA 61.462 61.462 57.797 3.665 RESID 144 (F): CB 39.604 39.604 39.138 0.466 RESID 144 (F): H 8.719 8.719 7.873 0.846 RESID 145 (S): N 113.446 113.446 115.614 -2.168 RESID 145 (S): HA 4.866 4.866 4.363 0.503 RESID 145 (S): C 176.605 176.605 176.041 0.564 RESID 145 (S): CA 59.432 59.432 57.694 1.738 RESID 145 (S): CB 62.167 62.167 63.081 -0.915 RESID 145 (S): H 8.657 8.657 7.270 1.387 RESID 146 (G): N 109.277 109.277 110.033 -0.756 RESID 146 (G): C 174.293 174.293 173.084 1.209 RESID 146 (G): CA 44.940 44.940 45.289 -0.349 RESID 146 (G): H 7.467 7.467 7.566 -0.099 RESID 147 (R): N 122.863 122.863 119.180 3.683 RESID 147 (R): HA 5.441 5.441 4.874 0.567 RESID 147 (R): C 173.849 173.849 174.021 -0.172 RESID 147 (R): CA 52.227 52.227 54.844 -2.617 RESID 147 (R): CB 32.597 32.597 33.313 -0.716 RESID 147 (R): H 7.556 7.556 7.196 0.360 RESID 148 (W): N 118.465 118.465 122.683 -4.218 RESID 148 (W): HA 4.846 4.846 5.207 -0.361 RESID 148 (W): C 174.353 174.353 174.553 -0.200 RESID 148 (W): CA 55.662 55.662 56.650 -0.988 RESID 148 (W): CB 31.999 31.999 33.579 -1.580 RESID 148 (W): H 8.709 8.709 9.204 -0.495 RESID 149 (V): N 125.852 125.852 118.743 7.109 RESID 149 (V): HA 4.143 4.143 4.368 -0.225 RESID 149 (V): C 173.613 173.613 173.966 -0.353 RESID 149 (V): CA 61.740 61.740 61.053 0.688 RESID 149 (V): CB 32.383 32.383 34.969 -2.586 RESID 149 (V): H 9.700 9.700 9.064 0.636 RESID 150 (I): N 125.140 125.140 124.114 1.026 RESID 150 (I): HA 4.862 4.862 4.911 -0.049 RESID 150 (I): C 175.661 175.661 175.031 0.630 RESID 150 (I): CA 60.821 60.821 59.069 1.752 RESID 150 (I): CB 38.820 38.820 39.184 -0.364 RESID 150 (I): H 7.747 7.747 7.995 -0.248 RESID 151 (E): N 126.762 126.762 127.964 -1.202 RESID 151 (E): HA 4.880 4.880 4.787 0.093 RESID 151 (E): C 174.424 174.424 174.694 -0.270 RESID 151 (E): CA 54.796 54.796 54.145 0.651 RESID 151 (E): CB 34.251 34.251 33.964 0.287 RESID 151 (E): H 8.892 8.892 8.812 0.081 RESID 152 (K): N 126.299 126.299 123.387 2.912 RESID 152 (K): HA 3.861 3.861 3.764 0.097 RESID 152 (K): C 176.282 176.282 176.716 -0.434 RESID 152 (K): CA 57.505 57.505 56.605 0.900 RESID 152 (K): CB 33.336 33.336 32.599 0.737 RESID 152 (K): H 8.640 8.640 8.504 0.136 N HA C CA CB H RESID 8 (H): ----- 0.457 ----- -1.463 0.349 ----- RESID 9 (H): ----- -0.099 ----- 1.190 -1.716 ----- RESID 10 (H): 3.416 -0.167 1.342 -0.114 -1.360 0.523 RESID 11 (S): 2.889 -0.348 0.895 -0.046 -0.617 -0.237 RESID 12 (G): 2.593 ----- 0.341 -0.686 ----- 0.257 RESID 13 (D): 0.352 0.094 0.489 0.871 -0.407 -0.287 RESID 14 (S): 0.297 0.140 ----- -0.985 -0.227 0.200 RESID 15 (P): ----- 0.108 0.618 -0.107 0.047 ----- RESID 16 (A): 0.930 -0.008 0.554 0.509 -0.229 0.153 RESID 17 (V): -0.081 0.271 0.128 -0.880 0.057 0.398 RESID 18 (T): -4.342 -0.027 -0.191 -0.423 1.202 -0.523 RESID 19 (L): 3.275 0.172 -1.270 -0.259 1.329 0.094 RESID 20 (S): -0.643 0.064 1.293 -0.728 0.283 -0.570 RESID 21 (A): 1.386 -0.203 0.531 1.611 0.250 0.370 RESID 22 (G): -2.833 ----- -1.571 -0.289 ----- -0.620 RESID 23 (N): -0.049 0.119 0.653 -0.681 -1.258 -0.279 RESID 24 (Y): -0.920 0.118 1.149 0.875 0.222 0.930 RESID 25 (I): 2.151 -0.015 0.835 0.997 -0.805 -0.118 RESID 26 (I): 1.031 -0.265 -0.121 0.524 0.849 0.456 RESID 27 (Y): -2.831 0.663 0.364 -0.326 0.712 0.394 RESID 28 (N): 1.791 -0.167 -1.363 1.557 1.403 -0.006 RESID 29 (R): -2.222 -0.292 -2.940 2.385 0.181 -0.184 RESID 30 (V): -0.798 -0.271 1.500 1.061 -3.866 1.006 RESID 31 (L): 1.874 -0.148 2.723 1.337 1.992 0.774 RESID 32 (S): 0.662 0.565 ----- 1.092 -2.195 0.776 RESID 33 (P): ----- -0.457 -2.129 1.298 0.491 ----- RESID 34 (R): -9.250 0.393 -0.413 -2.542 0.085 -0.533 RESID 35 (G): 4.003 ----- -0.648 2.043 ----- 0.679 RESID 36 (E): -1.922 -0.281 1.434 0.761 -2.395 -0.177 RESID 37 (K): 3.790 0.320 0.406 -0.513 0.841 0.200 RESID 38 (L): 1.554 -0.722 -0.251 -0.752 -1.175 1.605 RESID 39 (A): -1.474 -0.159 2.938 0.472 -1.116 -0.160 RESID 40 (L): 3.856 -0.129 1.757 0.770 0.558 0.907 RESID 41 (T): 1.172 -0.303 -1.029 1.827 1.171 0.736 RESID 42 (Y): 0.522 0.569 ----- -3.774 -0.143 0.557 RESID 43 (P): ----- 0.128 ----- 0.454 -0.050 ----- RESID 44 (G): 6.826 ----- -1.363 1.117 ----- 1.349 RESID 45 (R): -2.826 -0.093 1.375 -0.791 1.218 -0.850 RESID 46 (Q): 0.010 -0.013 0.388 0.817 1.069 0.245 RESID 47 (R): -5.587 -0.559 -0.776 1.698 0.799 1.275 RESID 48 (T): -0.609 0.230 ----- 0.005 0.525 0.569 RESID 49 (P): ----- -0.213 -0.661 1.289 0.580 ----- RESID 50 (V): -0.685 -0.087 -1.665 1.974 -0.125 -0.599 RESID 51 (T): -6.159 0.492 1.845 -1.498 1.099 -1.167 RESID 52 (V): -12.801 0.458 2.020 -1.480 -0.219 -0.356 RESID 53 (S): -5.936 -0.313 ----- 0.884 0.173 -0.403 RESID 54 (P): ----- 0.165 1.244 0.003 0.251 ----- RESID 55 (L): 3.416 0.424 2.299 0.282 1.457 0.275 RESID 56 (D): 0.593 -0.049 0.846 -0.087 -1.440 0.882 RESID 57 (G): 0.902 ----- 0.026 0.823 ----- 0.095 RESID 58 (S): 0.894 -0.294 1.068 1.998 0.306 0.549 RESID 59 (S): 0.693 -0.059 1.059 1.351 0.330 0.211 RESID 60 (E): -2.099 0.125 -0.550 1.398 -1.576 1.168 RESID 61 (Q): 3.268 0.152 -2.296 -0.807 -2.083 -0.012 RESID 62 (A): 0.443 0.499 1.272 -0.112 -0.335 0.277 RESID 63 (W): 5.084 -0.318 -0.897 -0.371 -1.768 0.518 RESID 64 (I): 3.251 -0.300 2.811 0.448 -0.927 0.865 RESID 65 (L): 3.363 -0.088 2.549 0.518 -3.733 0.177 RESID 66 (R): -4.324 -0.156 0.620 0.371 -1.702 0.106 RESID 67 (S): 1.949 -0.019 0.951 -0.262 -0.525 -0.071 RESID 68 (Y): 3.403 -0.190 -0.074 0.980 -2.043 -0.129 RESID 69 (D): -3.062 -0.263 0.446 -0.819 -0.666 -0.579 RESID 70 (S): 2.643 0.109 0.866 -0.155 -0.407 -0.065 RESID 71 (N): 0.295 -0.030 0.268 0.320 0.144 -0.304 RESID 72 (S): -1.259 -0.174 0.573 0.256 -0.500 -0.166 RESID 73 (N): -1.517 0.053 -0.481 -0.057 -0.139 0.079 RESID 74 (T): -5.022 0.357 2.855 -1.822 2.107 -0.150 RESID 75 (W): 0.901 -0.177 -0.459 1.433 0.090 0.156 RESID 76 (T): -3.630 0.069 0.274 -1.197 1.494 -0.004 RESID 77 (I): -1.588 -0.156 1.161 2.252 1.146 0.821 RESID 78 (S): 0.574 0.367 ----- -0.001 -0.433 0.549 RESID 79 (P): ----- -0.263 0.146 0.675 -1.465 ----- RESID 80 (V): 2.427 -0.268 1.318 1.459 0.835 -0.510 RESID 81 (G): -2.429 ----- 0.948 0.405 ----- 0.707 RESID 82 (S): -3.658 -0.261 ----- 0.026 -1.202 -0.201 RESID 83 (P): ----- -0.170 -0.472 0.621 0.858 ----- RESID 84 (N): 3.133 0.416 1.066 -0.581 0.515 -0.131 RESID 85 (S): 0.473 -0.232 0.396 1.431 -1.850 0.210 RESID 86 (Q): 1.371 0.162 ----- 0.223 0.093 0.379 RESID 87 (I): 0.840 -0.599 0.496 4.538 -1.060 0.665 RESID 88 (G): 3.786 ----- -0.263 -1.527 ----- 0.606 RESID 89 (W): 0.481 -0.756 0.744 -0.223 -2.561 -0.178 RESID 90 (G): 5.275 ----- 0.781 0.356 ----- 0.736 RESID 91 (A): 1.741 0.081 -0.445 0.048 -0.398 0.193 RESID 92 (G): -3.747 ----- -0.277 0.512 ----- 0.157 RESID 93 (N): -2.985 -0.363 -1.217 0.535 -0.712 0.403 RESID 94 (V): -0.279 0.371 ----- -1.414 0.020 -0.483 RESID 95 (P): ----- -0.054 -0.139 -0.962 -0.771 ----- RESID 96 (V): -4.301 -0.044 -1.534 -0.872 1.860 -0.666 RESID 97 (V): -1.269 0.015 -1.040 -0.029 -0.801 0.524 RESID 98 (L): 4.565 0.091 ----- 1.139 0.816 0.112 RESID 99 (P): ----- 0.057 ----- 0.416 -0.497 ----- RESID 100 (P): ----- -0.558 1.790 0.591 -0.129 ----- RESID 101 (N): -5.450 -0.106 -1.898 -0.261 -1.988 -1.849 RESID 102 (N): -1.814 -0.943 -0.735 1.175 -2.661 0.466 RESID 103 (Y): -2.674 0.178 0.620 -2.530 -0.924 0.157 RESID 104 (V): 1.212 0.054 0.632 -1.500 -0.129 -0.444 RESID 105 (W): -0.267 -0.211 -0.637 -0.431 -0.063 0.052 RESID 106 (T): 0.914 0.041 0.360 -1.971 0.235 0.418 RESID 107 (L): -1.757 -0.426 ----- 0.516 -1.620 -1.307 RESID 108 (T): -1.128 -0.164 0.266 0.982 -1.001 -0.525 RESID 109 (L): 0.688 -0.331 -1.175 0.165 -2.294 0.291 RESID 110 (T): 4.243 0.255 ----- -0.269 2.004 -0.922 RESID 111 (S): ----- -0.004 -0.161 0.764 -0.342 ----- RESID 112 (G): -0.517 ----- 0.649 -1.083 ----- 0.760 RESID 113 (G): -2.021 ----- 4.030 -3.259 ----- 0.014 RESID 114 (Y): 3.959 -0.568 1.512 4.435 -4.691 0.720 RESID 115 (N): 6.179 -0.123 1.077 -0.857 -2.300 0.456 RESID 116 (I): 8.187 -0.461 0.102 2.005 -1.954 0.768 RESID 117 (Q): -3.467 0.902 1.824 -0.494 3.888 0.094 RESID 118 (D): -3.226 0.884 1.437 -1.301 -0.692 0.791 RESID 119 (G): 3.379 ----- -0.777 2.029 ----- 0.713 RESID 120 (K): -6.533 -0.182 -0.615 1.148 -0.451 -1.481 RESID 121 (R): 2.733 -0.498 -1.988 1.114 -0.127 -0.779 RESID 122 (T): 3.955 0.334 0.719 -1.547 1.585 2.625 RESID 123 (V): 3.669 0.189 1.081 0.250 2.219 -0.038 RESID 124 (S): -0.883 0.597 1.903 1.618 1.869 0.522 RESID 125 (W): 0.365 0.584 0.700 -0.753 0.851 0.810 RESID 126 (S): 5.598 0.043 -1.216 1.532 -0.054 0.601 RESID 127 (L): -3.727 0.470 0.111 -0.854 -2.004 -1.753 RESID 128 (N): 3.377 -0.251 0.115 1.186 -1.173 -0.778 RESID 129 (N): 3.498 0.018 1.255 0.893 0.141 2.155 RESID 130 (A): 6.636 -0.464 -3.884 -0.747 -1.445 2.008 RESID 131 (T): -4.869 0.267 -1.672 -3.199 2.039 -0.340 RESID 132 (A): -2.765 -0.225 0.710 1.043 -0.342 0.373 RESID 133 (G): 1.613 ----- -0.892 0.340 ----- 0.372 RESID 134 (E): 2.075 -0.332 0.111 1.113 0.438 -0.015 RESID 135 (E): -1.482 0.017 -0.741 -0.205 -1.083 -0.313 RESID 136 (V): -2.183 -0.122 -1.571 -0.208 -0.308 -0.397 RESID 137 (S): 0.946 -0.148 0.702 1.810 -0.729 -0.095 RESID 138 (I): 2.640 -0.857 0.881 1.329 -3.227 -0.287 RESID 139 (G): 4.418 ----- -1.330 1.668 ----- 0.016 RESID 140 (A): 7.271 0.035 0.808 -1.983 0.244 0.168 RESID 141 (D): 6.171 0.017 1.116 0.280 -1.771 0.833 RESID 142 (A): 2.210 -0.085 -0.391 0.557 0.099 -0.292 RESID 143 (T): 0.883 -0.382 0.582 -0.333 0.505 -0.569 RESID 144 (F): 2.603 -0.344 0.969 3.665 0.466 0.846 RESID 145 (S): -2.168 0.503 0.564 1.738 -0.915 1.387 RESID 146 (G): -0.756 ----- 1.209 -0.349 ----- -0.099 RESID 147 (R): 3.683 0.567 -0.172 -2.617 -0.716 0.360 RESID 148 (W): -4.218 -0.361 -0.200 -0.988 -1.580 -0.495 RESID 149 (V): 7.109 -0.225 -0.353 0.688 -2.586 0.636 RESID 150 (I): 1.026 -0.049 0.630 1.752 -0.364 -0.248 RESID 151 (E): -1.202 0.093 -0.270 0.651 0.287 0.081 RESID 152 (K): 2.912 0.097 -0.434 0.900 0.737 0.136 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 132 Average Difference: -0.364 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 162 Average Difference: 0.014 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 129 Average Difference: -0.260 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 146 Average Difference: -0.218 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 130 Average Difference: 0.306 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 132 Average Difference: -0.165 +/- 0.682 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 44.520 -1.226 RESID 8 (H): HA 4.622 4.622 4.507 0.115 RESID 8 (H): CA 55.661 55.661 54.969 0.692 RESID 8 (H): CB 29.880 29.880 31.500 -1.620 RESID 9 (H): HA 4.646 4.646 4.644 0.002 RESID 9 (H): CA 55.684 55.684 55.232 0.452 RESID 9 (H): CB 29.831 29.831 30.156 -0.325 RESID 10 (H): N 120.811 120.811 117.926 2.885 RESID 10 (H): HA 4.680 4.680 4.109 0.571 RESID 10 (H): C 174.875 174.875 174.895 -0.020 RESID 10 (H): CA 55.746 55.746 56.688 -0.942 RESID 10 (H): CB 29.889 29.889 26.502 3.387 RESID 10 (H): H 8.583 8.583 7.424 1.159 RESID 11 (S): N 118.009 118.009 109.922 8.087 RESID 11 (S): HA 4.424 4.424 2.989 1.435 RESID 11 (S): C 174.962 174.962 173.979 0.983 RESID 11 (S): CA 58.660 58.660 58.697 -0.037 RESID 11 (S): CB 63.822 63.822 62.237 1.585 RESID 11 (S): H 8.438 8.438 7.023 1.415 RESID 12 (G): N 111.011 111.011 107.652 3.359 RESID 12 (G): C 173.907 173.907 171.687 2.220 RESID 12 (G): CA 45.421 45.421 45.306 0.115 RESID 12 (G): H 8.433 8.433 7.527 0.906 RESID 13 (D): N 120.291 120.291 118.469 1.822 RESID 13 (D): HA 4.662 4.662 4.716 -0.054 RESID 13 (D): C 176.115 176.115 174.558 1.557 RESID 13 (D): CA 54.303 54.303 53.623 0.680 RESID 13 (D): CB 41.465 41.465 42.800 -1.335 RESID 13 (D): H 8.153 8.153 8.036 0.117 RESID 14 (S): N 116.987 116.987 117.833 -0.846 RESID 14 (S): HA 4.754 4.754 5.059 -0.305 RESID 14 (S): CA 56.469 56.469 57.005 -0.536 RESID 14 (S): CB 63.553 63.553 63.978 -0.425 RESID 14 (S): H 8.210 8.210 8.359 -0.149 RESID 15 (P): HA 4.442 4.442 4.412 0.030 RESID 15 (P): C 176.424 176.424 175.804 0.620 RESID 15 (P): CA 63.233 63.233 63.499 -0.266 RESID 15 (P): CB 32.148 32.148 31.934 0.214 RESID 16 (A): N 124.219 124.219 124.982 -0.763 RESID 16 (A): HA 4.350 4.350 4.626 -0.276 RESID 16 (A): C 177.552 177.552 176.382 1.170 RESID 16 (A): CA 52.433 52.433 52.081 0.352 RESID 16 (A): CB 19.319 19.319 19.428 -0.109 RESID 16 (A): H 8.284 8.284 8.477 -0.193 RESID 17 (V): N 119.504 119.504 117.616 1.888 RESID 17 (V): HA 4.249 4.249 4.380 -0.132 RESID 17 (V): C 176.322 176.322 176.003 0.319 RESID 17 (V): CA 62.278 62.278 61.943 0.335 RESID 17 (V): CB 32.957 32.957 34.018 -1.061 RESID 17 (V): H 8.046 8.046 7.795 0.251 RESID 18 (T): N 118.186 118.186 118.868 -0.682 RESID 18 (T): HA 4.473 4.473 4.564 -0.091 RESID 18 (T): C 174.248 174.248 174.744 -0.496 RESID 18 (T): CA 61.565 61.565 61.540 0.025 RESID 18 (T): CB 70.165 70.165 69.075 1.090 RESID 18 (T): H 8.276 8.276 8.459 -0.183 RESID 19 (L): N 125.265 125.265 119.698 5.567 RESID 19 (L): HA 4.293 4.293 3.943 0.350 RESID 19 (L): C 175.689 175.689 175.220 0.469 RESID 19 (L): CA 55.427 55.427 55.253 0.174 RESID 19 (L): CB 43.279 43.279 41.061 2.218 RESID 19 (L): H 8.091 8.091 8.268 -0.177 RESID 20 (S): N 114.622 114.622 114.359 0.263 RESID 20 (S): HA 4.947 4.947 4.913 0.034 RESID 20 (S): C 174.220 174.220 172.819 1.401 RESID 20 (S): CA 56.583 56.583 57.571 -0.988 RESID 20 (S): CB 65.653 65.653 64.972 0.681 RESID 20 (S): H 7.316 7.316 7.929 -0.613 RESID 21 (A): N 125.517 125.517 123.687 1.830 RESID 21 (A): HA 4.668 4.668 4.939 -0.271 RESID 21 (A): C 177.960 177.960 177.243 0.717 RESID 21 (A): CA 54.010 54.010 52.450 1.560 RESID 21 (A): CB 19.225 19.225 19.434 -0.209 RESID 21 (A): H 8.993 8.993 8.485 0.508 RESID 22 (G): N 109.543 109.543 112.542 -2.999 RESID 22 (G): C 170.422 170.422 172.049 -1.627 RESID 22 (G): CA 45.381 45.381 45.078 0.303 RESID 22 (G): H 8.411 8.411 8.953 -0.542 RESID 23 (N): N 119.649 119.649 119.968 -0.319 RESID 23 (N): HA 5.887 5.887 5.767 0.120 RESID 23 (N): C 175.207 175.207 174.601 0.606 RESID 23 (N): CA 51.821 51.821 52.627 -0.806 RESID 23 (N): CB 38.755 38.755 39.818 -1.063 RESID 23 (N): H 8.092 8.092 8.375 -0.283 RESID 24 (Y): N 120.889 120.889 121.811 -0.922 RESID 24 (Y): HA 5.255 5.255 5.141 0.114 RESID 24 (Y): C 175.667 175.667 174.473 1.194 RESID 24 (Y): CA 58.113 58.113 57.243 0.870 RESID 24 (Y): CB 43.826 43.826 43.650 0.176 RESID 24 (Y): H 9.914 9.914 9.020 0.894 RESID 25 (I): N 115.978 115.978 113.582 2.396 RESID 25 (I): HA 5.086 5.086 5.089 -0.003 RESID 25 (I): C 175.200 175.200 174.305 0.895 RESID 25 (I): CA 60.545 60.545 59.549 0.996 RESID 25 (I): CB 41.122 41.122 41.989 -0.867 RESID 25 (I): H 9.216 9.216 9.313 -0.097 RESID 26 (I): N 123.957 123.957 122.669 1.288 RESID 26 (I): HA 4.976 4.976 5.253 -0.277 RESID 26 (I): C 174.810 174.810 174.845 -0.035 RESID 26 (I): CA 60.609 60.609 60.246 0.363 RESID 26 (I): CB 41.122 41.122 40.217 0.905 RESID 26 (I): H 9.559 9.559 9.087 0.472 RESID 27 (Y): N 121.371 121.371 124.132 -2.761 RESID 27 (Y): HA 6.190 6.190 5.574 0.616 RESID 27 (Y): C 173.963 173.963 173.531 0.432 RESID 27 (Y): CA 54.669 54.669 54.830 -0.161 RESID 27 (Y): CB 41.698 41.698 40.934 0.764 RESID 27 (Y): H 9.378 9.378 9.128 0.250 RESID 28 (N): N 121.991 121.991 119.835 2.156 RESID 28 (N): HA 3.768 3.768 4.042 -0.274 RESID 28 (N): C 174.352 174.352 176.083 -1.731 RESID 28 (N): CA 55.120 55.120 53.255 1.865 RESID 28 (N): CB 41.446 41.446 39.806 1.640 RESID 28 (N): H 8.466 8.466 8.348 0.118 RESID 29 (R): N 121.103 121.103 121.695 -0.592 RESID 29 (R): HA 3.861 3.861 4.075 -0.214 RESID 29 (R): C 173.635 173.635 177.224 -3.589 RESID 29 (R): CA 59.293 59.293 56.674 2.619 RESID 29 (R): CB 30.399 30.399 30.191 0.208 RESID 29 (R): H 7.756 7.756 7.932 -0.176 RESID 30 (V): N 118.412 118.412 121.051 -2.639 RESID 30 (V): HA 3.944 3.944 4.056 -0.112 RESID 30 (V): C 176.199 176.199 175.030 1.169 RESID 30 (V): CA 62.577 62.577 61.669 0.908 RESID 30 (V): CB 30.222 30.222 32.096 -1.874 RESID 30 (V): H 8.976 8.976 7.940 1.036 RESID 31 (L): N 125.418 125.418 128.126 -2.708 RESID 31 (L): HA 4.485 4.485 4.280 0.205 RESID 31 (L): C 179.123 179.123 177.175 1.948 RESID 31 (L): CA 54.025 54.025 55.200 -1.175 RESID 31 (L): CB 45.581 45.581 42.683 2.898 RESID 31 (L): H 8.856 8.856 8.315 0.541 RESID 32 (S): N 116.890 116.890 117.194 -0.304 RESID 32 (S): HA 5.365 5.365 4.992 0.373 RESID 32 (S): CA 57.269 57.269 56.433 0.836 RESID 32 (S): CB 62.213 62.213 63.306 -1.093 RESID 32 (S): H 9.307 9.307 8.101 1.206 RESID 33 (P): HA 3.880 3.880 4.270 -0.390 RESID 33 (P): C 175.137 175.137 177.788 -2.651 RESID 33 (P): CA 65.285 65.285 64.748 0.537 RESID 33 (P): CB 32.031 32.031 31.316 0.715 RESID 34 (R): N 110.279 110.279 118.497 -8.218 RESID 34 (R): HA 4.492 4.492 4.181 0.311 RESID 34 (R): C 176.844 176.844 177.152 -0.308 RESID 34 (R): CA 54.436 54.436 56.681 -2.245 RESID 34 (R): CB 30.584 30.584 30.490 0.094 RESID 34 (R): H 7.257 7.257 8.041 -0.784 RESID 35 (G): N 110.288 110.288 108.167 2.121 RESID 35 (G): C 173.336 173.336 173.492 -0.156 RESID 35 (G): CA 47.030 47.030 45.061 1.969 RESID 35 (G): H 8.589 8.589 8.119 0.470 RESID 36 (E): N 116.838 116.838 119.440 -2.602 RESID 36 (E): HA 4.348 4.348 4.695 -0.347 RESID 36 (E): C 176.915 176.915 175.054 1.861 RESID 36 (E): CA 54.907 54.907 53.915 0.992 RESID 36 (E): CB 30.415 30.415 32.960 -2.545 RESID 36 (E): H 7.769 7.769 7.859 -0.090 RESID 37 (K): N 123.775 123.775 121.434 2.341 RESID 37 (K): HA 4.423 4.423 4.180 0.243 RESID 37 (K): C 176.067 176.067 175.740 0.327 RESID 37 (K): CA 56.901 56.901 57.278 -0.377 RESID 37 (K): CB 33.674 33.674 32.440 1.234 RESID 37 (K): H 8.667 8.667 8.693 -0.026 RESID 38 (L): N 126.658 126.658 126.721 -0.063 RESID 38 (L): HA 4.227 4.227 4.890 -0.663 RESID 38 (L): C 174.332 174.332 175.229 -0.897 RESID 38 (L): CA 53.343 53.343 53.593 -0.250 RESID 38 (L): CB 41.651 41.651 42.799 -1.148 RESID 38 (L): H 10.455 10.455 8.934 1.521 RESID 39 (A): N 127.018 127.018 126.931 0.087 RESID 39 (A): HA 5.229 5.229 5.307 -0.078 RESID 39 (A): C 178.694 178.694 175.991 2.703 RESID 39 (A): CA 50.225 50.225 49.920 0.305 RESID 39 (A): CB 21.349 21.349 21.102 0.247 RESID 39 (A): H 8.773 8.773 8.451 0.322 RESID 40 (L): N 126.771 126.771 123.333 3.438 RESID 40 (L): HA 4.354 4.354 4.533 -0.179 RESID 40 (L): C 178.309 178.309 176.553 1.756 RESID 40 (L): CA 56.845 56.845 56.064 0.781 RESID 40 (L): CB 43.323 43.323 42.880 0.443 RESID 40 (L): H 9.665 9.665 8.772 0.893 RESID 41 (T): N 126.578 126.578 124.724 1.854 RESID 41 (T): HA 4.916 4.916 5.220 -0.304 RESID 41 (T): C 172.547 172.547 173.364 -0.817 RESID 41 (T): CA 63.253 63.253 61.380 1.873 RESID 41 (T): CB 71.832 71.832 70.777 1.055 RESID 41 (T): H 9.802 9.802 9.082 0.720 RESID 42 (Y): N 130.506 130.506 129.211 1.295 RESID 42 (Y): HA 5.102 5.102 4.719 0.383 RESID 42 (Y): CA 53.986 53.986 57.695 -3.709 RESID 42 (Y): CB 39.155 39.155 38.703 0.452 RESID 42 (Y): H 9.428 9.428 8.689 0.739 RESID 43 (P): HA 4.490 4.490 4.357 0.133 RESID 43 (P): CA 63.573 63.573 63.320 0.253 RESID 43 (P): CB 32.644 32.644 32.473 0.171 RESID 44 (G): N 113.736 113.736 107.408 6.328 RESID 44 (G): C 171.790 171.790 173.484 -1.694 RESID 44 (G): CA 45.716 45.716 44.823 0.893 RESID 44 (G): H 8.337 8.337 7.356 0.981 RESID 45 (R): N 113.899 113.899 118.688 -4.789 RESID 45 (R): HA 4.576 4.576 4.531 0.045 RESID 45 (R): C 175.151 175.151 174.171 0.980 RESID 45 (R): CA 54.165 54.165 54.759 -0.594 RESID 45 (R): CB 33.219 33.219 32.346 0.873 RESID 45 (R): H 6.463 6.463 7.468 -1.005 RESID 46 (Q): N 119.000 119.000 119.840 -0.840 RESID 46 (Q): HA 4.449 4.449 4.465 -0.016 RESID 46 (Q): C 177.282 177.282 176.478 0.804 RESID 46 (Q): CA 56.613 56.613 55.415 1.198 RESID 46 (Q): CB 30.496 30.496 29.538 0.958 RESID 46 (Q): H 8.683 8.683 8.477 0.206 RESID 47 (R): N 113.526 113.526 117.297 -3.771 RESID 47 (R): HA 3.530 3.530 4.029 -0.499 RESID 47 (R): C 174.130 174.130 174.971 -0.841 RESID 47 (R): CA 58.816 58.816 57.175 1.641 RESID 47 (R): CB 29.070 29.070 27.097 1.973 RESID 47 (R): H 9.677 9.677 8.791 0.886 RESID 48 (T): N 114.672 114.672 115.064 -0.392 RESID 48 (T): HA 4.938 4.938 4.671 0.267 RESID 48 (T): CA 59.987 59.987 59.922 0.065 RESID 48 (T): CB 71.947 71.947 71.225 0.722 RESID 48 (T): H 8.104 8.104 7.479 0.625 RESID 49 (P): HA 4.368 4.368 4.659 -0.291 RESID 49 (P): C 175.651 175.651 176.482 -0.831 RESID 49 (P): CA 64.181 64.181 62.923 1.258 RESID 49 (P): CB 32.697 32.697 32.126 0.571 RESID 50 (V): N 122.562 122.562 121.425 1.137 RESID 50 (V): HA 3.947 3.947 4.227 -0.280 RESID 50 (V): C 174.493 174.493 176.012 -1.519 RESID 50 (V): CA 63.811 63.811 61.672 2.139 RESID 50 (V): CB 32.168 32.168 33.458 -1.290 RESID 50 (V): H 8.123 8.123 8.532 -0.409 RESID 51 (T): N 113.549 113.549 119.505 -5.956 RESID 51 (T): HA 5.372 5.372 4.923 0.449 RESID 51 (T): C 174.841 174.841 172.803 2.038 RESID 51 (T): CA 59.196 59.196 60.911 -1.715 RESID 51 (T): CB 72.703 72.703 71.852 0.851 RESID 51 (T): H 7.057 7.057 8.252 -1.195 RESID 52 (V): N 107.374 107.374 120.985 -13.611 RESID 52 (V): HA 5.514 5.514 5.013 0.500 RESID 52 (V): C 175.697 175.697 173.872 1.825 RESID 52 (V): CA 58.472 58.472 60.108 -1.636 RESID 52 (V): CB 34.774 34.774 34.900 -0.126 RESID 52 (V): H 8.062 8.062 8.523 -0.461 RESID 53 (S): N 114.662 114.662 122.400 -7.738 RESID 53 (S): HA 4.690 4.690 4.990 -0.300 RESID 53 (S): CA 56.828 56.828 55.942 0.886 RESID 53 (S): CB 64.789 64.789 65.686 -0.897 RESID 53 (S): H 8.681 8.681 9.093 -0.412 RESID 54 (P): HA 4.776 4.776 4.699 0.077 RESID 54 (P): C 177.724 177.724 175.969 1.755 RESID 54 (P): CA 63.425 63.425 63.275 0.150 RESID 54 (P): CB 32.097 32.097 32.341 -0.244 RESID 55 (L): N 128.655 128.655 120.663 7.992 RESID 55 (L): HA 4.527 4.527 4.653 -0.126 RESID 55 (L): C 178.696 178.696 175.708 2.988 RESID 55 (L): CA 56.246 56.246 53.976 2.270 RESID 55 (L): CB 43.606 43.606 45.204 -1.598 RESID 55 (L): H 8.675 8.675 8.021 0.654 RESID 56 (D): N 126.651 126.651 123.527 3.124 RESID 56 (D): HA 4.709 4.709 4.654 0.055 RESID 56 (D): C 177.729 177.729 176.318 1.411 RESID 56 (D): CA 53.623 53.623 54.760 -1.137 RESID 56 (D): CB 41.632 41.632 42.186 -0.554 RESID 56 (D): H 9.683 9.683 8.700 0.983 RESID 57 (G): N 109.299 109.299 108.029 1.270 RESID 57 (G): C 174.558 174.558 174.450 0.108 RESID 57 (G): CA 45.955 45.955 44.709 1.246 RESID 57 (G): H 8.157 8.157 8.114 0.043 RESID 58 (S): N 116.740 116.740 116.833 -0.093 RESID 58 (S): HA 4.288 4.288 4.646 -0.358 RESID 58 (S): C 177.252 177.252 175.883 1.369 RESID 58 (S): CA 58.737 58.737 57.072 1.665 RESID 58 (S): CB 64.576 64.576 64.088 0.488 RESID 58 (S): H 8.328 8.328 7.907 0.421 RESID 59 (S): N 119.768 119.768 122.670 -2.902 RESID 59 (S): HA 4.046 4.046 4.175 -0.129 RESID 59 (S): C 176.671 176.671 176.093 0.578 RESID 59 (S): CA 61.691 61.691 60.189 1.502 RESID 59 (S): CB 63.154 63.154 62.991 0.163 RESID 59 (S): H 9.020 9.020 8.917 0.103 RESID 60 (E): N 119.133 119.133 122.001 -2.868 RESID 60 (E): HA 4.186 4.186 4.001 0.185 RESID 60 (E): C 177.435 177.435 177.300 0.135 RESID 60 (E): CA 60.033 60.033 58.743 1.290 RESID 60 (E): CB 28.226 28.226 29.427 -1.201 RESID 60 (E): H 8.832 8.832 7.595 1.237 RESID 61 (Q): N 118.818 118.818 115.636 3.182 RESID 61 (Q): HA 5.177 5.177 5.004 0.173 RESID 61 (Q): C 173.254 173.254 175.286 -2.032 RESID 61 (Q): CA 54.373 54.373 54.930 -0.557 RESID 61 (Q): CB 27.922 27.922 29.642 -1.720 RESID 61 (Q): H 7.648 7.648 7.601 0.047 RESID 62 (A): N 122.562 122.562 121.961 0.601 RESID 62 (A): HA 5.064 5.064 4.559 0.505 RESID 62 (A): C 176.637 176.637 175.383 1.254 RESID 62 (A): CA 51.179 51.179 51.087 0.092 RESID 62 (A): CB 20.595 20.595 21.176 -0.581 RESID 62 (A): H 7.315 7.315 7.024 0.291 RESID 63 (W): N 124.787 124.787 119.308 5.479 RESID 63 (W): HA 4.964 4.964 5.190 -0.226 RESID 63 (W): C 174.351 174.351 175.121 -0.770 RESID 63 (W): CA 55.902 55.902 56.322 -0.420 RESID 63 (W): CB 32.117 32.117 33.781 -1.664 RESID 63 (W): H 9.544 9.544 9.002 0.542 RESID 64 (I): N 122.482 122.482 119.477 3.005 RESID 64 (I): HA 4.694 4.694 4.975 -0.281 RESID 64 (I): C 177.078 177.078 174.381 2.697 RESID 64 (I): CA 61.031 61.031 60.576 0.455 RESID 64 (I): CB 40.369 40.369 41.022 -0.653 RESID 64 (I): H 10.235 10.235 9.425 0.810 RESID 65 (L): N 132.183 132.183 128.435 3.748 RESID 65 (L): HA 5.465 5.465 5.515 -0.050 RESID 65 (L): C 177.048 177.048 174.483 2.565 RESID 65 (L): CA 54.349 54.349 53.757 0.592 RESID 65 (L): CB 42.344 42.344 46.176 -3.832 RESID 65 (L): H 9.432 9.432 9.224 0.208 RESID 66 (R): N 120.807 120.807 125.587 -4.780 RESID 66 (R): HA 4.888 4.888 4.940 -0.052 RESID 66 (R): C 175.275 175.275 174.436 0.839 RESID 66 (R): CA 55.055 55.055 54.488 0.567 RESID 66 (R): CB 32.991 32.991 34.490 -1.499 RESID 66 (R): H 8.491 8.491 8.573 -0.082 RESID 67 (S): N 119.709 119.709 116.461 3.248 RESID 67 (S): HA 3.186 3.186 3.434 -0.248 RESID 67 (S): C 174.508 174.508 173.380 1.128 RESID 67 (S): CA 58.521 58.521 59.093 -0.572 RESID 67 (S): CB 62.590 62.590 63.475 -0.885 RESID 67 (S): H 8.557 8.557 8.696 -0.139 RESID 68 (Y): N 131.011 131.011 127.125 3.886 RESID 68 (Y): HA 4.448 4.448 4.539 -0.091 RESID 68 (Y): C 174.687 174.687 174.845 -0.158 RESID 68 (Y): CA 59.765 59.765 59.515 0.250 RESID 68 (Y): CB 38.988 38.988 41.252 -2.264 RESID 68 (Y): H 8.531 8.531 8.476 0.055 RESID 69 (D): N 117.066 117.066 120.306 -3.240 RESID 69 (D): HA 4.625 4.625 4.841 -0.216 RESID 69 (D): C 176.455 176.455 176.122 0.333 RESID 69 (D): CA 53.091 53.091 53.794 -0.703 RESID 69 (D): CB 42.147 42.147 42.663 -0.516 RESID 69 (D): H 7.122 7.122 7.613 -0.491 RESID 70 (S): N 122.869 122.869 119.441 3.428 RESID 70 (S): HA 4.270 4.270 4.132 0.138 RESID 70 (S): C 177.010 177.010 176.064 0.946 RESID 70 (S): CA 60.837 60.837 61.487 -0.650 RESID 70 (S): CB 62.722 62.722 63.276 -0.554 RESID 70 (S): H 8.757 8.757 8.723 0.034 RESID 71 (N): N 119.873 119.873 119.768 0.105 RESID 71 (N): HA 4.571 4.571 4.602 -0.031 RESID 71 (N): C 176.226 176.226 176.012 0.214 RESID 71 (N): CA 55.714 55.714 55.327 0.387 RESID 71 (N): CB 38.641 38.641 38.406 0.235 RESID 71 (N): H 8.342 8.342 8.650 -0.308 RESID 72 (S): N 112.202 112.202 112.976 -0.774 RESID 72 (S): HA 4.567 4.567 4.737 -0.170 RESID 72 (S): C 173.789 173.789 173.128 0.661 RESID 72 (S): CA 57.816 57.816 57.708 0.108 RESID 72 (S): CB 63.935 63.935 64.118 -0.183 RESID 72 (S): H 7.560 7.560 7.782 -0.222 RESID 73 (N): N 117.437 117.437 118.180 -0.743 RESID 73 (N): HA 4.534 4.534 4.365 0.169 RESID 73 (N): C 173.647 173.647 174.018 -0.371 RESID 73 (N): CA 54.523 54.523 54.717 -0.194 RESID 73 (N): CB 37.213 37.213 37.069 0.144 RESID 73 (N): H 7.940 7.940 7.824 0.116 RESID 74 (T): N 104.227 104.227 108.394 -4.167 RESID 74 (T): HA 5.477 5.477 4.971 0.506 RESID 74 (T): C 176.824 176.824 173.753 3.071 RESID 74 (T): CA 59.768 59.768 61.242 -1.474 RESID 74 (T): CB 71.985 71.985 70.355 1.630 RESID 74 (T): H 7.737 7.737 7.811 -0.074 RESID 75 (W): N 124.636 124.636 123.057 1.579 RESID 75 (W): HA 5.207 5.207 5.380 -0.173 RESID 75 (W): C 175.876 175.876 176.220 -0.344 RESID 75 (W): CA 57.606 57.606 56.302 1.304 RESID 75 (W): CB 33.516 33.516 33.549 -0.033 RESID 75 (W): H 9.442 9.442 9.075 0.367 RESID 76 (T): N 110.544 110.544 114.862 -4.318 RESID 76 (T): HA 5.129 5.129 4.982 0.147 RESID 76 (T): C 174.506 174.506 174.532 -0.026 RESID 76 (T): CA 60.561 60.561 61.486 -0.925 RESID 76 (T): CB 71.688 71.688 69.959 1.729 RESID 76 (T): H 9.415 9.415 9.381 0.034 RESID 77 (I): N 121.567 121.567 124.530 -2.963 RESID 77 (I): HA 5.139 5.139 5.138 0.001 RESID 77 (I): C 176.148 176.148 175.090 1.058 RESID 77 (I): CA 61.708 61.708 59.782 1.926 RESID 77 (I): CB 40.987 40.987 39.514 1.472 RESID 77 (I): H 9.255 9.255 8.483 0.772 RESID 78 (S): N 122.269 122.269 121.875 0.394 RESID 78 (S): HA 5.601 5.601 5.191 0.410 RESID 78 (S): CA 55.835 55.835 55.700 0.135 RESID 78 (S): CB 65.858 65.858 66.239 -0.381 RESID 78 (S): H 9.226 9.226 8.788 0.438 RESID 79 (P): HA 3.864 3.864 4.156 -0.292 RESID 79 (P): C 178.175 178.175 177.120 1.055 RESID 79 (P): CA 62.884 62.884 62.519 0.365 RESID 79 (P): CB 30.272 30.272 31.733 -1.461 RESID 80 (V): N 121.906 121.906 124.046 -2.140 RESID 80 (V): HA 3.581 3.581 3.793 -0.212 RESID 80 (V): C 177.751 177.751 176.689 1.062 RESID 80 (V): CA 66.067 66.067 64.290 1.777 RESID 80 (V): CB 31.485 31.485 32.001 -0.516 RESID 80 (V): H 7.328 7.328 7.784 -0.456 RESID 81 (G): N 104.643 104.643 105.770 -1.127 RESID 81 (G): C 174.979 174.979 174.394 0.585 RESID 81 (G): CA 45.088 45.088 45.355 -0.267 RESID 81 (G): H 8.949 8.949 8.302 0.647 RESID 82 (S): N 111.865 111.865 116.187 -4.322 RESID 82 (S): HA 4.646 4.646 4.824 -0.178 RESID 82 (S): CA 55.441 55.441 55.029 0.412 RESID 82 (S): CB 62.277 62.277 63.892 -1.615 RESID 82 (S): H 6.968 6.968 7.261 -0.293 RESID 83 (P): HA 4.347 4.347 4.420 -0.073 RESID 83 (P): C 176.660 176.660 176.607 0.053 RESID 83 (P): CA 65.203 65.203 64.548 0.655 RESID 83 (P): CB 32.819 32.819 31.897 0.922 RESID 84 (N): N 116.542 116.542 114.618 1.924 RESID 84 (N): HA 5.001 5.001 4.601 0.400 RESID 84 (N): C 175.825 175.825 175.200 0.625 RESID 84 (N): CA 52.891 52.891 53.621 -0.730 RESID 84 (N): CB 38.744 38.744 37.748 0.996 RESID 84 (N): H 8.502 8.502 8.521 -0.019 RESID 85 (S): N 114.633 114.633 113.327 1.306 RESID 85 (S): HA 4.624 4.624 4.821 -0.197 RESID 85 (S): C 172.963 172.963 172.233 0.730 RESID 85 (S): CA 59.210 59.210 57.758 1.452 RESID 85 (S): CB 64.697 64.697 66.389 -1.692 RESID 85 (S): H 7.980 7.980 7.770 0.210 RESID 86 (Q): N 119.016 119.016 118.041 0.975 RESID 86 (Q): HA 5.446 5.446 5.244 0.202 RESID 86 (Q): CA 54.452 54.452 54.325 0.127 RESID 86 (Q): CB 34.398 34.398 34.082 0.316 RESID 86 (Q): H 9.399 9.399 9.112 0.287 RESID 87 (I): N 119.691 119.691 119.561 0.130 RESID 87 (I): HA 4.575 4.575 5.112 -0.537 RESID 87 (I): C 176.505 176.505 175.983 0.522 RESID 87 (I): CA 63.494 63.494 58.988 4.506 RESID 87 (I): CB 38.197 38.197 38.468 -0.271 RESID 87 (I): H 8.970 8.970 8.449 0.521 RESID 88 (G): N 118.378 118.378 114.943 3.435 RESID 88 (G): C 171.397 171.397 171.680 -0.283 RESID 88 (G): CA 43.604 43.604 44.719 -1.115 RESID 88 (G): H 9.752 9.752 9.094 0.658 RESID 89 (W): N 122.749 122.749 122.307 0.442 RESID 89 (W): HA 4.598 4.598 5.363 -0.765 RESID 89 (W): C 175.924 175.924 174.935 0.989 RESID 89 (W): CA 56.283 56.283 56.295 -0.012 RESID 89 (W): CB 30.086 30.086 32.682 -2.596 RESID 89 (W): H 8.215 8.215 8.394 -0.179 RESID 90 (G): N 116.305 116.305 111.207 5.098 RESID 90 (G): C 173.725 173.725 173.000 0.725 RESID 90 (G): CA 45.055 45.055 44.466 0.589 RESID 90 (G): H 8.922 8.922 8.130 0.792 RESID 91 (A): N 123.795 123.795 121.991 1.804 RESID 91 (A): HA 4.243 4.243 4.158 0.085 RESID 91 (A): C 178.510 178.510 178.952 -0.442 RESID 91 (A): CA 53.490 53.490 53.462 0.028 RESID 91 (A): CB 18.409 18.409 18.797 -0.388 RESID 91 (A): H 8.367 8.367 8.172 0.195 RESID 92 (G): N 108.871 108.871 112.744 -3.873 RESID 92 (G): C 174.528 174.528 174.808 -0.280 RESID 92 (G): CA 45.258 45.258 44.715 0.543 RESID 92 (G): H 8.776 8.776 8.614 0.162 RESID 93 (N): N 114.921 114.921 117.259 -2.338 RESID 93 (N): HA 4.449 4.449 4.763 -0.314 RESID 93 (N): C 172.774 172.774 174.049 -1.275 RESID 93 (N): CA 54.973 54.973 54.390 0.583 RESID 93 (N): CB 36.329 36.329 36.939 -0.610 RESID 93 (N): H 8.647 8.647 8.283 0.364 RESID 94 (V): N 112.437 112.437 112.782 -0.345 RESID 94 (V): HA 5.065 5.065 4.646 0.419 RESID 94 (V): CA 56.915 56.915 58.411 -1.496 RESID 94 (V): CB 34.155 34.155 34.478 -0.323 RESID 94 (V): H 6.989 6.989 7.447 -0.458 RESID 95 (P): HA 4.928 4.928 4.993 -0.065 RESID 95 (P): C 176.041 176.041 176.067 -0.026 RESID 95 (P): CA 61.201 61.201 62.335 -1.134 RESID 95 (P): CB 30.725 30.725 31.567 -0.842 RESID 96 (V): N 113.564 113.564 117.388 -3.824 RESID 96 (V): HA 4.735 4.735 4.785 -0.050 RESID 96 (V): C 173.656 173.656 175.298 -1.642 RESID 96 (V): CA 58.853 58.853 59.795 -0.942 RESID 96 (V): CB 37.153 37.153 35.355 1.798 RESID 96 (V): H 8.199 8.199 8.850 -0.651 RESID 97 (V): N 122.328 122.328 124.593 -2.265 RESID 97 (V): HA 4.631 4.631 4.603 0.028 RESID 97 (V): C 174.776 174.776 175.363 -0.587 RESID 97 (V): CA 63.657 63.657 64.051 -0.394 RESID 97 (V): CB 31.128 31.128 31.396 -0.268 RESID 97 (V): H 8.957 8.957 8.475 0.482 RESID 98 (L): N 130.258 130.258 128.869 1.389 RESID 98 (L): HA 5.050 5.050 4.997 0.053 RESID 98 (L): CA 52.823 52.823 51.356 1.467 RESID 98 (L): CB 46.118 46.118 45.205 0.913 RESID 98 (L): H 9.245 9.245 9.015 0.230 RESID 99 (P): HA 4.779 4.779 4.832 -0.053 RESID 99 (P): CA 61.489 61.489 60.776 0.713 RESID 99 (P): CB 30.454 30.454 31.186 -0.731 RESID 100 (P): HA 3.985 3.985 4.532 -0.547 RESID 100 (P): C 177.309 177.309 175.837 1.472 RESID 100 (P): CA 63.824 63.824 63.665 0.159 RESID 100 (P): CB 32.105 32.105 32.017 0.088 RESID 101 (N): N 119.284 119.284 125.285 -6.001 RESID 101 (N): HA 4.542 4.542 4.620 -0.078 RESID 101 (N): C 171.920 171.920 173.819 -1.899 RESID 101 (N): CA 53.200 53.200 53.802 -0.602 RESID 101 (N): CB 37.625 37.625 39.441 -1.816 RESID 101 (N): H 7.273 7.273 9.349 -2.076 RESID 102 (N): N 115.674 115.674 116.241 -0.567 RESID 102 (N): HA 3.918 3.918 4.693 -0.775 RESID 102 (N): C 173.264 173.264 174.287 -1.023 RESID 102 (N): CA 54.039 54.039 52.776 1.263 RESID 102 (N): CB 36.982 36.982 37.942 -0.960 RESID 102 (N): H 8.197 8.197 7.754 0.443 RESID 103 (Y): N 118.775 118.775 121.615 -2.840 RESID 103 (Y): HA 4.485 4.485 4.328 0.157 RESID 103 (Y): C 175.248 175.248 174.868 0.380 RESID 103 (Y): CA 57.490 57.490 59.866 -2.376 RESID 103 (Y): CB 37.532 37.532 38.410 -0.878 RESID 103 (Y): H 7.745 7.745 7.236 0.509 RESID 104 (V): N 116.205 116.205 116.127 0.078 RESID 104 (V): HA 4.977 4.977 4.935 0.042 RESID 104 (V): C 174.361 174.361 173.493 0.868 RESID 104 (V): CA 58.251 58.251 59.699 -1.448 RESID 104 (V): CB 35.543 35.543 35.318 0.225 RESID 104 (V): H 7.498 7.498 8.006 -0.508 RESID 105 (W): N 119.557 119.557 119.524 0.033 RESID 105 (W): HA 4.875 4.875 5.101 -0.226 RESID 105 (W): C 175.526 175.526 176.383 -0.857 RESID 105 (W): CA 54.884 54.884 55.373 -0.489 RESID 105 (W): CB 32.539 32.539 32.584 -0.045 RESID 105 (W): H 8.926 8.926 8.956 -0.030 RESID 106 (T): N 120.480 120.480 119.662 0.818 RESID 106 (T): HA 4.966 4.966 4.775 0.191 RESID 106 (T): C 174.177 174.177 174.338 -0.161 RESID 106 (T): CA 62.091 62.091 63.770 -1.679 RESID 106 (T): CB 69.649 69.649 69.299 0.350 RESID 106 (T): H 9.525 9.525 9.241 0.284 RESID 107 (L): N 127.146 127.146 129.912 -2.766 RESID 107 (L): HA 4.827 4.827 5.059 -0.232 RESID 107 (L): CA 53.709 53.709 53.353 0.356 RESID 107 (L): CB 41.523 41.523 41.654 -0.131 RESID 107 (L): H 7.591 7.591 8.658 -1.067 RESID 108 (T): N 119.928 119.928 119.670 0.258 RESID 108 (T): HA 4.411 4.411 4.323 0.088 RESID 108 (T): C 173.319 173.319 173.657 -0.338 RESID 108 (T): CA 62.243 62.243 63.234 -0.991 RESID 108 (T): CB 70.138 70.138 69.514 0.624 RESID 108 (T): H 8.141 8.141 8.002 0.139 RESID 109 (L): N 130.557 130.557 129.758 0.799 RESID 109 (L): HA 3.545 3.545 3.991 -0.446 RESID 109 (L): C 175.217 175.217 176.437 -1.220 RESID 109 (L): CA 55.286 55.286 55.246 0.040 RESID 109 (L): CB 40.606 40.606 43.195 -2.589 RESID 109 (L): H 8.924 8.924 8.648 0.276 RESID 110 (T): N 120.160 120.160 115.763 4.397 RESID 110 (T): HA 4.911 4.911 4.665 0.246 RESID 110 (T): CA 60.141 60.141 60.258 -0.117 RESID 110 (T): CB 72.785 72.785 70.912 1.873 RESID 110 (T): H 7.677 7.677 8.587 -0.910 RESID 111 (S): HA 4.204 4.204 4.149 0.055 RESID 111 (S): C 174.755 174.755 174.603 0.152 RESID 111 (S): CA 60.710 60.710 60.331 0.379 RESID 111 (S): CB 62.660 62.660 63.039 -0.379 RESID 112 (G): N 107.313 107.313 104.413 2.900 RESID 112 (G): C 173.023 173.023 173.271 -0.248 RESID 112 (G): CA 44.150 44.150 45.326 -1.176 RESID 112 (G): H 8.249 8.249 7.402 0.847 RESID 113 (G): N 105.618 105.618 108.073 -2.455 RESID 113 (G): C 175.844 175.844 171.602 4.242 RESID 113 (G): CA 42.759 42.759 45.837 -3.078 RESID 113 (G): H 7.444 7.444 7.359 0.085 RESID 114 (Y): N 121.548 121.548 118.328 3.220 RESID 114 (Y): HA 4.852 4.852 5.452 -0.600 RESID 114 (Y): C 175.605 175.605 174.181 1.424 RESID 114 (Y): CA 61.263 61.263 56.520 4.743 RESID 114 (Y): CB 38.933 38.933 43.546 -4.613 RESID 114 (Y): H 9.677 9.677 8.947 0.730 RESID 115 (N): N 123.274 123.274 117.802 5.472 RESID 115 (N): HA 5.098 5.098 5.212 -0.114 RESID 115 (N): C 174.355 174.355 173.072 1.283 RESID 115 (N): CA 51.046 51.046 52.552 -1.506 RESID 115 (N): CB 40.349 40.349 42.650 -2.301 RESID 115 (N): H 9.350 9.350 8.976 0.374 RESID 116 (I): N 130.611 130.611 122.713 7.898 RESID 116 (I): HA 4.239 4.239 4.845 -0.606 RESID 116 (I): C 173.998 173.998 174.359 -0.361 RESID 116 (I): CA 62.199 62.199 59.880 2.319 RESID 116 (I): CB 37.100 37.100 39.618 -2.518 RESID 116 (I): H 9.473 9.473 8.491 0.982 RESID 117 (Q): N 121.633 121.633 125.536 -3.903 RESID 117 (Q): HA 5.935 5.935 5.044 0.891 RESID 117 (Q): C 177.902 177.902 175.930 1.972 RESID 117 (Q): CA 53.320 53.320 54.050 -0.730 RESID 117 (Q): CB 37.457 37.457 33.646 3.811 RESID 117 (Q): H 8.781 8.781 8.656 0.125 RESID 118 (D): N 116.836 116.836 120.179 -3.343 RESID 118 (D): HA 4.783 4.783 3.869 0.914 RESID 118 (D): C 178.084 178.084 176.742 1.342 RESID 118 (D): CA 54.770 54.770 56.453 -1.683 RESID 118 (D): CB 40.368 40.368 41.281 -0.913 RESID 118 (D): H 9.330 9.330 8.528 0.802 RESID 119 (G): N 111.037 111.037 107.455 3.582 RESID 119 (G): C 174.196 174.196 175.141 -0.945 RESID 119 (G): CA 46.976 46.976 44.841 2.135 RESID 119 (G): H 8.986 8.986 8.246 0.740 RESID 120 (K): N 114.809 114.809 121.256 -6.447 RESID 120 (K): HA 4.349 4.349 4.353 -0.004 RESID 120 (K): C 175.174 175.174 177.003 -1.829 RESID 120 (K): CA 55.933 55.933 55.463 0.470 RESID 120 (K): CB 32.476 32.476 32.379 0.097 RESID 120 (K): H 7.045 7.045 8.647 -1.602 RESID 121 (R): N 116.291 116.291 113.032 3.259 RESID 121 (R): HA 3.586 3.586 4.026 -0.440 RESID 121 (R): C 175.097 175.097 176.865 -1.768 RESID 121 (R): CA 58.069 58.069 57.342 0.727 RESID 121 (R): CB 26.623 26.623 26.554 0.069 RESID 121 (R): H 7.683 7.683 8.159 -0.476 RESID 122 (T): N 113.730 113.730 109.041 4.689 RESID 122 (T): HA 4.540 4.540 4.294 0.246 RESID 122 (T): C 175.302 175.302 174.486 0.816 RESID 122 (T): CA 62.871 62.871 64.096 -1.224 RESID 122 (T): CB 71.552 71.552 70.094 1.458 RESID 122 (T): H 11.059 11.059 8.075 2.984 RESID 123 (V): N 118.350 118.350 115.162 3.188 RESID 123 (V): HA 4.810 4.810 4.568 0.242 RESID 123 (V): C 174.730 174.730 173.657 1.073 RESID 123 (V): CA 60.311 60.311 60.151 0.160 RESID 123 (V): CB 37.082 37.082 34.873 2.208 RESID 123 (V): H 8.181 8.181 7.455 0.726 RESID 124 (S): N 113.053 113.053 114.043 -0.990 RESID 124 (S): HA 5.820 5.820 5.211 0.609 RESID 124 (S): C 175.521 175.521 173.473 2.048 RESID 124 (S): CA 58.087 58.087 56.881 1.206 RESID 124 (S): CB 67.405 67.405 66.054 1.351 RESID 124 (S): H 9.138 9.138 8.677 0.461 RESID 125 (W): N 124.900 124.900 124.375 0.525 RESID 125 (W): HA 5.610 5.610 5.034 0.576 RESID 125 (W): C 178.114 178.114 177.522 0.592 RESID 125 (W): CA 55.474 55.474 56.391 -0.917 RESID 125 (W): CB 30.023 30.023 28.927 1.097 RESID 125 (W): H 8.843 8.843 8.078 0.765 RESID 126 (S): N 119.243 119.243 113.902 5.341 RESID 126 (S): HA 5.443 5.443 5.319 0.124 RESID 126 (S): C 171.668 171.668 172.941 -1.273 RESID 126 (S): CA 58.696 58.696 57.142 1.554 RESID 126 (S): CB 66.176 66.176 66.421 -0.245 RESID 126 (S): H 9.835 9.835 9.185 0.650 RESID 127 (L): N 113.708 113.708 117.665 -3.957 RESID 127 (L): HA 5.155 5.155 4.708 0.447 RESID 127 (L): C 176.563 176.563 176.654 -0.091 RESID 127 (L): CA 52.645 52.645 53.627 -0.982 RESID 127 (L): CB 43.696 43.696 45.421 -1.725 RESID 127 (L): H 6.559 6.559 8.144 -1.585 RESID 128 (N): N 121.739 121.739 118.953 2.786 RESID 128 (N): HA 4.689 4.689 4.955 -0.266 RESID 128 (N): C 175.452 175.452 175.318 0.134 RESID 128 (N): CA 56.007 56.007 54.876 1.131 RESID 128 (N): CB 39.291 39.291 40.406 -1.115 RESID 128 (N): H 8.662 8.662 9.373 -0.711 RESID 129 (N): N 119.586 119.586 116.299 3.287 RESID 129 (N): HA 4.997 4.997 4.997 -0.000 RESID 129 (N): C 175.900 175.900 174.811 1.089 RESID 129 (N): CA 54.233 54.233 53.279 0.955 RESID 129 (N): CB 41.256 41.256 40.995 0.261 RESID 129 (N): H 10.962 10.962 8.806 2.156 RESID 130 (A): N 128.292 128.292 121.760 6.532 RESID 130 (A): HA 3.570 3.570 4.030 -0.460 RESID 130 (A): C 172.620 172.620 175.857 -3.237 RESID 130 (A): CA 52.639 52.639 53.212 -0.573 RESID 130 (A): CB 16.100 16.100 17.589 -1.489 RESID 130 (A): H 10.629 10.629 8.630 1.999 RESID 131 (T): N 105.584 105.584 109.623 -4.039 RESID 131 (T): HA 4.462 4.462 4.291 0.171 RESID 131 (T): C 173.552 173.552 174.430 -0.878 RESID 131 (T): CA 58.338 58.338 61.227 -2.889 RESID 131 (T): CB 71.569 71.569 69.691 1.878 RESID 131 (T): H 7.092 7.092 7.813 -0.721 RESID 132 (A): N 121.773 121.773 125.555 -3.782 RESID 132 (A): HA 3.749 3.749 3.992 -0.243 RESID 132 (A): C 178.819 178.819 178.573 0.246 RESID 132 (A): CA 54.284 54.284 52.555 1.729 RESID 132 (A): CB 18.227 18.227 18.818 -0.591 RESID 132 (A): H 8.952 8.952 8.242 0.710 RESID 133 (G): N 113.965 113.965 111.723 2.242 RESID 133 (G): C 173.453 173.453 174.133 -0.680 RESID 133 (G): CA 45.166 45.166 44.908 0.258 RESID 133 (G): H 9.016 9.016 8.770 0.246 RESID 134 (E): N 123.460 123.460 121.418 2.042 RESID 134 (E): HA 3.958 3.958 4.332 -0.374 RESID 134 (E): C 176.120 176.120 176.234 -0.114 RESID 134 (E): CA 57.399 57.399 55.773 1.626 RESID 134 (E): CB 31.385 31.385 30.965 0.420 RESID 134 (E): H 7.598 7.598 7.591 0.007 RESID 135 (E): N 122.633 122.633 125.308 -2.675 RESID 135 (E): HA 4.311 4.311 4.340 -0.029 RESID 135 (E): C 176.014 176.014 176.589 -0.575 RESID 135 (E): CA 56.182 56.182 56.715 -0.533 RESID 135 (E): CB 29.453 29.453 30.274 -0.821 RESID 135 (E): H 8.258 8.258 8.648 -0.390 RESID 136 (V): N 123.635 123.635 125.930 -2.295 RESID 136 (V): HA 3.692 3.692 3.812 -0.120 RESID 136 (V): C 173.932 173.932 175.769 -1.837 RESID 136 (V): CA 63.832 63.832 64.301 -0.469 RESID 136 (V): CB 31.864 31.864 31.841 0.023 RESID 136 (V): H 7.267 7.267 7.699 -0.432 RESID 137 (S): N 118.950 118.950 117.819 1.131 RESID 137 (S): HA 4.887 4.887 5.107 -0.220 RESID 137 (S): C 173.780 173.780 173.430 0.350 RESID 137 (S): CA 57.895 57.895 56.217 1.678 RESID 137 (S): CB 65.027 65.027 66.614 -1.587 RESID 137 (S): H 8.454 8.454 8.643 -0.189 RESID 138 (I): N 123.511 123.511 119.951 3.560 RESID 138 (I): HA 4.248 4.248 5.085 -0.837 RESID 138 (I): C 176.142 176.142 175.733 0.409 RESID 138 (I): CA 60.850 60.850 59.890 0.960 RESID 138 (I): CB 38.595 38.595 41.905 -3.310 RESID 138 (I): H 7.915 7.915 8.302 -0.387 RESID 139 (G): N 115.638 115.638 111.060 4.578 RESID 139 (G): C 171.947 171.947 173.295 -1.348 RESID 139 (G): CA 47.086 47.086 45.397 1.689 RESID 139 (G): H 8.490 8.490 8.419 0.071 RESID 140 (A): N 128.563 128.563 121.656 6.907 RESID 140 (A): HA 4.396 4.396 4.359 0.037 RESID 140 (A): C 177.956 177.956 176.803 1.153 RESID 140 (A): CA 52.646 52.646 54.307 -1.661 RESID 140 (A): CB 19.204 19.204 18.780 0.424 RESID 140 (A): H 8.531 8.531 8.488 0.043 RESID 141 (D): N 120.886 120.886 113.250 7.636 RESID 141 (D): HA 4.598 4.598 4.581 0.017 RESID 141 (D): C 175.411 175.411 173.996 1.415 RESID 141 (D): CA 53.916 53.916 53.161 0.755 RESID 141 (D): CB 40.692 40.692 41.956 -1.264 RESID 141 (D): H 8.507 8.507 7.690 0.817 RESID 142 (A): N 125.604 125.604 121.588 4.016 RESID 142 (A): HA 4.517 4.517 4.648 -0.131 RESID 142 (A): C 177.671 177.671 178.511 -0.840 RESID 142 (A): CA 51.993 51.993 51.415 0.578 RESID 142 (A): CB 21.535 21.535 22.254 -0.719 RESID 142 (A): H 7.894 7.894 8.257 -0.363 RESID 143 (T): N 118.085 118.085 117.187 0.898 RESID 143 (T): HA 3.744 3.744 4.149 -0.405 RESID 143 (T): C 175.464 175.464 174.948 0.516 RESID 143 (T): CA 64.548 64.548 64.831 -0.283 RESID 143 (T): CB 69.305 69.305 68.902 0.403 RESID 143 (T): H 8.268 8.268 8.876 -0.608 RESID 144 (F): N 118.635 118.635 116.083 2.552 RESID 144 (F): HA 4.346 4.346 4.722 -0.376 RESID 144 (F): C 176.209 176.209 174.936 1.273 RESID 144 (F): CA 61.462 61.462 57.607 3.855 RESID 144 (F): CB 39.604 39.604 39.197 0.408 RESID 144 (F): H 8.719 8.719 7.964 0.755 RESID 145 (S): N 113.446 113.446 115.032 -1.586 RESID 145 (S): HA 4.866 4.866 4.068 0.798 RESID 145 (S): C 176.605 176.605 175.976 0.629 RESID 145 (S): CA 59.432 59.432 57.559 1.873 RESID 145 (S): CB 62.167 62.167 63.024 -0.857 RESID 145 (S): H 8.657 8.657 7.262 1.395 RESID 146 (G): N 109.277 109.277 111.274 -1.997 RESID 146 (G): C 174.293 174.293 173.288 1.005 RESID 146 (G): CA 44.940 44.940 45.144 -0.204 RESID 146 (G): H 7.467 7.467 7.682 -0.215 RESID 147 (R): N 122.863 122.863 118.161 4.702 RESID 147 (R): HA 5.441 5.441 4.785 0.656 RESID 147 (R): C 173.849 173.849 174.357 -0.508 RESID 147 (R): CA 52.227 52.227 54.864 -2.637 RESID 147 (R): CB 32.597 32.597 33.715 -1.118 RESID 147 (R): H 7.556 7.556 7.076 0.480 RESID 148 (W): N 118.465 118.465 120.974 -2.509 RESID 148 (W): HA 4.846 4.846 5.097 -0.251 RESID 148 (W): C 174.353 174.353 174.194 0.159 RESID 148 (W): CA 55.662 55.662 56.950 -1.288 RESID 148 (W): CB 31.999 31.999 33.373 -1.375 RESID 148 (W): H 8.709 8.709 9.238 -0.529 RESID 149 (V): N 125.852 125.852 118.067 7.785 RESID 149 (V): HA 4.143 4.143 4.588 -0.445 RESID 149 (V): C 173.613 173.613 173.371 0.242 RESID 149 (V): CA 61.740 61.740 59.907 1.833 RESID 149 (V): CB 32.383 32.383 35.191 -2.808 RESID 149 (V): H 9.700 9.700 8.837 0.863 RESID 150 (I): N 125.140 125.140 126.717 -1.577 RESID 150 (I): HA 4.862 4.862 5.094 -0.232 RESID 150 (I): C 175.661 175.661 174.806 0.855 RESID 150 (I): CA 60.821 60.821 59.414 1.407 RESID 150 (I): CB 38.820 38.820 39.227 -0.408 RESID 150 (I): H 7.747 7.747 7.884 -0.137 RESID 151 (E): N 126.762 126.762 127.788 -1.026 RESID 151 (E): HA 4.880 4.880 4.819 0.061 RESID 151 (E): C 174.424 174.424 174.807 -0.383 RESID 151 (E): CA 54.796 54.796 54.161 0.635 RESID 151 (E): CB 34.251 34.251 33.929 0.322 RESID 151 (E): H 8.892 8.892 8.863 0.029 RESID 152 (K): N 126.299 126.299 122.989 3.310 RESID 152 (K): HA 3.861 3.861 3.697 0.164 RESID 152 (K): C 176.282 176.282 176.687 -0.405 RESID 152 (K): CA 57.505 57.505 56.755 0.750 RESID 152 (K): CB 33.336 33.336 32.527 0.809 RESID 152 (K): H 8.640 8.640 8.425 0.215 N HA C CA CB H RESID 8 (H): ----- 0.115 ----- 0.692 -1.620 ----- RESID 9 (H): ----- 0.002 ----- 0.452 -0.325 ----- RESID 10 (H): 2.885 0.571 -0.020 -0.942 3.387 1.159 RESID 11 (S): 8.087 1.435 0.983 -0.037 1.585 1.415 RESID 12 (G): 3.359 ----- 2.220 0.115 ----- 0.906 RESID 13 (D): 1.822 -0.054 1.557 0.680 -1.335 0.117 RESID 14 (S): -0.846 -0.305 ----- -0.536 -0.425 -0.149 RESID 15 (P): ----- 0.030 0.620 -0.266 0.214 ----- RESID 16 (A): -0.763 -0.276 1.170 0.352 -0.109 -0.193 RESID 17 (V): 1.888 -0.132 0.319 0.335 -1.061 0.251 RESID 18 (T): -0.682 -0.091 -0.496 0.025 1.090 -0.183 RESID 19 (L): 5.567 0.350 0.469 0.174 2.218 -0.177 RESID 20 (S): 0.263 0.034 1.401 -0.988 0.681 -0.613 RESID 21 (A): 1.830 -0.271 0.717 1.560 -0.209 0.508 RESID 22 (G): -2.999 ----- -1.627 0.303 ----- -0.542 RESID 23 (N): -0.319 0.120 0.606 -0.806 -1.063 -0.283 RESID 24 (Y): -0.922 0.114 1.194 0.870 0.176 0.894 RESID 25 (I): 2.396 -0.003 0.895 0.996 -0.867 -0.097 RESID 26 (I): 1.288 -0.277 -0.035 0.363 0.905 0.472 RESID 27 (Y): -2.761 0.616 0.432 -0.161 0.764 0.250 RESID 28 (N): 2.156 -0.274 -1.731 1.865 1.640 0.118 RESID 29 (R): -0.592 -0.214 -3.589 2.619 0.208 -0.176 RESID 30 (V): -2.639 -0.112 1.169 0.908 -1.874 1.036 RESID 31 (L): -2.708 0.205 1.948 -1.175 2.898 0.541 RESID 32 (S): -0.304 0.373 ----- 0.836 -1.093 1.206 RESID 33 (P): ----- -0.390 -2.651 0.537 0.715 ----- RESID 34 (R): -8.218 0.311 -0.308 -2.245 0.094 -0.784 RESID 35 (G): 2.121 ----- -0.156 1.969 ----- 0.470 RESID 36 (E): -2.602 -0.347 1.861 0.992 -2.545 -0.090 RESID 37 (K): 2.341 0.243 0.327 -0.377 1.234 -0.026 RESID 38 (L): -0.063 -0.663 -0.897 -0.250 -1.148 1.521 RESID 39 (A): 0.087 -0.078 2.703 0.305 0.247 0.322 RESID 40 (L): 3.438 -0.179 1.756 0.781 0.443 0.893 RESID 41 (T): 1.854 -0.304 -0.817 1.873 1.055 0.720 RESID 42 (Y): 1.295 0.383 ----- -3.709 0.452 0.739 RESID 43 (P): ----- 0.133 ----- 0.253 0.171 ----- RESID 44 (G): 6.328 ----- -1.694 0.893 ----- 0.981 RESID 45 (R): -4.789 0.045 0.980 -0.594 0.873 -1.005 RESID 46 (Q): -0.840 -0.016 0.804 1.198 0.958 0.206 RESID 47 (R): -3.771 -0.499 -0.841 1.641 1.973 0.886 RESID 48 (T): -0.392 0.267 ----- 0.065 0.722 0.625 RESID 49 (P): ----- -0.291 -0.831 1.258 0.571 ----- RESID 50 (V): 1.137 -0.280 -1.519 2.139 -1.290 -0.409 RESID 51 (T): -5.956 0.449 2.038 -1.715 0.851 -1.195 RESID 52 (V): -13.611 0.500 1.825 -1.636 -0.126 -0.461 RESID 53 (S): -7.738 -0.300 ----- 0.886 -0.897 -0.412 RESID 54 (P): ----- 0.077 1.755 0.150 -0.244 ----- RESID 55 (L): 7.992 -0.126 2.988 2.270 -1.598 0.654 RESID 56 (D): 3.124 0.055 1.411 -1.137 -0.554 0.983 RESID 57 (G): 1.270 ----- 0.108 1.246 ----- 0.043 RESID 58 (S): -0.093 -0.358 1.369 1.665 0.488 0.421 RESID 59 (S): -2.902 -0.129 0.578 1.502 0.163 0.103 RESID 60 (E): -2.868 0.185 0.135 1.290 -1.201 1.237 RESID 61 (Q): 3.182 0.173 -2.032 -0.557 -1.720 0.047 RESID 62 (A): 0.601 0.505 1.254 0.092 -0.581 0.291 RESID 63 (W): 5.479 -0.226 -0.770 -0.420 -1.664 0.542 RESID 64 (I): 3.005 -0.281 2.697 0.455 -0.653 0.810 RESID 65 (L): 3.748 -0.050 2.565 0.592 -3.832 0.208 RESID 66 (R): -4.780 -0.052 0.839 0.567 -1.499 -0.082 RESID 67 (S): 3.248 -0.248 1.128 -0.572 -0.885 -0.139 RESID 68 (Y): 3.886 -0.091 -0.158 0.250 -2.264 0.055 RESID 69 (D): -3.240 -0.216 0.333 -0.703 -0.516 -0.491 RESID 70 (S): 3.428 0.138 0.946 -0.650 -0.554 0.034 RESID 71 (N): 0.105 -0.031 0.214 0.387 0.235 -0.308 RESID 72 (S): -0.774 -0.170 0.661 0.108 -0.183 -0.222 RESID 73 (N): -0.743 0.169 -0.371 -0.194 0.144 0.116 RESID 74 (T): -4.167 0.506 3.071 -1.474 1.630 -0.074 RESID 75 (W): 1.579 -0.173 -0.344 1.304 -0.033 0.367 RESID 76 (T): -4.318 0.147 -0.026 -0.925 1.729 0.034 RESID 77 (I): -2.963 0.001 1.058 1.926 1.472 0.772 RESID 78 (S): 0.394 0.410 ----- 0.135 -0.381 0.438 RESID 79 (P): ----- -0.292 1.055 0.365 -1.461 ----- RESID 80 (V): -2.140 -0.212 1.062 1.777 -0.516 -0.456 RESID 81 (G): -1.127 ----- 0.585 -0.267 ----- 0.647 RESID 82 (S): -4.322 -0.178 ----- 0.412 -1.615 -0.293 RESID 83 (P): ----- -0.073 0.053 0.655 0.922 ----- RESID 84 (N): 1.924 0.400 0.625 -0.730 0.996 -0.019 RESID 85 (S): 1.306 -0.197 0.730 1.452 -1.692 0.210 RESID 86 (Q): 0.975 0.202 ----- 0.127 0.316 0.287 RESID 87 (I): 0.130 -0.537 0.522 4.506 -0.271 0.521 RESID 88 (G): 3.435 ----- -0.283 -1.115 ----- 0.658 RESID 89 (W): 0.442 -0.765 0.989 -0.012 -2.596 -0.179 RESID 90 (G): 5.098 ----- 0.725 0.589 ----- 0.792 RESID 91 (A): 1.804 0.085 -0.442 0.028 -0.388 0.195 RESID 92 (G): -3.873 ----- -0.280 0.543 ----- 0.162 RESID 93 (N): -2.338 -0.314 -1.275 0.583 -0.610 0.364 RESID 94 (V): -0.345 0.419 ----- -1.496 -0.323 -0.458 RESID 95 (P): ----- -0.065 -0.026 -1.134 -0.842 ----- RESID 96 (V): -3.824 -0.050 -1.642 -0.942 1.798 -0.651 RESID 97 (V): -2.265 0.028 -0.587 -0.394 -0.268 0.482 RESID 98 (L): 1.389 0.053 ----- 1.467 0.913 0.230 RESID 99 (P): ----- -0.053 ----- 0.713 -0.731 ----- RESID 100 (P): ----- -0.547 1.472 0.159 0.088 ----- RESID 101 (N): -6.001 -0.078 -1.899 -0.602 -1.816 -2.076 RESID 102 (N): -0.567 -0.775 -1.023 1.263 -0.960 0.443 RESID 103 (Y): -2.840 0.157 0.380 -2.376 -0.878 0.509 RESID 104 (V): 0.078 0.042 0.868 -1.448 0.225 -0.508 RESID 105 (W): 0.033 -0.226 -0.857 -0.489 -0.045 -0.030 RESID 106 (T): 0.818 0.191 -0.161 -1.679 0.350 0.284 RESID 107 (L): -2.766 -0.232 ----- 0.356 -0.131 -1.067 RESID 108 (T): 0.258 0.088 -0.338 -0.991 0.624 0.139 RESID 109 (L): 0.799 -0.446 -1.220 0.040 -2.589 0.276 RESID 110 (T): 4.397 0.246 ----- -0.117 1.873 -0.910 RESID 111 (S): ----- 0.055 0.152 0.379 -0.379 ----- RESID 112 (G): 2.900 ----- -0.248 -1.176 ----- 0.847 RESID 113 (G): -2.455 ----- 4.242 -3.078 ----- 0.085 RESID 114 (Y): 3.220 -0.600 1.424 4.743 -4.613 0.730 RESID 115 (N): 5.472 -0.114 1.283 -1.506 -2.301 0.374 RESID 116 (I): 7.898 -0.606 -0.361 2.319 -2.518 0.982 RESID 117 (Q): -3.903 0.891 1.972 -0.730 3.811 0.125 RESID 118 (D): -3.343 0.914 1.342 -1.683 -0.913 0.802 RESID 119 (G): 3.582 ----- -0.945 2.135 ----- 0.740 RESID 120 (K): -6.447 -0.004 -1.829 0.470 0.097 -1.602 RESID 121 (R): 3.259 -0.440 -1.768 0.727 0.069 -0.476 RESID 122 (T): 4.689 0.246 0.816 -1.224 1.458 2.984 RESID 123 (V): 3.188 0.242 1.073 0.160 2.208 0.726 RESID 124 (S): -0.990 0.609 2.048 1.206 1.351 0.461 RESID 125 (W): 0.525 0.576 0.592 -0.917 1.097 0.765 RESID 126 (S): 5.341 0.124 -1.273 1.554 -0.245 0.650 RESID 127 (L): -3.957 0.447 -0.091 -0.982 -1.725 -1.585 RESID 128 (N): 2.786 -0.266 0.134 1.131 -1.115 -0.711 RESID 129 (N): 3.287 -0.000 1.089 0.955 0.261 2.156 RESID 130 (A): 6.532 -0.460 -3.237 -0.573 -1.489 1.999 RESID 131 (T): -4.039 0.171 -0.878 -2.889 1.878 -0.721 RESID 132 (A): -3.782 -0.243 0.246 1.729 -0.591 0.710 RESID 133 (G): 2.242 ----- -0.680 0.258 ----- 0.246 RESID 134 (E): 2.042 -0.374 -0.114 1.626 0.420 0.007 RESID 135 (E): -2.675 -0.029 -0.575 -0.533 -0.821 -0.390 RESID 136 (V): -2.295 -0.120 -1.837 -0.469 0.023 -0.432 RESID 137 (S): 1.131 -0.220 0.350 1.678 -1.587 -0.189 RESID 138 (I): 3.560 -0.837 0.409 0.960 -3.310 -0.387 RESID 139 (G): 4.578 ----- -1.348 1.689 ----- 0.071 RESID 140 (A): 6.907 0.037 1.153 -1.661 0.424 0.043 RESID 141 (D): 7.636 0.017 1.415 0.755 -1.264 0.817 RESID 142 (A): 4.016 -0.131 -0.840 0.578 -0.719 -0.363 RESID 143 (T): 0.898 -0.405 0.516 -0.283 0.403 -0.608 RESID 144 (F): 2.552 -0.376 1.273 3.855 0.408 0.755 RESID 145 (S): -1.586 0.798 0.629 1.873 -0.857 1.395 RESID 146 (G): -1.997 ----- 1.005 -0.204 ----- -0.215 RESID 147 (R): 4.702 0.656 -0.508 -2.637 -1.118 0.480 RESID 148 (W): -2.509 -0.251 0.159 -1.288 -1.375 -0.529 RESID 149 (V): 7.785 -0.445 0.242 1.833 -2.808 0.863 RESID 150 (I): -1.577 -0.232 0.855 1.407 -0.408 -0.137 RESID 151 (E): -1.026 0.061 -0.383 0.635 0.322 0.029 RESID 152 (K): 3.310 0.164 -0.405 0.750 0.809 0.215 DATA CS_STAT_INFO N RMS: 3.661 ppm Count: 132 Average Difference: -0.400 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 162 Average Difference: 0.001 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 129 Average Difference: -0.282 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 146 Average Difference: -0.229 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 130 Average Difference: 0.209 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 132 Average Difference: -0.201 +/- 0.708 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 46.172 -2.878 RESID 8 (H): HA 4.622 4.622 4.116 0.506 RESID 8 (H): CA 55.661 55.661 57.721 -2.060 RESID 8 (H): CB 29.880 29.880 26.928 2.952 RESID 9 (H): HA 4.646 4.646 4.933 -0.287 RESID 9 (H): CA 55.684 55.684 55.111 0.573 RESID 9 (H): CB 29.831 29.831 30.410 -0.579 RESID 10 (H): N 120.811 120.811 116.957 3.854 RESID 10 (H): HA 4.680 4.680 4.716 -0.036 RESID 10 (H): C 174.875 174.875 175.185 -0.310 RESID 10 (H): CA 55.746 55.746 56.288 -0.542 RESID 10 (H): CB 29.889 29.889 30.550 -0.661 RESID 10 (H): H 8.583 8.583 8.202 0.381 RESID 11 (S): N 118.009 118.009 113.713 4.296 RESID 11 (S): HA 4.424 4.424 4.492 -0.068 RESID 11 (S): C 174.962 174.962 174.401 0.561 RESID 11 (S): CA 58.660 58.660 57.868 0.792 RESID 11 (S): CB 63.822 63.822 64.193 -0.371 RESID 11 (S): H 8.438 8.438 8.132 0.306 RESID 12 (G): N 111.011 111.011 108.776 2.235 RESID 12 (G): C 173.907 173.907 172.231 1.676 RESID 12 (G): CA 45.421 45.421 45.307 0.114 RESID 12 (G): H 8.433 8.433 7.784 0.649 RESID 13 (D): N 120.291 120.291 118.087 2.204 RESID 13 (D): HA 4.662 4.662 4.857 -0.195 RESID 13 (D): C 176.115 176.115 175.127 0.988 RESID 13 (D): CA 54.303 54.303 54.359 -0.056 RESID 13 (D): CB 41.465 41.465 41.560 -0.095 RESID 13 (D): H 8.153 8.153 8.413 -0.260 RESID 14 (S): N 116.987 116.987 115.197 1.790 RESID 14 (S): HA 4.754 4.754 4.749 0.005 RESID 14 (S): CA 56.469 56.469 56.916 -0.447 RESID 14 (S): CB 63.553 63.553 63.737 -0.184 RESID 14 (S): H 8.210 8.210 7.548 0.662 RESID 15 (P): HA 4.442 4.442 4.438 0.004 RESID 15 (P): C 176.424 176.424 176.110 0.314 RESID 15 (P): CA 63.233 63.233 63.013 0.220 RESID 15 (P): CB 32.148 32.148 32.193 -0.045 RESID 16 (A): N 124.219 124.219 123.172 1.047 RESID 16 (A): HA 4.350 4.350 4.503 -0.153 RESID 16 (A): C 177.552 177.552 176.450 1.102 RESID 16 (A): CA 52.433 52.433 51.913 0.520 RESID 16 (A): CB 19.319 19.319 19.250 0.069 RESID 16 (A): H 8.284 8.284 8.214 0.070 RESID 17 (V): N 119.504 119.504 117.336 2.168 RESID 17 (V): HA 4.249 4.249 4.446 -0.197 RESID 17 (V): C 176.322 176.322 174.970 1.352 RESID 17 (V): CA 62.278 62.278 62.276 0.002 RESID 17 (V): CB 32.957 32.957 34.094 -1.137 RESID 17 (V): H 8.046 8.046 7.465 0.581 RESID 18 (T): N 118.186 118.186 119.311 -1.125 RESID 18 (T): HA 4.473 4.473 4.593 -0.120 RESID 18 (T): C 174.248 174.248 174.613 -0.365 RESID 18 (T): CA 61.565 61.565 61.849 -0.284 RESID 18 (T): CB 70.165 70.165 69.418 0.747 RESID 18 (T): H 8.276 8.276 8.496 -0.220 RESID 19 (L): N 125.265 125.265 119.186 6.079 RESID 19 (L): HA 4.293 4.293 3.978 0.315 RESID 19 (L): C 175.689 175.689 175.631 0.058 RESID 19 (L): CA 55.427 55.427 55.734 -0.307 RESID 19 (L): CB 43.279 43.279 41.310 1.968 RESID 19 (L): H 8.091 8.091 8.295 -0.204 RESID 20 (S): N 114.622 114.622 115.109 -0.487 RESID 20 (S): HA 4.947 4.947 4.905 0.042 RESID 20 (S): C 174.220 174.220 173.354 0.866 RESID 20 (S): CA 56.583 56.583 57.381 -0.798 RESID 20 (S): CB 65.653 65.653 66.096 -0.443 RESID 20 (S): H 7.316 7.316 8.191 -0.875 RESID 21 (A): N 125.517 125.517 124.309 1.208 RESID 21 (A): HA 4.668 4.668 4.982 -0.314 RESID 21 (A): C 177.960 177.960 177.701 0.259 RESID 21 (A): CA 54.010 54.010 52.495 1.515 RESID 21 (A): CB 19.225 19.225 19.287 -0.062 RESID 21 (A): H 8.993 8.993 8.576 0.417 RESID 22 (G): N 109.543 109.543 110.675 -1.132 RESID 22 (G): C 170.422 170.422 171.761 -1.339 RESID 22 (G): CA 45.381 45.381 45.125 0.256 RESID 22 (G): H 8.411 8.411 8.883 -0.472 RESID 23 (N): N 119.649 119.649 118.991 0.658 RESID 23 (N): HA 5.887 5.887 5.596 0.291 RESID 23 (N): C 175.207 175.207 174.587 0.620 RESID 23 (N): CA 51.821 51.821 52.769 -0.948 RESID 23 (N): CB 38.755 38.755 39.337 -0.582 RESID 23 (N): H 8.092 8.092 8.431 -0.339 RESID 24 (Y): N 120.889 120.889 121.684 -0.795 RESID 24 (Y): HA 5.255 5.255 5.164 0.091 RESID 24 (Y): C 175.667 175.667 174.456 1.211 RESID 24 (Y): CA 58.113 58.113 57.247 0.866 RESID 24 (Y): CB 43.826 43.826 43.658 0.168 RESID 24 (Y): H 9.914 9.914 8.962 0.952 RESID 25 (I): N 115.978 115.978 113.672 2.306 RESID 25 (I): HA 5.086 5.086 5.021 0.065 RESID 25 (I): C 175.200 175.200 174.057 1.143 RESID 25 (I): CA 60.545 60.545 59.702 0.843 RESID 25 (I): CB 41.122 41.122 41.566 -0.444 RESID 25 (I): H 9.216 9.216 9.246 -0.030 RESID 26 (I): N 123.957 123.957 122.484 1.473 RESID 26 (I): HA 4.976 4.976 5.223 -0.247 RESID 26 (I): C 174.810 174.810 174.921 -0.111 RESID 26 (I): CA 60.609 60.609 60.342 0.267 RESID 26 (I): CB 41.122 41.122 40.077 1.045 RESID 26 (I): H 9.559 9.559 8.895 0.664 RESID 27 (Y): N 121.371 121.371 124.099 -2.728 RESID 27 (Y): HA 6.190 6.190 5.587 0.603 RESID 27 (Y): C 173.963 173.963 173.311 0.652 RESID 27 (Y): CA 54.669 54.669 54.910 -0.241 RESID 27 (Y): CB 41.698 41.698 41.093 0.605 RESID 27 (Y): H 9.378 9.378 9.092 0.286 RESID 28 (N): N 121.991 121.991 119.585 2.406 RESID 28 (N): HA 3.768 3.768 4.413 -0.645 RESID 28 (N): C 174.352 174.352 176.139 -1.787 RESID 28 (N): CA 55.120 55.120 52.192 2.928 RESID 28 (N): CB 41.446 41.446 40.151 1.295 RESID 28 (N): H 8.466 8.466 8.462 0.004 RESID 29 (R): N 121.103 121.103 127.235 -6.132 RESID 29 (R): HA 3.861 3.861 4.100 -0.239 RESID 29 (R): C 173.635 173.635 177.532 -3.897 RESID 29 (R): CA 59.293 59.293 58.150 1.143 RESID 29 (R): CB 30.399 30.399 30.166 0.233 RESID 29 (R): H 7.756 7.756 8.218 -0.462 RESID 30 (V): N 118.412 118.412 117.612 0.800 RESID 30 (V): HA 3.944 3.944 3.751 0.193 RESID 30 (V): C 176.199 176.199 175.910 0.289 RESID 30 (V): CA 62.577 62.577 64.021 -1.444 RESID 30 (V): CB 30.222 30.222 32.389 -2.167 RESID 30 (V): H 8.976 8.976 7.578 1.398 RESID 31 (L): N 125.418 125.418 114.392 11.026 RESID 31 (L): HA 4.485 4.485 4.025 0.460 RESID 31 (L): C 179.123 179.123 176.141 2.982 RESID 31 (L): CA 54.025 54.025 55.410 -1.385 RESID 31 (L): CB 45.581 45.581 41.436 4.145 RESID 31 (L): H 8.856 8.856 7.630 1.226 RESID 32 (S): N 116.890 116.890 115.432 1.458 RESID 32 (S): HA 5.365 5.365 4.995 0.370 RESID 32 (S): CA 57.269 57.269 57.004 0.265 RESID 32 (S): CB 62.213 62.213 64.373 -2.160 RESID 32 (S): H 9.307 9.307 8.541 0.766 RESID 33 (P): HA 3.880 3.880 4.453 -0.573 RESID 33 (P): C 175.137 175.137 177.566 -2.429 RESID 33 (P): CA 65.285 65.285 64.652 0.633 RESID 33 (P): CB 32.031 32.031 31.599 0.432 RESID 34 (R): N 110.279 110.279 118.604 -8.325 RESID 34 (R): HA 4.492 4.492 4.272 0.220 RESID 34 (R): C 176.844 176.844 176.785 0.059 RESID 34 (R): CA 54.436 54.436 55.754 -1.318 RESID 34 (R): CB 30.584 30.584 30.108 0.476 RESID 34 (R): H 7.257 7.257 7.889 -0.632 RESID 35 (G): N 110.288 110.288 106.483 3.805 RESID 35 (G): C 173.336 173.336 174.102 -0.766 RESID 35 (G): CA 47.030 47.030 44.790 2.240 RESID 35 (G): H 8.589 8.589 7.639 0.950 RESID 36 (E): N 116.838 116.838 118.990 -2.152 RESID 36 (E): HA 4.348 4.348 4.672 -0.324 RESID 36 (E): C 176.915 176.915 175.695 1.220 RESID 36 (E): CA 54.907 54.907 53.974 0.933 RESID 36 (E): CB 30.415 30.415 33.364 -2.949 RESID 36 (E): H 7.769 7.769 8.211 -0.442 RESID 37 (K): N 123.775 123.775 120.171 3.604 RESID 37 (K): HA 4.423 4.423 4.167 0.256 RESID 37 (K): C 176.067 176.067 175.360 0.707 RESID 37 (K): CA 56.901 56.901 57.647 -0.746 RESID 37 (K): CB 33.674 33.674 32.889 0.785 RESID 37 (K): H 8.667 8.667 8.696 -0.029 RESID 38 (L): N 126.658 126.658 124.968 1.690 RESID 38 (L): HA 4.227 4.227 4.972 -0.745 RESID 38 (L): C 174.332 174.332 175.151 -0.819 RESID 38 (L): CA 53.343 53.343 53.702 -0.359 RESID 38 (L): CB 41.651 41.651 43.211 -1.560 RESID 38 (L): H 10.455 10.455 8.810 1.645 RESID 39 (A): N 127.018 127.018 125.926 1.092 RESID 39 (A): HA 5.229 5.229 5.275 -0.046 RESID 39 (A): C 178.694 178.694 176.115 2.579 RESID 39 (A): CA 50.225 50.225 50.397 -0.172 RESID 39 (A): CB 21.349 21.349 20.698 0.651 RESID 39 (A): H 8.773 8.773 8.556 0.217 RESID 40 (L): N 126.771 126.771 122.823 3.948 RESID 40 (L): HA 4.354 4.354 4.625 -0.271 RESID 40 (L): C 178.309 178.309 176.619 1.690 RESID 40 (L): CA 56.845 56.845 55.959 0.886 RESID 40 (L): CB 43.323 43.323 42.948 0.375 RESID 40 (L): H 9.665 9.665 8.642 1.023 RESID 41 (T): N 126.578 126.578 124.321 2.257 RESID 41 (T): HA 4.916 4.916 5.223 -0.307 RESID 41 (T): C 172.547 172.547 173.533 -0.986 RESID 41 (T): CA 63.253 63.253 61.647 1.607 RESID 41 (T): CB 71.832 71.832 70.596 1.236 RESID 41 (T): H 9.802 9.802 9.093 0.709 RESID 42 (Y): N 130.506 130.506 129.031 1.475 RESID 42 (Y): HA 5.102 5.102 4.648 0.454 RESID 42 (Y): CA 53.986 53.986 58.168 -4.182 RESID 42 (Y): CB 39.155 39.155 38.784 0.371 RESID 42 (Y): H 9.428 9.428 9.164 0.264 RESID 43 (P): HA 4.490 4.490 4.428 0.062 RESID 43 (P): CA 63.573 63.573 63.129 0.444 RESID 43 (P): CB 32.644 32.644 32.699 -0.055 RESID 44 (G): N 113.736 113.736 106.461 7.275 RESID 44 (G): C 171.790 171.790 173.491 -1.701 RESID 44 (G): CA 45.716 45.716 45.002 0.714 RESID 44 (G): H 8.337 8.337 7.320 1.017 RESID 45 (R): N 113.899 113.899 118.776 -4.877 RESID 45 (R): HA 4.576 4.576 4.537 0.039 RESID 45 (R): C 175.151 175.151 174.454 0.697 RESID 45 (R): CA 54.165 54.165 54.665 -0.500 RESID 45 (R): CB 33.219 33.219 33.446 -0.227 RESID 45 (R): H 6.463 6.463 7.470 -1.007 RESID 46 (Q): N 119.000 119.000 118.951 0.049 RESID 46 (Q): HA 4.449 4.449 4.560 -0.111 RESID 46 (Q): C 177.282 177.282 176.465 0.817 RESID 46 (Q): CA 56.613 56.613 54.971 1.642 RESID 46 (Q): CB 30.496 30.496 29.830 0.666 RESID 46 (Q): H 8.683 8.683 8.550 0.133 RESID 47 (R): N 113.526 113.526 117.599 -4.073 RESID 47 (R): HA 3.530 3.530 4.076 -0.546 RESID 47 (R): C 174.130 174.130 175.265 -1.135 RESID 47 (R): CA 58.816 58.816 57.186 1.630 RESID 47 (R): CB 29.070 29.070 27.209 1.861 RESID 47 (R): H 9.677 9.677 8.796 0.881 RESID 48 (T): N 114.672 114.672 115.465 -0.793 RESID 48 (T): HA 4.938 4.938 4.762 0.176 RESID 48 (T): CA 59.987 59.987 59.622 0.365 RESID 48 (T): CB 71.947 71.947 70.650 1.297 RESID 48 (T): H 8.104 8.104 7.613 0.491 RESID 49 (P): HA 4.368 4.368 4.633 -0.265 RESID 49 (P): C 175.651 175.651 176.445 -0.794 RESID 49 (P): CA 64.181 64.181 63.009 1.172 RESID 49 (P): CB 32.697 32.697 32.127 0.570 RESID 50 (V): N 122.562 122.562 121.740 0.822 RESID 50 (V): HA 3.947 3.947 4.223 -0.276 RESID 50 (V): C 174.493 174.493 175.969 -1.476 RESID 50 (V): CA 63.811 63.811 61.761 2.050 RESID 50 (V): CB 32.168 32.168 33.452 -1.284 RESID 50 (V): H 8.123 8.123 8.647 -0.524 RESID 51 (T): N 113.549 113.549 118.409 -4.860 RESID 51 (T): HA 5.372 5.372 4.983 0.389 RESID 51 (T): C 174.841 174.841 172.829 2.012 RESID 51 (T): CA 59.196 59.196 60.601 -1.405 RESID 51 (T): CB 72.703 72.703 71.798 0.905 RESID 51 (T): H 7.057 7.057 8.305 -1.248 RESID 52 (V): N 107.374 107.374 120.477 -13.103 RESID 52 (V): HA 5.514 5.514 5.002 0.512 RESID 52 (V): C 175.697 175.697 173.606 2.091 RESID 52 (V): CA 58.472 58.472 60.130 -1.658 RESID 52 (V): CB 34.774 34.774 34.575 0.199 RESID 52 (V): H 8.062 8.062 8.534 -0.472 RESID 53 (S): N 114.662 114.662 122.291 -7.629 RESID 53 (S): HA 4.690 4.690 4.990 -0.300 RESID 53 (S): CA 56.828 56.828 56.000 0.828 RESID 53 (S): CB 64.789 64.789 65.360 -0.571 RESID 53 (S): H 8.681 8.681 9.221 -0.540 RESID 54 (P): HA 4.776 4.776 4.891 -0.115 RESID 54 (P): C 177.724 177.724 176.179 1.545 RESID 54 (P): CA 63.425 63.425 63.146 0.279 RESID 54 (P): CB 32.097 32.097 32.356 -0.259 RESID 55 (L): N 128.655 128.655 121.114 7.541 RESID 55 (L): HA 4.527 4.527 4.624 -0.097 RESID 55 (L): C 178.696 178.696 175.610 3.086 RESID 55 (L): CA 56.246 56.246 54.200 2.046 RESID 55 (L): CB 43.606 43.606 44.752 -1.145 RESID 55 (L): H 8.675 8.675 8.071 0.604 RESID 56 (D): N 126.651 126.651 124.320 2.331 RESID 56 (D): HA 4.709 4.709 4.771 -0.062 RESID 56 (D): C 177.729 177.729 176.837 0.892 RESID 56 (D): CA 53.623 53.623 54.346 -0.723 RESID 56 (D): CB 41.632 41.632 44.387 -2.755 RESID 56 (D): H 9.683 9.683 9.593 0.090 RESID 57 (G): N 109.299 109.299 108.528 0.771 RESID 57 (G): C 174.558 174.558 174.120 0.438 RESID 57 (G): CA 45.955 45.955 44.939 1.016 RESID 57 (G): H 8.157 8.157 8.552 -0.395 RESID 58 (S): N 116.740 116.740 115.814 0.926 RESID 58 (S): HA 4.288 4.288 4.478 -0.190 RESID 58 (S): C 177.252 177.252 176.207 1.045 RESID 58 (S): CA 58.737 58.737 57.281 1.456 RESID 58 (S): CB 64.576 64.576 64.239 0.337 RESID 58 (S): H 8.328 8.328 7.979 0.349 RESID 59 (S): N 119.768 119.768 120.361 -0.593 RESID 59 (S): HA 4.046 4.046 4.215 -0.170 RESID 59 (S): C 176.671 176.671 175.640 1.031 RESID 59 (S): CA 61.691 61.691 59.932 1.759 RESID 59 (S): CB 63.154 63.154 62.951 0.203 RESID 59 (S): H 9.020 9.020 8.849 0.171 RESID 60 (E): N 119.133 119.133 120.650 -1.517 RESID 60 (E): HA 4.186 4.186 4.039 0.147 RESID 60 (E): C 177.435 177.435 177.134 0.301 RESID 60 (E): CA 60.033 60.033 58.425 1.608 RESID 60 (E): CB 28.226 28.226 29.939 -1.713 RESID 60 (E): H 8.832 8.832 7.646 1.186 RESID 61 (Q): N 118.818 118.818 115.341 3.477 RESID 61 (Q): HA 5.177 5.177 5.050 0.127 RESID 61 (Q): C 173.254 173.254 175.188 -1.934 RESID 61 (Q): CA 54.373 54.373 54.958 -0.585 RESID 61 (Q): CB 27.922 27.922 30.207 -2.285 RESID 61 (Q): H 7.648 7.648 7.500 0.148 RESID 62 (A): N 122.562 122.562 122.455 0.107 RESID 62 (A): HA 5.064 5.064 4.606 0.458 RESID 62 (A): C 176.637 176.637 174.983 1.654 RESID 62 (A): CA 51.179 51.179 51.060 0.119 RESID 62 (A): CB 20.595 20.595 21.468 -0.873 RESID 62 (A): H 7.315 7.315 7.085 0.230 RESID 63 (W): N 124.787 124.787 119.240 5.547 RESID 63 (W): HA 4.964 4.964 5.413 -0.449 RESID 63 (W): C 174.351 174.351 175.433 -1.082 RESID 63 (W): CA 55.902 55.902 56.091 -0.189 RESID 63 (W): CB 32.117 32.117 33.911 -1.794 RESID 63 (W): H 9.544 9.544 9.037 0.507 RESID 64 (I): N 122.482 122.482 119.007 3.475 RESID 64 (I): HA 4.694 4.694 4.991 -0.297 RESID 64 (I): C 177.078 177.078 174.118 2.960 RESID 64 (I): CA 61.031 61.031 60.625 0.406 RESID 64 (I): CB 40.369 40.369 41.639 -1.270 RESID 64 (I): H 10.235 10.235 9.349 0.886 RESID 65 (L): N 132.183 132.183 128.557 3.626 RESID 65 (L): HA 5.465 5.465 5.570 -0.105 RESID 65 (L): C 177.048 177.048 174.482 2.566 RESID 65 (L): CA 54.349 54.349 53.626 0.723 RESID 65 (L): CB 42.344 42.344 46.315 -3.971 RESID 65 (L): H 9.432 9.432 9.387 0.045 RESID 66 (R): N 120.807 120.807 125.173 -4.366 RESID 66 (R): HA 4.888 4.888 5.000 -0.112 RESID 66 (R): C 175.275 175.275 174.790 0.485 RESID 66 (R): CA 55.055 55.055 54.551 0.504 RESID 66 (R): CB 32.991 32.991 33.795 -0.805 RESID 66 (R): H 8.491 8.491 8.442 0.049 RESID 67 (S): N 119.709 119.709 118.706 1.003 RESID 67 (S): HA 3.186 3.186 3.324 -0.138 RESID 67 (S): C 174.508 174.508 173.543 0.965 RESID 67 (S): CA 58.521 58.521 58.900 -0.379 RESID 67 (S): CB 62.590 62.590 63.224 -0.634 RESID 67 (S): H 8.557 8.557 8.744 -0.187 RESID 68 (Y): N 131.011 131.011 127.698 3.313 RESID 68 (Y): HA 4.448 4.448 4.648 -0.200 RESID 68 (Y): C 174.687 174.687 174.757 -0.070 RESID 68 (Y): CA 59.765 59.765 58.742 1.023 RESID 68 (Y): CB 38.988 38.988 41.013 -2.025 RESID 68 (Y): H 8.531 8.531 8.624 -0.093 RESID 69 (D): N 117.066 117.066 119.956 -2.890 RESID 69 (D): HA 4.625 4.625 4.814 -0.189 RESID 69 (D): C 176.455 176.455 176.555 -0.100 RESID 69 (D): CA 53.091 53.091 53.858 -0.767 RESID 69 (D): CB 42.147 42.147 42.874 -0.727 RESID 69 (D): H 7.122 7.122 7.650 -0.528 RESID 70 (S): N 122.869 122.869 119.708 3.161 RESID 70 (S): HA 4.270 4.270 4.130 0.140 RESID 70 (S): C 177.010 177.010 176.271 0.739 RESID 70 (S): CA 60.837 60.837 61.913 -1.075 RESID 70 (S): CB 62.722 62.722 63.122 -0.400 RESID 70 (S): H 8.757 8.757 8.829 -0.072 RESID 71 (N): N 119.873 119.873 119.497 0.376 RESID 71 (N): HA 4.571 4.571 4.603 -0.032 RESID 71 (N): C 176.226 176.226 176.130 0.096 RESID 71 (N): CA 55.714 55.714 55.334 0.381 RESID 71 (N): CB 38.641 38.641 38.332 0.309 RESID 71 (N): H 8.342 8.342 8.485 -0.143 RESID 72 (S): N 112.202 112.202 112.672 -0.470 RESID 72 (S): HA 4.567 4.567 4.699 -0.132 RESID 72 (S): C 173.789 173.789 173.578 0.211 RESID 72 (S): CA 57.816 57.816 57.293 0.523 RESID 72 (S): CB 63.935 63.935 63.755 0.180 RESID 72 (S): H 7.560 7.560 7.750 -0.190 RESID 73 (N): N 117.437 117.437 119.906 -2.469 RESID 73 (N): HA 4.534 4.534 4.456 0.078 RESID 73 (N): C 173.647 173.647 174.151 -0.504 RESID 73 (N): CA 54.523 54.523 54.607 -0.084 RESID 73 (N): CB 37.213 37.213 37.035 0.178 RESID 73 (N): H 7.940 7.940 7.894 0.046 RESID 74 (T): N 104.227 104.227 109.271 -5.044 RESID 74 (T): HA 5.477 5.477 5.159 0.318 RESID 74 (T): C 176.824 176.824 173.888 2.936 RESID 74 (T): CA 59.768 59.768 61.560 -1.792 RESID 74 (T): CB 71.985 71.985 69.857 2.128 RESID 74 (T): H 7.737 7.737 7.837 -0.100 RESID 75 (W): N 124.636 124.636 123.435 1.201 RESID 75 (W): HA 5.207 5.207 5.368 -0.161 RESID 75 (W): C 175.876 175.876 176.261 -0.385 RESID 75 (W): CA 57.606 57.606 56.166 1.440 RESID 75 (W): CB 33.516 33.516 33.456 0.060 RESID 75 (W): H 9.442 9.442 9.402 0.040 RESID 76 (T): N 110.544 110.544 114.860 -4.316 RESID 76 (T): HA 5.129 5.129 5.073 0.056 RESID 76 (T): C 174.506 174.506 174.251 0.255 RESID 76 (T): CA 60.561 60.561 61.612 -1.052 RESID 76 (T): CB 71.688 71.688 70.335 1.353 RESID 76 (T): H 9.415 9.415 9.385 0.030 RESID 77 (I): N 121.567 121.567 123.870 -2.303 RESID 77 (I): HA 5.139 5.139 5.176 -0.037 RESID 77 (I): C 176.148 176.148 175.148 1.000 RESID 77 (I): CA 61.708 61.708 59.583 2.125 RESID 77 (I): CB 40.987 40.987 39.776 1.210 RESID 77 (I): H 9.255 9.255 8.415 0.840 RESID 78 (S): N 122.269 122.269 121.707 0.562 RESID 78 (S): HA 5.601 5.601 5.409 0.193 RESID 78 (S): CA 55.835 55.835 55.939 -0.104 RESID 78 (S): CB 65.858 65.858 66.474 -0.616 RESID 78 (S): H 9.226 9.226 8.803 0.423 RESID 79 (P): HA 3.864 3.864 4.089 -0.225 RESID 79 (P): C 178.175 178.175 176.630 1.545 RESID 79 (P): CA 62.884 62.884 62.259 0.625 RESID 79 (P): CB 30.272 30.272 32.117 -1.845 RESID 80 (V): N 121.906 121.906 120.859 1.047 RESID 80 (V): HA 3.581 3.581 3.704 -0.123 RESID 80 (V): C 177.751 177.751 177.378 0.373 RESID 80 (V): CA 66.067 66.067 65.019 1.048 RESID 80 (V): CB 31.485 31.485 31.434 0.051 RESID 80 (V): H 7.328 7.328 8.062 -0.734 RESID 81 (G): N 104.643 104.643 106.120 -1.477 RESID 81 (G): C 174.979 174.979 174.523 0.456 RESID 81 (G): CA 45.088 45.088 45.641 -0.553 RESID 81 (G): H 8.949 8.949 7.475 1.474 RESID 82 (S): N 111.865 111.865 115.922 -4.057 RESID 82 (S): HA 4.646 4.646 4.828 -0.182 RESID 82 (S): CA 55.441 55.441 55.571 -0.130 RESID 82 (S): CB 62.277 62.277 63.761 -1.484 RESID 82 (S): H 6.968 6.968 6.976 -0.008 RESID 83 (P): HA 4.347 4.347 4.565 -0.218 RESID 83 (P): C 176.660 176.660 176.572 0.088 RESID 83 (P): CA 65.203 65.203 64.392 0.811 RESID 83 (P): CB 32.819 32.819 31.830 0.989 RESID 84 (N): N 116.542 116.542 115.259 1.283 RESID 84 (N): HA 5.001 5.001 4.634 0.367 RESID 84 (N): C 175.825 175.825 175.014 0.811 RESID 84 (N): CA 52.891 52.891 53.827 -0.936 RESID 84 (N): CB 38.744 38.744 38.321 0.423 RESID 84 (N): H 8.502 8.502 8.434 0.068 RESID 85 (S): N 114.633 114.633 112.692 1.941 RESID 85 (S): HA 4.624 4.624 4.900 -0.276 RESID 85 (S): C 172.963 172.963 172.483 0.480 RESID 85 (S): CA 59.210 59.210 57.342 1.868 RESID 85 (S): CB 64.697 64.697 66.248 -1.551 RESID 85 (S): H 7.980 7.980 7.720 0.260 RESID 86 (Q): N 119.016 119.016 117.130 1.886 RESID 86 (Q): HA 5.446 5.446 5.594 -0.148 RESID 86 (Q): CA 54.452 54.452 54.641 -0.189 RESID 86 (Q): CB 34.398 34.398 34.454 -0.056 RESID 86 (Q): H 9.399 9.399 8.891 0.508 RESID 87 (I): N 119.691 119.691 119.362 0.329 RESID 87 (I): HA 4.575 4.575 5.222 -0.647 RESID 87 (I): C 176.505 176.505 176.188 0.317 RESID 87 (I): CA 63.494 63.494 58.940 4.554 RESID 87 (I): CB 38.197 38.197 39.047 -0.850 RESID 87 (I): H 8.970 8.970 8.310 0.660 RESID 88 (G): N 118.378 118.378 114.636 3.742 RESID 88 (G): C 171.397 171.397 171.711 -0.314 RESID 88 (G): CA 43.604 43.604 44.982 -1.378 RESID 88 (G): H 9.752 9.752 9.193 0.559 RESID 89 (W): N 122.749 122.749 122.098 0.651 RESID 89 (W): HA 4.598 4.598 5.457 -0.859 RESID 89 (W): C 175.924 175.924 174.795 1.129 RESID 89 (W): CA 56.283 56.283 55.908 0.374 RESID 89 (W): CB 30.086 30.086 32.364 -2.278 RESID 89 (W): H 8.215 8.215 8.199 0.016 RESID 90 (G): N 116.305 116.305 111.099 5.206 RESID 90 (G): C 173.725 173.725 172.460 1.265 RESID 90 (G): CA 45.055 45.055 44.448 0.607 RESID 90 (G): H 8.922 8.922 8.236 0.686 RESID 91 (A): N 123.795 123.795 122.003 1.792 RESID 91 (A): HA 4.243 4.243 4.155 0.088 RESID 91 (A): C 178.510 178.510 178.946 -0.436 RESID 91 (A): CA 53.490 53.490 53.446 0.044 RESID 91 (A): CB 18.409 18.409 18.801 -0.392 RESID 91 (A): H 8.367 8.367 8.164 0.203 RESID 92 (G): N 108.871 108.871 112.745 -3.874 RESID 92 (G): C 174.528 174.528 174.820 -0.292 RESID 92 (G): CA 45.258 45.258 44.717 0.541 RESID 92 (G): H 8.776 8.776 8.614 0.162 RESID 93 (N): N 114.921 114.921 117.939 -3.018 RESID 93 (N): HA 4.449 4.449 4.813 -0.364 RESID 93 (N): C 172.774 172.774 174.025 -1.251 RESID 93 (N): CA 54.973 54.973 54.435 0.538 RESID 93 (N): CB 36.329 36.329 37.002 -0.673 RESID 93 (N): H 8.647 8.647 8.247 0.400 RESID 94 (V): N 112.437 112.437 112.858 -0.421 RESID 94 (V): HA 5.065 5.065 4.688 0.377 RESID 94 (V): CA 56.915 56.915 58.398 -1.483 RESID 94 (V): CB 34.155 34.155 34.142 0.013 RESID 94 (V): H 6.989 6.989 7.482 -0.493 RESID 95 (P): HA 4.928 4.928 4.995 -0.067 RESID 95 (P): C 176.041 176.041 176.078 -0.037 RESID 95 (P): CA 61.201 61.201 62.418 -1.217 RESID 95 (P): CB 30.725 30.725 31.669 -0.944 RESID 96 (V): N 113.564 113.564 116.802 -3.238 RESID 96 (V): HA 4.735 4.735 4.878 -0.143 RESID 96 (V): C 173.656 173.656 174.915 -1.259 RESID 96 (V): CA 58.853 58.853 59.138 -0.285 RESID 96 (V): CB 37.153 37.153 35.451 1.702 RESID 96 (V): H 8.199 8.199 8.927 -0.728 RESID 97 (V): N 122.328 122.328 123.646 -1.318 RESID 97 (V): HA 4.631 4.631 4.621 0.010 RESID 97 (V): C 174.776 174.776 175.676 -0.900 RESID 97 (V): CA 63.657 63.657 63.579 0.078 RESID 97 (V): CB 31.128 31.128 31.919 -0.791 RESID 97 (V): H 8.957 8.957 8.212 0.745 RESID 98 (L): N 130.258 130.258 126.301 3.957 RESID 98 (L): HA 5.050 5.050 4.957 0.093 RESID 98 (L): CA 52.823 52.823 51.590 1.233 RESID 98 (L): CB 46.118 46.118 44.595 1.523 RESID 98 (L): H 9.245 9.245 9.110 0.135 RESID 99 (P): HA 4.779 4.779 4.685 0.094 RESID 99 (P): CA 61.489 61.489 61.722 -0.233 RESID 99 (P): CB 30.454 30.454 31.103 -0.649 RESID 100 (P): HA 3.985 3.985 4.484 -0.499 RESID 100 (P): C 177.309 177.309 175.530 1.779 RESID 100 (P): CA 63.824 63.824 63.339 0.485 RESID 100 (P): CB 32.105 32.105 32.131 -0.026 RESID 101 (N): N 119.284 119.284 125.775 -6.491 RESID 101 (N): HA 4.542 4.542 4.620 -0.078 RESID 101 (N): C 171.920 171.920 173.774 -1.854 RESID 101 (N): CA 53.200 53.200 53.684 -0.484 RESID 101 (N): CB 37.625 37.625 39.354 -1.729 RESID 101 (N): H 7.273 7.273 9.257 -1.984 RESID 102 (N): N 115.674 115.674 116.391 -0.717 RESID 102 (N): HA 3.918 3.918 4.741 -0.823 RESID 102 (N): C 173.264 173.264 174.300 -1.036 RESID 102 (N): CA 54.039 54.039 52.771 1.268 RESID 102 (N): CB 36.982 36.982 37.983 -1.000 RESID 102 (N): H 8.197 8.197 7.727 0.470 RESID 103 (Y): N 118.775 118.775 121.458 -2.683 RESID 103 (Y): HA 4.485 4.485 4.285 0.200 RESID 103 (Y): C 175.248 175.248 174.890 0.358 RESID 103 (Y): CA 57.490 57.490 59.311 -1.821 RESID 103 (Y): CB 37.532 37.532 38.697 -1.165 RESID 103 (Y): H 7.745 7.745 7.684 0.061 RESID 104 (V): N 116.205 116.205 115.711 0.494 RESID 104 (V): HA 4.977 4.977 4.887 0.090 RESID 104 (V): C 174.361 174.361 173.613 0.748 RESID 104 (V): CA 58.251 58.251 59.942 -1.691 RESID 104 (V): CB 35.543 35.543 35.288 0.255 RESID 104 (V): H 7.498 7.498 8.073 -0.575 RESID 105 (W): N 119.557 119.557 119.540 0.017 RESID 105 (W): HA 4.875 4.875 4.993 -0.118 RESID 105 (W): C 175.526 175.526 176.102 -0.576 RESID 105 (W): CA 54.884 54.884 55.312 -0.428 RESID 105 (W): CB 32.539 32.539 32.703 -0.163 RESID 105 (W): H 8.926 8.926 8.977 -0.051 RESID 106 (T): N 120.480 120.480 119.405 1.075 RESID 106 (T): HA 4.966 4.966 4.913 0.053 RESID 106 (T): C 174.177 174.177 173.850 0.327 RESID 106 (T): CA 62.091 62.091 63.944 -1.853 RESID 106 (T): CB 69.649 69.649 69.280 0.369 RESID 106 (T): H 9.525 9.525 9.115 0.410 RESID 107 (L): N 127.146 127.146 129.548 -2.402 RESID 107 (L): HA 4.827 4.827 5.164 -0.337 RESID 107 (L): CA 53.709 53.709 53.567 0.142 RESID 107 (L): CB 41.523 41.523 42.860 -1.337 RESID 107 (L): H 7.591 7.591 8.960 -1.369 RESID 108 (T): N 119.928 119.928 120.482 -0.554 RESID 108 (T): HA 4.411 4.411 4.706 -0.295 RESID 108 (T): C 173.319 173.319 173.361 -0.042 RESID 108 (T): CA 62.243 62.243 61.259 0.984 RESID 108 (T): CB 70.138 70.138 71.566 -1.427 RESID 108 (T): H 8.141 8.141 8.581 -0.440 RESID 109 (L): N 130.557 130.557 127.624 2.933 RESID 109 (L): HA 3.545 3.545 4.043 -0.498 RESID 109 (L): C 175.217 175.217 177.327 -2.110 RESID 109 (L): CA 55.286 55.286 55.615 -0.329 RESID 109 (L): CB 40.606 40.606 42.524 -1.918 RESID 109 (L): H 8.924 8.924 8.645 0.279 RESID 110 (T): N 120.160 120.160 113.700 6.460 RESID 110 (T): HA 4.911 4.911 4.607 0.304 RESID 110 (T): CA 60.141 60.141 60.485 -0.344 RESID 110 (T): CB 72.785 72.785 70.963 1.822 RESID 110 (T): H 7.677 7.677 8.414 -0.737 RESID 111 (S): HA 4.204 4.204 4.291 -0.087 RESID 111 (S): C 174.755 174.755 175.165 -0.410 RESID 111 (S): CA 60.710 60.710 60.429 0.281 RESID 111 (S): CB 62.660 62.660 62.889 -0.229 RESID 112 (G): N 107.313 107.313 106.296 1.017 RESID 112 (G): C 173.023 173.023 173.117 -0.094 RESID 112 (G): CA 44.150 44.150 45.296 -1.146 RESID 112 (G): H 8.249 8.249 7.382 0.867 RESID 113 (G): N 105.618 105.618 108.203 -2.585 RESID 113 (G): C 175.844 175.844 171.804 4.040 RESID 113 (G): CA 42.759 42.759 45.980 -3.221 RESID 113 (G): H 7.444 7.444 7.424 0.020 RESID 114 (Y): N 121.548 121.548 117.504 4.044 RESID 114 (Y): HA 4.852 4.852 5.390 -0.538 RESID 114 (Y): C 175.605 175.605 174.118 1.487 RESID 114 (Y): CA 61.263 61.263 56.899 4.364 RESID 114 (Y): CB 38.933 38.933 43.566 -4.633 RESID 114 (Y): H 9.677 9.677 9.005 0.672 RESID 115 (N): N 123.274 123.274 117.296 5.978 RESID 115 (N): HA 5.098 5.098 5.211 -0.113 RESID 115 (N): C 174.355 174.355 173.326 1.029 RESID 115 (N): CA 51.046 51.046 52.157 -1.111 RESID 115 (N): CB 40.349 40.349 42.729 -2.380 RESID 115 (N): H 9.350 9.350 9.042 0.308 RESID 116 (I): N 130.611 130.611 122.501 8.110 RESID 116 (I): HA 4.239 4.239 4.731 -0.492 RESID 116 (I): C 173.998 173.998 173.943 0.055 RESID 116 (I): CA 62.199 62.199 60.135 2.064 RESID 116 (I): CB 37.100 37.100 38.979 -1.879 RESID 116 (I): H 9.473 9.473 8.545 0.928 RESID 117 (Q): N 121.633 121.633 125.320 -3.687 RESID 117 (Q): HA 5.935 5.935 5.007 0.928 RESID 117 (Q): C 177.902 177.902 175.960 1.942 RESID 117 (Q): CA 53.320 53.320 53.874 -0.554 RESID 117 (Q): CB 37.457 37.457 33.495 3.962 RESID 117 (Q): H 8.781 8.781 8.473 0.308 RESID 118 (D): N 116.836 116.836 120.639 -3.803 RESID 118 (D): HA 4.783 4.783 3.910 0.873 RESID 118 (D): C 178.084 178.084 176.967 1.117 RESID 118 (D): CA 54.770 54.770 56.339 -1.569 RESID 118 (D): CB 40.368 40.368 41.123 -0.755 RESID 118 (D): H 9.330 9.330 8.740 0.590 RESID 119 (G): N 111.037 111.037 108.264 2.773 RESID 119 (G): C 174.196 174.196 175.461 -1.265 RESID 119 (G): CA 46.976 46.976 45.144 1.833 RESID 119 (G): H 8.986 8.986 8.422 0.564 RESID 120 (K): N 114.809 114.809 122.031 -7.222 RESID 120 (K): HA 4.349 4.349 4.470 -0.121 RESID 120 (K): C 175.174 175.174 176.785 -1.611 RESID 120 (K): CA 55.933 55.933 55.247 0.686 RESID 120 (K): CB 32.476 32.476 32.370 0.106 RESID 120 (K): H 7.045 7.045 8.668 -1.623 RESID 121 (R): N 116.291 116.291 114.504 1.787 RESID 121 (R): HA 3.586 3.586 4.071 -0.485 RESID 121 (R): C 175.097 175.097 177.260 -2.163 RESID 121 (R): CA 58.069 58.069 57.143 0.926 RESID 121 (R): CB 26.623 26.623 27.286 -0.663 RESID 121 (R): H 7.683 7.683 7.918 -0.235 RESID 122 (T): N 113.730 113.730 108.842 4.888 RESID 122 (T): HA 4.540 4.540 4.203 0.337 RESID 122 (T): C 175.302 175.302 174.559 0.743 RESID 122 (T): CA 62.871 62.871 64.281 -1.410 RESID 122 (T): CB 71.552 71.552 69.874 1.678 RESID 122 (T): H 11.059 11.059 8.046 3.013 RESID 123 (V): N 118.350 118.350 114.130 4.220 RESID 123 (V): HA 4.810 4.810 4.584 0.226 RESID 123 (V): C 174.730 174.730 173.626 1.104 RESID 123 (V): CA 60.311 60.311 59.581 0.730 RESID 123 (V): CB 37.082 37.082 34.504 2.578 RESID 123 (V): H 8.181 8.181 7.491 0.690 RESID 124 (S): N 113.053 113.053 114.179 -1.126 RESID 124 (S): HA 5.820 5.820 5.201 0.619 RESID 124 (S): C 175.521 175.521 173.635 1.886 RESID 124 (S): CA 58.087 58.087 56.624 1.463 RESID 124 (S): CB 67.405 67.405 65.823 1.582 RESID 124 (S): H 9.138 9.138 8.665 0.473 RESID 125 (W): N 124.900 124.900 124.440 0.460 RESID 125 (W): HA 5.610 5.610 4.995 0.615 RESID 125 (W): C 178.114 178.114 177.350 0.764 RESID 125 (W): CA 55.474 55.474 56.420 -0.946 RESID 125 (W): CB 30.023 30.023 29.173 0.850 RESID 125 (W): H 8.843 8.843 8.290 0.553 RESID 126 (S): N 119.243 119.243 114.185 5.058 RESID 126 (S): HA 5.443 5.443 5.240 0.203 RESID 126 (S): C 171.668 171.668 172.610 -0.942 RESID 126 (S): CA 58.696 58.696 57.356 1.340 RESID 126 (S): CB 66.176 66.176 66.297 -0.121 RESID 126 (S): H 9.835 9.835 9.343 0.492 RESID 127 (L): N 113.708 113.708 118.421 -4.713 RESID 127 (L): HA 5.155 5.155 4.710 0.445 RESID 127 (L): C 176.563 176.563 176.934 -0.371 RESID 127 (L): CA 52.645 52.645 53.581 -0.936 RESID 127 (L): CB 43.696 43.696 45.194 -1.498 RESID 127 (L): H 6.559 6.559 8.280 -1.721 RESID 128 (N): N 121.739 121.739 118.213 3.526 RESID 128 (N): HA 4.689 4.689 4.848 -0.159 RESID 128 (N): C 175.452 175.452 175.399 0.053 RESID 128 (N): CA 56.007 56.007 54.937 1.070 RESID 128 (N): CB 39.291 39.291 39.614 -0.323 RESID 128 (N): H 8.662 8.662 9.068 -0.406 RESID 129 (N): N 119.586 119.586 115.383 4.203 RESID 129 (N): HA 4.997 4.997 4.699 0.298 RESID 129 (N): C 175.900 175.900 174.707 1.193 RESID 129 (N): CA 54.233 54.233 52.761 1.472 RESID 129 (N): CB 41.256 41.256 38.335 2.921 RESID 129 (N): H 10.962 10.962 7.970 2.992 RESID 130 (A): N 128.292 128.292 121.528 6.764 RESID 130 (A): HA 3.570 3.570 4.056 -0.486 RESID 130 (A): C 172.620 172.620 177.733 -5.113 RESID 130 (A): CA 52.639 52.639 53.273 -0.634 RESID 130 (A): CB 16.100 16.100 17.230 -1.130 RESID 130 (A): H 10.629 10.629 8.271 2.358 RESID 131 (T): N 105.584 105.584 111.922 -6.338 RESID 131 (T): HA 4.462 4.462 4.301 0.161 RESID 131 (T): C 173.552 173.552 174.831 -1.279 RESID 131 (T): CA 58.338 58.338 61.694 -3.356 RESID 131 (T): CB 71.569 71.569 70.115 1.454 RESID 131 (T): H 7.092 7.092 8.330 -1.238 RESID 132 (A): N 121.773 121.773 124.433 -2.660 RESID 132 (A): HA 3.749 3.749 4.052 -0.303 RESID 132 (A): C 178.819 178.819 178.405 0.414 RESID 132 (A): CA 54.284 54.284 52.707 1.577 RESID 132 (A): CB 18.227 18.227 18.827 -0.600 RESID 132 (A): H 8.952 8.952 8.288 0.664 RESID 133 (G): N 113.965 113.965 111.954 2.011 RESID 133 (G): C 173.453 173.453 174.149 -0.696 RESID 133 (G): CA 45.166 45.166 44.936 0.230 RESID 133 (G): H 9.016 9.016 8.862 0.154 RESID 134 (E): N 123.460 123.460 121.226 2.234 RESID 134 (E): HA 3.958 3.958 4.430 -0.472 RESID 134 (E): C 176.120 176.120 175.986 0.134 RESID 134 (E): CA 57.399 57.399 55.257 2.142 RESID 134 (E): CB 31.385 31.385 31.294 0.091 RESID 134 (E): H 7.598 7.598 7.612 -0.014 RESID 135 (E): N 122.633 122.633 123.564 -0.931 RESID 135 (E): HA 4.311 4.311 4.372 -0.061 RESID 135 (E): C 176.014 176.014 176.554 -0.540 RESID 135 (E): CA 56.182 56.182 56.702 -0.520 RESID 135 (E): CB 29.453 29.453 30.507 -1.054 RESID 135 (E): H 8.258 8.258 8.562 -0.304 RESID 136 (V): N 123.635 123.635 125.760 -2.125 RESID 136 (V): HA 3.692 3.692 3.853 -0.161 RESID 136 (V): C 173.932 173.932 175.797 -1.865 RESID 136 (V): CA 63.832 63.832 64.127 -0.295 RESID 136 (V): CB 31.864 31.864 32.005 -0.141 RESID 136 (V): H 7.267 7.267 7.740 -0.473 RESID 137 (S): N 118.950 118.950 118.409 0.541 RESID 137 (S): HA 4.887 4.887 4.988 -0.101 RESID 137 (S): C 173.780 173.780 172.897 0.883 RESID 137 (S): CA 57.895 57.895 57.125 0.770 RESID 137 (S): CB 65.027 65.027 66.236 -1.209 RESID 137 (S): H 8.454 8.454 8.528 -0.074 RESID 138 (I): N 123.511 123.511 119.745 3.766 RESID 138 (I): HA 4.248 4.248 5.025 -0.777 RESID 138 (I): C 176.142 176.142 175.497 0.645 RESID 138 (I): CA 60.850 60.850 59.389 1.461 RESID 138 (I): CB 38.595 38.595 41.699 -3.104 RESID 138 (I): H 7.915 7.915 8.466 -0.551 RESID 139 (G): N 115.638 115.638 110.989 4.649 RESID 139 (G): C 171.947 171.947 173.273 -1.326 RESID 139 (G): CA 47.086 47.086 45.401 1.685 RESID 139 (G): H 8.490 8.490 8.397 0.093 RESID 140 (A): N 128.563 128.563 121.218 7.345 RESID 140 (A): HA 4.396 4.396 4.344 0.052 RESID 140 (A): C 177.956 177.956 177.265 0.691 RESID 140 (A): CA 52.646 52.646 54.659 -2.013 RESID 140 (A): CB 19.204 19.204 18.867 0.337 RESID 140 (A): H 8.531 8.531 8.421 0.110 RESID 141 (D): N 120.886 120.886 114.570 6.316 RESID 141 (D): HA 4.598 4.598 4.567 0.031 RESID 141 (D): C 175.411 175.411 174.350 1.061 RESID 141 (D): CA 53.916 53.916 53.657 0.259 RESID 141 (D): CB 40.692 40.692 42.494 -1.802 RESID 141 (D): H 8.507 8.507 7.697 0.810 RESID 142 (A): N 125.604 125.604 123.311 2.293 RESID 142 (A): HA 4.517 4.517 4.639 -0.122 RESID 142 (A): C 177.671 177.671 177.842 -0.171 RESID 142 (A): CA 51.993 51.993 51.500 0.493 RESID 142 (A): CB 21.535 21.535 20.956 0.579 RESID 142 (A): H 7.894 7.894 8.224 -0.330 RESID 143 (T): N 118.085 118.085 118.535 -0.450 RESID 143 (T): HA 3.744 3.744 4.051 -0.307 RESID 143 (T): C 175.464 175.464 175.225 0.239 RESID 143 (T): CA 64.548 64.548 65.061 -0.513 RESID 143 (T): CB 69.305 69.305 69.066 0.239 RESID 143 (T): H 8.268 8.268 8.831 -0.563 RESID 144 (F): N 118.635 118.635 115.090 3.545 RESID 144 (F): HA 4.346 4.346 4.698 -0.352 RESID 144 (F): C 176.209 176.209 174.986 1.223 RESID 144 (F): CA 61.462 61.462 58.028 3.434 RESID 144 (F): CB 39.604 39.604 39.435 0.169 RESID 144 (F): H 8.719 8.719 7.979 0.740 RESID 145 (S): N 113.446 113.446 114.090 -0.644 RESID 145 (S): HA 4.866 4.866 4.224 0.642 RESID 145 (S): C 176.605 176.605 175.959 0.646 RESID 145 (S): CA 59.432 59.432 57.507 1.925 RESID 145 (S): CB 62.167 62.167 63.171 -1.004 RESID 145 (S): H 8.657 8.657 7.220 1.437 RESID 146 (G): N 109.277 109.277 112.576 -3.299 RESID 146 (G): C 174.293 174.293 173.199 1.094 RESID 146 (G): CA 44.940 44.940 45.076 -0.136 RESID 146 (G): H 7.467 7.467 7.969 -0.502 RESID 147 (R): N 122.863 122.863 117.510 5.353 RESID 147 (R): HA 5.441 5.441 4.865 0.576 RESID 147 (R): C 173.849 173.849 173.626 0.223 RESID 147 (R): CA 52.227 52.227 54.267 -2.040 RESID 147 (R): CB 32.597 32.597 31.848 0.749 RESID 147 (R): H 7.556 7.556 7.432 0.124 RESID 148 (W): N 118.465 118.465 120.230 -1.765 RESID 148 (W): HA 4.846 4.846 5.051 -0.205 RESID 148 (W): C 174.353 174.353 174.128 0.225 RESID 148 (W): CA 55.662 55.662 57.009 -1.347 RESID 148 (W): CB 31.999 31.999 33.285 -1.286 RESID 148 (W): H 8.709 8.709 9.201 -0.492 RESID 149 (V): N 125.852 125.852 118.295 7.557 RESID 149 (V): HA 4.143 4.143 4.576 -0.433 RESID 149 (V): C 173.613 173.613 173.372 0.241 RESID 149 (V): CA 61.740 61.740 59.880 1.860 RESID 149 (V): CB 32.383 32.383 35.179 -2.796 RESID 149 (V): H 9.700 9.700 8.793 0.907 RESID 150 (I): N 125.140 125.140 128.060 -2.920 RESID 150 (I): HA 4.862 4.862 5.133 -0.271 RESID 150 (I): C 175.661 175.661 174.913 0.748 RESID 150 (I): CA 60.821 60.821 59.411 1.409 RESID 150 (I): CB 38.820 38.820 39.946 -1.126 RESID 150 (I): H 7.747 7.747 7.991 -0.244 RESID 151 (E): N 126.762 126.762 128.250 -1.488 RESID 151 (E): HA 4.880 4.880 4.851 0.029 RESID 151 (E): C 174.424 174.424 174.735 -0.311 RESID 151 (E): CA 54.796 54.796 53.838 0.958 RESID 151 (E): CB 34.251 34.251 33.980 0.271 RESID 151 (E): H 8.892 8.892 8.792 0.100 RESID 152 (K): N 126.299 126.299 122.283 4.016 RESID 152 (K): HA 3.861 3.861 3.792 0.069 RESID 152 (K): C 176.282 176.282 176.605 -0.323 RESID 152 (K): CA 57.505 57.505 56.869 0.636 RESID 152 (K): CB 33.336 33.336 32.584 0.752 RESID 152 (K): H 8.640 8.640 8.313 0.327 N HA C CA CB H RESID 8 (H): ----- 0.506 ----- -2.060 2.952 ----- RESID 9 (H): ----- -0.287 ----- 0.573 -0.579 ----- RESID 10 (H): 3.854 -0.036 -0.310 -0.542 -0.661 0.381 RESID 11 (S): 4.296 -0.068 0.561 0.792 -0.371 0.306 RESID 12 (G): 2.235 ----- 1.676 0.114 ----- 0.649 RESID 13 (D): 2.204 -0.195 0.988 -0.056 -0.095 -0.260 RESID 14 (S): 1.790 0.005 ----- -0.447 -0.184 0.662 RESID 15 (P): ----- 0.004 0.314 0.220 -0.045 ----- RESID 16 (A): 1.047 -0.153 1.102 0.520 0.069 0.070 RESID 17 (V): 2.168 -0.197 1.352 0.002 -1.137 0.581 RESID 18 (T): -1.125 -0.120 -0.365 -0.284 0.747 -0.220 RESID 19 (L): 6.079 0.315 0.058 -0.307 1.968 -0.204 RESID 20 (S): -0.487 0.042 0.866 -0.798 -0.443 -0.875 RESID 21 (A): 1.208 -0.314 0.259 1.515 -0.062 0.417 RESID 22 (G): -1.132 ----- -1.339 0.256 ----- -0.472 RESID 23 (N): 0.658 0.291 0.620 -0.948 -0.582 -0.339 RESID 24 (Y): -0.795 0.091 1.211 0.866 0.168 0.952 RESID 25 (I): 2.306 0.065 1.143 0.843 -0.444 -0.030 RESID 26 (I): 1.473 -0.247 -0.111 0.267 1.045 0.664 RESID 27 (Y): -2.728 0.603 0.652 -0.241 0.605 0.286 RESID 28 (N): 2.406 -0.645 -1.787 2.928 1.295 0.004 RESID 29 (R): -6.132 -0.239 -3.897 1.143 0.233 -0.462 RESID 30 (V): 0.800 0.193 0.289 -1.444 -2.167 1.398 RESID 31 (L): 11.026 0.460 2.982 -1.385 4.145 1.226 RESID 32 (S): 1.458 0.370 ----- 0.265 -2.160 0.766 RESID 33 (P): ----- -0.573 -2.429 0.633 0.432 ----- RESID 34 (R): -8.325 0.220 0.059 -1.318 0.476 -0.632 RESID 35 (G): 3.805 ----- -0.766 2.240 ----- 0.950 RESID 36 (E): -2.152 -0.324 1.220 0.933 -2.949 -0.442 RESID 37 (K): 3.604 0.256 0.707 -0.746 0.785 -0.029 RESID 38 (L): 1.690 -0.745 -0.819 -0.359 -1.560 1.645 RESID 39 (A): 1.092 -0.046 2.579 -0.172 0.651 0.217 RESID 40 (L): 3.948 -0.271 1.690 0.886 0.375 1.023 RESID 41 (T): 2.257 -0.307 -0.986 1.607 1.236 0.709 RESID 42 (Y): 1.475 0.454 ----- -4.182 0.371 0.264 RESID 43 (P): ----- 0.062 ----- 0.444 -0.055 ----- RESID 44 (G): 7.275 ----- -1.701 0.714 ----- 1.017 RESID 45 (R): -4.877 0.039 0.697 -0.500 -0.227 -1.007 RESID 46 (Q): 0.049 -0.111 0.817 1.642 0.666 0.133 RESID 47 (R): -4.073 -0.546 -1.135 1.630 1.861 0.881 RESID 48 (T): -0.793 0.176 ----- 0.365 1.297 0.491 RESID 49 (P): ----- -0.265 -0.794 1.172 0.570 ----- RESID 50 (V): 0.822 -0.276 -1.476 2.050 -1.284 -0.524 RESID 51 (T): -4.860 0.389 2.012 -1.405 0.905 -1.248 RESID 52 (V): -13.103 0.512 2.091 -1.658 0.199 -0.472 RESID 53 (S): -7.629 -0.300 ----- 0.828 -0.571 -0.540 RESID 54 (P): ----- -0.115 1.545 0.279 -0.259 ----- RESID 55 (L): 7.541 -0.097 3.086 2.046 -1.145 0.604 RESID 56 (D): 2.331 -0.062 0.892 -0.723 -2.755 0.090 RESID 57 (G): 0.771 ----- 0.438 1.016 ----- -0.395 RESID 58 (S): 0.926 -0.190 1.045 1.456 0.337 0.349 RESID 59 (S): -0.593 -0.170 1.031 1.759 0.203 0.171 RESID 60 (E): -1.517 0.147 0.301 1.608 -1.713 1.186 RESID 61 (Q): 3.477 0.127 -1.934 -0.585 -2.285 0.148 RESID 62 (A): 0.107 0.458 1.654 0.119 -0.873 0.230 RESID 63 (W): 5.547 -0.449 -1.082 -0.189 -1.794 0.507 RESID 64 (I): 3.475 -0.297 2.960 0.406 -1.270 0.886 RESID 65 (L): 3.626 -0.105 2.566 0.723 -3.971 0.045 RESID 66 (R): -4.366 -0.112 0.485 0.504 -0.805 0.049 RESID 67 (S): 1.003 -0.138 0.965 -0.379 -0.634 -0.187 RESID 68 (Y): 3.313 -0.200 -0.070 1.023 -2.025 -0.093 RESID 69 (D): -2.890 -0.189 -0.100 -0.767 -0.727 -0.528 RESID 70 (S): 3.161 0.140 0.739 -1.075 -0.400 -0.072 RESID 71 (N): 0.376 -0.032 0.096 0.381 0.309 -0.143 RESID 72 (S): -0.470 -0.132 0.211 0.523 0.180 -0.190 RESID 73 (N): -2.469 0.078 -0.504 -0.084 0.178 0.046 RESID 74 (T): -5.044 0.318 2.936 -1.792 2.128 -0.100 RESID 75 (W): 1.201 -0.161 -0.385 1.440 0.060 0.040 RESID 76 (T): -4.316 0.056 0.255 -1.052 1.353 0.030 RESID 77 (I): -2.303 -0.037 1.000 2.125 1.210 0.840 RESID 78 (S): 0.562 0.193 ----- -0.104 -0.616 0.423 RESID 79 (P): ----- -0.225 1.545 0.625 -1.845 ----- RESID 80 (V): 1.047 -0.123 0.373 1.048 0.051 -0.734 RESID 81 (G): -1.477 ----- 0.456 -0.553 ----- 1.474 RESID 82 (S): -4.057 -0.182 ----- -0.130 -1.484 -0.008 RESID 83 (P): ----- -0.218 0.088 0.811 0.989 ----- RESID 84 (N): 1.283 0.367 0.811 -0.936 0.423 0.068 RESID 85 (S): 1.941 -0.276 0.480 1.868 -1.551 0.260 RESID 86 (Q): 1.886 -0.148 ----- -0.189 -0.056 0.508 RESID 87 (I): 0.329 -0.647 0.317 4.554 -0.850 0.660 RESID 88 (G): 3.742 ----- -0.314 -1.378 ----- 0.559 RESID 89 (W): 0.651 -0.859 1.129 0.374 -2.278 0.016 RESID 90 (G): 5.206 ----- 1.265 0.607 ----- 0.686 RESID 91 (A): 1.792 0.088 -0.436 0.044 -0.392 0.203 RESID 92 (G): -3.874 ----- -0.292 0.541 ----- 0.162 RESID 93 (N): -3.018 -0.364 -1.251 0.538 -0.673 0.400 RESID 94 (V): -0.421 0.377 ----- -1.483 0.013 -0.493 RESID 95 (P): ----- -0.067 -0.037 -1.217 -0.944 ----- RESID 96 (V): -3.238 -0.143 -1.259 -0.285 1.702 -0.728 RESID 97 (V): -1.318 0.010 -0.900 0.078 -0.791 0.745 RESID 98 (L): 3.957 0.093 ----- 1.233 1.523 0.135 RESID 99 (P): ----- 0.094 ----- -0.233 -0.649 ----- RESID 100 (P): ----- -0.499 1.779 0.485 -0.026 ----- RESID 101 (N): -6.491 -0.078 -1.854 -0.484 -1.729 -1.984 RESID 102 (N): -0.717 -0.823 -1.036 1.268 -1.000 0.470 RESID 103 (Y): -2.683 0.200 0.358 -1.821 -1.165 0.061 RESID 104 (V): 0.494 0.090 0.748 -1.691 0.255 -0.575 RESID 105 (W): 0.017 -0.118 -0.576 -0.428 -0.163 -0.051 RESID 106 (T): 1.075 0.053 0.327 -1.853 0.369 0.410 RESID 107 (L): -2.402 -0.337 ----- 0.142 -1.337 -1.369 RESID 108 (T): -0.554 -0.295 -0.042 0.984 -1.427 -0.440 RESID 109 (L): 2.933 -0.498 -2.110 -0.329 -1.918 0.279 RESID 110 (T): 6.460 0.304 ----- -0.344 1.822 -0.737 RESID 111 (S): ----- -0.087 -0.410 0.281 -0.229 ----- RESID 112 (G): 1.017 ----- -0.094 -1.146 ----- 0.867 RESID 113 (G): -2.585 ----- 4.040 -3.221 ----- 0.020 RESID 114 (Y): 4.044 -0.538 1.487 4.364 -4.633 0.672 RESID 115 (N): 5.978 -0.113 1.029 -1.111 -2.380 0.308 RESID 116 (I): 8.110 -0.492 0.055 2.064 -1.879 0.928 RESID 117 (Q): -3.687 0.928 1.942 -0.554 3.962 0.308 RESID 118 (D): -3.803 0.873 1.117 -1.569 -0.755 0.590 RESID 119 (G): 2.773 ----- -1.265 1.833 ----- 0.564 RESID 120 (K): -7.222 -0.121 -1.611 0.686 0.106 -1.623 RESID 121 (R): 1.787 -0.485 -2.163 0.926 -0.663 -0.235 RESID 122 (T): 4.888 0.337 0.743 -1.410 1.678 3.013 RESID 123 (V): 4.220 0.226 1.104 0.730 2.578 0.690 RESID 124 (S): -1.126 0.619 1.886 1.463 1.582 0.473 RESID 125 (W): 0.460 0.615 0.764 -0.946 0.850 0.553 RESID 126 (S): 5.058 0.203 -0.942 1.340 -0.121 0.492 RESID 127 (L): -4.713 0.445 -0.371 -0.936 -1.498 -1.721 RESID 128 (N): 3.526 -0.159 0.053 1.070 -0.323 -0.406 RESID 129 (N): 4.203 0.298 1.193 1.472 2.921 2.992 RESID 130 (A): 6.764 -0.486 -5.113 -0.634 -1.130 2.358 RESID 131 (T): -6.338 0.161 -1.279 -3.356 1.454 -1.238 RESID 132 (A): -2.660 -0.303 0.414 1.577 -0.600 0.664 RESID 133 (G): 2.011 ----- -0.696 0.230 ----- 0.154 RESID 134 (E): 2.234 -0.472 0.134 2.142 0.091 -0.014 RESID 135 (E): -0.931 -0.061 -0.540 -0.520 -1.054 -0.304 RESID 136 (V): -2.125 -0.161 -1.865 -0.295 -0.141 -0.473 RESID 137 (S): 0.541 -0.101 0.883 0.770 -1.209 -0.074 RESID 138 (I): 3.766 -0.777 0.645 1.461 -3.104 -0.551 RESID 139 (G): 4.649 ----- -1.326 1.685 ----- 0.093 RESID 140 (A): 7.345 0.052 0.691 -2.013 0.337 0.110 RESID 141 (D): 6.316 0.031 1.061 0.259 -1.802 0.810 RESID 142 (A): 2.293 -0.122 -0.171 0.493 0.579 -0.330 RESID 143 (T): -0.450 -0.307 0.239 -0.513 0.239 -0.563 RESID 144 (F): 3.545 -0.352 1.223 3.434 0.169 0.740 RESID 145 (S): -0.644 0.642 0.646 1.925 -1.004 1.437 RESID 146 (G): -3.299 ----- 1.094 -0.136 ----- -0.502 RESID 147 (R): 5.353 0.576 0.223 -2.040 0.749 0.124 RESID 148 (W): -1.765 -0.205 0.225 -1.347 -1.286 -0.492 RESID 149 (V): 7.557 -0.433 0.241 1.860 -2.796 0.907 RESID 150 (I): -2.920 -0.271 0.748 1.409 -1.126 -0.244 RESID 151 (E): -1.488 0.029 -0.311 0.958 0.271 0.100 RESID 152 (K): 4.016 0.069 -0.323 0.636 0.752 0.327 DATA CS_STAT_INFO N RMS: 3.842 ppm Count: 132 Average Difference: -0.648 +/- 3.801 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 162 Average Difference: 0.027 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 129 Average Difference: -0.241 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 146 Average Difference: -0.189 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 130 Average Difference: 0.234 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.773 ppm Count: 132 Average Difference: -0.177 +/- 0.756 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.356 -2.062 RESID 8 (H): HA 4.622 4.622 4.398 0.224 RESID 8 (H): CA 55.661 55.661 57.691 -2.030 RESID 8 (H): CB 29.880 29.880 30.302 -0.423 RESID 9 (H): HA 4.646 4.646 4.586 0.060 RESID 9 (H): CA 55.684 55.684 56.226 -0.542 RESID 9 (H): CB 29.831 29.831 32.189 -2.358 RESID 10 (H): N 120.811 120.811 117.791 3.020 RESID 10 (H): HA 4.680 4.680 4.734 -0.055 RESID 10 (H): C 174.875 174.875 174.245 0.630 RESID 10 (H): CA 55.746 55.746 54.524 1.222 RESID 10 (H): CB 29.889 29.889 32.608 -2.719 RESID 10 (H): H 8.583 8.583 7.860 0.723 RESID 11 (S): N 118.009 118.009 114.886 3.123 RESID 11 (S): HA 4.424 4.424 3.897 0.527 RESID 11 (S): C 174.962 174.962 174.065 0.897 RESID 11 (S): CA 58.660 58.660 59.388 -0.728 RESID 11 (S): CB 63.822 63.822 61.940 1.882 RESID 11 (S): H 8.438 8.438 8.278 0.160 RESID 12 (G): N 111.011 111.011 105.905 5.106 RESID 12 (G): C 173.907 173.907 173.553 0.354 RESID 12 (G): CA 45.421 45.421 46.243 -0.822 RESID 12 (G): H 8.433 8.433 7.875 0.558 RESID 13 (D): N 120.291 120.291 119.407 0.884 RESID 13 (D): HA 4.662 4.662 4.672 -0.010 RESID 13 (D): C 176.115 176.115 175.820 0.295 RESID 13 (D): CA 54.303 54.303 53.263 1.040 RESID 13 (D): CB 41.465 41.465 41.774 -0.309 RESID 13 (D): H 8.153 8.153 8.284 -0.131 RESID 14 (S): N 116.987 116.987 115.707 1.280 RESID 14 (S): HA 4.754 4.754 4.522 0.232 RESID 14 (S): CA 56.469 56.469 57.277 -0.808 RESID 14 (S): CB 63.553 63.553 63.331 0.222 RESID 14 (S): H 8.210 8.210 7.826 0.384 RESID 15 (P): HA 4.442 4.442 4.374 0.068 RESID 15 (P): C 176.424 176.424 175.860 0.564 RESID 15 (P): CA 63.233 63.233 63.259 -0.026 RESID 15 (P): CB 32.148 32.148 31.978 0.170 RESID 16 (A): N 124.219 124.219 124.764 -0.545 RESID 16 (A): HA 4.350 4.350 4.461 -0.111 RESID 16 (A): C 177.552 177.552 177.108 0.444 RESID 16 (A): CA 52.433 52.433 51.894 0.539 RESID 16 (A): CB 19.319 19.319 19.018 0.301 RESID 16 (A): H 8.284 8.284 8.521 -0.237 RESID 17 (V): N 119.504 119.504 118.393 1.111 RESID 17 (V): HA 4.249 4.249 4.136 0.113 RESID 17 (V): C 176.322 176.322 175.780 0.542 RESID 17 (V): CA 62.278 62.278 63.291 -1.013 RESID 17 (V): CB 32.957 32.957 32.783 0.174 RESID 17 (V): H 8.046 8.046 7.729 0.317 RESID 18 (T): N 118.186 118.186 121.101 -2.915 RESID 18 (T): HA 4.473 4.473 4.466 0.007 RESID 18 (T): C 174.248 174.248 174.296 -0.048 RESID 18 (T): CA 61.565 61.565 61.919 -0.354 RESID 18 (T): CB 70.165 70.165 69.253 0.912 RESID 18 (T): H 8.276 8.276 8.479 -0.203 RESID 19 (L): N 125.265 125.265 119.497 5.768 RESID 19 (L): HA 4.293 4.293 3.957 0.336 RESID 19 (L): C 175.689 175.689 175.368 0.321 RESID 19 (L): CA 55.427 55.427 55.598 -0.171 RESID 19 (L): CB 43.279 43.279 41.180 2.099 RESID 19 (L): H 8.091 8.091 8.230 -0.139 RESID 20 (S): N 114.622 114.622 115.835 -1.213 RESID 20 (S): HA 4.947 4.947 4.850 0.097 RESID 20 (S): C 174.220 174.220 173.128 1.092 RESID 20 (S): CA 56.583 56.583 57.197 -0.614 RESID 20 (S): CB 65.653 65.653 66.171 -0.518 RESID 20 (S): H 7.316 7.316 7.926 -0.610 RESID 21 (A): N 125.517 125.517 123.767 1.750 RESID 21 (A): HA 4.668 4.668 4.839 -0.171 RESID 21 (A): C 177.960 177.960 177.552 0.408 RESID 21 (A): CA 54.010 54.010 52.418 1.592 RESID 21 (A): CB 19.225 19.225 19.353 -0.128 RESID 21 (A): H 8.993 8.993 8.447 0.546 RESID 22 (G): N 109.543 109.543 112.603 -3.060 RESID 22 (G): C 170.422 170.422 172.085 -1.663 RESID 22 (G): CA 45.381 45.381 45.041 0.340 RESID 22 (G): H 8.411 8.411 8.950 -0.539 RESID 23 (N): N 119.649 119.649 120.016 -0.367 RESID 23 (N): HA 5.887 5.887 5.690 0.197 RESID 23 (N): C 175.207 175.207 174.664 0.543 RESID 23 (N): CA 51.821 51.821 52.731 -0.910 RESID 23 (N): CB 38.755 38.755 39.610 -0.855 RESID 23 (N): H 8.092 8.092 8.411 -0.319 RESID 24 (Y): N 120.889 120.889 121.950 -1.061 RESID 24 (Y): HA 5.255 5.255 5.182 0.073 RESID 24 (Y): C 175.667 175.667 174.441 1.226 RESID 24 (Y): CA 58.113 58.113 57.252 0.862 RESID 24 (Y): CB 43.826 43.826 43.620 0.206 RESID 24 (Y): H 9.914 9.914 8.896 1.018 RESID 25 (I): N 115.978 115.978 113.242 2.736 RESID 25 (I): HA 5.086 5.086 5.047 0.039 RESID 25 (I): C 175.200 175.200 174.049 1.151 RESID 25 (I): CA 60.545 60.545 59.703 0.842 RESID 25 (I): CB 41.122 41.122 41.979 -0.857 RESID 25 (I): H 9.216 9.216 9.249 -0.033 RESID 26 (I): N 123.957 123.957 121.900 2.057 RESID 26 (I): HA 4.976 4.976 5.286 -0.310 RESID 26 (I): C 174.810 174.810 174.973 -0.163 RESID 26 (I): CA 60.609 60.609 60.060 0.549 RESID 26 (I): CB 41.122 41.122 40.565 0.557 RESID 26 (I): H 9.559 9.559 8.940 0.619 RESID 27 (Y): N 121.371 121.371 123.491 -2.120 RESID 27 (Y): HA 6.190 6.190 5.541 0.649 RESID 27 (Y): C 173.963 173.963 173.487 0.476 RESID 27 (Y): CA 54.669 54.669 55.082 -0.413 RESID 27 (Y): CB 41.698 41.698 40.969 0.729 RESID 27 (Y): H 9.378 9.378 9.018 0.360 RESID 28 (N): N 121.991 121.991 120.237 1.754 RESID 28 (N): HA 3.768 3.768 4.023 -0.255 RESID 28 (N): C 174.352 174.352 176.077 -1.725 RESID 28 (N): CA 55.120 55.120 53.110 2.010 RESID 28 (N): CB 41.446 41.446 39.819 1.627 RESID 28 (N): H 8.466 8.466 8.426 0.040 RESID 29 (R): N 121.103 121.103 126.946 -5.843 RESID 29 (R): HA 3.861 3.861 4.089 -0.228 RESID 29 (R): C 173.635 173.635 177.516 -3.881 RESID 29 (R): CA 59.293 59.293 58.431 0.862 RESID 29 (R): CB 30.399 30.399 30.180 0.218 RESID 29 (R): H 7.756 7.756 8.238 -0.482 RESID 30 (V): N 118.412 118.412 117.380 1.032 RESID 30 (V): HA 3.944 3.944 3.828 0.116 RESID 30 (V): C 176.199 176.199 176.363 -0.164 RESID 30 (V): CA 62.577 62.577 64.077 -1.500 RESID 30 (V): CB 30.222 30.222 32.152 -1.930 RESID 30 (V): H 8.976 8.976 7.682 1.294 RESID 31 (L): N 125.418 125.418 116.554 8.864 RESID 31 (L): HA 4.485 4.485 4.039 0.446 RESID 31 (L): C 179.123 179.123 175.881 3.242 RESID 31 (L): CA 54.025 54.025 55.707 -1.682 RESID 31 (L): CB 45.581 45.581 41.970 3.611 RESID 31 (L): H 8.856 8.856 7.518 1.338 RESID 32 (S): N 116.890 116.890 115.992 0.898 RESID 32 (S): HA 5.365 5.365 4.885 0.480 RESID 32 (S): CA 57.269 57.269 55.266 2.003 RESID 32 (S): CB 62.213 62.213 64.245 -2.031 RESID 32 (S): H 9.307 9.307 8.023 1.284 RESID 33 (P): HA 3.880 3.880 4.354 -0.474 RESID 33 (P): C 175.137 175.137 177.613 -2.476 RESID 33 (P): CA 65.285 65.285 64.368 0.917 RESID 33 (P): CB 32.031 32.031 31.670 0.361 RESID 34 (R): N 110.279 110.279 119.018 -8.739 RESID 34 (R): HA 4.492 4.492 4.220 0.272 RESID 34 (R): C 176.844 176.844 177.265 -0.421 RESID 34 (R): CA 54.436 54.436 55.989 -1.553 RESID 34 (R): CB 30.584 30.584 30.391 0.193 RESID 34 (R): H 7.257 7.257 7.746 -0.489 RESID 35 (G): N 110.288 110.288 106.151 4.137 RESID 35 (G): C 173.336 173.336 173.821 -0.485 RESID 35 (G): CA 47.030 47.030 44.833 2.197 RESID 35 (G): H 8.589 8.589 7.839 0.750 RESID 36 (E): N 116.838 116.838 119.255 -2.417 RESID 36 (E): HA 4.348 4.348 4.615 -0.267 RESID 36 (E): C 176.915 176.915 174.973 1.942 RESID 36 (E): CA 54.907 54.907 54.541 0.366 RESID 36 (E): CB 30.415 30.415 32.507 -2.092 RESID 36 (E): H 7.769 7.769 7.738 0.031 RESID 37 (K): N 123.775 123.775 122.596 1.179 RESID 37 (K): HA 4.423 4.423 4.178 0.245 RESID 37 (K): C 176.067 176.067 175.876 0.191 RESID 37 (K): CA 56.901 56.901 57.243 -0.342 RESID 37 (K): CB 33.674 33.674 33.096 0.578 RESID 37 (K): H 8.667 8.667 8.626 0.041 RESID 38 (L): N 126.658 126.658 124.850 1.808 RESID 38 (L): HA 4.227 4.227 5.090 -0.863 RESID 38 (L): C 174.332 174.332 175.811 -1.479 RESID 38 (L): CA 53.343 53.343 53.574 -0.231 RESID 38 (L): CB 41.651 41.651 41.748 -0.097 RESID 38 (L): H 10.455 10.455 8.846 1.609 RESID 39 (A): N 127.018 127.018 124.567 2.451 RESID 39 (A): HA 5.229 5.229 5.204 0.025 RESID 39 (A): C 178.694 178.694 176.433 2.261 RESID 39 (A): CA 50.225 50.225 50.694 -0.469 RESID 39 (A): CB 21.349 21.349 20.842 0.507 RESID 39 (A): H 8.773 8.773 8.217 0.556 RESID 40 (L): N 126.771 126.771 123.191 3.580 RESID 40 (L): HA 4.354 4.354 4.576 -0.222 RESID 40 (L): C 178.309 178.309 176.614 1.695 RESID 40 (L): CA 56.845 56.845 56.102 0.744 RESID 40 (L): CB 43.323 43.323 42.898 0.425 RESID 40 (L): H 9.665 9.665 8.831 0.834 RESID 41 (T): N 126.578 126.578 124.486 2.092 RESID 41 (T): HA 4.916 4.916 5.200 -0.284 RESID 41 (T): C 172.547 172.547 173.490 -0.943 RESID 41 (T): CA 63.253 63.253 61.363 1.890 RESID 41 (T): CB 71.832 71.832 70.628 1.204 RESID 41 (T): H 9.802 9.802 9.114 0.688 RESID 42 (Y): N 130.506 130.506 129.474 1.032 RESID 42 (Y): HA 5.102 5.102 4.544 0.558 RESID 42 (Y): CA 53.986 53.986 57.619 -3.633 RESID 42 (Y): CB 39.155 39.155 39.212 -0.057 RESID 42 (Y): H 9.428 9.428 8.674 0.754 RESID 43 (P): HA 4.490 4.490 4.439 0.051 RESID 43 (P): CA 63.573 63.573 63.055 0.518 RESID 43 (P): CB 32.644 32.644 32.690 -0.046 RESID 44 (G): N 113.736 113.736 106.777 6.959 RESID 44 (G): C 171.790 171.790 173.582 -1.792 RESID 44 (G): CA 45.716 45.716 45.219 0.497 RESID 44 (G): H 8.337 8.337 8.148 0.189 RESID 45 (R): N 113.899 113.899 116.606 -2.707 RESID 45 (R): HA 4.576 4.576 4.576 0.000 RESID 45 (R): C 175.151 175.151 173.533 1.618 RESID 45 (R): CA 54.165 54.165 54.291 -0.126 RESID 45 (R): CB 33.219 33.219 31.393 1.826 RESID 45 (R): H 6.463 6.463 7.557 -1.094 RESID 46 (Q): N 119.000 119.000 117.252 1.748 RESID 46 (Q): HA 4.449 4.449 4.513 -0.064 RESID 46 (Q): C 177.282 177.282 176.068 1.214 RESID 46 (Q): CA 56.613 56.613 54.755 1.858 RESID 46 (Q): CB 30.496 30.496 30.117 0.379 RESID 46 (Q): H 8.683 8.683 8.403 0.280 RESID 47 (R): N 113.526 113.526 120.305 -6.779 RESID 47 (R): HA 3.530 3.530 3.988 -0.458 RESID 47 (R): C 174.130 174.130 174.838 -0.708 RESID 47 (R): CA 58.816 58.816 57.323 1.493 RESID 47 (R): CB 29.070 29.070 28.568 0.502 RESID 47 (R): H 9.677 9.677 8.762 0.915 RESID 48 (T): N 114.672 114.672 114.948 -0.276 RESID 48 (T): HA 4.938 4.938 4.712 0.226 RESID 48 (T): CA 59.987 59.987 60.414 -0.427 RESID 48 (T): CB 71.947 71.947 71.467 0.480 RESID 48 (T): H 8.104 8.104 7.525 0.579 RESID 49 (P): HA 4.368 4.368 4.644 -0.276 RESID 49 (P): C 175.651 175.651 176.200 -0.549 RESID 49 (P): CA 64.181 64.181 62.851 1.330 RESID 49 (P): CB 32.697 32.697 32.340 0.357 RESID 50 (V): N 122.562 122.562 119.069 3.493 RESID 50 (V): HA 3.947 3.947 4.238 -0.291 RESID 50 (V): C 174.493 174.493 175.518 -1.025 RESID 50 (V): CA 63.811 63.811 60.407 3.404 RESID 50 (V): CB 32.168 32.168 34.198 -2.030 RESID 50 (V): H 8.123 8.123 8.412 -0.289 RESID 51 (T): N 113.549 113.549 118.656 -5.107 RESID 51 (T): HA 5.372 5.372 5.004 0.368 RESID 51 (T): C 174.841 174.841 173.327 1.514 RESID 51 (T): CA 59.196 59.196 60.672 -1.476 RESID 51 (T): CB 72.703 72.703 72.040 0.663 RESID 51 (T): H 7.057 7.057 8.167 -1.110 RESID 52 (V): N 107.374 107.374 115.232 -7.858 RESID 52 (V): HA 5.514 5.514 5.336 0.178 RESID 52 (V): C 175.697 175.697 173.938 1.759 RESID 52 (V): CA 58.472 58.472 59.289 -0.817 RESID 52 (V): CB 34.774 34.774 34.652 0.122 RESID 52 (V): H 8.062 8.062 8.550 -0.488 RESID 53 (S): N 114.662 114.662 116.452 -1.790 RESID 53 (S): HA 4.690 4.690 4.965 -0.275 RESID 53 (S): CA 56.828 56.828 56.123 0.705 RESID 53 (S): CB 64.789 64.789 65.995 -1.206 RESID 53 (S): H 8.681 8.681 8.697 -0.016 RESID 54 (P): HA 4.776 4.776 4.677 0.099 RESID 54 (P): C 177.724 177.724 176.250 1.474 RESID 54 (P): CA 63.425 63.425 63.165 0.260 RESID 54 (P): CB 32.097 32.097 32.022 0.075 RESID 55 (L): N 128.655 128.655 126.701 1.954 RESID 55 (L): HA 4.527 4.527 4.384 0.143 RESID 55 (L): C 178.696 178.696 176.679 2.017 RESID 55 (L): CA 56.246 56.246 55.686 0.560 RESID 55 (L): CB 43.606 43.606 42.883 0.723 RESID 55 (L): H 8.675 8.675 8.337 0.338 RESID 56 (D): N 126.651 126.651 123.649 3.002 RESID 56 (D): HA 4.709 4.709 4.691 0.018 RESID 56 (D): C 177.729 177.729 176.260 1.469 RESID 56 (D): CA 53.623 53.623 53.809 -0.187 RESID 56 (D): CB 41.632 41.632 41.439 0.193 RESID 56 (D): H 9.683 9.683 8.333 1.350 RESID 57 (G): N 109.299 109.299 108.896 0.403 RESID 57 (G): C 174.558 174.558 174.260 0.298 RESID 57 (G): CA 45.955 45.955 44.982 0.973 RESID 57 (G): H 8.157 8.157 8.130 0.027 RESID 58 (S): N 116.740 116.740 115.859 0.881 RESID 58 (S): HA 4.288 4.288 4.459 -0.171 RESID 58 (S): C 177.252 177.252 175.999 1.253 RESID 58 (S): CA 58.737 58.737 57.290 1.447 RESID 58 (S): CB 64.576 64.576 64.297 0.279 RESID 58 (S): H 8.328 8.328 8.234 0.094 RESID 59 (S): N 119.768 119.768 121.785 -2.017 RESID 59 (S): HA 4.046 4.046 4.089 -0.043 RESID 59 (S): C 176.671 176.671 175.367 1.304 RESID 59 (S): CA 61.691 61.691 60.436 1.255 RESID 59 (S): CB 63.154 63.154 62.890 0.264 RESID 59 (S): H 9.020 9.020 8.848 0.172 RESID 60 (E): N 119.133 119.133 120.333 -1.200 RESID 60 (E): HA 4.186 4.186 3.973 0.213 RESID 60 (E): C 177.435 177.435 177.496 -0.061 RESID 60 (E): CA 60.033 60.033 58.498 1.535 RESID 60 (E): CB 28.226 28.226 29.756 -1.530 RESID 60 (E): H 8.832 8.832 7.526 1.306 RESID 61 (Q): N 118.818 118.818 115.581 3.237 RESID 61 (Q): HA 5.177 5.177 5.140 0.037 RESID 61 (Q): C 173.254 173.254 175.296 -2.042 RESID 61 (Q): CA 54.373 54.373 54.855 -0.482 RESID 61 (Q): CB 27.922 27.922 30.683 -2.760 RESID 61 (Q): H 7.648 7.648 7.789 -0.141 RESID 62 (A): N 122.562 122.562 122.817 -0.255 RESID 62 (A): HA 5.064 5.064 4.600 0.464 RESID 62 (A): C 176.637 176.637 175.219 1.418 RESID 62 (A): CA 51.179 51.179 51.257 -0.078 RESID 62 (A): CB 20.595 20.595 21.023 -0.428 RESID 62 (A): H 7.315 7.315 7.178 0.137 RESID 63 (W): N 124.787 124.787 119.823 4.964 RESID 63 (W): HA 4.964 4.964 5.319 -0.355 RESID 63 (W): C 174.351 174.351 175.440 -1.089 RESID 63 (W): CA 55.902 55.902 56.109 -0.207 RESID 63 (W): CB 32.117 32.117 33.755 -1.638 RESID 63 (W): H 9.544 9.544 9.002 0.542 RESID 64 (I): N 122.482 122.482 119.567 2.915 RESID 64 (I): HA 4.694 4.694 4.980 -0.286 RESID 64 (I): C 177.078 177.078 174.321 2.757 RESID 64 (I): CA 61.031 61.031 60.605 0.426 RESID 64 (I): CB 40.369 40.369 41.241 -0.872 RESID 64 (I): H 10.235 10.235 9.404 0.831 RESID 65 (L): N 132.183 132.183 128.580 3.603 RESID 65 (L): HA 5.465 5.465 5.531 -0.066 RESID 65 (L): C 177.048 177.048 174.515 2.533 RESID 65 (L): CA 54.349 54.349 53.700 0.649 RESID 65 (L): CB 42.344 42.344 46.239 -3.895 RESID 65 (L): H 9.432 9.432 9.305 0.127 RESID 66 (R): N 120.807 120.807 125.696 -4.889 RESID 66 (R): HA 4.888 4.888 4.916 -0.028 RESID 66 (R): C 175.275 175.275 174.427 0.848 RESID 66 (R): CA 55.055 55.055 54.583 0.472 RESID 66 (R): CB 32.991 32.991 34.349 -1.358 RESID 66 (R): H 8.491 8.491 8.641 -0.150 RESID 67 (S): N 119.709 119.709 117.951 1.758 RESID 67 (S): HA 3.186 3.186 3.562 -0.376 RESID 67 (S): C 174.508 174.508 173.649 0.859 RESID 67 (S): CA 58.521 58.521 58.631 -0.110 RESID 67 (S): CB 62.590 62.590 63.233 -0.643 RESID 67 (S): H 8.557 8.557 8.646 -0.089 RESID 68 (Y): N 131.011 131.011 127.261 3.750 RESID 68 (Y): HA 4.448 4.448 4.553 -0.105 RESID 68 (Y): C 174.687 174.687 174.821 -0.134 RESID 68 (Y): CA 59.765 59.765 59.009 0.756 RESID 68 (Y): CB 38.988 38.988 40.850 -1.862 RESID 68 (Y): H 8.531 8.531 8.657 -0.126 RESID 69 (D): N 117.066 117.066 119.770 -2.704 RESID 69 (D): HA 4.625 4.625 4.859 -0.234 RESID 69 (D): C 176.455 176.455 175.954 0.501 RESID 69 (D): CA 53.091 53.091 53.854 -0.763 RESID 69 (D): CB 42.147 42.147 42.839 -0.692 RESID 69 (D): H 7.122 7.122 7.666 -0.544 RESID 70 (S): N 122.869 122.869 119.246 3.623 RESID 70 (S): HA 4.270 4.270 4.003 0.267 RESID 70 (S): C 177.010 177.010 175.909 1.101 RESID 70 (S): CA 60.837 60.837 61.272 -0.435 RESID 70 (S): CB 62.722 62.722 63.292 -0.570 RESID 70 (S): H 8.757 8.757 8.698 0.059 RESID 71 (N): N 119.873 119.873 119.016 0.857 RESID 71 (N): HA 4.571 4.571 4.588 -0.017 RESID 71 (N): C 176.226 176.226 176.090 0.136 RESID 71 (N): CA 55.714 55.714 55.325 0.389 RESID 71 (N): CB 38.641 38.641 38.336 0.305 RESID 71 (N): H 8.342 8.342 8.439 -0.097 RESID 72 (S): N 112.202 112.202 113.415 -1.213 RESID 72 (S): HA 4.567 4.567 4.683 -0.116 RESID 72 (S): C 173.789 173.789 173.352 0.437 RESID 72 (S): CA 57.816 57.816 57.235 0.581 RESID 72 (S): CB 63.935 63.935 63.615 0.320 RESID 72 (S): H 7.560 7.560 7.888 -0.328 RESID 73 (N): N 117.437 117.437 119.239 -1.802 RESID 73 (N): HA 4.534 4.534 4.364 0.170 RESID 73 (N): C 173.647 173.647 174.231 -0.584 RESID 73 (N): CA 54.523 54.523 54.584 -0.061 RESID 73 (N): CB 37.213 37.213 36.934 0.279 RESID 73 (N): H 7.940 7.940 7.927 0.013 RESID 74 (T): N 104.227 104.227 109.418 -5.191 RESID 74 (T): HA 5.477 5.477 4.872 0.605 RESID 74 (T): C 176.824 176.824 174.046 2.778 RESID 74 (T): CA 59.768 59.768 61.745 -1.977 RESID 74 (T): CB 71.985 71.985 70.006 1.979 RESID 74 (T): H 7.737 7.737 7.784 -0.047 RESID 75 (W): N 124.636 124.636 122.770 1.866 RESID 75 (W): HA 5.207 5.207 5.414 -0.207 RESID 75 (W): C 175.876 175.876 175.915 -0.039 RESID 75 (W): CA 57.606 57.606 56.316 1.290 RESID 75 (W): CB 33.516 33.516 34.038 -0.522 RESID 75 (W): H 9.442 9.442 9.004 0.438 RESID 76 (T): N 110.544 110.544 114.785 -4.241 RESID 76 (T): HA 5.129 5.129 4.995 0.134 RESID 76 (T): C 174.506 174.506 174.217 0.289 RESID 76 (T): CA 60.561 60.561 61.160 -0.599 RESID 76 (T): CB 71.688 71.688 70.061 1.627 RESID 76 (T): H 9.415 9.415 9.411 0.004 RESID 77 (I): N 121.567 121.567 124.771 -3.204 RESID 77 (I): HA 5.139 5.139 5.066 0.073 RESID 77 (I): C 176.148 176.148 174.982 1.166 RESID 77 (I): CA 61.708 61.708 59.704 2.004 RESID 77 (I): CB 40.987 40.987 39.265 1.722 RESID 77 (I): H 9.255 9.255 9.553 -0.298 RESID 78 (S): N 122.269 122.269 122.566 -0.297 RESID 78 (S): HA 5.601 5.601 5.368 0.233 RESID 78 (S): CA 55.835 55.835 55.906 -0.071 RESID 78 (S): CB 65.858 65.858 66.557 -0.699 RESID 78 (S): H 9.226 9.226 8.996 0.230 RESID 79 (P): HA 3.864 3.864 4.119 -0.255 RESID 79 (P): C 178.175 178.175 177.440 0.735 RESID 79 (P): CA 62.884 62.884 62.362 0.522 RESID 79 (P): CB 30.272 30.272 31.878 -1.606 RESID 80 (V): N 121.906 121.906 122.923 -1.017 RESID 80 (V): HA 3.581 3.581 3.852 -0.271 RESID 80 (V): C 177.751 177.751 176.543 1.208 RESID 80 (V): CA 66.067 66.067 64.083 1.984 RESID 80 (V): CB 31.485 31.485 32.089 -0.604 RESID 80 (V): H 7.328 7.328 8.033 -0.705 RESID 81 (G): N 104.643 104.643 107.026 -2.383 RESID 81 (G): C 174.979 174.979 174.500 0.479 RESID 81 (G): CA 45.088 45.088 45.452 -0.364 RESID 81 (G): H 8.949 8.949 8.337 0.612 RESID 82 (S): N 111.865 111.865 116.170 -4.305 RESID 82 (S): HA 4.646 4.646 4.888 -0.242 RESID 82 (S): CA 55.441 55.441 55.857 -0.416 RESID 82 (S): CB 62.277 62.277 63.801 -1.524 RESID 82 (S): H 6.968 6.968 7.370 -0.402 RESID 83 (P): HA 4.347 4.347 4.544 -0.197 RESID 83 (P): C 176.660 176.660 176.522 0.138 RESID 83 (P): CA 65.203 65.203 64.498 0.705 RESID 83 (P): CB 32.819 32.819 31.832 0.987 RESID 84 (N): N 116.542 116.542 114.585 1.957 RESID 84 (N): HA 5.001 5.001 4.604 0.397 RESID 84 (N): C 175.825 175.825 174.710 1.115 RESID 84 (N): CA 52.891 52.891 53.550 -0.659 RESID 84 (N): CB 38.744 38.744 37.817 0.927 RESID 84 (N): H 8.502 8.502 8.319 0.183 RESID 85 (S): N 114.633 114.633 112.762 1.871 RESID 85 (S): HA 4.624 4.624 5.119 -0.495 RESID 85 (S): C 172.963 172.963 172.642 0.321 RESID 85 (S): CA 59.210 59.210 57.319 1.891 RESID 85 (S): CB 64.697 64.697 66.348 -1.651 RESID 85 (S): H 7.980 7.980 7.597 0.383 RESID 86 (Q): N 119.016 119.016 120.145 -1.129 RESID 86 (Q): HA 5.446 5.446 5.537 -0.091 RESID 86 (Q): CA 54.452 54.452 54.426 0.026 RESID 86 (Q): CB 34.398 34.398 33.025 1.373 RESID 86 (Q): H 9.399 9.399 9.184 0.215 RESID 87 (I): N 119.691 119.691 125.806 -6.115 RESID 87 (I): HA 4.575 4.575 5.133 -0.558 RESID 87 (I): C 176.505 176.505 176.776 -0.271 RESID 87 (I): CA 63.494 63.494 59.570 3.924 RESID 87 (I): CB 38.197 38.197 37.188 1.009 RESID 87 (I): H 8.970 8.970 8.782 0.188 RESID 88 (G): N 118.378 118.378 114.061 4.317 RESID 88 (G): C 171.397 171.397 172.135 -0.738 RESID 88 (G): CA 43.604 43.604 44.786 -1.182 RESID 88 (G): H 9.752 9.752 9.154 0.598 RESID 89 (W): N 122.749 122.749 122.187 0.562 RESID 89 (W): HA 4.598 4.598 5.351 -0.753 RESID 89 (W): C 175.924 175.924 174.772 1.152 RESID 89 (W): CA 56.283 56.283 55.842 0.441 RESID 89 (W): CB 30.086 30.086 32.400 -2.314 RESID 89 (W): H 8.215 8.215 8.106 0.109 RESID 90 (G): N 116.305 116.305 111.194 5.111 RESID 90 (G): C 173.725 173.725 172.475 1.250 RESID 90 (G): CA 45.055 45.055 44.538 0.517 RESID 90 (G): H 8.922 8.922 8.254 0.668 RESID 91 (A): N 123.795 123.795 122.088 1.707 RESID 91 (A): HA 4.243 4.243 4.159 0.084 RESID 91 (A): C 178.510 178.510 178.952 -0.442 RESID 91 (A): CA 53.490 53.490 53.425 0.065 RESID 91 (A): CB 18.409 18.409 18.823 -0.414 RESID 91 (A): H 8.367 8.367 8.159 0.208 RESID 92 (G): N 108.871 108.871 112.412 -3.541 RESID 92 (G): C 174.528 174.528 174.820 -0.292 RESID 92 (G): CA 45.258 45.258 44.777 0.481 RESID 92 (G): H 8.776 8.776 8.617 0.159 RESID 93 (N): N 114.921 114.921 117.233 -2.312 RESID 93 (N): HA 4.449 4.449 4.754 -0.305 RESID 93 (N): C 172.774 172.774 174.034 -1.260 RESID 93 (N): CA 54.973 54.973 54.382 0.591 RESID 93 (N): CB 36.329 36.329 36.958 -0.629 RESID 93 (N): H 8.647 8.647 8.261 0.386 RESID 94 (V): N 112.437 112.437 112.981 -0.544 RESID 94 (V): HA 5.065 5.065 4.611 0.454 RESID 94 (V): CA 56.915 56.915 58.347 -1.432 RESID 94 (V): CB 34.155 34.155 34.288 -0.133 RESID 94 (V): H 6.989 6.989 7.449 -0.460 RESID 95 (P): HA 4.928 4.928 4.940 -0.012 RESID 95 (P): C 176.041 176.041 176.367 -0.326 RESID 95 (P): CA 61.201 61.201 62.447 -1.246 RESID 95 (P): CB 30.725 30.725 31.655 -0.930 RESID 96 (V): N 113.564 113.564 114.687 -1.123 RESID 96 (V): HA 4.735 4.735 5.103 -0.368 RESID 96 (V): C 173.656 173.656 174.063 -0.407 RESID 96 (V): CA 58.853 58.853 58.669 0.184 RESID 96 (V): CB 37.153 37.153 36.011 1.142 RESID 96 (V): H 8.199 8.199 8.802 -0.603 RESID 97 (V): N 122.328 122.328 120.155 2.173 RESID 97 (V): HA 4.631 4.631 5.263 -0.632 RESID 97 (V): C 174.776 174.776 173.884 0.892 RESID 97 (V): CA 63.657 63.657 59.605 4.052 RESID 97 (V): CB 31.128 31.128 34.733 -3.605 RESID 97 (V): H 8.957 8.957 7.879 1.078 RESID 98 (L): N 130.258 130.258 127.053 3.205 RESID 98 (L): HA 5.050 5.050 5.132 -0.082 RESID 98 (L): CA 52.823 52.823 51.497 1.326 RESID 98 (L): CB 46.118 46.118 45.576 0.542 RESID 98 (L): H 9.245 9.245 9.325 -0.080 RESID 99 (P): HA 4.779 4.779 4.975 -0.196 RESID 99 (P): CA 61.489 61.489 60.668 0.821 RESID 99 (P): CB 30.454 30.454 30.905 -0.451 RESID 100 (P): HA 3.985 3.985 4.427 -0.442 RESID 100 (P): C 177.309 177.309 175.782 1.527 RESID 100 (P): CA 63.824 63.824 64.372 -0.548 RESID 100 (P): CB 32.105 32.105 31.686 0.418 RESID 101 (N): N 119.284 119.284 122.346 -3.062 RESID 101 (N): HA 4.542 4.542 4.651 -0.109 RESID 101 (N): C 171.920 171.920 174.280 -2.360 RESID 101 (N): CA 53.200 53.200 53.605 -0.405 RESID 101 (N): CB 37.625 37.625 39.347 -1.722 RESID 101 (N): H 7.273 7.273 8.735 -1.462 RESID 102 (N): N 115.674 115.674 117.039 -1.365 RESID 102 (N): HA 3.918 3.918 4.613 -0.695 RESID 102 (N): C 173.264 173.264 174.308 -1.044 RESID 102 (N): CA 54.039 54.039 52.746 1.293 RESID 102 (N): CB 36.982 36.982 38.610 -1.628 RESID 102 (N): H 8.197 8.197 7.695 0.502 RESID 103 (Y): N 118.775 118.775 120.490 -1.715 RESID 103 (Y): HA 4.485 4.485 4.423 0.062 RESID 103 (Y): C 175.248 175.248 174.934 0.314 RESID 103 (Y): CA 57.490 57.490 58.688 -1.198 RESID 103 (Y): CB 37.532 37.532 38.340 -0.808 RESID 103 (Y): H 7.745 7.745 7.001 0.744 RESID 104 (V): N 116.205 116.205 114.630 1.575 RESID 104 (V): HA 4.977 4.977 4.730 0.247 RESID 104 (V): C 174.361 174.361 173.591 0.770 RESID 104 (V): CA 58.251 58.251 60.178 -1.927 RESID 104 (V): CB 35.543 35.543 35.526 0.017 RESID 104 (V): H 7.498 7.498 7.868 -0.370 RESID 105 (W): N 119.557 119.557 120.017 -0.460 RESID 105 (W): HA 4.875 4.875 5.105 -0.230 RESID 105 (W): C 175.526 175.526 176.415 -0.889 RESID 105 (W): CA 54.884 54.884 55.518 -0.634 RESID 105 (W): CB 32.539 32.539 32.438 0.101 RESID 105 (W): H 8.926 8.926 8.895 0.031 RESID 106 (T): N 120.480 120.480 120.306 0.174 RESID 106 (T): HA 4.966 4.966 4.916 0.050 RESID 106 (T): C 174.177 174.177 173.873 0.304 RESID 106 (T): CA 62.091 62.091 64.177 -2.086 RESID 106 (T): CB 69.649 69.649 69.260 0.389 RESID 106 (T): H 9.525 9.525 9.225 0.300 RESID 107 (L): N 127.146 127.146 129.083 -1.937 RESID 107 (L): HA 4.827 4.827 5.214 -0.387 RESID 107 (L): CA 53.709 53.709 53.471 0.237 RESID 107 (L): CB 41.523 41.523 44.287 -2.764 RESID 107 (L): H 7.591 7.591 8.729 -1.138 RESID 108 (T): N 119.928 119.928 119.698 0.230 RESID 108 (T): HA 4.411 4.411 4.724 -0.313 RESID 108 (T): C 173.319 173.319 173.307 0.012 RESID 108 (T): CA 62.243 62.243 61.481 0.762 RESID 108 (T): CB 70.138 70.138 71.362 -1.224 RESID 108 (T): H 8.141 8.141 8.689 -0.548 RESID 109 (L): N 130.557 130.557 127.911 2.646 RESID 109 (L): HA 3.545 3.545 4.125 -0.580 RESID 109 (L): C 175.217 175.217 177.160 -1.943 RESID 109 (L): CA 55.286 55.286 55.432 -0.146 RESID 109 (L): CB 40.606 40.606 42.528 -1.922 RESID 109 (L): H 8.924 8.924 8.716 0.208 RESID 110 (T): N 120.160 120.160 112.870 7.290 RESID 110 (T): HA 4.911 4.911 4.718 0.193 RESID 110 (T): CA 60.141 60.141 60.422 -0.281 RESID 110 (T): CB 72.785 72.785 70.451 2.334 RESID 110 (T): H 7.677 7.677 8.491 -0.814 RESID 111 (S): HA 4.204 4.204 4.294 -0.090 RESID 111 (S): C 174.755 174.755 175.239 -0.484 RESID 111 (S): CA 60.710 60.710 59.412 1.298 RESID 111 (S): CB 62.660 62.660 62.889 -0.229 RESID 112 (G): N 107.313 107.313 108.680 -1.367 RESID 112 (G): C 173.023 173.023 172.685 0.338 RESID 112 (G): CA 44.150 44.150 45.161 -1.011 RESID 112 (G): H 8.249 8.249 7.596 0.653 RESID 113 (G): N 105.618 105.618 107.896 -2.278 RESID 113 (G): C 175.844 175.844 171.769 4.075 RESID 113 (G): CA 42.759 42.759 45.915 -3.156 RESID 113 (G): H 7.444 7.444 7.377 0.067 RESID 114 (Y): N 121.548 121.548 117.401 4.147 RESID 114 (Y): HA 4.852 4.852 5.430 -0.578 RESID 114 (Y): C 175.605 175.605 174.188 1.417 RESID 114 (Y): CA 61.263 61.263 56.840 4.423 RESID 114 (Y): CB 38.933 38.933 43.737 -4.804 RESID 114 (Y): H 9.677 9.677 8.972 0.705 RESID 115 (N): N 123.274 123.274 117.062 6.212 RESID 115 (N): HA 5.098 5.098 5.213 -0.115 RESID 115 (N): C 174.355 174.355 173.344 1.011 RESID 115 (N): CA 51.046 51.046 52.358 -1.312 RESID 115 (N): CB 40.349 40.349 42.832 -2.483 RESID 115 (N): H 9.350 9.350 8.962 0.388 RESID 116 (I): N 130.611 130.611 122.994 7.617 RESID 116 (I): HA 4.239 4.239 4.525 -0.286 RESID 116 (I): C 173.998 173.998 173.718 0.280 RESID 116 (I): CA 62.199 62.199 60.207 1.992 RESID 116 (I): CB 37.100 37.100 38.915 -1.815 RESID 116 (I): H 9.473 9.473 8.306 1.167 RESID 117 (Q): N 121.633 121.633 124.738 -3.105 RESID 117 (Q): HA 5.935 5.935 4.983 0.952 RESID 117 (Q): C 177.902 177.902 175.051 2.851 RESID 117 (Q): CA 53.320 53.320 54.024 -0.704 RESID 117 (Q): CB 37.457 37.457 33.306 4.151 RESID 117 (Q): H 8.781 8.781 8.692 0.089 RESID 118 (D): N 116.836 116.836 121.905 -5.069 RESID 118 (D): HA 4.783 4.783 4.062 0.721 RESID 118 (D): C 178.084 178.084 177.175 0.909 RESID 118 (D): CA 54.770 54.770 56.635 -1.865 RESID 118 (D): CB 40.368 40.368 41.257 -0.889 RESID 118 (D): H 9.330 9.330 9.179 0.151 RESID 119 (G): N 111.037 111.037 105.327 5.710 RESID 119 (G): C 174.196 174.196 175.310 -1.114 RESID 119 (G): CA 46.976 46.976 45.014 1.962 RESID 119 (G): H 8.986 8.986 8.440 0.546 RESID 120 (K): N 114.809 114.809 121.730 -6.921 RESID 120 (K): HA 4.349 4.349 4.286 0.063 RESID 120 (K): C 175.174 175.174 177.130 -1.956 RESID 120 (K): CA 55.933 55.933 55.970 -0.037 RESID 120 (K): CB 32.476 32.476 32.110 0.366 RESID 120 (K): H 7.045 7.045 7.827 -0.782 RESID 121 (R): N 116.291 116.291 113.810 2.481 RESID 121 (R): HA 3.586 3.586 4.064 -0.478 RESID 121 (R): C 175.097 175.097 176.620 -1.523 RESID 121 (R): CA 58.069 58.069 56.912 1.157 RESID 121 (R): CB 26.623 26.623 26.690 -0.067 RESID 121 (R): H 7.683 7.683 8.496 -0.813 RESID 122 (T): N 113.730 113.730 109.739 3.991 RESID 122 (T): HA 4.540 4.540 4.226 0.314 RESID 122 (T): C 175.302 175.302 174.584 0.718 RESID 122 (T): CA 62.871 62.871 64.100 -1.229 RESID 122 (T): CB 71.552 71.552 69.500 2.052 RESID 122 (T): H 11.059 11.059 8.388 2.671 RESID 123 (V): N 118.350 118.350 113.955 4.395 RESID 123 (V): HA 4.810 4.810 4.486 0.324 RESID 123 (V): C 174.730 174.730 173.790 0.940 RESID 123 (V): CA 60.311 60.311 59.643 0.668 RESID 123 (V): CB 37.082 37.082 34.841 2.241 RESID 123 (V): H 8.181 8.181 7.319 0.862 RESID 124 (S): N 113.053 113.053 113.892 -0.839 RESID 124 (S): HA 5.820 5.820 5.129 0.691 RESID 124 (S): C 175.521 175.521 173.406 2.115 RESID 124 (S): CA 58.087 58.087 56.712 1.375 RESID 124 (S): CB 67.405 67.405 65.433 1.972 RESID 124 (S): H 9.138 9.138 8.605 0.533 RESID 125 (W): N 124.900 124.900 123.672 1.228 RESID 125 (W): HA 5.610 5.610 5.044 0.566 RESID 125 (W): C 178.114 178.114 177.451 0.663 RESID 125 (W): CA 55.474 55.474 56.169 -0.695 RESID 125 (W): CB 30.023 30.023 29.153 0.870 RESID 125 (W): H 8.843 8.843 8.222 0.621 RESID 126 (S): N 119.243 119.243 114.232 5.011 RESID 126 (S): HA 5.443 5.443 5.240 0.203 RESID 126 (S): C 171.668 171.668 172.668 -1.000 RESID 126 (S): CA 58.696 58.696 57.458 1.238 RESID 126 (S): CB 66.176 66.176 66.193 -0.017 RESID 126 (S): H 9.835 9.835 9.277 0.558 RESID 127 (L): N 113.708 113.708 118.965 -5.257 RESID 127 (L): HA 5.155 5.155 4.742 0.413 RESID 127 (L): C 176.563 176.563 177.505 -0.942 RESID 127 (L): CA 52.645 52.645 52.837 -0.193 RESID 127 (L): CB 43.696 43.696 45.326 -1.630 RESID 127 (L): H 6.559 6.559 8.288 -1.729 RESID 128 (N): N 121.739 121.739 118.739 3.000 RESID 128 (N): HA 4.689 4.689 4.736 -0.047 RESID 128 (N): C 175.452 175.452 175.439 0.013 RESID 128 (N): CA 56.007 56.007 55.134 0.873 RESID 128 (N): CB 39.291 39.291 39.339 -0.048 RESID 128 (N): H 8.662 8.662 9.146 -0.484 RESID 129 (N): N 119.586 119.586 114.197 5.389 RESID 129 (N): HA 4.997 4.997 4.669 0.328 RESID 129 (N): C 175.900 175.900 174.445 1.455 RESID 129 (N): CA 54.233 54.233 52.608 1.625 RESID 129 (N): CB 41.256 41.256 38.158 3.098 RESID 129 (N): H 10.962 10.962 8.074 2.888 RESID 130 (A): N 128.292 128.292 121.441 6.851 RESID 130 (A): HA 3.570 3.570 4.043 -0.473 RESID 130 (A): C 172.620 172.620 177.611 -4.991 RESID 130 (A): CA 52.639 52.639 53.228 -0.589 RESID 130 (A): CB 16.100 16.100 17.035 -0.935 RESID 130 (A): H 10.629 10.629 8.272 2.357 RESID 131 (T): N 105.584 105.584 110.789 -5.205 RESID 131 (T): HA 4.462 4.462 4.376 0.086 RESID 131 (T): C 173.552 173.552 174.655 -1.103 RESID 131 (T): CA 58.338 58.338 60.330 -1.992 RESID 131 (T): CB 71.569 71.569 70.346 1.223 RESID 131 (T): H 7.092 7.092 8.169 -1.077 RESID 132 (A): N 121.773 121.773 125.122 -3.349 RESID 132 (A): HA 3.749 3.749 4.050 -0.301 RESID 132 (A): C 178.819 178.819 178.032 0.787 RESID 132 (A): CA 54.284 54.284 53.008 1.276 RESID 132 (A): CB 18.227 18.227 18.495 -0.268 RESID 132 (A): H 8.952 8.952 8.609 0.343 RESID 133 (G): N 113.965 113.965 111.102 2.863 RESID 133 (G): C 173.453 173.453 174.234 -0.781 RESID 133 (G): CA 45.166 45.166 44.932 0.234 RESID 133 (G): H 9.016 9.016 8.517 0.499 RESID 134 (E): N 123.460 123.460 121.282 2.178 RESID 134 (E): HA 3.958 3.958 4.474 -0.516 RESID 134 (E): C 176.120 176.120 176.020 0.100 RESID 134 (E): CA 57.399 57.399 55.116 2.283 RESID 134 (E): CB 31.385 31.385 31.383 0.002 RESID 134 (E): H 7.598 7.598 7.618 -0.020 RESID 135 (E): N 122.633 122.633 122.924 -0.291 RESID 135 (E): HA 4.311 4.311 4.247 0.064 RESID 135 (E): C 176.014 176.014 176.539 -0.525 RESID 135 (E): CA 56.182 56.182 56.907 -0.725 RESID 135 (E): CB 29.453 29.453 30.637 -1.184 RESID 135 (E): H 8.258 8.258 8.538 -0.280 RESID 136 (V): N 123.635 123.635 124.917 -1.282 RESID 136 (V): HA 3.692 3.692 3.960 -0.268 RESID 136 (V): C 173.932 173.932 175.696 -1.764 RESID 136 (V): CA 63.832 63.832 63.789 0.043 RESID 136 (V): CB 31.864 31.864 32.135 -0.271 RESID 136 (V): H 7.267 7.267 7.868 -0.601 RESID 137 (S): N 118.950 118.950 117.088 1.862 RESID 137 (S): HA 4.887 4.887 4.981 -0.094 RESID 137 (S): C 173.780 173.780 172.876 0.904 RESID 137 (S): CA 57.895 57.895 56.203 1.692 RESID 137 (S): CB 65.027 65.027 65.594 -0.567 RESID 137 (S): H 8.454 8.454 8.737 -0.283 RESID 138 (I): N 123.511 123.511 120.824 2.687 RESID 138 (I): HA 4.248 4.248 5.071 -0.823 RESID 138 (I): C 176.142 176.142 175.231 0.911 RESID 138 (I): CA 60.850 60.850 59.495 1.355 RESID 138 (I): CB 38.595 38.595 41.816 -3.221 RESID 138 (I): H 7.915 7.915 8.256 -0.341 RESID 139 (G): N 115.638 115.638 111.190 4.448 RESID 139 (G): C 171.947 171.947 173.303 -1.356 RESID 139 (G): CA 47.086 47.086 45.393 1.693 RESID 139 (G): H 8.490 8.490 8.396 0.094 RESID 140 (A): N 128.563 128.563 121.309 7.254 RESID 140 (A): HA 4.396 4.396 4.360 0.036 RESID 140 (A): C 177.956 177.956 177.169 0.787 RESID 140 (A): CA 52.646 52.646 54.680 -2.034 RESID 140 (A): CB 19.204 19.204 18.951 0.253 RESID 140 (A): H 8.531 8.531 8.374 0.157 RESID 141 (D): N 120.886 120.886 114.533 6.353 RESID 141 (D): HA 4.598 4.598 4.562 0.036 RESID 141 (D): C 175.411 175.411 174.340 1.071 RESID 141 (D): CA 53.916 53.916 53.663 0.253 RESID 141 (D): CB 40.692 40.692 42.519 -1.827 RESID 141 (D): H 8.507 8.507 7.658 0.849 RESID 142 (A): N 125.604 125.604 123.656 1.948 RESID 142 (A): HA 4.517 4.517 4.575 -0.058 RESID 142 (A): C 177.671 177.671 178.020 -0.349 RESID 142 (A): CA 51.993 51.993 51.475 0.518 RESID 142 (A): CB 21.535 21.535 20.999 0.536 RESID 142 (A): H 7.894 7.894 8.228 -0.334 RESID 143 (T): N 118.085 118.085 118.314 -0.229 RESID 143 (T): HA 3.744 3.744 4.104 -0.360 RESID 143 (T): C 175.464 175.464 174.644 0.820 RESID 143 (T): CA 64.548 64.548 64.757 -0.210 RESID 143 (T): CB 69.305 69.305 68.697 0.608 RESID 143 (T): H 8.268 8.268 8.825 -0.557 RESID 144 (F): N 118.635 118.635 117.142 1.493 RESID 144 (F): HA 4.346 4.346 4.819 -0.473 RESID 144 (F): C 176.209 176.209 175.088 1.121 RESID 144 (F): CA 61.462 61.462 57.517 3.945 RESID 144 (F): CB 39.604 39.604 39.550 0.054 RESID 144 (F): H 8.719 8.719 7.719 1.000 RESID 145 (S): N 113.446 113.446 114.794 -1.348 RESID 145 (S): HA 4.866 4.866 4.287 0.579 RESID 145 (S): C 176.605 176.605 176.010 0.595 RESID 145 (S): CA 59.432 59.432 57.816 1.616 RESID 145 (S): CB 62.167 62.167 63.765 -1.598 RESID 145 (S): H 8.657 8.657 6.912 1.745 RESID 146 (G): N 109.277 109.277 112.192 -2.915 RESID 146 (G): C 174.293 174.293 173.033 1.260 RESID 146 (G): CA 44.940 44.940 45.483 -0.543 RESID 146 (G): H 7.467 7.467 7.919 -0.452 RESID 147 (R): N 122.863 122.863 118.009 4.854 RESID 147 (R): HA 5.441 5.441 4.956 0.485 RESID 147 (R): C 173.849 173.849 174.522 -0.673 RESID 147 (R): CA 52.227 52.227 53.726 -1.499 RESID 147 (R): CB 32.597 32.597 33.307 -0.710 RESID 147 (R): H 7.556 7.556 7.301 0.255 RESID 148 (W): N 118.465 118.465 120.372 -1.907 RESID 148 (W): HA 4.846 4.846 5.177 -0.331 RESID 148 (W): C 174.353 174.353 174.485 -0.132 RESID 148 (W): CA 55.662 55.662 56.879 -1.217 RESID 148 (W): CB 31.999 31.999 33.213 -1.214 RESID 148 (W): H 8.709 8.709 9.246 -0.537 RESID 149 (V): N 125.852 125.852 118.202 7.650 RESID 149 (V): HA 4.143 4.143 4.379 -0.236 RESID 149 (V): C 173.613 173.613 174.115 -0.502 RESID 149 (V): CA 61.740 61.740 60.978 0.762 RESID 149 (V): CB 32.383 32.383 34.840 -2.457 RESID 149 (V): H 9.700 9.700 8.789 0.911 RESID 150 (I): N 125.140 125.140 125.613 -0.473 RESID 150 (I): HA 4.862 4.862 5.006 -0.144 RESID 150 (I): C 175.661 175.661 175.099 0.562 RESID 150 (I): CA 60.821 60.821 59.384 1.437 RESID 150 (I): CB 38.820 38.820 40.287 -1.467 RESID 150 (I): H 7.747 7.747 8.046 -0.299 RESID 151 (E): N 126.762 126.762 128.113 -1.351 RESID 151 (E): HA 4.880 4.880 4.850 0.030 RESID 151 (E): C 174.424 174.424 174.739 -0.315 RESID 151 (E): CA 54.796 54.796 53.825 0.971 RESID 151 (E): CB 34.251 34.251 34.005 0.245 RESID 151 (E): H 8.892 8.892 8.827 0.065 RESID 152 (K): N 126.299 126.299 122.299 4.000 RESID 152 (K): HA 3.861 3.861 3.772 0.089 RESID 152 (K): C 176.282 176.282 176.539 -0.257 RESID 152 (K): CA 57.505 57.505 56.898 0.607 RESID 152 (K): CB 33.336 33.336 32.597 0.739 RESID 152 (K): H 8.640 8.640 8.313 0.327 N HA C CA CB H RESID 8 (H): ----- 0.224 ----- -2.030 -0.423 ----- RESID 9 (H): ----- 0.060 ----- -0.542 -2.358 ----- RESID 10 (H): 3.020 -0.055 0.630 1.222 -2.719 0.723 RESID 11 (S): 3.123 0.527 0.897 -0.728 1.882 0.160 RESID 12 (G): 5.106 ----- 0.354 -0.822 ----- 0.558 RESID 13 (D): 0.884 -0.010 0.295 1.040 -0.309 -0.131 RESID 14 (S): 1.280 0.232 ----- -0.808 0.222 0.384 RESID 15 (P): ----- 0.068 0.564 -0.026 0.170 ----- RESID 16 (A): -0.545 -0.111 0.444 0.539 0.301 -0.237 RESID 17 (V): 1.111 0.113 0.542 -1.013 0.174 0.317 RESID 18 (T): -2.915 0.007 -0.048 -0.354 0.912 -0.203 RESID 19 (L): 5.768 0.336 0.321 -0.171 2.099 -0.139 RESID 20 (S): -1.213 0.097 1.092 -0.614 -0.518 -0.610 RESID 21 (A): 1.750 -0.171 0.408 1.592 -0.128 0.546 RESID 22 (G): -3.060 ----- -1.663 0.340 ----- -0.539 RESID 23 (N): -0.367 0.197 0.543 -0.910 -0.855 -0.319 RESID 24 (Y): -1.061 0.073 1.226 0.862 0.206 1.018 RESID 25 (I): 2.736 0.039 1.151 0.842 -0.857 -0.033 RESID 26 (I): 2.057 -0.310 -0.163 0.549 0.557 0.619 RESID 27 (Y): -2.120 0.649 0.476 -0.413 0.729 0.360 RESID 28 (N): 1.754 -0.255 -1.725 2.010 1.627 0.040 RESID 29 (R): -5.843 -0.228 -3.881 0.862 0.218 -0.482 RESID 30 (V): 1.032 0.116 -0.164 -1.500 -1.930 1.294 RESID 31 (L): 8.864 0.446 3.242 -1.682 3.611 1.338 RESID 32 (S): 0.898 0.480 ----- 2.003 -2.031 1.284 RESID 33 (P): ----- -0.474 -2.476 0.917 0.361 ----- RESID 34 (R): -8.739 0.272 -0.421 -1.553 0.193 -0.489 RESID 35 (G): 4.137 ----- -0.485 2.197 ----- 0.750 RESID 36 (E): -2.417 -0.267 1.942 0.366 -2.092 0.031 RESID 37 (K): 1.179 0.245 0.191 -0.342 0.578 0.041 RESID 38 (L): 1.808 -0.863 -1.479 -0.231 -0.097 1.609 RESID 39 (A): 2.451 0.025 2.261 -0.469 0.507 0.556 RESID 40 (L): 3.580 -0.222 1.695 0.744 0.425 0.834 RESID 41 (T): 2.092 -0.284 -0.943 1.890 1.204 0.688 RESID 42 (Y): 1.032 0.558 ----- -3.633 -0.057 0.754 RESID 43 (P): ----- 0.051 ----- 0.518 -0.046 ----- RESID 44 (G): 6.959 ----- -1.792 0.497 ----- 0.189 RESID 45 (R): -2.707 0.000 1.618 -0.126 1.826 -1.094 RESID 46 (Q): 1.748 -0.064 1.214 1.858 0.379 0.280 RESID 47 (R): -6.779 -0.458 -0.708 1.493 0.502 0.915 RESID 48 (T): -0.276 0.226 ----- -0.427 0.480 0.579 RESID 49 (P): ----- -0.276 -0.549 1.330 0.357 ----- RESID 50 (V): 3.493 -0.291 -1.025 3.404 -2.030 -0.289 RESID 51 (T): -5.107 0.368 1.514 -1.476 0.663 -1.110 RESID 52 (V): -7.858 0.178 1.759 -0.817 0.122 -0.488 RESID 53 (S): -1.790 -0.275 ----- 0.705 -1.206 -0.016 RESID 54 (P): ----- 0.099 1.474 0.260 0.075 ----- RESID 55 (L): 1.954 0.143 2.017 0.560 0.723 0.338 RESID 56 (D): 3.002 0.018 1.469 -0.187 0.193 1.350 RESID 57 (G): 0.403 ----- 0.298 0.973 ----- 0.027 RESID 58 (S): 0.881 -0.171 1.253 1.447 0.279 0.094 RESID 59 (S): -2.017 -0.043 1.304 1.255 0.264 0.172 RESID 60 (E): -1.200 0.213 -0.061 1.535 -1.530 1.306 RESID 61 (Q): 3.237 0.037 -2.042 -0.482 -2.760 -0.141 RESID 62 (A): -0.255 0.464 1.418 -0.078 -0.428 0.137 RESID 63 (W): 4.964 -0.355 -1.089 -0.207 -1.638 0.542 RESID 64 (I): 2.915 -0.286 2.757 0.426 -0.872 0.831 RESID 65 (L): 3.603 -0.066 2.533 0.649 -3.895 0.127 RESID 66 (R): -4.889 -0.028 0.848 0.472 -1.358 -0.150 RESID 67 (S): 1.758 -0.376 0.859 -0.110 -0.643 -0.089 RESID 68 (Y): 3.750 -0.105 -0.134 0.756 -1.862 -0.126 RESID 69 (D): -2.704 -0.234 0.501 -0.763 -0.692 -0.544 RESID 70 (S): 3.623 0.267 1.101 -0.435 -0.570 0.059 RESID 71 (N): 0.857 -0.017 0.136 0.389 0.305 -0.097 RESID 72 (S): -1.213 -0.116 0.437 0.581 0.320 -0.328 RESID 73 (N): -1.802 0.170 -0.584 -0.061 0.279 0.013 RESID 74 (T): -5.191 0.605 2.778 -1.977 1.979 -0.047 RESID 75 (W): 1.866 -0.207 -0.039 1.290 -0.522 0.438 RESID 76 (T): -4.241 0.134 0.289 -0.599 1.627 0.004 RESID 77 (I): -3.204 0.073 1.166 2.004 1.722 -0.298 RESID 78 (S): -0.297 0.233 ----- -0.071 -0.699 0.230 RESID 79 (P): ----- -0.255 0.735 0.522 -1.606 ----- RESID 80 (V): -1.017 -0.271 1.208 1.984 -0.604 -0.705 RESID 81 (G): -2.383 ----- 0.479 -0.364 ----- 0.612 RESID 82 (S): -4.305 -0.242 ----- -0.416 -1.524 -0.402 RESID 83 (P): ----- -0.197 0.138 0.705 0.987 ----- RESID 84 (N): 1.957 0.397 1.115 -0.659 0.927 0.183 RESID 85 (S): 1.871 -0.495 0.321 1.891 -1.651 0.383 RESID 86 (Q): -1.129 -0.091 ----- 0.026 1.373 0.215 RESID 87 (I): -6.115 -0.558 -0.271 3.924 1.009 0.188 RESID 88 (G): 4.317 ----- -0.738 -1.182 ----- 0.598 RESID 89 (W): 0.562 -0.753 1.152 0.441 -2.314 0.109 RESID 90 (G): 5.111 ----- 1.250 0.517 ----- 0.668 RESID 91 (A): 1.707 0.084 -0.442 0.065 -0.414 0.208 RESID 92 (G): -3.541 ----- -0.292 0.481 ----- 0.159 RESID 93 (N): -2.312 -0.305 -1.260 0.591 -0.629 0.386 RESID 94 (V): -0.544 0.454 ----- -1.432 -0.133 -0.460 RESID 95 (P): ----- -0.012 -0.326 -1.246 -0.930 ----- RESID 96 (V): -1.123 -0.368 -0.407 0.184 1.142 -0.603 RESID 97 (V): 2.173 -0.632 0.892 4.052 -3.605 1.078 RESID 98 (L): 3.205 -0.082 ----- 1.326 0.542 -0.080 RESID 99 (P): ----- -0.196 ----- 0.821 -0.451 ----- RESID 100 (P): ----- -0.442 1.527 -0.548 0.418 ----- RESID 101 (N): -3.062 -0.109 -2.360 -0.405 -1.722 -1.462 RESID 102 (N): -1.365 -0.695 -1.044 1.293 -1.628 0.502 RESID 103 (Y): -1.715 0.062 0.314 -1.198 -0.808 0.744 RESID 104 (V): 1.575 0.247 0.770 -1.927 0.017 -0.370 RESID 105 (W): -0.460 -0.230 -0.889 -0.634 0.101 0.031 RESID 106 (T): 0.174 0.050 0.304 -2.086 0.389 0.300 RESID 107 (L): -1.937 -0.387 ----- 0.237 -2.764 -1.138 RESID 108 (T): 0.230 -0.313 0.012 0.762 -1.224 -0.548 RESID 109 (L): 2.646 -0.580 -1.943 -0.146 -1.922 0.208 RESID 110 (T): 7.290 0.193 ----- -0.281 2.334 -0.814 RESID 111 (S): ----- -0.090 -0.484 1.298 -0.229 ----- RESID 112 (G): -1.367 ----- 0.338 -1.011 ----- 0.653 RESID 113 (G): -2.278 ----- 4.075 -3.156 ----- 0.067 RESID 114 (Y): 4.147 -0.578 1.417 4.423 -4.804 0.705 RESID 115 (N): 6.212 -0.115 1.011 -1.312 -2.483 0.388 RESID 116 (I): 7.617 -0.286 0.280 1.992 -1.815 1.167 RESID 117 (Q): -3.105 0.952 2.851 -0.704 4.151 0.089 RESID 118 (D): -5.069 0.721 0.909 -1.865 -0.889 0.151 RESID 119 (G): 5.710 ----- -1.114 1.962 ----- 0.546 RESID 120 (K): -6.921 0.063 -1.956 -0.037 0.366 -0.782 RESID 121 (R): 2.481 -0.478 -1.523 1.157 -0.067 -0.813 RESID 122 (T): 3.991 0.314 0.718 -1.229 2.052 2.671 RESID 123 (V): 4.395 0.324 0.940 0.668 2.241 0.862 RESID 124 (S): -0.839 0.691 2.115 1.375 1.972 0.533 RESID 125 (W): 1.228 0.566 0.663 -0.695 0.870 0.621 RESID 126 (S): 5.011 0.203 -1.000 1.238 -0.017 0.558 RESID 127 (L): -5.257 0.413 -0.942 -0.193 -1.630 -1.729 RESID 128 (N): 3.000 -0.047 0.013 0.873 -0.048 -0.484 RESID 129 (N): 5.389 0.328 1.455 1.625 3.098 2.888 RESID 130 (A): 6.851 -0.473 -4.991 -0.589 -0.935 2.357 RESID 131 (T): -5.205 0.086 -1.103 -1.992 1.223 -1.077 RESID 132 (A): -3.349 -0.301 0.787 1.276 -0.268 0.343 RESID 133 (G): 2.863 ----- -0.781 0.234 ----- 0.499 RESID 134 (E): 2.178 -0.516 0.100 2.283 0.002 -0.020 RESID 135 (E): -0.291 0.064 -0.525 -0.725 -1.184 -0.280 RESID 136 (V): -1.282 -0.268 -1.764 0.043 -0.271 -0.601 RESID 137 (S): 1.862 -0.094 0.904 1.692 -0.567 -0.283 RESID 138 (I): 2.687 -0.823 0.911 1.355 -3.221 -0.341 RESID 139 (G): 4.448 ----- -1.356 1.693 ----- 0.094 RESID 140 (A): 7.254 0.036 0.787 -2.034 0.253 0.157 RESID 141 (D): 6.353 0.036 1.071 0.253 -1.827 0.849 RESID 142 (A): 1.948 -0.058 -0.349 0.518 0.536 -0.334 RESID 143 (T): -0.229 -0.360 0.820 -0.210 0.608 -0.557 RESID 144 (F): 1.493 -0.473 1.121 3.945 0.054 1.000 RESID 145 (S): -1.348 0.579 0.595 1.616 -1.598 1.745 RESID 146 (G): -2.915 ----- 1.260 -0.543 ----- -0.452 RESID 147 (R): 4.854 0.485 -0.673 -1.499 -0.710 0.255 RESID 148 (W): -1.907 -0.331 -0.132 -1.217 -1.214 -0.537 RESID 149 (V): 7.650 -0.236 -0.502 0.762 -2.457 0.911 RESID 150 (I): -0.473 -0.144 0.562 1.437 -1.467 -0.299 RESID 151 (E): -1.351 0.030 -0.315 0.971 0.245 0.065 RESID 152 (K): 4.000 0.089 -0.257 0.607 0.739 0.327 DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 132 Average Difference: -0.630 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 162 Average Difference: 0.015 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.342 ppm Count: 129 Average Difference: -0.246 +/- 1.325 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 146 Average Difference: -0.248 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 130 Average Difference: 0.239 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 132 Average Difference: -0.193 +/- 0.720 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.632 -2.338 RESID 8 (H): HA 4.622 4.622 4.812 -0.190 RESID 8 (H): CA 55.661 55.661 56.666 -1.006 RESID 8 (H): CB 29.880 29.880 32.432 -2.552 RESID 9 (H): HA 4.646 4.646 4.610 0.036 RESID 9 (H): CA 55.684 55.684 55.640 0.044 RESID 9 (H): CB 29.831 29.831 31.497 -1.666 RESID 10 (H): N 120.811 120.811 116.563 4.248 RESID 10 (H): HA 4.680 4.680 4.740 -0.060 RESID 10 (H): C 174.875 174.875 172.649 2.226 RESID 10 (H): CA 55.746 55.746 55.838 -0.092 RESID 10 (H): CB 29.889 29.889 32.359 -2.470 RESID 10 (H): H 8.583 8.583 8.153 0.430 RESID 11 (S): N 118.009 118.009 115.719 2.290 RESID 11 (S): HA 4.424 4.424 4.608 -0.184 RESID 11 (S): C 174.962 174.962 173.385 1.577 RESID 11 (S): CA 58.660 58.660 58.371 0.289 RESID 11 (S): CB 63.822 63.822 65.114 -1.292 RESID 11 (S): H 8.438 8.438 7.750 0.688 RESID 12 (G): N 111.011 111.011 109.841 1.170 RESID 12 (G): C 173.907 173.907 174.209 -0.302 RESID 12 (G): CA 45.421 45.421 45.501 -0.080 RESID 12 (G): H 8.433 8.433 8.378 0.055 RESID 13 (D): N 120.291 120.291 118.852 1.439 RESID 13 (D): HA 4.662 4.662 4.812 -0.150 RESID 13 (D): C 176.115 176.115 176.203 -0.088 RESID 13 (D): CA 54.303 54.303 54.629 -0.326 RESID 13 (D): CB 41.465 41.465 41.442 0.023 RESID 13 (D): H 8.153 8.153 8.060 0.093 RESID 14 (S): N 116.987 116.987 112.803 4.184 RESID 14 (S): HA 4.754 4.754 4.717 0.037 RESID 14 (S): CA 56.469 56.469 57.899 -1.430 RESID 14 (S): CB 63.553 63.553 63.448 0.105 RESID 14 (S): H 8.210 8.210 8.059 0.151 RESID 15 (P): HA 4.442 4.442 4.340 0.102 RESID 15 (P): C 176.424 176.424 175.776 0.648 RESID 15 (P): CA 63.233 63.233 63.618 -0.385 RESID 15 (P): CB 32.148 32.148 32.000 0.148 RESID 16 (A): N 124.219 124.219 123.994 0.225 RESID 16 (A): HA 4.350 4.350 4.534 -0.184 RESID 16 (A): C 177.552 177.552 176.383 1.169 RESID 16 (A): CA 52.433 52.433 52.056 0.377 RESID 16 (A): CB 19.319 19.319 19.381 -0.062 RESID 16 (A): H 8.284 8.284 8.248 0.036 RESID 17 (V): N 119.504 119.504 117.623 1.881 RESID 17 (V): HA 4.249 4.249 4.325 -0.076 RESID 17 (V): C 176.322 176.322 175.248 1.074 RESID 17 (V): CA 62.278 62.278 63.227 -0.949 RESID 17 (V): CB 32.957 32.957 34.537 -1.580 RESID 17 (V): H 8.046 8.046 7.667 0.379 RESID 18 (T): N 118.186 118.186 118.857 -0.671 RESID 18 (T): HA 4.473 4.473 4.528 -0.055 RESID 18 (T): C 174.248 174.248 174.940 -0.692 RESID 18 (T): CA 61.565 61.565 61.958 -0.393 RESID 18 (T): CB 70.165 70.165 69.071 1.094 RESID 18 (T): H 8.276 8.276 8.392 -0.116 RESID 19 (L): N 125.265 125.265 120.118 5.147 RESID 19 (L): HA 4.293 4.293 3.976 0.317 RESID 19 (L): C 175.689 175.689 175.370 0.319 RESID 19 (L): CA 55.427 55.427 55.620 -0.193 RESID 19 (L): CB 43.279 43.279 41.367 1.912 RESID 19 (L): H 8.091 8.091 8.333 -0.242 RESID 20 (S): N 114.622 114.622 114.524 0.098 RESID 20 (S): HA 4.947 4.947 4.876 0.071 RESID 20 (S): C 174.220 174.220 173.477 0.743 RESID 20 (S): CA 56.583 56.583 57.637 -1.054 RESID 20 (S): CB 65.653 65.653 65.171 0.482 RESID 20 (S): H 7.316 7.316 7.879 -0.563 RESID 21 (A): N 125.517 125.517 123.881 1.636 RESID 21 (A): HA 4.668 4.668 4.934 -0.266 RESID 21 (A): C 177.960 177.960 178.146 -0.186 RESID 21 (A): CA 54.010 54.010 52.561 1.449 RESID 21 (A): CB 19.225 19.225 19.441 -0.216 RESID 21 (A): H 8.993 8.993 8.605 0.388 RESID 22 (G): N 109.543 109.543 111.844 -2.301 RESID 22 (G): C 170.422 170.422 171.742 -1.320 RESID 22 (G): CA 45.381 45.381 45.416 -0.035 RESID 22 (G): H 8.411 8.411 8.998 -0.587 RESID 23 (N): N 119.649 119.649 119.256 0.393 RESID 23 (N): HA 5.887 5.887 5.601 0.286 RESID 23 (N): C 175.207 175.207 174.459 0.748 RESID 23 (N): CA 51.821 51.821 53.357 -1.536 RESID 23 (N): CB 38.755 38.755 39.867 -1.112 RESID 23 (N): H 8.092 8.092 8.458 -0.366 RESID 24 (Y): N 120.889 120.889 121.994 -1.105 RESID 24 (Y): HA 5.255 5.255 5.218 0.037 RESID 24 (Y): C 175.667 175.667 174.345 1.322 RESID 24 (Y): CA 58.113 58.113 57.120 0.993 RESID 24 (Y): CB 43.826 43.826 43.650 0.176 RESID 24 (Y): H 9.914 9.914 8.845 1.069 RESID 25 (I): N 115.978 115.978 113.366 2.612 RESID 25 (I): HA 5.086 5.086 5.057 0.029 RESID 25 (I): C 175.200 175.200 174.139 1.061 RESID 25 (I): CA 60.545 60.545 59.622 0.923 RESID 25 (I): CB 41.122 41.122 41.961 -0.839 RESID 25 (I): H 9.216 9.216 9.291 -0.075 RESID 26 (I): N 123.957 123.957 122.219 1.738 RESID 26 (I): HA 4.976 4.976 5.250 -0.274 RESID 26 (I): C 174.810 174.810 175.011 -0.201 RESID 26 (I): CA 60.609 60.609 60.084 0.525 RESID 26 (I): CB 41.122 41.122 40.321 0.801 RESID 26 (I): H 9.559 9.559 8.965 0.594 RESID 27 (Y): N 121.371 121.371 123.809 -2.438 RESID 27 (Y): HA 6.190 6.190 5.602 0.588 RESID 27 (Y): C 173.963 173.963 173.511 0.452 RESID 27 (Y): CA 54.669 54.669 54.954 -0.285 RESID 27 (Y): CB 41.698 41.698 41.012 0.686 RESID 27 (Y): H 9.378 9.378 9.094 0.284 RESID 28 (N): N 121.991 121.991 119.985 2.006 RESID 28 (N): HA 3.768 3.768 4.100 -0.332 RESID 28 (N): C 174.352 174.352 176.118 -1.766 RESID 28 (N): CA 55.120 55.120 53.184 1.936 RESID 28 (N): CB 41.446 41.446 39.803 1.643 RESID 28 (N): H 8.466 8.466 8.615 -0.149 RESID 29 (R): N 121.103 121.103 127.316 -6.213 RESID 29 (R): HA 3.861 3.861 4.074 -0.213 RESID 29 (R): C 173.635 173.635 177.566 -3.931 RESID 29 (R): CA 59.293 59.293 58.400 0.893 RESID 29 (R): CB 30.399 30.399 30.261 0.138 RESID 29 (R): H 7.756 7.756 8.264 -0.508 RESID 30 (V): N 118.412 118.412 116.821 1.591 RESID 30 (V): HA 3.944 3.944 3.777 0.167 RESID 30 (V): C 176.199 176.199 175.931 0.268 RESID 30 (V): CA 62.577 62.577 63.852 -1.275 RESID 30 (V): CB 30.222 30.222 32.468 -2.246 RESID 30 (V): H 8.976 8.976 7.690 1.286 RESID 31 (L): N 125.418 125.418 114.454 10.964 RESID 31 (L): HA 4.485 4.485 3.999 0.486 RESID 31 (L): C 179.123 179.123 176.096 3.027 RESID 31 (L): CA 54.025 54.025 55.277 -1.252 RESID 31 (L): CB 45.581 45.581 41.449 4.132 RESID 31 (L): H 8.856 8.856 7.418 1.438 RESID 32 (S): N 116.890 116.890 115.677 1.213 RESID 32 (S): HA 5.365 5.365 4.651 0.714 RESID 32 (S): CA 57.269 57.269 56.580 0.689 RESID 32 (S): CB 62.213 62.213 64.333 -2.120 RESID 32 (S): H 9.307 9.307 8.101 1.206 RESID 33 (P): HA 3.880 3.880 4.318 -0.438 RESID 33 (P): C 175.137 175.137 177.394 -2.257 RESID 33 (P): CA 65.285 65.285 64.839 0.446 RESID 33 (P): CB 32.031 32.031 31.738 0.293 RESID 34 (R): N 110.279 110.279 117.484 -7.205 RESID 34 (R): HA 4.492 4.492 4.355 0.137 RESID 34 (R): C 176.844 176.844 177.143 -0.299 RESID 34 (R): CA 54.436 54.436 55.341 -0.905 RESID 34 (R): CB 30.584 30.584 30.638 -0.054 RESID 34 (R): H 7.257 7.257 7.804 -0.547 RESID 35 (G): N 110.288 110.288 107.149 3.139 RESID 35 (G): C 173.336 173.336 174.172 -0.836 RESID 35 (G): CA 47.030 47.030 44.921 2.109 RESID 35 (G): H 8.589 8.589 7.921 0.668 RESID 36 (E): N 116.838 116.838 119.783 -2.945 RESID 36 (E): HA 4.348 4.348 4.404 -0.056 RESID 36 (E): C 176.915 176.915 176.558 0.357 RESID 36 (E): CA 54.907 54.907 55.707 -0.800 RESID 36 (E): CB 30.415 30.415 30.271 0.144 RESID 36 (E): H 7.769 7.769 8.025 -0.256 RESID 37 (K): N 123.775 123.775 120.170 3.605 RESID 37 (K): HA 4.423 4.423 4.195 0.228 RESID 37 (K): C 176.067 176.067 176.228 -0.161 RESID 37 (K): CA 56.901 56.901 56.747 0.154 RESID 37 (K): CB 33.674 33.674 32.683 0.991 RESID 37 (K): H 8.667 8.667 8.668 -0.001 RESID 38 (L): N 126.658 126.658 122.339 4.319 RESID 38 (L): HA 4.227 4.227 4.825 -0.598 RESID 38 (L): C 174.332 174.332 175.669 -1.337 RESID 38 (L): CA 53.343 53.343 53.839 -0.496 RESID 38 (L): CB 41.651 41.651 41.721 -0.070 RESID 38 (L): H 10.455 10.455 8.756 1.699 RESID 39 (A): N 127.018 127.018 123.794 3.224 RESID 39 (A): HA 5.229 5.229 5.162 0.067 RESID 39 (A): C 178.694 178.694 176.564 2.130 RESID 39 (A): CA 50.225 50.225 50.742 -0.517 RESID 39 (A): CB 21.349 21.349 20.751 0.598 RESID 39 (A): H 8.773 8.773 8.914 -0.141 RESID 40 (L): N 126.771 126.771 125.152 1.619 RESID 40 (L): HA 4.354 4.354 4.514 -0.160 RESID 40 (L): C 178.309 178.309 176.517 1.792 RESID 40 (L): CA 56.845 56.845 56.058 0.787 RESID 40 (L): CB 43.323 43.323 42.782 0.541 RESID 40 (L): H 9.665 9.665 8.857 0.808 RESID 41 (T): N 126.578 126.578 125.839 0.739 RESID 41 (T): HA 4.916 4.916 5.174 -0.258 RESID 41 (T): C 172.547 172.547 173.733 -1.186 RESID 41 (T): CA 63.253 63.253 61.512 1.741 RESID 41 (T): CB 71.832 71.832 70.085 1.747 RESID 41 (T): H 9.802 9.802 9.182 0.620 RESID 42 (Y): N 130.506 130.506 130.035 0.471 RESID 42 (Y): HA 5.102 5.102 4.612 0.490 RESID 42 (Y): CA 53.986 53.986 58.228 -4.242 RESID 42 (Y): CB 39.155 39.155 38.924 0.231 RESID 42 (Y): H 9.428 9.428 9.073 0.355 RESID 43 (P): HA 4.490 4.490 4.398 0.092 RESID 43 (P): CA 63.573 63.573 63.180 0.393 RESID 43 (P): CB 32.644 32.644 32.776 -0.132 RESID 44 (G): N 113.736 113.736 106.494 7.242 RESID 44 (G): C 171.790 171.790 173.235 -1.445 RESID 44 (G): CA 45.716 45.716 45.039 0.677 RESID 44 (G): H 8.337 8.337 7.400 0.937 RESID 45 (R): N 113.899 113.899 116.387 -2.488 RESID 45 (R): HA 4.576 4.576 4.513 0.063 RESID 45 (R): C 175.151 175.151 173.785 1.366 RESID 45 (R): CA 54.165 54.165 53.966 0.199 RESID 45 (R): CB 33.219 33.219 31.824 1.395 RESID 45 (R): H 6.463 6.463 7.265 -0.802 RESID 46 (Q): N 119.000 119.000 118.591 0.409 RESID 46 (Q): HA 4.449 4.449 4.447 0.002 RESID 46 (Q): C 177.282 177.282 176.680 0.602 RESID 46 (Q): CA 56.613 56.613 55.309 1.304 RESID 46 (Q): CB 30.496 30.496 29.391 1.105 RESID 46 (Q): H 8.683 8.683 8.484 0.199 RESID 47 (R): N 113.526 113.526 116.814 -3.288 RESID 47 (R): HA 3.530 3.530 4.040 -0.510 RESID 47 (R): C 174.130 174.130 175.241 -1.111 RESID 47 (R): CA 58.816 58.816 57.329 1.487 RESID 47 (R): CB 29.070 29.070 27.118 1.952 RESID 47 (R): H 9.677 9.677 8.665 1.012 RESID 48 (T): N 114.672 114.672 114.988 -0.316 RESID 48 (T): HA 4.938 4.938 4.730 0.208 RESID 48 (T): CA 59.987 59.987 59.254 0.733 RESID 48 (T): CB 71.947 71.947 71.150 0.797 RESID 48 (T): H 8.104 8.104 7.571 0.533 RESID 49 (P): HA 4.368 4.368 4.684 -0.316 RESID 49 (P): C 175.651 175.651 176.481 -0.830 RESID 49 (P): CA 64.181 64.181 62.971 1.210 RESID 49 (P): CB 32.697 32.697 32.182 0.514 RESID 50 (V): N 122.562 122.562 120.021 2.541 RESID 50 (V): HA 3.947 3.947 4.299 -0.352 RESID 50 (V): C 174.493 174.493 175.826 -1.333 RESID 50 (V): CA 63.811 63.811 61.415 2.396 RESID 50 (V): CB 32.168 32.168 34.123 -1.955 RESID 50 (V): H 8.123 8.123 8.411 -0.288 RESID 51 (T): N 113.549 113.549 120.168 -6.619 RESID 51 (T): HA 5.372 5.372 4.885 0.487 RESID 51 (T): C 174.841 174.841 172.705 2.136 RESID 51 (T): CA 59.196 59.196 61.229 -2.033 RESID 51 (T): CB 72.703 72.703 71.712 0.991 RESID 51 (T): H 7.057 7.057 8.294 -1.237 RESID 52 (V): N 107.374 107.374 121.630 -14.256 RESID 52 (V): HA 5.514 5.514 5.098 0.416 RESID 52 (V): C 175.697 175.697 173.991 1.706 RESID 52 (V): CA 58.472 58.472 60.099 -1.627 RESID 52 (V): CB 34.774 34.774 35.106 -0.332 RESID 52 (V): H 8.062 8.062 8.678 -0.616 RESID 53 (S): N 114.662 114.662 123.026 -8.364 RESID 53 (S): HA 4.690 4.690 4.948 -0.258 RESID 53 (S): CA 56.828 56.828 55.942 0.886 RESID 53 (S): CB 64.789 64.789 65.398 -0.609 RESID 53 (S): H 8.681 8.681 9.113 -0.432 RESID 54 (P): HA 4.776 4.776 4.528 0.248 RESID 54 (P): C 177.724 177.724 175.910 1.814 RESID 54 (P): CA 63.425 63.425 63.259 0.166 RESID 54 (P): CB 32.097 32.097 32.238 -0.141 RESID 55 (L): N 128.655 128.655 121.521 7.134 RESID 55 (L): HA 4.527 4.527 4.554 -0.027 RESID 55 (L): C 178.696 178.696 175.858 2.838 RESID 55 (L): CA 56.246 56.246 54.331 1.915 RESID 55 (L): CB 43.606 43.606 43.467 0.139 RESID 55 (L): H 8.675 8.675 8.179 0.496 RESID 56 (D): N 126.651 126.651 125.675 0.976 RESID 56 (D): HA 4.709 4.709 4.826 -0.117 RESID 56 (D): C 177.729 177.729 176.929 0.800 RESID 56 (D): CA 53.623 53.623 54.135 -0.512 RESID 56 (D): CB 41.632 41.632 43.868 -2.236 RESID 56 (D): H 9.683 9.683 9.497 0.186 RESID 57 (G): N 109.299 109.299 108.393 0.906 RESID 57 (G): C 174.558 174.558 174.739 -0.181 RESID 57 (G): CA 45.955 45.955 44.853 1.102 RESID 57 (G): H 8.157 8.157 8.368 -0.211 RESID 58 (S): N 116.740 116.740 116.270 0.470 RESID 58 (S): HA 4.288 4.288 4.482 -0.194 RESID 58 (S): C 177.252 177.252 175.889 1.363 RESID 58 (S): CA 58.737 58.737 57.913 0.824 RESID 58 (S): CB 64.576 64.576 64.248 0.328 RESID 58 (S): H 8.328 8.328 7.941 0.387 RESID 59 (S): N 119.768 119.768 119.269 0.499 RESID 59 (S): HA 4.046 4.046 4.061 -0.016 RESID 59 (S): C 176.671 176.671 175.818 0.853 RESID 59 (S): CA 61.691 61.691 60.505 1.185 RESID 59 (S): CB 63.154 63.154 62.951 0.203 RESID 59 (S): H 9.020 9.020 8.866 0.154 RESID 60 (E): N 119.133 119.133 119.999 -0.866 RESID 60 (E): HA 4.186 4.186 4.058 0.129 RESID 60 (E): C 177.435 177.435 178.247 -0.812 RESID 60 (E): CA 60.033 60.033 58.353 1.680 RESID 60 (E): CB 28.226 28.226 29.378 -1.152 RESID 60 (E): H 8.832 8.832 8.533 0.299 RESID 61 (Q): N 118.818 118.818 116.927 1.891 RESID 61 (Q): HA 5.177 5.177 4.999 0.178 RESID 61 (Q): C 173.254 173.254 175.683 -2.429 RESID 61 (Q): CA 54.373 54.373 55.700 -1.327 RESID 61 (Q): CB 27.922 27.922 30.269 -2.347 RESID 61 (Q): H 7.648 7.648 7.819 -0.171 RESID 62 (A): N 122.562 122.562 122.186 0.376 RESID 62 (A): HA 5.064 5.064 4.565 0.499 RESID 62 (A): C 176.637 176.637 175.112 1.525 RESID 62 (A): CA 51.179 51.179 51.176 0.003 RESID 62 (A): CB 20.595 20.595 21.079 -0.485 RESID 62 (A): H 7.315 7.315 7.102 0.213 RESID 63 (W): N 124.787 124.787 120.380 4.407 RESID 63 (W): HA 4.964 4.964 5.389 -0.425 RESID 63 (W): C 174.351 174.351 175.447 -1.096 RESID 63 (W): CA 55.902 55.902 55.994 -0.092 RESID 63 (W): CB 32.117 32.117 33.817 -1.700 RESID 63 (W): H 9.544 9.544 8.981 0.563 RESID 64 (I): N 122.482 122.482 119.165 3.317 RESID 64 (I): HA 4.694 4.694 4.966 -0.272 RESID 64 (I): C 177.078 177.078 174.206 2.872 RESID 64 (I): CA 61.031 61.031 60.558 0.473 RESID 64 (I): CB 40.369 40.369 41.578 -1.209 RESID 64 (I): H 10.235 10.235 9.307 0.928 RESID 65 (L): N 132.183 132.183 128.542 3.641 RESID 65 (L): HA 5.465 5.465 5.501 -0.036 RESID 65 (L): C 177.048 177.048 174.470 2.578 RESID 65 (L): CA 54.349 54.349 53.777 0.572 RESID 65 (L): CB 42.344 42.344 46.192 -3.848 RESID 65 (L): H 9.432 9.432 9.231 0.201 RESID 66 (R): N 120.807 120.807 125.801 -4.994 RESID 66 (R): HA 4.888 4.888 4.926 -0.038 RESID 66 (R): C 175.275 175.275 174.476 0.799 RESID 66 (R): CA 55.055 55.055 54.450 0.605 RESID 66 (R): CB 32.991 32.991 34.390 -1.399 RESID 66 (R): H 8.491 8.491 8.557 -0.066 RESID 67 (S): N 119.709 119.709 117.666 2.043 RESID 67 (S): HA 3.186 3.186 3.451 -0.265 RESID 67 (S): C 174.508 174.508 173.564 0.944 RESID 67 (S): CA 58.521 58.521 58.985 -0.464 RESID 67 (S): CB 62.590 62.590 63.244 -0.654 RESID 67 (S): H 8.557 8.557 8.688 -0.131 RESID 68 (Y): N 131.011 131.011 127.327 3.684 RESID 68 (Y): HA 4.448 4.448 4.651 -0.203 RESID 68 (Y): C 174.687 174.687 174.762 -0.075 RESID 68 (Y): CA 59.765 59.765 58.722 1.043 RESID 68 (Y): CB 38.988 38.988 41.006 -2.018 RESID 68 (Y): H 8.531 8.531 8.606 -0.075 RESID 69 (D): N 117.066 117.066 119.974 -2.908 RESID 69 (D): HA 4.625 4.625 4.839 -0.214 RESID 69 (D): C 176.455 176.455 176.287 0.168 RESID 69 (D): CA 53.091 53.091 53.956 -0.865 RESID 69 (D): CB 42.147 42.147 42.974 -0.827 RESID 69 (D): H 7.122 7.122 7.630 -0.508 RESID 70 (S): N 122.869 122.869 120.211 2.658 RESID 70 (S): HA 4.270 4.270 4.084 0.186 RESID 70 (S): C 177.010 177.010 176.086 0.924 RESID 70 (S): CA 60.837 60.837 61.331 -0.494 RESID 70 (S): CB 62.722 62.722 63.254 -0.532 RESID 70 (S): H 8.757 8.757 8.799 -0.042 RESID 71 (N): N 119.873 119.873 119.182 0.691 RESID 71 (N): HA 4.571 4.571 4.585 -0.014 RESID 71 (N): C 176.226 176.226 175.930 0.296 RESID 71 (N): CA 55.714 55.714 55.384 0.330 RESID 71 (N): CB 38.641 38.641 38.486 0.155 RESID 71 (N): H 8.342 8.342 8.666 -0.324 RESID 72 (S): N 112.202 112.202 112.793 -0.591 RESID 72 (S): HA 4.567 4.567 4.614 -0.047 RESID 72 (S): C 173.789 173.789 173.772 0.017 RESID 72 (S): CA 57.816 57.816 58.011 -0.195 RESID 72 (S): CB 63.935 63.935 64.689 -0.754 RESID 72 (S): H 7.560 7.560 7.802 -0.242 RESID 73 (N): N 117.437 117.437 117.894 -0.457 RESID 73 (N): HA 4.534 4.534 4.422 0.112 RESID 73 (N): C 173.647 173.647 173.992 -0.345 RESID 73 (N): CA 54.523 54.523 54.400 0.123 RESID 73 (N): CB 37.213 37.213 36.949 0.264 RESID 73 (N): H 7.940 7.940 8.118 -0.178 RESID 74 (T): N 104.227 104.227 109.008 -4.781 RESID 74 (T): HA 5.477 5.477 4.971 0.506 RESID 74 (T): C 176.824 176.824 173.730 3.094 RESID 74 (T): CA 59.768 59.768 61.480 -1.712 RESID 74 (T): CB 71.985 71.985 69.897 2.088 RESID 74 (T): H 7.737 7.737 7.727 0.010 RESID 75 (W): N 124.636 124.636 122.873 1.763 RESID 75 (W): HA 5.207 5.207 5.320 -0.113 RESID 75 (W): C 175.876 175.876 176.170 -0.294 RESID 75 (W): CA 57.606 57.606 56.249 1.357 RESID 75 (W): CB 33.516 33.516 33.590 -0.074 RESID 75 (W): H 9.442 9.442 9.138 0.304 RESID 76 (T): N 110.544 110.544 114.959 -4.415 RESID 76 (T): HA 5.129 5.129 5.106 0.023 RESID 76 (T): C 174.506 174.506 174.604 -0.098 RESID 76 (T): CA 60.561 60.561 61.407 -0.846 RESID 76 (T): CB 71.688 71.688 69.965 1.723 RESID 76 (T): H 9.415 9.415 9.356 0.059 RESID 77 (I): N 121.567 121.567 124.119 -2.552 RESID 77 (I): HA 5.139 5.139 5.213 -0.074 RESID 77 (I): C 176.148 176.148 175.190 0.958 RESID 77 (I): CA 61.708 61.708 59.705 2.003 RESID 77 (I): CB 40.987 40.987 39.771 1.216 RESID 77 (I): H 9.255 9.255 8.160 1.095 RESID 78 (S): N 122.269 122.269 121.753 0.516 RESID 78 (S): HA 5.601 5.601 5.251 0.350 RESID 78 (S): CA 55.835 55.835 55.799 0.036 RESID 78 (S): CB 65.858 65.858 66.261 -0.403 RESID 78 (S): H 9.226 9.226 8.671 0.555 RESID 79 (P): HA 3.864 3.864 4.099 -0.235 RESID 79 (P): C 178.175 178.175 176.516 1.659 RESID 79 (P): CA 62.884 62.884 62.318 0.566 RESID 79 (P): CB 30.272 30.272 31.874 -1.602 RESID 80 (V): N 121.906 121.906 121.331 0.575 RESID 80 (V): HA 3.581 3.581 3.663 -0.082 RESID 80 (V): C 177.751 177.751 177.532 0.219 RESID 80 (V): CA 66.067 66.067 65.198 0.869 RESID 80 (V): CB 31.485 31.485 31.298 0.187 RESID 80 (V): H 7.328 7.328 8.146 -0.818 RESID 81 (G): N 104.643 104.643 106.163 -1.520 RESID 81 (G): C 174.979 174.979 174.738 0.241 RESID 81 (G): CA 45.088 45.088 45.558 -0.470 RESID 81 (G): H 8.949 8.949 7.710 1.239 RESID 82 (S): N 111.865 111.865 115.269 -3.404 RESID 82 (S): HA 4.646 4.646 4.906 -0.260 RESID 82 (S): CA 55.441 55.441 56.659 -1.218 RESID 82 (S): CB 62.277 62.277 64.053 -1.776 RESID 82 (S): H 6.968 6.968 7.156 -0.188 RESID 83 (P): HA 4.347 4.347 4.628 -0.281 RESID 83 (P): C 176.660 176.660 176.994 -0.334 RESID 83 (P): CA 65.203 65.203 64.611 0.592 RESID 83 (P): CB 32.819 32.819 31.918 0.901 RESID 84 (N): N 116.542 116.542 113.678 2.864 RESID 84 (N): HA 5.001 5.001 4.536 0.465 RESID 84 (N): C 175.825 175.825 175.313 0.512 RESID 84 (N): CA 52.891 52.891 54.080 -1.189 RESID 84 (N): CB 38.744 38.744 38.158 0.586 RESID 84 (N): H 8.502 8.502 8.343 0.159 RESID 85 (S): N 114.633 114.633 113.728 0.905 RESID 85 (S): HA 4.624 4.624 4.791 -0.167 RESID 85 (S): C 172.963 172.963 172.219 0.744 RESID 85 (S): CA 59.210 59.210 57.825 1.385 RESID 85 (S): CB 64.697 64.697 66.217 -1.520 RESID 85 (S): H 7.980 7.980 7.738 0.242 RESID 86 (Q): N 119.016 119.016 117.480 1.536 RESID 86 (Q): HA 5.446 5.446 5.195 0.251 RESID 86 (Q): CA 54.452 54.452 54.373 0.078 RESID 86 (Q): CB 34.398 34.398 34.057 0.341 RESID 86 (Q): H 9.399 9.399 9.044 0.355 RESID 87 (I): N 119.691 119.691 119.333 0.358 RESID 87 (I): HA 4.575 4.575 5.144 -0.569 RESID 87 (I): C 176.505 176.505 176.123 0.382 RESID 87 (I): CA 63.494 63.494 58.949 4.545 RESID 87 (I): CB 38.197 38.197 38.588 -0.391 RESID 87 (I): H 8.970 8.970 8.261 0.709 RESID 88 (G): N 118.378 118.378 114.811 3.567 RESID 88 (G): C 171.397 171.397 171.669 -0.272 RESID 88 (G): CA 43.604 43.604 44.959 -1.355 RESID 88 (G): H 9.752 9.752 9.073 0.679 RESID 89 (W): N 122.749 122.749 122.296 0.453 RESID 89 (W): HA 4.598 4.598 5.379 -0.781 RESID 89 (W): C 175.924 175.924 174.978 0.946 RESID 89 (W): CA 56.283 56.283 56.442 -0.159 RESID 89 (W): CB 30.086 30.086 32.737 -2.651 RESID 89 (W): H 8.215 8.215 8.441 -0.226 RESID 90 (G): N 116.305 116.305 110.908 5.397 RESID 90 (G): C 173.725 173.725 172.944 0.781 RESID 90 (G): CA 45.055 45.055 44.585 0.470 RESID 90 (G): H 8.922 8.922 8.149 0.773 RESID 91 (A): N 123.795 123.795 122.142 1.653 RESID 91 (A): HA 4.243 4.243 4.159 0.084 RESID 91 (A): C 178.510 178.510 178.934 -0.424 RESID 91 (A): CA 53.490 53.490 53.492 -0.002 RESID 91 (A): CB 18.409 18.409 18.749 -0.340 RESID 91 (A): H 8.367 8.367 8.179 0.188 RESID 92 (G): N 108.871 108.871 113.068 -4.197 RESID 92 (G): C 174.528 174.528 174.812 -0.284 RESID 92 (G): CA 45.258 45.258 44.693 0.565 RESID 92 (G): H 8.776 8.776 8.609 0.167 RESID 93 (N): N 114.921 114.921 117.969 -3.048 RESID 93 (N): HA 4.449 4.449 4.766 -0.317 RESID 93 (N): C 172.774 172.774 173.986 -1.212 RESID 93 (N): CA 54.973 54.973 54.567 0.406 RESID 93 (N): CB 36.329 36.329 36.671 -0.342 RESID 93 (N): H 8.647 8.647 8.322 0.325 RESID 94 (V): N 112.437 112.437 111.901 0.536 RESID 94 (V): HA 5.065 5.065 4.706 0.359 RESID 94 (V): CA 56.915 56.915 58.156 -1.241 RESID 94 (V): CB 34.155 34.155 34.712 -0.557 RESID 94 (V): H 6.989 6.989 7.414 -0.425 RESID 95 (P): HA 4.928 4.928 4.971 -0.043 RESID 95 (P): C 176.041 176.041 176.357 -0.316 RESID 95 (P): CA 61.201 61.201 62.538 -1.337 RESID 95 (P): CB 30.725 30.725 31.554 -0.829 RESID 96 (V): N 113.564 113.564 115.685 -2.121 RESID 96 (V): HA 4.735 4.735 4.943 -0.208 RESID 96 (V): C 173.656 173.656 174.842 -1.186 RESID 96 (V): CA 58.853 58.853 58.937 -0.084 RESID 96 (V): CB 37.153 37.153 35.867 1.286 RESID 96 (V): H 8.199 8.199 8.846 -0.647 RESID 97 (V): N 122.328 122.328 122.063 0.265 RESID 97 (V): HA 4.631 4.631 4.662 -0.031 RESID 97 (V): C 174.776 174.776 175.551 -0.775 RESID 97 (V): CA 63.657 63.657 62.575 1.082 RESID 97 (V): CB 31.128 31.128 31.267 -0.139 RESID 97 (V): H 8.957 8.957 8.345 0.612 RESID 98 (L): N 130.258 130.258 126.766 3.492 RESID 98 (L): HA 5.050 5.050 4.905 0.145 RESID 98 (L): CA 52.823 52.823 51.626 1.197 RESID 98 (L): CB 46.118 46.118 44.694 1.424 RESID 98 (L): H 9.245 9.245 9.143 0.102 RESID 99 (P): HA 4.779 4.779 4.727 0.052 RESID 99 (P): CA 61.489 61.489 61.370 0.119 RESID 99 (P): CB 30.454 30.454 31.012 -0.558 RESID 100 (P): HA 3.985 3.985 4.662 -0.677 RESID 100 (P): C 177.309 177.309 175.906 1.403 RESID 100 (P): CA 63.824 63.824 63.376 0.448 RESID 100 (P): CB 32.105 32.105 31.223 0.882 RESID 101 (N): N 119.284 119.284 123.943 -4.659 RESID 101 (N): HA 4.542 4.542 4.657 -0.115 RESID 101 (N): C 171.920 171.920 174.124 -2.204 RESID 101 (N): CA 53.200 53.200 52.609 0.591 RESID 101 (N): CB 37.625 37.625 39.794 -2.169 RESID 101 (N): H 7.273 7.273 8.485 -1.212 RESID 102 (N): N 115.674 115.674 115.815 -0.141 RESID 102 (N): HA 3.918 3.918 4.414 -0.496 RESID 102 (N): C 173.264 173.264 174.215 -0.951 RESID 102 (N): CA 54.039 54.039 54.204 -0.165 RESID 102 (N): CB 36.982 36.982 36.131 0.851 RESID 102 (N): H 8.197 8.197 8.782 -0.585 RESID 103 (Y): N 118.775 118.775 117.845 0.930 RESID 103 (Y): HA 4.485 4.485 4.211 0.274 RESID 103 (Y): C 175.248 175.248 175.000 0.248 RESID 103 (Y): CA 57.490 57.490 59.910 -2.420 RESID 103 (Y): CB 37.532 37.532 38.944 -1.412 RESID 103 (Y): H 7.745 7.745 7.565 0.180 RESID 104 (V): N 116.205 116.205 114.695 1.510 RESID 104 (V): HA 4.977 4.977 4.913 0.064 RESID 104 (V): C 174.361 174.361 173.708 0.653 RESID 104 (V): CA 58.251 58.251 60.037 -1.786 RESID 104 (V): CB 35.543 35.543 35.471 0.072 RESID 104 (V): H 7.498 7.498 8.017 -0.519 RESID 105 (W): N 119.557 119.557 120.652 -1.095 RESID 105 (W): HA 4.875 4.875 5.129 -0.254 RESID 105 (W): C 175.526 175.526 176.425 -0.899 RESID 105 (W): CA 54.884 54.884 55.239 -0.355 RESID 105 (W): CB 32.539 32.539 32.522 0.017 RESID 105 (W): H 8.926 8.926 9.107 -0.181 RESID 106 (T): N 120.480 120.480 119.635 0.845 RESID 106 (T): HA 4.966 4.966 4.809 0.157 RESID 106 (T): C 174.177 174.177 174.489 -0.312 RESID 106 (T): CA 62.091 62.091 64.465 -2.373 RESID 106 (T): CB 69.649 69.649 69.150 0.499 RESID 106 (T): H 9.525 9.525 9.158 0.367 RESID 107 (L): N 127.146 127.146 129.997 -2.851 RESID 107 (L): HA 4.827 4.827 4.970 -0.143 RESID 107 (L): CA 53.709 53.709 53.538 0.172 RESID 107 (L): CB 41.523 41.523 41.508 0.015 RESID 107 (L): H 7.591 7.591 8.625 -1.034 RESID 108 (T): N 119.928 119.928 119.600 0.328 RESID 108 (T): HA 4.411 4.411 4.379 0.032 RESID 108 (T): C 173.319 173.319 173.569 -0.250 RESID 108 (T): CA 62.243 62.243 63.022 -0.779 RESID 108 (T): CB 70.138 70.138 69.700 0.438 RESID 108 (T): H 8.141 8.141 8.127 0.014 RESID 109 (L): N 130.557 130.557 128.277 2.280 RESID 109 (L): HA 3.545 3.545 3.959 -0.414 RESID 109 (L): C 175.217 175.217 176.698 -1.481 RESID 109 (L): CA 55.286 55.286 54.996 0.290 RESID 109 (L): CB 40.606 40.606 43.087 -2.481 RESID 109 (L): H 8.924 8.924 8.667 0.257 RESID 110 (T): N 120.160 120.160 114.018 6.142 RESID 110 (T): HA 4.911 4.911 4.630 0.281 RESID 110 (T): CA 60.141 60.141 59.338 0.803 RESID 110 (T): CB 72.785 72.785 71.152 1.633 RESID 110 (T): H 7.677 7.677 8.236 -0.559 RESID 111 (S): HA 4.204 4.204 4.276 -0.072 RESID 111 (S): C 174.755 174.755 175.317 -0.562 RESID 111 (S): CA 60.710 60.710 59.457 1.253 RESID 111 (S): CB 62.660 62.660 63.248 -0.588 RESID 112 (G): N 107.313 107.313 106.852 0.461 RESID 112 (G): C 173.023 173.023 173.129 -0.106 RESID 112 (G): CA 44.150 44.150 45.009 -0.859 RESID 112 (G): H 8.249 8.249 7.399 0.850 RESID 113 (G): N 105.618 105.618 107.812 -2.194 RESID 113 (G): C 175.844 175.844 171.775 4.069 RESID 113 (G): CA 42.759 42.759 45.936 -3.177 RESID 113 (G): H 7.444 7.444 7.333 0.111 RESID 114 (Y): N 121.548 121.548 118.272 3.276 RESID 114 (Y): HA 4.852 4.852 5.468 -0.616 RESID 114 (Y): C 175.605 175.605 174.239 1.366 RESID 114 (Y): CA 61.263 61.263 56.442 4.821 RESID 114 (Y): CB 38.933 38.933 43.527 -4.594 RESID 114 (Y): H 9.677 9.677 8.952 0.725 RESID 115 (N): N 123.274 123.274 118.049 5.225 RESID 115 (N): HA 5.098 5.098 5.263 -0.165 RESID 115 (N): C 174.355 174.355 173.146 1.209 RESID 115 (N): CA 51.046 51.046 52.370 -1.324 RESID 115 (N): CB 40.349 40.349 42.754 -2.405 RESID 115 (N): H 9.350 9.350 9.092 0.258 RESID 116 (I): N 130.611 130.611 123.515 7.096 RESID 116 (I): HA 4.239 4.239 4.866 -0.627 RESID 116 (I): C 173.998 173.998 174.148 -0.150 RESID 116 (I): CA 62.199 62.199 59.796 2.403 RESID 116 (I): CB 37.100 37.100 39.430 -2.330 RESID 116 (I): H 9.473 9.473 8.553 0.920 RESID 117 (Q): N 121.633 121.633 125.423 -3.790 RESID 117 (Q): HA 5.935 5.935 5.188 0.747 RESID 117 (Q): C 177.902 177.902 176.306 1.596 RESID 117 (Q): CA 53.320 53.320 54.097 -0.777 RESID 117 (Q): CB 37.457 37.457 33.692 3.765 RESID 117 (Q): H 8.781 8.781 8.552 0.229 RESID 118 (D): N 116.836 116.836 120.385 -3.549 RESID 118 (D): HA 4.783 4.783 3.882 0.901 RESID 118 (D): C 178.084 178.084 176.601 1.483 RESID 118 (D): CA 54.770 54.770 56.307 -1.537 RESID 118 (D): CB 40.368 40.368 41.109 -0.741 RESID 118 (D): H 9.330 9.330 8.475 0.855 RESID 119 (G): N 111.037 111.037 107.472 3.565 RESID 119 (G): C 174.196 174.196 175.170 -0.974 RESID 119 (G): CA 46.976 46.976 45.068 1.908 RESID 119 (G): H 8.986 8.986 8.517 0.469 RESID 120 (K): N 114.809 114.809 122.173 -7.364 RESID 120 (K): HA 4.349 4.349 4.638 -0.289 RESID 120 (K): C 175.174 175.174 176.432 -1.258 RESID 120 (K): CA 55.933 55.933 54.036 1.897 RESID 120 (K): CB 32.476 32.476 32.710 -0.234 RESID 120 (K): H 7.045 7.045 8.477 -1.432 RESID 121 (R): N 116.291 116.291 115.150 1.141 RESID 121 (R): HA 3.586 3.586 4.245 -0.659 RESID 121 (R): C 175.097 175.097 177.024 -1.927 RESID 121 (R): CA 58.069 58.069 57.117 0.952 RESID 121 (R): CB 26.623 26.623 27.215 -0.592 RESID 121 (R): H 7.683 7.683 7.996 -0.313 RESID 122 (T): N 113.730 113.730 109.004 4.726 RESID 122 (T): HA 4.540 4.540 4.235 0.305 RESID 122 (T): C 175.302 175.302 174.582 0.720 RESID 122 (T): CA 62.871 62.871 63.921 -1.050 RESID 122 (T): CB 71.552 71.552 69.957 1.595 RESID 122 (T): H 11.059 11.059 7.947 3.112 RESID 123 (V): N 118.350 118.350 113.221 5.129 RESID 123 (V): HA 4.810 4.810 4.767 0.043 RESID 123 (V): C 174.730 174.730 173.417 1.313 RESID 123 (V): CA 60.311 60.311 60.638 -0.327 RESID 123 (V): CB 37.082 37.082 34.958 2.124 RESID 123 (V): H 8.181 8.181 7.221 0.960 RESID 124 (S): N 113.053 113.053 115.038 -1.985 RESID 124 (S): HA 5.820 5.820 5.283 0.537 RESID 124 (S): C 175.521 175.521 173.781 1.740 RESID 124 (S): CA 58.087 58.087 56.263 1.825 RESID 124 (S): CB 67.405 67.405 66.152 1.253 RESID 124 (S): H 9.138 9.138 8.775 0.363 RESID 125 (W): N 124.900 124.900 125.274 -0.374 RESID 125 (W): HA 5.610 5.610 5.061 0.549 RESID 125 (W): C 178.114 178.114 177.459 0.655 RESID 125 (W): CA 55.474 55.474 56.235 -0.761 RESID 125 (W): CB 30.023 30.023 28.703 1.320 RESID 125 (W): H 8.843 8.843 8.480 0.363 RESID 126 (S): N 119.243 119.243 114.410 4.833 RESID 126 (S): HA 5.443 5.443 5.343 0.100 RESID 126 (S): C 171.668 171.668 172.821 -1.153 RESID 126 (S): CA 58.696 58.696 56.903 1.793 RESID 126 (S): CB 66.176 66.176 66.493 -0.317 RESID 126 (S): H 9.835 9.835 9.260 0.575 RESID 127 (L): N 113.708 113.708 118.382 -4.674 RESID 127 (L): HA 5.155 5.155 4.744 0.411 RESID 127 (L): C 176.563 176.563 177.117 -0.554 RESID 127 (L): CA 52.645 52.645 53.172 -0.527 RESID 127 (L): CB 43.696 43.696 45.721 -2.025 RESID 127 (L): H 6.559 6.559 8.086 -1.527 RESID 128 (N): N 121.739 121.739 120.973 0.766 RESID 128 (N): HA 4.689 4.689 4.769 -0.080 RESID 128 (N): C 175.452 175.452 175.610 -0.158 RESID 128 (N): CA 56.007 56.007 55.650 0.357 RESID 128 (N): CB 39.291 39.291 39.415 -0.124 RESID 128 (N): H 8.662 8.662 8.995 -0.333 RESID 129 (N): N 119.586 119.586 115.738 3.848 RESID 129 (N): HA 4.997 4.997 4.939 0.058 RESID 129 (N): C 175.900 175.900 174.695 1.205 RESID 129 (N): CA 54.233 54.233 53.320 0.913 RESID 129 (N): CB 41.256 41.256 40.868 0.388 RESID 129 (N): H 10.962 10.962 8.767 2.195 RESID 130 (A): N 128.292 128.292 122.745 5.547 RESID 130 (A): HA 3.570 3.570 3.962 -0.392 RESID 130 (A): C 172.620 172.620 176.297 -3.677 RESID 130 (A): CA 52.639 52.639 53.444 -0.805 RESID 130 (A): CB 16.100 16.100 17.130 -1.030 RESID 130 (A): H 10.629 10.629 8.222 2.407 RESID 131 (T): N 105.584 105.584 110.271 -4.687 RESID 131 (T): HA 4.462 4.462 4.313 0.149 RESID 131 (T): C 173.552 173.552 174.920 -1.368 RESID 131 (T): CA 58.338 58.338 60.675 -2.337 RESID 131 (T): CB 71.569 71.569 69.767 1.802 RESID 131 (T): H 7.092 7.092 7.329 -0.237 RESID 132 (A): N 121.773 121.773 124.023 -2.250 RESID 132 (A): HA 3.749 3.749 4.012 -0.263 RESID 132 (A): C 178.819 178.819 178.157 0.662 RESID 132 (A): CA 54.284 54.284 52.739 1.545 RESID 132 (A): CB 18.227 18.227 18.799 -0.572 RESID 132 (A): H 8.952 8.952 8.614 0.338 RESID 133 (G): N 113.965 113.965 112.108 1.857 RESID 133 (G): C 173.453 173.453 174.110 -0.657 RESID 133 (G): CA 45.166 45.166 44.818 0.348 RESID 133 (G): H 9.016 9.016 8.720 0.296 RESID 134 (E): N 123.460 123.460 121.169 2.291 RESID 134 (E): HA 3.958 3.958 4.405 -0.447 RESID 134 (E): C 176.120 176.120 175.971 0.149 RESID 134 (E): CA 57.399 57.399 55.656 1.743 RESID 134 (E): CB 31.385 31.385 31.218 0.167 RESID 134 (E): H 7.598 7.598 7.612 -0.014 RESID 135 (E): N 122.633 122.633 124.078 -1.445 RESID 135 (E): HA 4.311 4.311 4.232 0.079 RESID 135 (E): C 176.014 176.014 176.481 -0.467 RESID 135 (E): CA 56.182 56.182 56.721 -0.540 RESID 135 (E): CB 29.453 29.453 30.457 -1.004 RESID 135 (E): H 8.258 8.258 8.632 -0.374 RESID 136 (V): N 123.635 123.635 125.739 -2.104 RESID 136 (V): HA 3.692 3.692 3.839 -0.147 RESID 136 (V): C 173.932 173.932 175.584 -1.652 RESID 136 (V): CA 63.832 63.832 64.066 -0.234 RESID 136 (V): CB 31.864 31.864 31.830 0.034 RESID 136 (V): H 7.267 7.267 7.786 -0.519 RESID 137 (S): N 118.950 118.950 117.956 0.994 RESID 137 (S): HA 4.887 4.887 4.895 -0.008 RESID 137 (S): C 173.780 173.780 173.076 0.704 RESID 137 (S): CA 57.895 57.895 56.181 1.714 RESID 137 (S): CB 65.027 65.027 65.455 -0.428 RESID 137 (S): H 8.454 8.454 8.477 -0.023 RESID 138 (I): N 123.511 123.511 121.468 2.043 RESID 138 (I): HA 4.248 4.248 5.026 -0.778 RESID 138 (I): C 176.142 176.142 175.334 0.808 RESID 138 (I): CA 60.850 60.850 59.538 1.312 RESID 138 (I): CB 38.595 38.595 41.616 -3.021 RESID 138 (I): H 7.915 7.915 8.185 -0.270 RESID 139 (G): N 115.638 115.638 111.451 4.187 RESID 139 (G): C 171.947 171.947 172.172 -0.225 RESID 139 (G): CA 47.086 47.086 45.249 1.837 RESID 139 (G): H 8.490 8.490 8.360 0.130 RESID 140 (A): N 128.563 128.563 121.471 7.092 RESID 140 (A): HA 4.396 4.396 4.279 0.117 RESID 140 (A): C 177.956 177.956 177.099 0.857 RESID 140 (A): CA 52.646 52.646 52.511 0.134 RESID 140 (A): CB 19.204 19.204 19.343 -0.139 RESID 140 (A): H 8.531 8.531 8.115 0.416 RESID 141 (D): N 120.886 120.886 121.572 -0.686 RESID 141 (D): HA 4.598 4.598 4.439 0.159 RESID 141 (D): C 175.411 175.411 175.972 -0.561 RESID 141 (D): CA 53.916 53.916 54.866 -0.950 RESID 141 (D): CB 40.692 40.692 40.813 -0.121 RESID 141 (D): H 8.507 8.507 8.418 0.089 RESID 142 (A): N 125.604 125.604 128.629 -3.025 RESID 142 (A): HA 4.517 4.517 4.374 0.143 RESID 142 (A): C 177.671 177.671 178.047 -0.376 RESID 142 (A): CA 51.993 51.993 52.108 -0.115 RESID 142 (A): CB 21.535 21.535 19.816 1.719 RESID 142 (A): H 7.894 7.894 8.417 -0.523 RESID 143 (T): N 118.085 118.085 114.616 3.469 RESID 143 (T): HA 3.744 3.744 4.284 -0.540 RESID 143 (T): C 175.464 175.464 175.093 0.371 RESID 143 (T): CA 64.548 64.548 63.727 0.821 RESID 143 (T): CB 69.305 69.305 68.692 0.613 RESID 143 (T): H 8.268 8.268 8.850 -0.582 RESID 144 (F): N 118.635 118.635 118.411 0.224 RESID 144 (F): HA 4.346 4.346 4.759 -0.413 RESID 144 (F): C 176.209 176.209 175.298 0.911 RESID 144 (F): CA 61.462 61.462 57.329 4.133 RESID 144 (F): CB 39.604 39.604 39.392 0.212 RESID 144 (F): H 8.719 8.719 7.770 0.949 RESID 145 (S): N 113.446 113.446 116.283 -2.837 RESID 145 (S): HA 4.866 4.866 4.152 0.714 RESID 145 (S): C 176.605 176.605 175.903 0.702 RESID 145 (S): CA 59.432 59.432 57.459 1.973 RESID 145 (S): CB 62.167 62.167 62.904 -0.737 RESID 145 (S): H 8.657 8.657 7.197 1.460 RESID 146 (G): N 109.277 109.277 109.662 -0.385 RESID 146 (G): C 174.293 174.293 173.747 0.546 RESID 146 (G): CA 44.940 44.940 45.169 -0.229 RESID 146 (G): H 7.467 7.467 8.132 -0.665 RESID 147 (R): N 122.863 122.863 118.187 4.676 RESID 147 (R): HA 5.441 5.441 5.169 0.272 RESID 147 (R): C 173.849 173.849 174.774 -0.925 RESID 147 (R): CA 52.227 52.227 54.681 -2.454 RESID 147 (R): CB 32.597 32.597 34.172 -1.575 RESID 147 (R): H 7.556 7.556 7.217 0.339 RESID 148 (W): N 118.465 118.465 120.504 -2.039 RESID 148 (W): HA 4.846 4.846 5.199 -0.353 RESID 148 (W): C 174.353 174.353 174.292 0.061 RESID 148 (W): CA 55.662 55.662 56.965 -1.303 RESID 148 (W): CB 31.999 31.999 33.400 -1.401 RESID 148 (W): H 8.709 8.709 9.265 -0.556 RESID 149 (V): N 125.852 125.852 118.003 7.849 RESID 149 (V): HA 4.143 4.143 4.551 -0.408 RESID 149 (V): C 173.613 173.613 173.322 0.291 RESID 149 (V): CA 61.740 61.740 59.907 1.833 RESID 149 (V): CB 32.383 32.383 35.254 -2.871 RESID 149 (V): H 9.700 9.700 8.829 0.871 RESID 150 (I): N 125.140 125.140 127.891 -2.751 RESID 150 (I): HA 4.862 4.862 5.086 -0.224 RESID 150 (I): C 175.661 175.661 174.948 0.713 RESID 150 (I): CA 60.821 60.821 59.497 1.324 RESID 150 (I): CB 38.820 38.820 39.861 -1.041 RESID 150 (I): H 7.747 7.747 7.928 -0.181 RESID 151 (E): N 126.762 126.762 128.338 -1.576 RESID 151 (E): HA 4.880 4.880 4.851 0.029 RESID 151 (E): C 174.424 174.424 174.755 -0.331 RESID 151 (E): CA 54.796 54.796 53.813 0.983 RESID 151 (E): CB 34.251 34.251 34.014 0.237 RESID 151 (E): H 8.892 8.892 8.892 -0.000 RESID 152 (K): N 126.299 126.299 122.553 3.746 RESID 152 (K): HA 3.861 3.861 3.824 0.037 RESID 152 (K): C 176.282 176.282 176.846 -0.564 RESID 152 (K): CA 57.505 57.505 56.805 0.700 RESID 152 (K): CB 33.336 33.336 32.604 0.732 RESID 152 (K): H 8.640 8.640 8.303 0.337 N HA C CA CB H RESID 8 (H): ----- -0.190 ----- -1.006 -2.552 ----- RESID 9 (H): ----- 0.036 ----- 0.044 -1.666 ----- RESID 10 (H): 4.248 -0.060 2.226 -0.092 -2.470 0.430 RESID 11 (S): 2.290 -0.184 1.577 0.289 -1.292 0.688 RESID 12 (G): 1.170 ----- -0.302 -0.080 ----- 0.055 RESID 13 (D): 1.439 -0.150 -0.088 -0.326 0.023 0.093 RESID 14 (S): 4.184 0.037 ----- -1.430 0.105 0.151 RESID 15 (P): ----- 0.102 0.648 -0.385 0.148 ----- RESID 16 (A): 0.225 -0.184 1.169 0.377 -0.062 0.036 RESID 17 (V): 1.881 -0.076 1.074 -0.949 -1.580 0.379 RESID 18 (T): -0.671 -0.055 -0.692 -0.393 1.094 -0.116 RESID 19 (L): 5.147 0.317 0.319 -0.193 1.912 -0.242 RESID 20 (S): 0.098 0.071 0.743 -1.054 0.482 -0.563 RESID 21 (A): 1.636 -0.266 -0.186 1.449 -0.216 0.388 RESID 22 (G): -2.301 ----- -1.320 -0.035 ----- -0.587 RESID 23 (N): 0.393 0.286 0.748 -1.536 -1.112 -0.366 RESID 24 (Y): -1.105 0.037 1.322 0.993 0.176 1.069 RESID 25 (I): 2.612 0.029 1.061 0.923 -0.839 -0.075 RESID 26 (I): 1.738 -0.274 -0.201 0.525 0.801 0.594 RESID 27 (Y): -2.438 0.588 0.452 -0.285 0.686 0.284 RESID 28 (N): 2.006 -0.332 -1.766 1.936 1.643 -0.149 RESID 29 (R): -6.213 -0.213 -3.931 0.893 0.138 -0.508 RESID 30 (V): 1.591 0.167 0.268 -1.275 -2.246 1.286 RESID 31 (L): 10.964 0.486 3.027 -1.252 4.132 1.438 RESID 32 (S): 1.213 0.714 ----- 0.689 -2.120 1.206 RESID 33 (P): ----- -0.438 -2.257 0.446 0.293 ----- RESID 34 (R): -7.205 0.137 -0.299 -0.905 -0.054 -0.547 RESID 35 (G): 3.139 ----- -0.836 2.109 ----- 0.668 RESID 36 (E): -2.945 -0.056 0.357 -0.800 0.144 -0.256 RESID 37 (K): 3.605 0.228 -0.161 0.154 0.991 -0.001 RESID 38 (L): 4.319 -0.598 -1.337 -0.496 -0.070 1.699 RESID 39 (A): 3.224 0.067 2.130 -0.517 0.598 -0.141 RESID 40 (L): 1.619 -0.160 1.792 0.787 0.541 0.808 RESID 41 (T): 0.739 -0.258 -1.186 1.741 1.747 0.620 RESID 42 (Y): 0.471 0.490 ----- -4.242 0.231 0.355 RESID 43 (P): ----- 0.092 ----- 0.393 -0.132 ----- RESID 44 (G): 7.242 ----- -1.445 0.677 ----- 0.937 RESID 45 (R): -2.488 0.063 1.366 0.199 1.395 -0.802 RESID 46 (Q): 0.409 0.002 0.602 1.304 1.105 0.199 RESID 47 (R): -3.288 -0.510 -1.111 1.487 1.952 1.012 RESID 48 (T): -0.316 0.208 ----- 0.733 0.797 0.533 RESID 49 (P): ----- -0.316 -0.830 1.210 0.514 ----- RESID 50 (V): 2.541 -0.352 -1.333 2.396 -1.955 -0.288 RESID 51 (T): -6.619 0.487 2.136 -2.033 0.991 -1.237 RESID 52 (V): -14.256 0.416 1.706 -1.627 -0.332 -0.616 RESID 53 (S): -8.364 -0.258 ----- 0.886 -0.609 -0.432 RESID 54 (P): ----- 0.248 1.814 0.166 -0.141 ----- RESID 55 (L): 7.134 -0.027 2.838 1.915 0.139 0.496 RESID 56 (D): 0.976 -0.117 0.800 -0.512 -2.236 0.186 RESID 57 (G): 0.906 ----- -0.181 1.102 ----- -0.211 RESID 58 (S): 0.470 -0.194 1.363 0.824 0.328 0.387 RESID 59 (S): 0.499 -0.016 0.853 1.185 0.203 0.154 RESID 60 (E): -0.866 0.129 -0.812 1.680 -1.152 0.299 RESID 61 (Q): 1.891 0.178 -2.429 -1.327 -2.347 -0.171 RESID 62 (A): 0.376 0.499 1.525 0.003 -0.485 0.213 RESID 63 (W): 4.407 -0.425 -1.096 -0.092 -1.700 0.563 RESID 64 (I): 3.317 -0.272 2.872 0.473 -1.209 0.928 RESID 65 (L): 3.641 -0.036 2.578 0.572 -3.848 0.201 RESID 66 (R): -4.994 -0.038 0.799 0.605 -1.399 -0.066 RESID 67 (S): 2.043 -0.265 0.944 -0.464 -0.654 -0.131 RESID 68 (Y): 3.684 -0.203 -0.075 1.043 -2.018 -0.075 RESID 69 (D): -2.908 -0.214 0.168 -0.865 -0.827 -0.508 RESID 70 (S): 2.658 0.186 0.924 -0.494 -0.532 -0.042 RESID 71 (N): 0.691 -0.014 0.296 0.330 0.155 -0.324 RESID 72 (S): -0.591 -0.047 0.017 -0.195 -0.754 -0.242 RESID 73 (N): -0.457 0.112 -0.345 0.123 0.264 -0.178 RESID 74 (T): -4.781 0.506 3.094 -1.712 2.088 0.010 RESID 75 (W): 1.763 -0.113 -0.294 1.357 -0.074 0.304 RESID 76 (T): -4.415 0.023 -0.098 -0.846 1.723 0.059 RESID 77 (I): -2.552 -0.074 0.958 2.003 1.216 1.095 RESID 78 (S): 0.516 0.350 ----- 0.036 -0.403 0.555 RESID 79 (P): ----- -0.235 1.659 0.566 -1.602 ----- RESID 80 (V): 0.575 -0.082 0.219 0.869 0.187 -0.818 RESID 81 (G): -1.520 ----- 0.241 -0.470 ----- 1.239 RESID 82 (S): -3.404 -0.260 ----- -1.218 -1.776 -0.188 RESID 83 (P): ----- -0.281 -0.334 0.592 0.901 ----- RESID 84 (N): 2.864 0.465 0.512 -1.189 0.586 0.159 RESID 85 (S): 0.905 -0.167 0.744 1.385 -1.520 0.242 RESID 86 (Q): 1.536 0.251 ----- 0.078 0.341 0.355 RESID 87 (I): 0.358 -0.569 0.382 4.545 -0.391 0.709 RESID 88 (G): 3.567 ----- -0.272 -1.355 ----- 0.679 RESID 89 (W): 0.453 -0.781 0.946 -0.159 -2.651 -0.226 RESID 90 (G): 5.397 ----- 0.781 0.470 ----- 0.773 RESID 91 (A): 1.653 0.084 -0.424 -0.002 -0.340 0.188 RESID 92 (G): -4.197 ----- -0.284 0.565 ----- 0.167 RESID 93 (N): -3.048 -0.317 -1.212 0.406 -0.342 0.325 RESID 94 (V): 0.536 0.359 ----- -1.241 -0.557 -0.425 RESID 95 (P): ----- -0.043 -0.316 -1.337 -0.829 ----- RESID 96 (V): -2.121 -0.208 -1.186 -0.084 1.286 -0.647 RESID 97 (V): 0.265 -0.031 -0.775 1.082 -0.139 0.612 RESID 98 (L): 3.492 0.145 ----- 1.197 1.424 0.102 RESID 99 (P): ----- 0.052 ----- 0.119 -0.558 ----- RESID 100 (P): ----- -0.677 1.403 0.448 0.882 ----- RESID 101 (N): -4.659 -0.115 -2.204 0.591 -2.169 -1.212 RESID 102 (N): -0.141 -0.496 -0.951 -0.165 0.851 -0.585 RESID 103 (Y): 0.930 0.274 0.248 -2.420 -1.412 0.180 RESID 104 (V): 1.510 0.064 0.653 -1.786 0.072 -0.519 RESID 105 (W): -1.095 -0.254 -0.899 -0.355 0.017 -0.181 RESID 106 (T): 0.845 0.157 -0.312 -2.373 0.499 0.367 RESID 107 (L): -2.851 -0.143 ----- 0.172 0.015 -1.034 RESID 108 (T): 0.328 0.032 -0.250 -0.779 0.438 0.014 RESID 109 (L): 2.280 -0.414 -1.481 0.290 -2.481 0.257 RESID 110 (T): 6.142 0.281 ----- 0.803 1.633 -0.559 RESID 111 (S): ----- -0.072 -0.562 1.253 -0.588 ----- RESID 112 (G): 0.461 ----- -0.106 -0.859 ----- 0.850 RESID 113 (G): -2.194 ----- 4.069 -3.177 ----- 0.111 RESID 114 (Y): 3.276 -0.616 1.366 4.821 -4.594 0.725 RESID 115 (N): 5.225 -0.165 1.209 -1.324 -2.405 0.258 RESID 116 (I): 7.096 -0.627 -0.150 2.403 -2.330 0.920 RESID 117 (Q): -3.790 0.747 1.596 -0.777 3.765 0.229 RESID 118 (D): -3.549 0.901 1.483 -1.537 -0.741 0.855 RESID 119 (G): 3.565 ----- -0.974 1.908 ----- 0.469 RESID 120 (K): -7.364 -0.289 -1.258 1.897 -0.234 -1.432 RESID 121 (R): 1.141 -0.659 -1.927 0.952 -0.592 -0.313 RESID 122 (T): 4.726 0.305 0.720 -1.050 1.595 3.112 RESID 123 (V): 5.129 0.043 1.313 -0.327 2.124 0.960 RESID 124 (S): -1.985 0.537 1.740 1.825 1.253 0.363 RESID 125 (W): -0.374 0.549 0.655 -0.761 1.320 0.363 RESID 126 (S): 4.833 0.100 -1.153 1.793 -0.317 0.575 RESID 127 (L): -4.674 0.411 -0.554 -0.527 -2.025 -1.527 RESID 128 (N): 0.766 -0.080 -0.158 0.357 -0.124 -0.333 RESID 129 (N): 3.848 0.058 1.205 0.913 0.388 2.195 RESID 130 (A): 5.547 -0.392 -3.677 -0.805 -1.030 2.407 RESID 131 (T): -4.687 0.149 -1.368 -2.337 1.802 -0.237 RESID 132 (A): -2.250 -0.263 0.662 1.545 -0.572 0.338 RESID 133 (G): 1.857 ----- -0.657 0.348 ----- 0.296 RESID 134 (E): 2.291 -0.447 0.149 1.743 0.167 -0.014 RESID 135 (E): -1.445 0.079 -0.467 -0.540 -1.004 -0.374 RESID 136 (V): -2.104 -0.147 -1.652 -0.234 0.034 -0.519 RESID 137 (S): 0.994 -0.008 0.704 1.714 -0.428 -0.023 RESID 138 (I): 2.043 -0.778 0.808 1.312 -3.021 -0.270 RESID 139 (G): 4.187 ----- -0.225 1.837 ----- 0.130 RESID 140 (A): 7.092 0.117 0.857 0.134 -0.139 0.416 RESID 141 (D): -0.686 0.159 -0.561 -0.950 -0.121 0.089 RESID 142 (A): -3.025 0.143 -0.376 -0.115 1.719 -0.523 RESID 143 (T): 3.469 -0.540 0.371 0.821 0.613 -0.582 RESID 144 (F): 0.224 -0.413 0.911 4.133 0.212 0.949 RESID 145 (S): -2.837 0.714 0.702 1.973 -0.737 1.460 RESID 146 (G): -0.385 ----- 0.546 -0.229 ----- -0.665 RESID 147 (R): 4.676 0.272 -0.925 -2.454 -1.575 0.339 RESID 148 (W): -2.039 -0.353 0.061 -1.303 -1.401 -0.556 RESID 149 (V): 7.849 -0.408 0.291 1.833 -2.871 0.871 RESID 150 (I): -2.751 -0.224 0.713 1.324 -1.041 -0.181 RESID 151 (E): -1.576 0.029 -0.331 0.983 0.237 -0.000 RESID 152 (K): 3.746 0.037 -0.564 0.700 0.732 0.337 DATA CS_STAT_INFO N RMS: 3.662 ppm Count: 132 Average Difference: -0.547 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 162 Average Difference: 0.003 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 129 Average Difference: -0.181 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 146 Average Difference: -0.170 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 130 Average Difference: 0.230 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 132 Average Difference: -0.178 +/- 0.696 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.367 -2.073 RESID 8 (H): HA 4.622 4.622 4.683 -0.061 RESID 8 (H): CA 55.661 55.661 54.926 0.735 RESID 8 (H): CB 29.880 29.880 32.500 -2.620 RESID 9 (H): HA 4.646 4.646 4.606 0.040 RESID 9 (H): CA 55.684 55.684 55.883 -0.199 RESID 9 (H): CB 29.831 29.831 32.542 -2.711 RESID 10 (H): N 120.811 120.811 121.180 -0.369 RESID 10 (H): HA 4.680 4.680 4.582 0.098 RESID 10 (H): C 174.875 174.875 173.506 1.369 RESID 10 (H): CA 55.746 55.746 56.153 -0.407 RESID 10 (H): CB 29.889 29.889 30.992 -1.103 RESID 10 (H): H 8.583 8.583 8.172 0.411 RESID 11 (S): N 118.009 118.009 112.398 5.611 RESID 11 (S): HA 4.424 4.424 4.390 0.034 RESID 11 (S): C 174.962 174.962 173.602 1.360 RESID 11 (S): CA 58.660 58.660 56.739 1.921 RESID 11 (S): CB 63.822 63.822 65.506 -1.684 RESID 11 (S): H 8.438 8.438 7.509 0.929 RESID 12 (G): N 111.011 111.011 107.442 3.569 RESID 12 (G): C 173.907 173.907 173.564 0.343 RESID 12 (G): CA 45.421 45.421 45.303 0.118 RESID 12 (G): H 8.433 8.433 8.462 -0.029 RESID 13 (D): N 120.291 120.291 120.069 0.222 RESID 13 (D): HA 4.662 4.662 5.059 -0.397 RESID 13 (D): C 176.115 176.115 175.289 0.826 RESID 13 (D): CA 54.303 54.303 53.745 0.558 RESID 13 (D): CB 41.465 41.465 43.026 -1.560 RESID 13 (D): H 8.153 8.153 8.079 0.074 RESID 14 (S): N 116.987 116.987 115.676 1.311 RESID 14 (S): HA 4.754 4.754 4.798 -0.044 RESID 14 (S): CA 56.469 56.469 56.721 -0.252 RESID 14 (S): CB 63.553 63.553 64.279 -0.726 RESID 14 (S): H 8.210 8.210 8.104 0.106 RESID 15 (P): HA 4.442 4.442 4.512 -0.070 RESID 15 (P): C 176.424 176.424 175.453 0.971 RESID 15 (P): CA 63.233 63.233 62.894 0.339 RESID 15 (P): CB 32.148 32.148 32.460 -0.312 RESID 16 (A): N 124.219 124.219 124.701 -0.482 RESID 16 (A): HA 4.350 4.350 4.499 -0.149 RESID 16 (A): C 177.552 177.552 175.988 1.564 RESID 16 (A): CA 52.433 52.433 52.199 0.234 RESID 16 (A): CB 19.319 19.319 20.114 -0.795 RESID 16 (A): H 8.284 8.284 8.231 0.053 RESID 17 (V): N 119.504 119.504 117.984 1.520 RESID 17 (V): HA 4.249 4.249 4.388 -0.139 RESID 17 (V): C 176.322 176.322 176.069 0.253 RESID 17 (V): CA 62.278 62.278 61.986 0.292 RESID 17 (V): CB 32.957 32.957 33.672 -0.715 RESID 17 (V): H 8.046 8.046 7.813 0.233 RESID 18 (T): N 118.186 118.186 115.760 2.426 RESID 18 (T): HA 4.473 4.473 4.509 -0.036 RESID 18 (T): C 174.248 174.248 174.693 -0.445 RESID 18 (T): CA 61.565 61.565 61.554 0.011 RESID 18 (T): CB 70.165 70.165 69.966 0.199 RESID 18 (T): H 8.276 8.276 8.430 -0.154 RESID 19 (L): N 125.265 125.265 119.335 5.930 RESID 19 (L): HA 4.293 4.293 3.924 0.369 RESID 19 (L): C 175.689 175.689 175.505 0.184 RESID 19 (L): CA 55.427 55.427 55.533 -0.106 RESID 19 (L): CB 43.279 43.279 41.154 2.125 RESID 19 (L): H 8.091 8.091 8.001 0.090 RESID 20 (S): N 114.622 114.622 115.594 -0.972 RESID 20 (S): HA 4.947 4.947 4.922 0.025 RESID 20 (S): C 174.220 174.220 173.359 0.861 RESID 20 (S): CA 56.583 56.583 57.390 -0.807 RESID 20 (S): CB 65.653 65.653 66.286 -0.633 RESID 20 (S): H 7.316 7.316 8.261 -0.945 RESID 21 (A): N 125.517 125.517 124.650 0.867 RESID 21 (A): HA 4.668 4.668 4.977 -0.309 RESID 21 (A): C 177.960 177.960 177.880 0.080 RESID 21 (A): CA 54.010 54.010 52.523 1.487 RESID 21 (A): CB 19.225 19.225 18.886 0.339 RESID 21 (A): H 8.993 8.993 8.838 0.155 RESID 22 (G): N 109.543 109.543 111.231 -1.688 RESID 22 (G): C 170.422 170.422 171.745 -1.323 RESID 22 (G): CA 45.381 45.381 45.269 0.112 RESID 22 (G): H 8.411 8.411 9.062 -0.651 RESID 23 (N): N 119.649 119.649 118.845 0.804 RESID 23 (N): HA 5.887 5.887 5.694 0.193 RESID 23 (N): C 175.207 175.207 174.525 0.682 RESID 23 (N): CA 51.821 51.821 52.572 -0.751 RESID 23 (N): CB 38.755 38.755 39.679 -0.924 RESID 23 (N): H 8.092 8.092 8.411 -0.319 RESID 24 (Y): N 120.889 120.889 121.449 -0.560 RESID 24 (Y): HA 5.255 5.255 5.151 0.104 RESID 24 (Y): C 175.667 175.667 174.408 1.259 RESID 24 (Y): CA 58.113 58.113 57.245 0.868 RESID 24 (Y): CB 43.826 43.826 43.705 0.121 RESID 24 (Y): H 9.914 9.914 9.006 0.908 RESID 25 (I): N 115.978 115.978 113.517 2.461 RESID 25 (I): HA 5.086 5.086 5.032 0.054 RESID 25 (I): C 175.200 175.200 174.191 1.009 RESID 25 (I): CA 60.545 60.545 59.707 0.838 RESID 25 (I): CB 41.122 41.122 41.921 -0.799 RESID 25 (I): H 9.216 9.216 9.281 -0.065 RESID 26 (I): N 123.957 123.957 122.943 1.014 RESID 26 (I): HA 4.976 4.976 5.192 -0.216 RESID 26 (I): C 174.810 174.810 174.788 0.022 RESID 26 (I): CA 60.609 60.609 60.396 0.213 RESID 26 (I): CB 41.122 41.122 40.016 1.106 RESID 26 (I): H 9.559 9.559 9.079 0.480 RESID 27 (Y): N 121.371 121.371 124.004 -2.633 RESID 27 (Y): HA 6.190 6.190 5.566 0.624 RESID 27 (Y): C 173.963 173.963 173.361 0.602 RESID 27 (Y): CA 54.669 54.669 54.909 -0.240 RESID 27 (Y): CB 41.698 41.698 41.072 0.626 RESID 27 (Y): H 9.378 9.378 9.109 0.269 RESID 28 (N): N 121.991 121.991 119.756 2.235 RESID 28 (N): HA 3.768 3.768 4.169 -0.401 RESID 28 (N): C 174.352 174.352 176.532 -2.180 RESID 28 (N): CA 55.120 55.120 52.678 2.442 RESID 28 (N): CB 41.446 41.446 39.754 1.692 RESID 28 (N): H 8.466 8.466 8.340 0.126 RESID 29 (R): N 121.103 121.103 126.313 -5.210 RESID 29 (R): HA 3.861 3.861 4.018 -0.157 RESID 29 (R): C 173.635 173.635 177.523 -3.888 RESID 29 (R): CA 59.293 59.293 58.612 0.681 RESID 29 (R): CB 30.399 30.399 30.114 0.285 RESID 29 (R): H 7.756 7.756 8.253 -0.497 RESID 30 (V): N 118.412 118.412 117.460 0.952 RESID 30 (V): HA 3.944 3.944 3.833 0.111 RESID 30 (V): C 176.199 176.199 175.822 0.377 RESID 30 (V): CA 62.577 62.577 63.629 -1.052 RESID 30 (V): CB 30.222 30.222 32.025 -1.803 RESID 30 (V): H 8.976 8.976 7.727 1.249 RESID 31 (L): N 125.418 125.418 113.961 11.457 RESID 31 (L): HA 4.485 4.485 3.988 0.497 RESID 31 (L): C 179.123 179.123 176.466 2.657 RESID 31 (L): CA 54.025 54.025 55.517 -1.492 RESID 31 (L): CB 45.581 45.581 41.207 4.374 RESID 31 (L): H 8.856 8.856 7.509 1.347 RESID 32 (S): N 116.890 116.890 115.737 1.153 RESID 32 (S): HA 5.365 5.365 4.733 0.632 RESID 32 (S): CA 57.269 57.269 57.296 -0.027 RESID 32 (S): CB 62.213 62.213 64.204 -1.991 RESID 32 (S): H 9.307 9.307 8.566 0.741 RESID 33 (P): HA 3.880 3.880 4.508 -0.628 RESID 33 (P): C 175.137 175.137 176.862 -1.725 RESID 33 (P): CA 65.285 65.285 64.368 0.917 RESID 33 (P): CB 32.031 32.031 31.344 0.687 RESID 34 (R): N 110.279 110.279 119.207 -8.928 RESID 34 (R): HA 4.492 4.492 4.439 0.053 RESID 34 (R): C 176.844 176.844 176.716 0.128 RESID 34 (R): CA 54.436 54.436 54.825 -0.389 RESID 34 (R): CB 30.584 30.584 30.750 -0.167 RESID 34 (R): H 7.257 7.257 7.716 -0.459 RESID 35 (G): N 110.288 110.288 107.422 2.866 RESID 35 (G): C 173.336 173.336 174.135 -0.799 RESID 35 (G): CA 47.030 47.030 44.995 2.034 RESID 35 (G): H 8.589 8.589 7.637 0.952 RESID 36 (E): N 116.838 116.838 118.933 -2.095 RESID 36 (E): HA 4.348 4.348 4.656 -0.308 RESID 36 (E): C 176.915 176.915 175.692 1.223 RESID 36 (E): CA 54.907 54.907 53.921 0.986 RESID 36 (E): CB 30.415 30.415 33.246 -2.831 RESID 36 (E): H 7.769 7.769 8.199 -0.430 RESID 37 (K): N 123.775 123.775 120.132 3.643 RESID 37 (K): HA 4.423 4.423 4.113 0.310 RESID 37 (K): C 176.067 176.067 175.372 0.695 RESID 37 (K): CA 56.901 56.901 57.679 -0.778 RESID 37 (K): CB 33.674 33.674 32.761 0.913 RESID 37 (K): H 8.667 8.667 8.648 0.019 RESID 38 (L): N 126.658 126.658 124.918 1.740 RESID 38 (L): HA 4.227 4.227 4.948 -0.721 RESID 38 (L): C 174.332 174.332 175.149 -0.817 RESID 38 (L): CA 53.343 53.343 53.765 -0.422 RESID 38 (L): CB 41.651 41.651 43.179 -1.528 RESID 38 (L): H 10.455 10.455 8.821 1.634 RESID 39 (A): N 127.018 127.018 125.757 1.261 RESID 39 (A): HA 5.229 5.229 5.333 -0.104 RESID 39 (A): C 178.694 178.694 176.123 2.571 RESID 39 (A): CA 50.225 50.225 50.225 -0.000 RESID 39 (A): CB 21.349 21.349 20.857 0.492 RESID 39 (A): H 8.773 8.773 8.445 0.328 RESID 40 (L): N 126.771 126.771 122.952 3.819 RESID 40 (L): HA 4.354 4.354 4.483 -0.129 RESID 40 (L): C 178.309 178.309 176.530 1.779 RESID 40 (L): CA 56.845 56.845 56.155 0.690 RESID 40 (L): CB 43.323 43.323 42.782 0.541 RESID 40 (L): H 9.665 9.665 8.602 1.063 RESID 41 (T): N 126.578 126.578 124.829 1.749 RESID 41 (T): HA 4.916 4.916 5.179 -0.263 RESID 41 (T): C 172.547 172.547 173.284 -0.737 RESID 41 (T): CA 63.253 63.253 61.452 1.801 RESID 41 (T): CB 71.832 71.832 70.897 0.935 RESID 41 (T): H 9.802 9.802 9.218 0.584 RESID 42 (Y): N 130.506 130.506 129.738 0.768 RESID 42 (Y): HA 5.102 5.102 4.541 0.561 RESID 42 (Y): CA 53.986 53.986 57.807 -3.821 RESID 42 (Y): CB 39.155 39.155 39.292 -0.137 RESID 42 (Y): H 9.428 9.428 8.863 0.565 RESID 43 (P): HA 4.490 4.490 4.392 0.098 RESID 43 (P): CA 63.573 63.573 62.985 0.588 RESID 43 (P): CB 32.644 32.644 32.863 -0.219 RESID 44 (G): N 113.736 113.736 106.715 7.021 RESID 44 (G): C 171.790 171.790 173.148 -1.358 RESID 44 (G): CA 45.716 45.716 44.617 1.099 RESID 44 (G): H 8.337 8.337 7.019 1.318 RESID 45 (R): N 113.899 113.899 116.477 -2.578 RESID 45 (R): HA 4.576 4.576 4.538 0.038 RESID 45 (R): C 175.151 175.151 173.686 1.465 RESID 45 (R): CA 54.165 54.165 54.762 -0.597 RESID 45 (R): CB 33.219 33.219 31.619 1.600 RESID 45 (R): H 6.463 6.463 7.224 -0.761 RESID 46 (Q): N 119.000 119.000 117.903 1.097 RESID 46 (Q): HA 4.449 4.449 4.515 -0.066 RESID 46 (Q): C 177.282 177.282 176.733 0.549 RESID 46 (Q): CA 56.613 56.613 55.526 1.087 RESID 46 (Q): CB 30.496 30.496 29.685 0.811 RESID 46 (Q): H 8.683 8.683 8.543 0.140 RESID 47 (R): N 113.526 113.526 117.062 -3.536 RESID 47 (R): HA 3.530 3.530 4.018 -0.488 RESID 47 (R): C 174.130 174.130 175.366 -1.236 RESID 47 (R): CA 58.816 58.816 57.152 1.664 RESID 47 (R): CB 29.070 29.070 27.089 1.981 RESID 47 (R): H 9.677 9.677 8.859 0.818 RESID 48 (T): N 114.672 114.672 115.191 -0.519 RESID 48 (T): HA 4.938 4.938 4.746 0.192 RESID 48 (T): CA 59.987 59.987 59.840 0.147 RESID 48 (T): CB 71.947 71.947 70.917 1.030 RESID 48 (T): H 8.104 8.104 7.583 0.521 RESID 49 (P): HA 4.368 4.368 4.634 -0.266 RESID 49 (P): C 175.651 175.651 176.620 -0.969 RESID 49 (P): CA 64.181 64.181 62.788 1.393 RESID 49 (P): CB 32.697 32.697 32.162 0.535 RESID 50 (V): N 122.562 122.562 120.182 2.380 RESID 50 (V): HA 3.947 3.947 4.169 -0.222 RESID 50 (V): C 174.493 174.493 175.677 -1.184 RESID 50 (V): CA 63.811 63.811 61.188 2.623 RESID 50 (V): CB 32.168 32.168 34.016 -1.848 RESID 50 (V): H 8.123 8.123 8.377 -0.254 RESID 51 (T): N 113.549 113.549 118.786 -5.237 RESID 51 (T): HA 5.372 5.372 4.927 0.445 RESID 51 (T): C 174.841 174.841 173.049 1.792 RESID 51 (T): CA 59.196 59.196 61.055 -1.859 RESID 51 (T): CB 72.703 72.703 71.683 1.020 RESID 51 (T): H 7.057 7.057 8.073 -1.016 RESID 52 (V): N 107.374 107.374 117.583 -10.209 RESID 52 (V): HA 5.514 5.514 5.353 0.161 RESID 52 (V): C 175.697 175.697 174.151 1.546 RESID 52 (V): CA 58.472 58.472 59.809 -1.337 RESID 52 (V): CB 34.774 34.774 34.997 -0.223 RESID 52 (V): H 8.062 8.062 8.563 -0.501 RESID 53 (S): N 114.662 114.662 119.247 -4.585 RESID 53 (S): HA 4.690 4.690 4.993 -0.303 RESID 53 (S): CA 56.828 56.828 56.460 0.368 RESID 53 (S): CB 64.789 64.789 65.267 -0.478 RESID 53 (S): H 8.681 8.681 8.960 -0.279 RESID 54 (P): HA 4.776 4.776 4.841 -0.065 RESID 54 (P): C 177.724 177.724 176.266 1.458 RESID 54 (P): CA 63.425 63.425 63.051 0.374 RESID 54 (P): CB 32.097 32.097 32.406 -0.309 RESID 55 (L): N 128.655 128.655 120.827 7.828 RESID 55 (L): HA 4.527 4.527 4.631 -0.104 RESID 55 (L): C 178.696 178.696 175.686 3.010 RESID 55 (L): CA 56.246 56.246 53.804 2.442 RESID 55 (L): CB 43.606 43.606 44.504 -0.898 RESID 55 (L): H 8.675 8.675 8.227 0.448 RESID 56 (D): N 126.651 126.651 122.273 4.378 RESID 56 (D): HA 4.709 4.709 4.771 -0.062 RESID 56 (D): C 177.729 177.729 176.951 0.778 RESID 56 (D): CA 53.623 53.623 53.852 -0.229 RESID 56 (D): CB 41.632 41.632 43.308 -1.676 RESID 56 (D): H 9.683 9.683 8.834 0.849 RESID 57 (G): N 109.299 109.299 108.900 0.399 RESID 57 (G): C 174.558 174.558 174.502 0.056 RESID 57 (G): CA 45.955 45.955 44.898 1.057 RESID 57 (G): H 8.157 8.157 8.759 -0.602 RESID 58 (S): N 116.740 116.740 116.315 0.425 RESID 58 (S): HA 4.288 4.288 4.546 -0.258 RESID 58 (S): C 177.252 177.252 175.933 1.319 RESID 58 (S): CA 58.737 58.737 57.533 1.204 RESID 58 (S): CB 64.576 64.576 64.633 -0.057 RESID 58 (S): H 8.328 8.328 7.840 0.488 RESID 59 (S): N 119.768 119.768 116.055 3.713 RESID 59 (S): HA 4.046 4.046 4.106 -0.060 RESID 59 (S): C 176.671 176.671 175.821 0.850 RESID 59 (S): CA 61.691 61.691 59.835 1.856 RESID 59 (S): CB 63.154 63.154 62.769 0.385 RESID 59 (S): H 9.020 9.020 8.728 0.292 RESID 60 (E): N 119.133 119.133 120.675 -1.542 RESID 60 (E): HA 4.186 4.186 4.060 0.126 RESID 60 (E): C 177.435 177.435 177.663 -0.228 RESID 60 (E): CA 60.033 60.033 58.971 1.062 RESID 60 (E): CB 28.226 28.226 29.722 -1.496 RESID 60 (E): H 8.832 8.832 7.843 0.989 RESID 61 (Q): N 118.818 118.818 115.242 3.576 RESID 61 (Q): HA 5.177 5.177 4.911 0.266 RESID 61 (Q): C 173.254 173.254 175.040 -1.786 RESID 61 (Q): CA 54.373 54.373 54.354 0.019 RESID 61 (Q): CB 27.922 27.922 29.733 -1.811 RESID 61 (Q): H 7.648 7.648 7.554 0.094 RESID 62 (A): N 122.562 122.562 122.787 -0.225 RESID 62 (A): HA 5.064 5.064 4.483 0.581 RESID 62 (A): C 176.637 176.637 175.216 1.421 RESID 62 (A): CA 51.179 51.179 51.502 -0.323 RESID 62 (A): CB 20.595 20.595 20.756 -0.161 RESID 62 (A): H 7.315 7.315 7.082 0.233 RESID 63 (W): N 124.787 124.787 119.605 5.182 RESID 63 (W): HA 4.964 4.964 5.307 -0.343 RESID 63 (W): C 174.351 174.351 175.311 -0.960 RESID 63 (W): CA 55.902 55.902 56.195 -0.293 RESID 63 (W): CB 32.117 32.117 33.886 -1.769 RESID 63 (W): H 9.544 9.544 8.931 0.613 RESID 64 (I): N 122.482 122.482 119.255 3.227 RESID 64 (I): HA 4.694 4.694 4.939 -0.245 RESID 64 (I): C 177.078 177.078 174.289 2.789 RESID 64 (I): CA 61.031 61.031 60.614 0.417 RESID 64 (I): CB 40.369 40.369 41.149 -0.780 RESID 64 (I): H 10.235 10.235 9.405 0.830 RESID 65 (L): N 132.183 132.183 128.859 3.324 RESID 65 (L): HA 5.465 5.465 5.535 -0.070 RESID 65 (L): C 177.048 177.048 174.489 2.559 RESID 65 (L): CA 54.349 54.349 53.864 0.485 RESID 65 (L): CB 42.344 42.344 46.049 -3.705 RESID 65 (L): H 9.432 9.432 9.292 0.140 RESID 66 (R): N 120.807 120.807 125.295 -4.488 RESID 66 (R): HA 4.888 4.888 5.047 -0.159 RESID 66 (R): C 175.275 175.275 174.724 0.551 RESID 66 (R): CA 55.055 55.055 54.579 0.476 RESID 66 (R): CB 32.991 32.991 34.542 -1.551 RESID 66 (R): H 8.491 8.491 8.381 0.110 RESID 67 (S): N 119.709 119.709 118.051 1.658 RESID 67 (S): HA 3.186 3.186 3.243 -0.057 RESID 67 (S): C 174.508 174.508 173.587 0.921 RESID 67 (S): CA 58.521 58.521 58.879 -0.358 RESID 67 (S): CB 62.590 62.590 63.143 -0.553 RESID 67 (S): H 8.557 8.557 8.667 -0.110 RESID 68 (Y): N 131.011 131.011 127.622 3.389 RESID 68 (Y): HA 4.448 4.448 4.647 -0.199 RESID 68 (Y): C 174.687 174.687 174.760 -0.073 RESID 68 (Y): CA 59.765 59.765 58.736 1.028 RESID 68 (Y): CB 38.988 38.988 41.027 -2.039 RESID 68 (Y): H 8.531 8.531 8.645 -0.114 RESID 69 (D): N 117.066 117.066 120.173 -3.107 RESID 69 (D): HA 4.625 4.625 4.881 -0.256 RESID 69 (D): C 176.455 176.455 175.982 0.473 RESID 69 (D): CA 53.091 53.091 53.919 -0.828 RESID 69 (D): CB 42.147 42.147 42.813 -0.666 RESID 69 (D): H 7.122 7.122 7.691 -0.569 RESID 70 (S): N 122.869 122.869 119.613 3.256 RESID 70 (S): HA 4.270 4.270 4.150 0.120 RESID 70 (S): C 177.010 177.010 175.776 1.234 RESID 70 (S): CA 60.837 60.837 60.841 -0.004 RESID 70 (S): CB 62.722 62.722 63.278 -0.556 RESID 70 (S): H 8.757 8.757 8.714 0.043 RESID 71 (N): N 119.873 119.873 118.604 1.269 RESID 71 (N): HA 4.571 4.571 4.615 -0.044 RESID 71 (N): C 176.226 176.226 176.124 0.102 RESID 71 (N): CA 55.714 55.714 55.188 0.526 RESID 71 (N): CB 38.641 38.641 38.433 0.208 RESID 71 (N): H 8.342 8.342 8.636 -0.294 RESID 72 (S): N 112.202 112.202 113.028 -0.826 RESID 72 (S): HA 4.567 4.567 4.622 -0.055 RESID 72 (S): C 173.789 173.789 173.385 0.404 RESID 72 (S): CA 57.816 57.816 57.642 0.174 RESID 72 (S): CB 63.935 63.935 65.281 -1.346 RESID 72 (S): H 7.560 7.560 7.790 -0.230 RESID 73 (N): N 117.437 117.437 117.465 -0.028 RESID 73 (N): HA 4.534 4.534 4.490 0.044 RESID 73 (N): C 173.647 173.647 174.043 -0.396 RESID 73 (N): CA 54.523 54.523 54.343 0.180 RESID 73 (N): CB 37.213 37.213 37.081 0.132 RESID 73 (N): H 7.940 7.940 7.995 -0.055 RESID 74 (T): N 104.227 104.227 109.037 -4.810 RESID 74 (T): HA 5.477 5.477 5.213 0.264 RESID 74 (T): C 176.824 176.824 173.873 2.951 RESID 74 (T): CA 59.768 59.768 61.427 -1.659 RESID 74 (T): CB 71.985 71.985 70.040 1.945 RESID 74 (T): H 7.737 7.737 7.838 -0.101 RESID 75 (W): N 124.636 124.636 123.034 1.602 RESID 75 (W): HA 5.207 5.207 5.366 -0.159 RESID 75 (W): C 175.876 175.876 176.176 -0.300 RESID 75 (W): CA 57.606 57.606 56.272 1.334 RESID 75 (W): CB 33.516 33.516 33.500 0.016 RESID 75 (W): H 9.442 9.442 9.398 0.044 RESID 76 (T): N 110.544 110.544 114.493 -3.949 RESID 76 (T): HA 5.129 5.129 5.026 0.103 RESID 76 (T): C 174.506 174.506 174.621 -0.115 RESID 76 (T): CA 60.561 60.561 61.378 -0.817 RESID 76 (T): CB 71.688 71.688 70.024 1.664 RESID 76 (T): H 9.415 9.415 9.361 0.054 RESID 77 (I): N 121.567 121.567 123.697 -2.130 RESID 77 (I): HA 5.139 5.139 5.236 -0.097 RESID 77 (I): C 176.148 176.148 175.161 0.987 RESID 77 (I): CA 61.708 61.708 59.750 1.958 RESID 77 (I): CB 40.987 40.987 39.808 1.179 RESID 77 (I): H 9.255 9.255 8.375 0.880 RESID 78 (S): N 122.269 122.269 121.513 0.756 RESID 78 (S): HA 5.601 5.601 5.280 0.321 RESID 78 (S): CA 55.835 55.835 56.128 -0.293 RESID 78 (S): CB 65.858 65.858 66.636 -0.778 RESID 78 (S): H 9.226 9.226 8.663 0.563 RESID 79 (P): HA 3.864 3.864 4.203 -0.339 RESID 79 (P): C 178.175 178.175 177.974 0.201 RESID 79 (P): CA 62.884 62.884 62.108 0.775 RESID 79 (P): CB 30.272 30.272 31.685 -1.413 RESID 80 (V): N 121.906 121.906 119.799 2.107 RESID 80 (V): HA 3.581 3.581 3.856 -0.275 RESID 80 (V): C 177.751 177.751 176.701 1.050 RESID 80 (V): CA 66.067 66.067 64.670 1.397 RESID 80 (V): CB 31.485 31.485 31.097 0.388 RESID 80 (V): H 7.328 7.328 7.860 -0.532 RESID 81 (G): N 104.643 104.643 106.954 -2.311 RESID 81 (G): C 174.979 174.979 174.840 0.139 RESID 81 (G): CA 45.088 45.088 45.036 0.052 RESID 81 (G): H 8.949 8.949 8.314 0.635 RESID 82 (S): N 111.865 111.865 116.036 -4.171 RESID 82 (S): HA 4.646 4.646 4.920 -0.274 RESID 82 (S): CA 55.441 55.441 56.553 -1.112 RESID 82 (S): CB 62.277 62.277 63.808 -1.531 RESID 82 (S): H 6.968 6.968 7.227 -0.259 RESID 83 (P): HA 4.347 4.347 4.640 -0.293 RESID 83 (P): C 176.660 176.660 176.594 0.066 RESID 83 (P): CA 65.203 65.203 64.526 0.677 RESID 83 (P): CB 32.819 32.819 31.811 1.008 RESID 84 (N): N 116.542 116.542 113.805 2.737 RESID 84 (N): HA 5.001 5.001 4.596 0.405 RESID 84 (N): C 175.825 175.825 174.926 0.899 RESID 84 (N): CA 52.891 52.891 53.732 -0.841 RESID 84 (N): CB 38.744 38.744 38.003 0.741 RESID 84 (N): H 8.502 8.502 8.261 0.241 RESID 85 (S): N 114.633 114.633 112.709 1.924 RESID 85 (S): HA 4.624 4.624 4.905 -0.281 RESID 85 (S): C 172.963 172.963 172.579 0.384 RESID 85 (S): CA 59.210 59.210 57.238 1.972 RESID 85 (S): CB 64.697 64.697 66.168 -1.470 RESID 85 (S): H 7.980 7.980 7.788 0.192 RESID 86 (Q): N 119.016 119.016 117.288 1.728 RESID 86 (Q): HA 5.446 5.446 5.547 -0.101 RESID 86 (Q): CA 54.452 54.452 54.637 -0.185 RESID 86 (Q): CB 34.398 34.398 34.469 -0.071 RESID 86 (Q): H 9.399 9.399 9.054 0.345 RESID 87 (I): N 119.691 119.691 119.404 0.287 RESID 87 (I): HA 4.575 4.575 5.175 -0.600 RESID 87 (I): C 176.505 176.505 176.146 0.359 RESID 87 (I): CA 63.494 63.494 58.897 4.597 RESID 87 (I): CB 38.197 38.197 38.728 -0.531 RESID 87 (I): H 8.970 8.970 8.277 0.693 RESID 88 (G): N 118.378 118.378 114.761 3.617 RESID 88 (G): C 171.397 171.397 171.645 -0.248 RESID 88 (G): CA 43.604 43.604 44.924 -1.320 RESID 88 (G): H 9.752 9.752 9.107 0.645 RESID 89 (W): N 122.749 122.749 122.137 0.612 RESID 89 (W): HA 4.598 4.598 5.451 -0.853 RESID 89 (W): C 175.924 175.924 174.864 1.060 RESID 89 (W): CA 56.283 56.283 55.756 0.527 RESID 89 (W): CB 30.086 30.086 32.247 -2.161 RESID 89 (W): H 8.215 8.215 8.201 0.014 RESID 90 (G): N 116.305 116.305 111.585 4.720 RESID 90 (G): C 173.725 173.725 172.502 1.223 RESID 90 (G): CA 45.055 45.055 44.490 0.565 RESID 90 (G): H 8.922 8.922 8.279 0.643 RESID 91 (A): N 123.795 123.795 122.074 1.721 RESID 91 (A): HA 4.243 4.243 4.157 0.086 RESID 91 (A): C 178.510 178.510 178.962 -0.452 RESID 91 (A): CA 53.490 53.490 53.427 0.063 RESID 91 (A): CB 18.409 18.409 18.830 -0.421 RESID 91 (A): H 8.367 8.367 8.172 0.195 RESID 92 (G): N 108.871 108.871 112.581 -3.710 RESID 92 (G): C 174.528 174.528 174.836 -0.308 RESID 92 (G): CA 45.258 45.258 44.759 0.499 RESID 92 (G): H 8.776 8.776 8.619 0.157 RESID 93 (N): N 114.921 114.921 117.235 -2.314 RESID 93 (N): HA 4.449 4.449 4.771 -0.322 RESID 93 (N): C 172.774 172.774 174.047 -1.273 RESID 93 (N): CA 54.973 54.973 54.392 0.581 RESID 93 (N): CB 36.329 36.329 36.968 -0.639 RESID 93 (N): H 8.647 8.647 8.272 0.375 RESID 94 (V): N 112.437 112.437 112.720 -0.283 RESID 94 (V): HA 5.065 5.065 4.622 0.443 RESID 94 (V): CA 56.915 56.915 58.323 -1.408 RESID 94 (V): CB 34.155 34.155 34.242 -0.087 RESID 94 (V): H 6.989 6.989 7.447 -0.458 RESID 95 (P): HA 4.928 4.928 4.977 -0.049 RESID 95 (P): C 176.041 176.041 176.095 -0.054 RESID 95 (P): CA 61.201 61.201 62.400 -1.199 RESID 95 (P): CB 30.725 30.725 31.479 -0.754 RESID 96 (V): N 113.564 113.564 117.564 -4.000 RESID 96 (V): HA 4.735 4.735 4.864 -0.129 RESID 96 (V): C 173.656 173.656 175.031 -1.375 RESID 96 (V): CA 58.853 58.853 59.599 -0.746 RESID 96 (V): CB 37.153 37.153 35.482 1.671 RESID 96 (V): H 8.199 8.199 8.860 -0.661 RESID 97 (V): N 122.328 122.328 123.219 -0.891 RESID 97 (V): HA 4.631 4.631 4.680 -0.049 RESID 97 (V): C 174.776 174.776 175.515 -0.739 RESID 97 (V): CA 63.657 63.657 63.175 0.482 RESID 97 (V): CB 31.128 31.128 31.994 -0.866 RESID 97 (V): H 8.957 8.957 8.217 0.740 RESID 98 (L): N 130.258 130.258 126.336 3.922 RESID 98 (L): HA 5.050 5.050 4.993 0.057 RESID 98 (L): CA 52.823 52.823 51.675 1.148 RESID 98 (L): CB 46.118 46.118 44.859 1.259 RESID 98 (L): H 9.245 9.245 9.202 0.043 RESID 99 (P): HA 4.779 4.779 4.697 0.082 RESID 99 (P): CA 61.489 61.489 61.688 -0.199 RESID 99 (P): CB 30.454 30.454 31.068 -0.614 RESID 100 (P): HA 3.985 3.985 4.478 -0.493 RESID 100 (P): C 177.309 177.309 175.783 1.526 RESID 100 (P): CA 63.824 63.824 63.053 0.770 RESID 100 (P): CB 32.105 32.105 32.267 -0.162 RESID 101 (N): N 119.284 119.284 124.779 -5.495 RESID 101 (N): HA 4.542 4.542 4.645 -0.103 RESID 101 (N): C 171.920 171.920 173.827 -1.907 RESID 101 (N): CA 53.200 53.200 53.425 -0.225 RESID 101 (N): CB 37.625 37.625 39.658 -2.033 RESID 101 (N): H 7.273 7.273 9.295 -2.022 RESID 102 (N): N 115.674 115.674 117.686 -2.012 RESID 102 (N): HA 3.918 3.918 4.775 -0.857 RESID 102 (N): C 173.264 173.264 173.860 -0.596 RESID 102 (N): CA 54.039 54.039 52.753 1.286 RESID 102 (N): CB 36.982 36.982 40.000 -3.018 RESID 102 (N): H 8.197 8.197 7.734 0.463 RESID 103 (Y): N 118.775 118.775 120.539 -1.764 RESID 103 (Y): HA 4.485 4.485 4.290 0.195 RESID 103 (Y): C 175.248 175.248 175.022 0.226 RESID 103 (Y): CA 57.490 57.490 59.714 -2.224 RESID 103 (Y): CB 37.532 37.532 38.448 -0.916 RESID 103 (Y): H 7.745 7.745 7.485 0.260 RESID 104 (V): N 116.205 116.205 114.794 1.411 RESID 104 (V): HA 4.977 4.977 4.984 -0.007 RESID 104 (V): C 174.361 174.361 173.723 0.638 RESID 104 (V): CA 58.251 58.251 59.701 -1.450 RESID 104 (V): CB 35.543 35.543 35.689 -0.146 RESID 104 (V): H 7.498 7.498 7.918 -0.420 RESID 105 (W): N 119.557 119.557 119.705 -0.148 RESID 105 (W): HA 4.875 4.875 5.119 -0.244 RESID 105 (W): C 175.526 175.526 176.020 -0.494 RESID 105 (W): CA 54.884 54.884 55.466 -0.582 RESID 105 (W): CB 32.539 32.539 32.722 -0.183 RESID 105 (W): H 8.926 8.926 8.959 -0.033 RESID 106 (T): N 120.480 120.480 119.025 1.455 RESID 106 (T): HA 4.966 4.966 4.905 0.061 RESID 106 (T): C 174.177 174.177 174.450 -0.273 RESID 106 (T): CA 62.091 62.091 64.030 -1.939 RESID 106 (T): CB 69.649 69.649 69.381 0.268 RESID 106 (T): H 9.525 9.525 9.245 0.280 RESID 107 (L): N 127.146 127.146 128.811 -1.665 RESID 107 (L): HA 4.827 4.827 5.005 -0.178 RESID 107 (L): CA 53.709 53.709 53.213 0.496 RESID 107 (L): CB 41.523 41.523 40.439 1.084 RESID 107 (L): H 7.591 7.591 8.671 -1.080 RESID 108 (T): N 119.928 119.928 119.892 0.036 RESID 108 (T): HA 4.411 4.411 4.311 0.100 RESID 108 (T): C 173.319 173.319 173.591 -0.272 RESID 108 (T): CA 62.243 62.243 62.873 -0.630 RESID 108 (T): CB 70.138 70.138 69.269 0.869 RESID 108 (T): H 8.141 8.141 8.037 0.104 RESID 109 (L): N 130.557 130.557 130.793 -0.236 RESID 109 (L): HA 3.545 3.545 3.990 -0.445 RESID 109 (L): C 175.217 175.217 176.459 -1.242 RESID 109 (L): CA 55.286 55.286 55.414 -0.128 RESID 109 (L): CB 40.606 40.606 43.155 -2.549 RESID 109 (L): H 8.924 8.924 8.710 0.214 RESID 110 (T): N 120.160 120.160 116.684 3.476 RESID 110 (T): HA 4.911 4.911 4.564 0.347 RESID 110 (T): CA 60.141 60.141 60.500 -0.359 RESID 110 (T): CB 72.785 72.785 70.656 2.129 RESID 110 (T): H 7.677 7.677 8.577 -0.900 RESID 111 (S): HA 4.204 4.204 4.231 -0.027 RESID 111 (S): C 174.755 174.755 174.669 0.086 RESID 111 (S): CA 60.710 60.710 60.090 0.620 RESID 111 (S): CB 62.660 62.660 62.906 -0.246 RESID 112 (G): N 107.313 107.313 104.865 2.448 RESID 112 (G): C 173.023 173.023 172.612 0.411 RESID 112 (G): CA 44.150 44.150 44.867 -0.717 RESID 112 (G): H 8.249 8.249 7.306 0.943 RESID 113 (G): N 105.618 105.618 107.264 -1.646 RESID 113 (G): C 175.844 175.844 171.809 4.035 RESID 113 (G): CA 42.759 42.759 45.762 -3.003 RESID 113 (G): H 7.444 7.444 7.214 0.230 RESID 114 (Y): N 121.548 121.548 117.270 4.278 RESID 114 (Y): HA 4.852 4.852 5.458 -0.606 RESID 114 (Y): C 175.605 175.605 174.148 1.457 RESID 114 (Y): CA 61.263 61.263 56.738 4.525 RESID 114 (Y): CB 38.933 38.933 43.600 -4.667 RESID 114 (Y): H 9.677 9.677 8.947 0.730 RESID 115 (N): N 123.274 123.274 117.148 6.126 RESID 115 (N): HA 5.098 5.098 5.211 -0.113 RESID 115 (N): C 174.355 174.355 173.318 1.037 RESID 115 (N): CA 51.046 51.046 52.128 -1.082 RESID 115 (N): CB 40.349 40.349 42.849 -2.500 RESID 115 (N): H 9.350 9.350 8.984 0.366 RESID 116 (I): N 130.611 130.611 122.525 8.086 RESID 116 (I): HA 4.239 4.239 4.667 -0.428 RESID 116 (I): C 173.998 173.998 173.966 0.032 RESID 116 (I): CA 62.199 62.199 59.950 2.249 RESID 116 (I): CB 37.100 37.100 38.767 -1.667 RESID 116 (I): H 9.473 9.473 8.383 1.090 RESID 117 (Q): N 121.633 121.633 125.174 -3.541 RESID 117 (Q): HA 5.935 5.935 4.972 0.963 RESID 117 (Q): C 177.902 177.902 175.978 1.924 RESID 117 (Q): CA 53.320 53.320 53.889 -0.569 RESID 117 (Q): CB 37.457 37.457 33.490 3.967 RESID 117 (Q): H 8.781 8.781 8.055 0.726 RESID 118 (D): N 116.836 116.836 120.639 -3.803 RESID 118 (D): HA 4.783 4.783 3.969 0.814 RESID 118 (D): C 178.084 178.084 177.033 1.051 RESID 118 (D): CA 54.770 54.770 56.383 -1.613 RESID 118 (D): CB 40.368 40.368 41.147 -0.779 RESID 118 (D): H 9.330 9.330 8.890 0.440 RESID 119 (G): N 111.037 111.037 108.232 2.805 RESID 119 (G): C 174.196 174.196 175.468 -1.272 RESID 119 (G): CA 46.976 46.976 45.126 1.850 RESID 119 (G): H 8.986 8.986 8.434 0.552 RESID 120 (K): N 114.809 114.809 122.998 -8.189 RESID 120 (K): HA 4.349 4.349 4.438 -0.089 RESID 120 (K): C 175.174 175.174 176.550 -1.376 RESID 120 (K): CA 55.933 55.933 55.207 0.726 RESID 120 (K): CB 32.476 32.476 32.378 0.098 RESID 120 (K): H 7.045 7.045 8.704 -1.659 RESID 121 (R): N 116.291 116.291 113.890 2.401 RESID 121 (R): HA 3.586 3.586 4.074 -0.488 RESID 121 (R): C 175.097 175.097 177.247 -2.150 RESID 121 (R): CA 58.069 58.069 56.858 1.211 RESID 121 (R): CB 26.623 26.623 26.758 -0.135 RESID 121 (R): H 7.683 7.683 7.929 -0.246 RESID 122 (T): N 113.730 113.730 109.468 4.262 RESID 122 (T): HA 4.540 4.540 4.181 0.359 RESID 122 (T): C 175.302 175.302 174.580 0.722 RESID 122 (T): CA 62.871 62.871 64.410 -1.539 RESID 122 (T): CB 71.552 71.552 69.850 1.702 RESID 122 (T): H 11.059 11.059 8.041 3.018 RESID 123 (V): N 118.350 118.350 114.097 4.253 RESID 123 (V): HA 4.810 4.810 4.786 0.024 RESID 123 (V): C 174.730 174.730 173.297 1.433 RESID 123 (V): CA 60.311 60.311 59.853 0.458 RESID 123 (V): CB 37.082 37.082 34.889 2.193 RESID 123 (V): H 8.181 8.181 7.437 0.744 RESID 124 (S): N 113.053 113.053 113.823 -0.770 RESID 124 (S): HA 5.820 5.820 5.149 0.671 RESID 124 (S): C 175.521 175.521 173.509 2.012 RESID 124 (S): CA 58.087 58.087 56.359 1.728 RESID 124 (S): CB 67.405 67.405 65.612 1.794 RESID 124 (S): H 9.138 9.138 8.547 0.591 RESID 125 (W): N 124.900 124.900 123.712 1.188 RESID 125 (W): HA 5.610 5.610 5.027 0.583 RESID 125 (W): C 178.114 178.114 177.339 0.775 RESID 125 (W): CA 55.474 55.474 56.183 -0.709 RESID 125 (W): CB 30.023 30.023 28.898 1.125 RESID 125 (W): H 8.843 8.843 8.202 0.641 RESID 126 (S): N 119.243 119.243 114.635 4.608 RESID 126 (S): HA 5.443 5.443 5.379 0.064 RESID 126 (S): C 171.668 171.668 172.951 -1.283 RESID 126 (S): CA 58.696 58.696 57.056 1.640 RESID 126 (S): CB 66.176 66.176 66.362 -0.186 RESID 126 (S): H 9.835 9.835 9.206 0.629 RESID 127 (L): N 113.708 113.708 117.737 -4.029 RESID 127 (L): HA 5.155 5.155 4.659 0.496 RESID 127 (L): C 176.563 176.563 176.641 -0.078 RESID 127 (L): CA 52.645 52.645 53.337 -0.692 RESID 127 (L): CB 43.696 43.696 45.085 -1.389 RESID 127 (L): H 6.559 6.559 8.234 -1.675 RESID 128 (N): N 121.739 121.739 118.059 3.680 RESID 128 (N): HA 4.689 4.689 4.929 -0.240 RESID 128 (N): C 175.452 175.452 175.360 0.092 RESID 128 (N): CA 56.007 56.007 54.763 1.244 RESID 128 (N): CB 39.291 39.291 40.461 -1.170 RESID 128 (N): H 8.662 8.662 9.341 -0.679 RESID 129 (N): N 119.586 119.586 116.416 3.170 RESID 129 (N): HA 4.997 4.997 4.926 0.071 RESID 129 (N): C 175.900 175.900 174.808 1.092 RESID 129 (N): CA 54.233 54.233 53.438 0.796 RESID 129 (N): CB 41.256 41.256 41.120 0.136 RESID 129 (N): H 10.962 10.962 8.804 2.158 RESID 130 (A): N 128.292 128.292 122.506 5.786 RESID 130 (A): HA 3.570 3.570 3.973 -0.403 RESID 130 (A): C 172.620 172.620 176.288 -3.668 RESID 130 (A): CA 52.639 52.639 53.460 -0.821 RESID 130 (A): CB 16.100 16.100 17.210 -1.110 RESID 130 (A): H 10.629 10.629 8.500 2.129 RESID 131 (T): N 105.584 105.584 111.002 -5.418 RESID 131 (T): HA 4.462 4.462 4.307 0.155 RESID 131 (T): C 173.552 173.552 174.460 -0.908 RESID 131 (T): CA 58.338 58.338 61.301 -2.963 RESID 131 (T): CB 71.569 71.569 70.169 1.400 RESID 131 (T): H 7.092 7.092 7.510 -0.418 RESID 132 (A): N 121.773 121.773 122.951 -1.178 RESID 132 (A): HA 3.749 3.749 4.071 -0.322 RESID 132 (A): C 178.819 178.819 178.577 0.242 RESID 132 (A): CA 54.284 54.284 52.766 1.518 RESID 132 (A): CB 18.227 18.227 18.791 -0.564 RESID 132 (A): H 8.952 8.952 8.310 0.642 RESID 133 (G): N 113.965 113.965 111.798 2.167 RESID 133 (G): C 173.453 173.453 174.193 -0.740 RESID 133 (G): CA 45.166 45.166 44.913 0.254 RESID 133 (G): H 9.016 9.016 8.753 0.263 RESID 134 (E): N 123.460 123.460 121.327 2.133 RESID 134 (E): HA 3.958 3.958 4.320 -0.362 RESID 134 (E): C 176.120 176.120 176.213 -0.093 RESID 134 (E): CA 57.399 57.399 55.871 1.528 RESID 134 (E): CB 31.385 31.385 31.042 0.343 RESID 134 (E): H 7.598 7.598 7.579 0.019 RESID 135 (E): N 122.633 122.633 126.106 -3.473 RESID 135 (E): HA 4.311 4.311 4.248 0.063 RESID 135 (E): C 176.014 176.014 176.365 -0.351 RESID 135 (E): CA 56.182 56.182 56.078 0.104 RESID 135 (E): CB 29.453 29.453 29.901 -0.448 RESID 135 (E): H 8.258 8.258 8.607 -0.349 RESID 136 (V): N 123.635 123.635 126.186 -2.551 RESID 136 (V): HA 3.692 3.692 3.808 -0.116 RESID 136 (V): C 173.932 173.932 174.759 -0.827 RESID 136 (V): CA 63.832 63.832 63.557 0.275 RESID 136 (V): CB 31.864 31.864 32.404 -0.540 RESID 136 (V): H 7.267 7.267 8.312 -1.045 RESID 137 (S): N 118.950 118.950 121.083 -2.133 RESID 137 (S): HA 4.887 4.887 4.838 0.049 RESID 137 (S): C 173.780 173.780 172.884 0.896 RESID 137 (S): CA 57.895 57.895 56.292 1.603 RESID 137 (S): CB 65.027 65.027 65.471 -0.444 RESID 137 (S): H 8.454 8.454 8.627 -0.173 RESID 138 (I): N 123.511 123.511 120.259 3.252 RESID 138 (I): HA 4.248 4.248 5.065 -0.817 RESID 138 (I): C 176.142 176.142 175.348 0.794 RESID 138 (I): CA 60.850 60.850 59.492 1.358 RESID 138 (I): CB 38.595 38.595 41.643 -3.048 RESID 138 (I): H 7.915 7.915 8.261 -0.346 RESID 139 (G): N 115.638 115.638 111.298 4.340 RESID 139 (G): C 171.947 171.947 172.169 -0.222 RESID 139 (G): CA 47.086 47.086 45.216 1.870 RESID 139 (G): H 8.490 8.490 8.293 0.197 RESID 140 (A): N 128.563 128.563 121.335 7.228 RESID 140 (A): HA 4.396 4.396 4.269 0.127 RESID 140 (A): C 177.956 177.956 177.061 0.895 RESID 140 (A): CA 52.646 52.646 52.527 0.119 RESID 140 (A): CB 19.204 19.204 19.331 -0.127 RESID 140 (A): H 8.531 8.531 8.148 0.383 RESID 141 (D): N 120.886 120.886 120.425 0.461 RESID 141 (D): HA 4.598 4.598 4.427 0.171 RESID 141 (D): C 175.411 175.411 176.203 -0.792 RESID 141 (D): CA 53.916 53.916 55.004 -1.088 RESID 141 (D): CB 40.692 40.692 40.975 -0.283 RESID 141 (D): H 8.507 8.507 8.302 0.205 RESID 142 (A): N 125.604 125.604 128.200 -2.596 RESID 142 (A): HA 4.517 4.517 4.343 0.174 RESID 142 (A): C 177.671 177.671 177.500 0.171 RESID 142 (A): CA 51.993 51.993 52.311 -0.318 RESID 142 (A): CB 21.535 21.535 20.081 1.454 RESID 142 (A): H 7.894 7.894 8.435 -0.541 RESID 143 (T): N 118.085 118.085 113.640 4.445 RESID 143 (T): HA 3.744 3.744 4.411 -0.667 RESID 143 (T): C 175.464 175.464 174.669 0.795 RESID 143 (T): CA 64.548 64.548 63.409 1.139 RESID 143 (T): CB 69.305 69.305 68.865 0.440 RESID 143 (T): H 8.268 8.268 8.808 -0.540 RESID 144 (F): N 118.635 118.635 118.256 0.379 RESID 144 (F): HA 4.346 4.346 4.721 -0.375 RESID 144 (F): C 176.209 176.209 175.182 1.027 RESID 144 (F): CA 61.462 61.462 57.489 3.973 RESID 144 (F): CB 39.604 39.604 39.515 0.089 RESID 144 (F): H 8.719 8.719 7.823 0.896 RESID 145 (S): N 113.446 113.446 116.661 -3.215 RESID 145 (S): HA 4.866 4.866 4.196 0.670 RESID 145 (S): C 176.605 176.605 175.866 0.739 RESID 145 (S): CA 59.432 59.432 57.499 1.933 RESID 145 (S): CB 62.167 62.167 63.189 -1.022 RESID 145 (S): H 8.657 8.657 7.291 1.366 RESID 146 (G): N 109.277 109.277 110.088 -0.811 RESID 146 (G): C 174.293 174.293 173.720 0.573 RESID 146 (G): CA 44.940 44.940 45.235 -0.295 RESID 146 (G): H 7.467 7.467 8.201 -0.734 RESID 147 (R): N 122.863 122.863 117.800 5.063 RESID 147 (R): HA 5.441 5.441 4.938 0.503 RESID 147 (R): C 173.849 173.849 174.586 -0.737 RESID 147 (R): CA 52.227 52.227 53.937 -1.710 RESID 147 (R): CB 32.597 32.597 33.239 -0.642 RESID 147 (R): H 7.556 7.556 7.223 0.333 RESID 148 (W): N 118.465 118.465 120.715 -2.250 RESID 148 (W): HA 4.846 4.846 5.060 -0.214 RESID 148 (W): C 174.353 174.353 174.355 -0.002 RESID 148 (W): CA 55.662 55.662 56.865 -1.203 RESID 148 (W): CB 31.999 31.999 33.181 -1.182 RESID 148 (W): H 8.709 8.709 9.336 -0.627 RESID 149 (V): N 125.852 125.852 118.490 7.362 RESID 149 (V): HA 4.143 4.143 4.579 -0.436 RESID 149 (V): C 173.613 173.613 173.144 0.469 RESID 149 (V): CA 61.740 61.740 59.783 1.957 RESID 149 (V): CB 32.383 32.383 35.370 -2.987 RESID 149 (V): H 9.700 9.700 8.943 0.757 RESID 150 (I): N 125.140 125.140 127.965 -2.825 RESID 150 (I): HA 4.862 4.862 5.081 -0.219 RESID 150 (I): C 175.661 175.661 174.352 1.309 RESID 150 (I): CA 60.821 60.821 59.653 1.168 RESID 150 (I): CB 38.820 38.820 40.020 -1.200 RESID 150 (I): H 7.747 7.747 7.960 -0.213 RESID 151 (E): N 126.762 126.762 126.910 -0.148 RESID 151 (E): HA 4.880 4.880 4.869 0.011 RESID 151 (E): C 174.424 174.424 174.811 -0.387 RESID 151 (E): CA 54.796 54.796 54.025 0.771 RESID 151 (E): CB 34.251 34.251 33.789 0.462 RESID 151 (E): H 8.892 8.892 8.752 0.140 RESID 152 (K): N 126.299 126.299 122.433 3.866 RESID 152 (K): HA 3.861 3.861 3.811 0.050 RESID 152 (K): C 176.282 176.282 176.634 -0.352 RESID 152 (K): CA 57.505 57.505 56.906 0.599 RESID 152 (K): CB 33.336 33.336 32.565 0.771 RESID 152 (K): H 8.640 8.640 8.321 0.319 N HA C CA CB H RESID 8 (H): ----- -0.061 ----- 0.735 -2.620 ----- RESID 9 (H): ----- 0.040 ----- -0.199 -2.711 ----- RESID 10 (H): -0.369 0.098 1.369 -0.407 -1.103 0.411 RESID 11 (S): 5.611 0.034 1.360 1.921 -1.684 0.929 RESID 12 (G): 3.569 ----- 0.343 0.118 ----- -0.029 RESID 13 (D): 0.222 -0.397 0.826 0.558 -1.560 0.074 RESID 14 (S): 1.311 -0.044 ----- -0.252 -0.726 0.106 RESID 15 (P): ----- -0.070 0.971 0.339 -0.312 ----- RESID 16 (A): -0.482 -0.149 1.564 0.234 -0.795 0.053 RESID 17 (V): 1.520 -0.139 0.253 0.292 -0.715 0.233 RESID 18 (T): 2.426 -0.036 -0.445 0.011 0.199 -0.154 RESID 19 (L): 5.930 0.369 0.184 -0.106 2.125 0.090 RESID 20 (S): -0.972 0.025 0.861 -0.807 -0.633 -0.945 RESID 21 (A): 0.867 -0.309 0.080 1.487 0.339 0.155 RESID 22 (G): -1.688 ----- -1.323 0.112 ----- -0.651 RESID 23 (N): 0.804 0.193 0.682 -0.751 -0.924 -0.319 RESID 24 (Y): -0.560 0.104 1.259 0.868 0.121 0.908 RESID 25 (I): 2.461 0.054 1.009 0.838 -0.799 -0.065 RESID 26 (I): 1.014 -0.216 0.022 0.213 1.106 0.480 RESID 27 (Y): -2.633 0.624 0.602 -0.240 0.626 0.269 RESID 28 (N): 2.235 -0.401 -2.180 2.442 1.692 0.126 RESID 29 (R): -5.210 -0.157 -3.888 0.681 0.285 -0.497 RESID 30 (V): 0.952 0.111 0.377 -1.052 -1.803 1.249 RESID 31 (L): 11.457 0.497 2.657 -1.492 4.374 1.347 RESID 32 (S): 1.153 0.632 ----- -0.027 -1.991 0.741 RESID 33 (P): ----- -0.628 -1.725 0.917 0.687 ----- RESID 34 (R): -8.928 0.053 0.128 -0.389 -0.167 -0.459 RESID 35 (G): 2.866 ----- -0.799 2.034 ----- 0.952 RESID 36 (E): -2.095 -0.308 1.223 0.986 -2.831 -0.430 RESID 37 (K): 3.643 0.310 0.695 -0.778 0.913 0.019 RESID 38 (L): 1.740 -0.721 -0.817 -0.422 -1.528 1.634 RESID 39 (A): 1.261 -0.104 2.571 -0.000 0.492 0.328 RESID 40 (L): 3.819 -0.129 1.779 0.690 0.541 1.063 RESID 41 (T): 1.749 -0.263 -0.737 1.801 0.935 0.584 RESID 42 (Y): 0.768 0.561 ----- -3.821 -0.137 0.565 RESID 43 (P): ----- 0.098 ----- 0.588 -0.219 ----- RESID 44 (G): 7.021 ----- -1.358 1.099 ----- 1.318 RESID 45 (R): -2.578 0.038 1.465 -0.597 1.600 -0.761 RESID 46 (Q): 1.097 -0.066 0.549 1.087 0.811 0.140 RESID 47 (R): -3.536 -0.488 -1.236 1.664 1.981 0.818 RESID 48 (T): -0.519 0.192 ----- 0.147 1.030 0.521 RESID 49 (P): ----- -0.266 -0.969 1.393 0.535 ----- RESID 50 (V): 2.380 -0.222 -1.184 2.623 -1.848 -0.254 RESID 51 (T): -5.237 0.445 1.792 -1.859 1.020 -1.016 RESID 52 (V): -10.209 0.161 1.546 -1.337 -0.223 -0.501 RESID 53 (S): -4.585 -0.303 ----- 0.368 -0.478 -0.279 RESID 54 (P): ----- -0.065 1.458 0.374 -0.309 ----- RESID 55 (L): 7.828 -0.104 3.010 2.442 -0.898 0.448 RESID 56 (D): 4.378 -0.062 0.778 -0.229 -1.676 0.849 RESID 57 (G): 0.399 ----- 0.056 1.057 ----- -0.602 RESID 58 (S): 0.425 -0.258 1.319 1.204 -0.057 0.488 RESID 59 (S): 3.713 -0.060 0.850 1.856 0.385 0.292 RESID 60 (E): -1.542 0.126 -0.228 1.062 -1.496 0.989 RESID 61 (Q): 3.576 0.266 -1.786 0.019 -1.811 0.094 RESID 62 (A): -0.225 0.581 1.421 -0.323 -0.161 0.233 RESID 63 (W): 5.182 -0.343 -0.960 -0.293 -1.769 0.613 RESID 64 (I): 3.227 -0.245 2.789 0.417 -0.780 0.830 RESID 65 (L): 3.324 -0.070 2.559 0.485 -3.705 0.140 RESID 66 (R): -4.488 -0.159 0.551 0.476 -1.551 0.110 RESID 67 (S): 1.658 -0.057 0.921 -0.358 -0.553 -0.110 RESID 68 (Y): 3.389 -0.199 -0.073 1.028 -2.039 -0.114 RESID 69 (D): -3.107 -0.256 0.473 -0.828 -0.666 -0.569 RESID 70 (S): 3.256 0.120 1.234 -0.004 -0.556 0.043 RESID 71 (N): 1.269 -0.044 0.102 0.526 0.208 -0.294 RESID 72 (S): -0.826 -0.055 0.404 0.174 -1.346 -0.230 RESID 73 (N): -0.028 0.044 -0.396 0.180 0.132 -0.055 RESID 74 (T): -4.810 0.264 2.951 -1.659 1.945 -0.101 RESID 75 (W): 1.602 -0.159 -0.300 1.334 0.016 0.044 RESID 76 (T): -3.949 0.103 -0.115 -0.817 1.664 0.054 RESID 77 (I): -2.130 -0.097 0.987 1.958 1.179 0.880 RESID 78 (S): 0.756 0.321 ----- -0.293 -0.778 0.563 RESID 79 (P): ----- -0.339 0.201 0.775 -1.413 ----- RESID 80 (V): 2.107 -0.275 1.050 1.397 0.388 -0.532 RESID 81 (G): -2.311 ----- 0.139 0.052 ----- 0.635 RESID 82 (S): -4.171 -0.274 ----- -1.112 -1.531 -0.259 RESID 83 (P): ----- -0.293 0.066 0.677 1.008 ----- RESID 84 (N): 2.737 0.405 0.899 -0.841 0.741 0.241 RESID 85 (S): 1.924 -0.281 0.384 1.972 -1.470 0.192 RESID 86 (Q): 1.728 -0.101 ----- -0.185 -0.071 0.345 RESID 87 (I): 0.287 -0.600 0.359 4.597 -0.531 0.693 RESID 88 (G): 3.617 ----- -0.248 -1.320 ----- 0.645 RESID 89 (W): 0.612 -0.853 1.060 0.527 -2.161 0.014 RESID 90 (G): 4.720 ----- 1.223 0.565 ----- 0.643 RESID 91 (A): 1.721 0.086 -0.452 0.063 -0.421 0.195 RESID 92 (G): -3.710 ----- -0.308 0.499 ----- 0.157 RESID 93 (N): -2.314 -0.322 -1.273 0.581 -0.639 0.375 RESID 94 (V): -0.283 0.443 ----- -1.408 -0.087 -0.458 RESID 95 (P): ----- -0.049 -0.054 -1.199 -0.754 ----- RESID 96 (V): -4.000 -0.129 -1.375 -0.746 1.671 -0.661 RESID 97 (V): -0.891 -0.049 -0.739 0.482 -0.866 0.740 RESID 98 (L): 3.922 0.057 ----- 1.148 1.259 0.043 RESID 99 (P): ----- 0.082 ----- -0.199 -0.614 ----- RESID 100 (P): ----- -0.493 1.526 0.770 -0.162 ----- RESID 101 (N): -5.495 -0.103 -1.907 -0.225 -2.033 -2.022 RESID 102 (N): -2.012 -0.857 -0.596 1.286 -3.018 0.463 RESID 103 (Y): -1.764 0.195 0.226 -2.224 -0.916 0.260 RESID 104 (V): 1.411 -0.007 0.638 -1.450 -0.146 -0.420 RESID 105 (W): -0.148 -0.244 -0.494 -0.582 -0.183 -0.033 RESID 106 (T): 1.455 0.061 -0.273 -1.939 0.268 0.280 RESID 107 (L): -1.665 -0.178 ----- 0.496 1.084 -1.080 RESID 108 (T): 0.036 0.100 -0.272 -0.630 0.869 0.104 RESID 109 (L): -0.236 -0.445 -1.242 -0.128 -2.549 0.214 RESID 110 (T): 3.476 0.347 ----- -0.359 2.129 -0.900 RESID 111 (S): ----- -0.027 0.086 0.620 -0.246 ----- RESID 112 (G): 2.448 ----- 0.411 -0.717 ----- 0.943 RESID 113 (G): -1.646 ----- 4.035 -3.003 ----- 0.230 RESID 114 (Y): 4.278 -0.606 1.457 4.525 -4.667 0.730 RESID 115 (N): 6.126 -0.113 1.037 -1.082 -2.500 0.366 RESID 116 (I): 8.086 -0.428 0.032 2.249 -1.667 1.090 RESID 117 (Q): -3.541 0.963 1.924 -0.569 3.967 0.726 RESID 118 (D): -3.803 0.814 1.051 -1.613 -0.779 0.440 RESID 119 (G): 2.805 ----- -1.272 1.850 ----- 0.552 RESID 120 (K): -8.189 -0.089 -1.376 0.726 0.098 -1.659 RESID 121 (R): 2.401 -0.488 -2.150 1.211 -0.135 -0.246 RESID 122 (T): 4.262 0.359 0.722 -1.539 1.702 3.018 RESID 123 (V): 4.253 0.024 1.433 0.458 2.193 0.744 RESID 124 (S): -0.770 0.671 2.012 1.728 1.794 0.591 RESID 125 (W): 1.188 0.583 0.775 -0.709 1.125 0.641 RESID 126 (S): 4.608 0.064 -1.283 1.640 -0.186 0.629 RESID 127 (L): -4.029 0.496 -0.078 -0.692 -1.389 -1.675 RESID 128 (N): 3.680 -0.240 0.092 1.244 -1.170 -0.679 RESID 129 (N): 3.170 0.071 1.092 0.796 0.136 2.158 RESID 130 (A): 5.786 -0.403 -3.668 -0.821 -1.110 2.129 RESID 131 (T): -5.418 0.155 -0.908 -2.963 1.400 -0.418 RESID 132 (A): -1.178 -0.322 0.242 1.518 -0.564 0.642 RESID 133 (G): 2.167 ----- -0.740 0.254 ----- 0.263 RESID 134 (E): 2.133 -0.362 -0.093 1.528 0.343 0.019 RESID 135 (E): -3.473 0.063 -0.351 0.104 -0.448 -0.349 RESID 136 (V): -2.551 -0.116 -0.827 0.275 -0.540 -1.045 RESID 137 (S): -2.133 0.049 0.896 1.603 -0.444 -0.173 RESID 138 (I): 3.252 -0.817 0.794 1.358 -3.048 -0.346 RESID 139 (G): 4.340 ----- -0.222 1.870 ----- 0.197 RESID 140 (A): 7.228 0.127 0.895 0.119 -0.127 0.383 RESID 141 (D): 0.461 0.171 -0.792 -1.088 -0.283 0.205 RESID 142 (A): -2.596 0.174 0.171 -0.318 1.454 -0.541 RESID 143 (T): 4.445 -0.667 0.795 1.139 0.440 -0.540 RESID 144 (F): 0.379 -0.375 1.027 3.973 0.089 0.896 RESID 145 (S): -3.215 0.670 0.739 1.933 -1.022 1.366 RESID 146 (G): -0.811 ----- 0.573 -0.295 ----- -0.734 RESID 147 (R): 5.063 0.503 -0.737 -1.710 -0.642 0.333 RESID 148 (W): -2.250 -0.214 -0.002 -1.203 -1.182 -0.627 RESID 149 (V): 7.362 -0.436 0.469 1.957 -2.987 0.757 RESID 150 (I): -2.825 -0.219 1.309 1.168 -1.200 -0.213 RESID 151 (E): -0.148 0.011 -0.387 0.771 0.462 0.140 RESID 152 (K): 3.866 0.050 -0.352 0.599 0.771 0.319 DATA CS_STAT_INFO N RMS: 3.633 ppm Count: 132 Average Difference: -0.660 +/- 3.586 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 162 Average Difference: 0.017 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 129 Average Difference: -0.270 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 146 Average Difference: -0.272 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 130 Average Difference: 0.304 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 132 Average Difference: -0.186 +/- 0.714 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.524 -2.230 RESID 8 (H): HA 4.622 4.622 4.471 0.151 RESID 8 (H): CA 55.661 55.661 54.962 0.698 RESID 8 (H): CB 29.880 29.880 31.652 -1.772 RESID 9 (H): HA 4.646 4.646 4.596 0.050 RESID 9 (H): CA 55.684 55.684 57.217 -1.533 RESID 9 (H): CB 29.831 29.831 30.410 -0.579 RESID 10 (H): N 120.811 120.811 118.325 2.486 RESID 10 (H): HA 4.680 4.680 4.669 0.011 RESID 10 (H): C 174.875 174.875 173.194 1.681 RESID 10 (H): CA 55.746 55.746 54.992 0.754 RESID 10 (H): CB 29.889 29.889 31.238 -1.349 RESID 10 (H): H 8.583 8.583 7.572 1.011 RESID 11 (S): N 118.009 118.009 117.602 0.407 RESID 11 (S): HA 4.424 4.424 4.332 0.092 RESID 11 (S): C 174.962 174.962 172.500 2.462 RESID 11 (S): CA 58.660 58.660 56.875 1.785 RESID 11 (S): CB 63.822 63.822 65.234 -1.413 RESID 11 (S): H 8.438 8.438 7.623 0.815 RESID 12 (G): N 111.011 111.011 108.912 2.099 RESID 12 (G): C 173.907 173.907 173.783 0.124 RESID 12 (G): CA 45.421 45.421 45.395 0.026 RESID 12 (G): H 8.433 8.433 8.314 0.119 RESID 13 (D): N 120.291 120.291 119.479 0.812 RESID 13 (D): HA 4.662 4.662 4.853 -0.191 RESID 13 (D): C 176.115 176.115 175.756 0.359 RESID 13 (D): CA 54.303 54.303 54.114 0.189 RESID 13 (D): CB 41.465 41.465 41.427 0.038 RESID 13 (D): H 8.153 8.153 8.131 0.022 RESID 14 (S): N 116.987 116.987 115.572 1.415 RESID 14 (S): HA 4.754 4.754 4.779 -0.025 RESID 14 (S): CA 56.469 56.469 56.688 -0.219 RESID 14 (S): CB 63.553 63.553 64.726 -1.173 RESID 14 (S): H 8.210 8.210 7.596 0.614 RESID 15 (P): HA 4.442 4.442 4.633 -0.191 RESID 15 (P): C 176.424 176.424 176.104 0.320 RESID 15 (P): CA 63.233 63.233 62.600 0.633 RESID 15 (P): CB 32.148 32.148 32.031 0.117 RESID 16 (A): N 124.219 124.219 124.775 -0.556 RESID 16 (A): HA 4.350 4.350 4.625 -0.275 RESID 16 (A): C 177.552 177.552 177.111 0.441 RESID 16 (A): CA 52.433 52.433 52.019 0.414 RESID 16 (A): CB 19.319 19.319 19.703 -0.384 RESID 16 (A): H 8.284 8.284 8.241 0.043 RESID 17 (V): N 119.504 119.504 119.914 -0.410 RESID 17 (V): HA 4.249 4.249 4.167 0.082 RESID 17 (V): C 176.322 176.322 176.009 0.313 RESID 17 (V): CA 62.278 62.278 62.653 -0.375 RESID 17 (V): CB 32.957 32.957 32.342 0.615 RESID 17 (V): H 8.046 8.046 7.833 0.213 RESID 18 (T): N 118.186 118.186 117.749 0.437 RESID 18 (T): HA 4.473 4.473 4.583 -0.110 RESID 18 (T): C 174.248 174.248 174.634 -0.386 RESID 18 (T): CA 61.565 61.565 61.235 0.330 RESID 18 (T): CB 70.165 70.165 69.459 0.706 RESID 18 (T): H 8.276 8.276 8.319 -0.043 RESID 19 (L): N 125.265 125.265 119.636 5.629 RESID 19 (L): HA 4.293 4.293 4.006 0.287 RESID 19 (L): C 175.689 175.689 175.411 0.278 RESID 19 (L): CA 55.427 55.427 55.489 -0.062 RESID 19 (L): CB 43.279 43.279 41.051 2.228 RESID 19 (L): H 8.091 8.091 8.265 -0.174 RESID 20 (S): N 114.622 114.622 114.250 0.372 RESID 20 (S): HA 4.947 4.947 4.909 0.038 RESID 20 (S): C 174.220 174.220 172.786 1.434 RESID 20 (S): CA 56.583 56.583 57.311 -0.728 RESID 20 (S): CB 65.653 65.653 64.707 0.946 RESID 20 (S): H 7.316 7.316 8.016 -0.700 RESID 21 (A): N 125.517 125.517 123.275 2.242 RESID 21 (A): HA 4.668 4.668 4.956 -0.288 RESID 21 (A): C 177.960 177.960 177.715 0.245 RESID 21 (A): CA 54.010 54.010 52.439 1.571 RESID 21 (A): CB 19.225 19.225 19.623 -0.398 RESID 21 (A): H 8.993 8.993 8.503 0.490 RESID 22 (G): N 109.543 109.543 110.936 -1.393 RESID 22 (G): C 170.422 170.422 171.942 -1.520 RESID 22 (G): CA 45.381 45.381 45.238 0.143 RESID 22 (G): H 8.411 8.411 9.028 -0.617 RESID 23 (N): N 119.649 119.649 119.185 0.464 RESID 23 (N): HA 5.887 5.887 5.651 0.236 RESID 23 (N): C 175.207 175.207 174.600 0.607 RESID 23 (N): CA 51.821 51.821 52.724 -0.903 RESID 23 (N): CB 38.755 38.755 39.312 -0.557 RESID 23 (N): H 8.092 8.092 8.419 -0.327 RESID 24 (Y): N 120.889 120.889 121.725 -0.836 RESID 24 (Y): HA 5.255 5.255 5.149 0.106 RESID 24 (Y): C 175.667 175.667 174.482 1.185 RESID 24 (Y): CA 58.113 58.113 57.227 0.886 RESID 24 (Y): CB 43.826 43.826 43.658 0.168 RESID 24 (Y): H 9.914 9.914 9.006 0.908 RESID 25 (I): N 115.978 115.978 113.849 2.129 RESID 25 (I): HA 5.086 5.086 5.018 0.068 RESID 25 (I): C 175.200 175.200 174.084 1.116 RESID 25 (I): CA 60.545 60.545 59.740 0.805 RESID 25 (I): CB 41.122 41.122 41.476 -0.354 RESID 25 (I): H 9.216 9.216 9.263 -0.047 RESID 26 (I): N 123.957 123.957 122.978 0.979 RESID 26 (I): HA 4.976 4.976 5.310 -0.334 RESID 26 (I): C 174.810 174.810 174.994 -0.184 RESID 26 (I): CA 60.609 60.609 60.189 0.420 RESID 26 (I): CB 41.122 41.122 40.223 0.899 RESID 26 (I): H 9.559 9.559 8.910 0.649 RESID 27 (Y): N 121.371 121.371 123.978 -2.607 RESID 27 (Y): HA 6.190 6.190 5.563 0.627 RESID 27 (Y): C 173.963 173.963 173.478 0.485 RESID 27 (Y): CA 54.669 54.669 54.951 -0.282 RESID 27 (Y): CB 41.698 41.698 41.073 0.625 RESID 27 (Y): H 9.378 9.378 8.982 0.396 RESID 28 (N): N 121.991 121.991 119.967 2.024 RESID 28 (N): HA 3.768 3.768 3.908 -0.140 RESID 28 (N): C 174.352 174.352 176.095 -1.743 RESID 28 (N): CA 55.120 55.120 53.393 1.727 RESID 28 (N): CB 41.446 41.446 39.846 1.600 RESID 28 (N): H 8.466 8.466 8.457 0.009 RESID 29 (R): N 121.103 121.103 127.661 -6.558 RESID 29 (R): HA 3.861 3.861 4.189 -0.328 RESID 29 (R): C 173.635 173.635 177.420 -3.785 RESID 29 (R): CA 59.293 59.293 57.138 2.155 RESID 29 (R): CB 30.399 30.399 29.784 0.615 RESID 29 (R): H 7.756 7.756 8.376 -0.620 RESID 30 (V): N 118.412 118.412 117.568 0.844 RESID 30 (V): HA 3.944 3.944 3.824 0.120 RESID 30 (V): C 176.199 176.199 175.608 0.591 RESID 30 (V): CA 62.577 62.577 63.586 -1.009 RESID 30 (V): CB 30.222 30.222 32.351 -2.129 RESID 30 (V): H 8.976 8.976 7.773 1.203 RESID 31 (L): N 125.418 125.418 115.439 9.979 RESID 31 (L): HA 4.485 4.485 4.058 0.427 RESID 31 (L): C 179.123 179.123 176.668 2.455 RESID 31 (L): CA 54.025 54.025 55.724 -1.699 RESID 31 (L): CB 45.581 45.581 41.318 4.263 RESID 31 (L): H 8.856 8.856 7.510 1.346 RESID 32 (S): N 116.890 116.890 116.163 0.727 RESID 32 (S): HA 5.365 5.365 4.694 0.671 RESID 32 (S): CA 57.269 57.269 56.327 0.942 RESID 32 (S): CB 62.213 62.213 64.155 -1.942 RESID 32 (S): H 9.307 9.307 8.388 0.919 RESID 33 (P): HA 3.880 3.880 4.447 -0.567 RESID 33 (P): C 175.137 175.137 177.619 -2.482 RESID 33 (P): CA 65.285 65.285 64.400 0.885 RESID 33 (P): CB 32.031 32.031 31.613 0.418 RESID 34 (R): N 110.279 110.279 119.363 -9.084 RESID 34 (R): HA 4.492 4.492 4.273 0.219 RESID 34 (R): C 176.844 176.844 177.147 -0.303 RESID 34 (R): CA 54.436 54.436 55.565 -1.129 RESID 34 (R): CB 30.584 30.584 30.290 0.294 RESID 34 (R): H 7.257 7.257 7.794 -0.537 RESID 35 (G): N 110.288 110.288 106.393 3.895 RESID 35 (G): C 173.336 173.336 173.885 -0.549 RESID 35 (G): CA 47.030 47.030 45.155 1.875 RESID 35 (G): H 8.589 8.589 7.889 0.700 RESID 36 (E): N 116.838 116.838 118.455 -1.617 RESID 36 (E): HA 4.348 4.348 4.617 -0.269 RESID 36 (E): C 176.915 176.915 175.497 1.418 RESID 36 (E): CA 54.907 54.907 54.043 0.864 RESID 36 (E): CB 30.415 30.415 32.604 -2.189 RESID 36 (E): H 7.769 7.769 7.790 -0.021 RESID 37 (K): N 123.775 123.775 120.315 3.460 RESID 37 (K): HA 4.423 4.423 4.056 0.367 RESID 37 (K): C 176.067 176.067 175.445 0.622 RESID 37 (K): CA 56.901 56.901 57.523 -0.621 RESID 37 (K): CB 33.674 33.674 32.719 0.955 RESID 37 (K): H 8.667 8.667 8.620 0.047 RESID 38 (L): N 126.658 126.658 125.549 1.109 RESID 38 (L): HA 4.227 4.227 4.922 -0.695 RESID 38 (L): C 174.332 174.332 175.064 -0.732 RESID 38 (L): CA 53.343 53.343 53.672 -0.329 RESID 38 (L): CB 41.651 41.651 43.208 -1.557 RESID 38 (L): H 10.455 10.455 8.752 1.703 RESID 39 (A): N 127.018 127.018 126.109 0.909 RESID 39 (A): HA 5.229 5.229 5.269 -0.040 RESID 39 (A): C 178.694 178.694 176.208 2.486 RESID 39 (A): CA 50.225 50.225 50.312 -0.087 RESID 39 (A): CB 21.349 21.349 20.657 0.692 RESID 39 (A): H 8.773 8.773 8.597 0.176 RESID 40 (L): N 126.771 126.771 123.738 3.033 RESID 40 (L): HA 4.354 4.354 4.521 -0.167 RESID 40 (L): C 178.309 178.309 176.583 1.726 RESID 40 (L): CA 56.845 56.845 56.116 0.729 RESID 40 (L): CB 43.323 43.323 42.930 0.393 RESID 40 (L): H 9.665 9.665 8.744 0.921 RESID 41 (T): N 126.578 126.578 124.852 1.726 RESID 41 (T): HA 4.916 4.916 5.199 -0.283 RESID 41 (T): C 172.547 172.547 173.369 -0.822 RESID 41 (T): CA 63.253 63.253 61.461 1.792 RESID 41 (T): CB 71.832 71.832 70.645 1.187 RESID 41 (T): H 9.802 9.802 9.098 0.704 RESID 42 (Y): N 130.506 130.506 129.666 0.840 RESID 42 (Y): HA 5.102 5.102 4.647 0.455 RESID 42 (Y): CA 53.986 53.986 58.131 -4.145 RESID 42 (Y): CB 39.155 39.155 38.697 0.458 RESID 42 (Y): H 9.428 9.428 9.186 0.242 RESID 43 (P): HA 4.490 4.490 4.309 0.181 RESID 43 (P): CA 63.573 63.573 63.074 0.499 RESID 43 (P): CB 32.644 32.644 32.333 0.311 RESID 44 (G): N 113.736 113.736 105.387 8.349 RESID 44 (G): C 171.790 171.790 172.765 -0.975 RESID 44 (G): CA 45.716 45.716 44.662 1.054 RESID 44 (G): H 8.337 8.337 7.145 1.192 RESID 45 (R): N 113.899 113.899 116.507 -2.608 RESID 45 (R): HA 4.576 4.576 4.529 0.047 RESID 45 (R): C 175.151 175.151 173.619 1.532 RESID 45 (R): CA 54.165 54.165 54.673 -0.508 RESID 45 (R): CB 33.219 33.219 31.823 1.396 RESID 45 (R): H 6.463 6.463 7.246 -0.783 RESID 46 (Q): N 119.000 119.000 119.333 -0.333 RESID 46 (Q): HA 4.449 4.449 4.488 -0.039 RESID 46 (Q): C 177.282 177.282 176.343 0.939 RESID 46 (Q): CA 56.613 56.613 55.108 1.504 RESID 46 (Q): CB 30.496 30.496 29.563 0.933 RESID 46 (Q): H 8.683 8.683 8.534 0.149 RESID 47 (R): N 113.526 113.526 117.690 -4.164 RESID 47 (R): HA 3.530 3.530 4.032 -0.502 RESID 47 (R): C 174.130 174.130 175.280 -1.150 RESID 47 (R): CA 58.816 58.816 56.843 1.974 RESID 47 (R): CB 29.070 29.070 27.178 1.892 RESID 47 (R): H 9.677 9.677 8.636 1.041 RESID 48 (T): N 114.672 114.672 115.020 -0.348 RESID 48 (T): HA 4.938 4.938 4.738 0.200 RESID 48 (T): CA 59.987 59.987 59.876 0.111 RESID 48 (T): CB 71.947 71.947 71.069 0.879 RESID 48 (T): H 8.104 8.104 7.605 0.499 RESID 49 (P): HA 4.368 4.368 4.672 -0.304 RESID 49 (P): C 175.651 175.651 176.478 -0.827 RESID 49 (P): CA 64.181 64.181 62.748 1.433 RESID 49 (P): CB 32.697 32.697 32.140 0.557 RESID 50 (V): N 122.562 122.562 119.599 2.963 RESID 50 (V): HA 3.947 3.947 4.256 -0.309 RESID 50 (V): C 174.493 174.493 175.936 -1.443 RESID 50 (V): CA 63.811 63.811 60.727 3.084 RESID 50 (V): CB 32.168 32.168 33.576 -1.408 RESID 50 (V): H 8.123 8.123 8.245 -0.122 RESID 51 (T): N 113.549 113.549 118.205 -4.656 RESID 51 (T): HA 5.372 5.372 4.822 0.550 RESID 51 (T): C 174.841 174.841 172.686 2.155 RESID 51 (T): CA 59.196 59.196 61.130 -1.934 RESID 51 (T): CB 72.703 72.703 71.898 0.805 RESID 51 (T): H 7.057 7.057 8.231 -1.174 RESID 52 (V): N 107.374 107.374 121.176 -13.802 RESID 52 (V): HA 5.514 5.514 5.053 0.461 RESID 52 (V): C 175.697 175.697 173.984 1.713 RESID 52 (V): CA 58.472 58.472 60.009 -1.537 RESID 52 (V): CB 34.774 34.774 34.934 -0.160 RESID 52 (V): H 8.062 8.062 8.661 -0.599 RESID 53 (S): N 114.662 114.662 122.262 -7.600 RESID 53 (S): HA 4.690 4.690 4.947 -0.257 RESID 53 (S): CA 56.828 56.828 55.707 1.121 RESID 53 (S): CB 64.789 64.789 65.573 -0.784 RESID 53 (S): H 8.681 8.681 9.199 -0.518 RESID 54 (P): HA 4.776 4.776 4.778 -0.002 RESID 54 (P): C 177.724 177.724 176.089 1.635 RESID 54 (P): CA 63.425 63.425 63.183 0.242 RESID 54 (P): CB 32.097 32.097 32.365 -0.268 RESID 55 (L): N 128.655 128.655 121.463 7.192 RESID 55 (L): HA 4.527 4.527 4.598 -0.071 RESID 55 (L): C 178.696 178.696 175.719 2.977 RESID 55 (L): CA 56.246 56.246 54.171 2.075 RESID 55 (L): CB 43.606 43.606 44.577 -0.971 RESID 55 (L): H 8.675 8.675 7.899 0.776 RESID 56 (D): N 126.651 126.651 124.572 2.079 RESID 56 (D): HA 4.709 4.709 4.832 -0.123 RESID 56 (D): C 177.729 177.729 176.852 0.877 RESID 56 (D): CA 53.623 53.623 54.440 -0.817 RESID 56 (D): CB 41.632 41.632 44.132 -2.500 RESID 56 (D): H 9.683 9.683 9.627 0.056 RESID 57 (G): N 109.299 109.299 108.557 0.742 RESID 57 (G): C 174.558 174.558 174.151 0.407 RESID 57 (G): CA 45.955 45.955 44.935 1.020 RESID 57 (G): H 8.157 8.157 8.585 -0.428 RESID 58 (S): N 116.740 116.740 115.851 0.889 RESID 58 (S): HA 4.288 4.288 4.472 -0.184 RESID 58 (S): C 177.252 177.252 176.265 0.987 RESID 58 (S): CA 58.737 58.737 57.309 1.428 RESID 58 (S): CB 64.576 64.576 64.216 0.360 RESID 58 (S): H 8.328 8.328 7.956 0.372 RESID 59 (S): N 119.768 119.768 120.432 -0.664 RESID 59 (S): HA 4.046 4.046 4.207 -0.161 RESID 59 (S): C 176.671 176.671 175.599 1.072 RESID 59 (S): CA 61.691 61.691 60.022 1.669 RESID 59 (S): CB 63.154 63.154 62.969 0.185 RESID 59 (S): H 9.020 9.020 8.821 0.199 RESID 60 (E): N 119.133 119.133 120.420 -1.287 RESID 60 (E): HA 4.186 4.186 4.062 0.124 RESID 60 (E): C 177.435 177.435 177.093 0.342 RESID 60 (E): CA 60.033 60.033 58.251 1.782 RESID 60 (E): CB 28.226 28.226 29.951 -1.725 RESID 60 (E): H 8.832 8.832 7.625 1.207 RESID 61 (Q): N 118.818 118.818 113.736 5.082 RESID 61 (Q): HA 5.177 5.177 5.033 0.144 RESID 61 (Q): C 173.254 173.254 174.945 -1.691 RESID 61 (Q): CA 54.373 54.373 54.446 -0.073 RESID 61 (Q): CB 27.922 27.922 30.198 -2.276 RESID 61 (Q): H 7.648 7.648 7.500 0.148 RESID 62 (A): N 122.562 122.562 122.472 0.090 RESID 62 (A): HA 5.064 5.064 4.629 0.435 RESID 62 (A): C 176.637 176.637 174.980 1.657 RESID 62 (A): CA 51.179 51.179 50.905 0.274 RESID 62 (A): CB 20.595 20.595 21.675 -1.080 RESID 62 (A): H 7.315 7.315 6.908 0.407 RESID 63 (W): N 124.787 124.787 119.184 5.603 RESID 63 (W): HA 4.964 4.964 5.348 -0.384 RESID 63 (W): C 174.351 174.351 175.317 -0.966 RESID 63 (W): CA 55.902 55.902 56.109 -0.207 RESID 63 (W): CB 32.117 32.117 33.829 -1.712 RESID 63 (W): H 9.544 9.544 9.076 0.468 RESID 64 (I): N 122.482 122.482 119.294 3.188 RESID 64 (I): HA 4.694 4.694 4.947 -0.253 RESID 64 (I): C 177.078 177.078 174.318 2.760 RESID 64 (I): CA 61.031 61.031 60.596 0.435 RESID 64 (I): CB 40.369 40.369 41.102 -0.733 RESID 64 (I): H 10.235 10.235 9.426 0.809 RESID 65 (L): N 132.183 132.183 128.843 3.340 RESID 65 (L): HA 5.465 5.465 5.502 -0.037 RESID 65 (L): C 177.048 177.048 174.468 2.580 RESID 65 (L): CA 54.349 54.349 53.793 0.556 RESID 65 (L): CB 42.344 42.344 46.191 -3.848 RESID 65 (L): H 9.432 9.432 9.312 0.120 RESID 66 (R): N 120.807 120.807 125.741 -4.934 RESID 66 (R): HA 4.888 4.888 4.936 -0.048 RESID 66 (R): C 175.275 175.275 174.453 0.822 RESID 66 (R): CA 55.055 55.055 54.491 0.564 RESID 66 (R): CB 32.991 32.991 34.345 -1.354 RESID 66 (R): H 8.491 8.491 8.570 -0.079 RESID 67 (S): N 119.709 119.709 117.799 1.910 RESID 67 (S): HA 3.186 3.186 3.467 -0.281 RESID 67 (S): C 174.508 174.508 173.647 0.861 RESID 67 (S): CA 58.521 58.521 58.858 -0.338 RESID 67 (S): CB 62.590 62.590 63.254 -0.664 RESID 67 (S): H 8.557 8.557 8.686 -0.129 RESID 68 (Y): N 131.011 131.011 127.591 3.420 RESID 68 (Y): HA 4.448 4.448 4.630 -0.182 RESID 68 (Y): C 174.687 174.687 174.828 -0.141 RESID 68 (Y): CA 59.765 59.765 58.858 0.907 RESID 68 (Y): CB 38.988 38.988 40.760 -1.772 RESID 68 (Y): H 8.531 8.531 8.609 -0.078 RESID 69 (D): N 117.066 117.066 119.818 -2.752 RESID 69 (D): HA 4.625 4.625 4.844 -0.219 RESID 69 (D): C 176.455 176.455 176.383 0.072 RESID 69 (D): CA 53.091 53.091 53.797 -0.706 RESID 69 (D): CB 42.147 42.147 42.729 -0.582 RESID 69 (D): H 7.122 7.122 7.537 -0.415 RESID 70 (S): N 122.869 122.869 119.829 3.040 RESID 70 (S): HA 4.270 4.270 3.942 0.328 RESID 70 (S): C 177.010 177.010 175.893 1.117 RESID 70 (S): CA 60.837 60.837 61.673 -0.836 RESID 70 (S): CB 62.722 62.722 63.385 -0.663 RESID 70 (S): H 8.757 8.757 8.756 0.001 RESID 71 (N): N 119.873 119.873 115.571 4.302 RESID 71 (N): HA 4.571 4.571 4.593 -0.022 RESID 71 (N): C 176.226 176.226 176.240 -0.014 RESID 71 (N): CA 55.714 55.714 54.183 1.531 RESID 71 (N): CB 38.641 38.641 38.013 0.628 RESID 71 (N): H 8.342 8.342 8.649 -0.307 RESID 72 (S): N 112.202 112.202 114.476 -2.274 RESID 72 (S): HA 4.567 4.567 4.684 -0.117 RESID 72 (S): C 173.789 173.789 173.504 0.285 RESID 72 (S): CA 57.816 57.816 58.078 -0.262 RESID 72 (S): CB 63.935 63.935 64.196 -0.261 RESID 72 (S): H 7.560 7.560 7.676 -0.116 RESID 73 (N): N 117.437 117.437 117.998 -0.561 RESID 73 (N): HA 4.534 4.534 4.423 0.111 RESID 73 (N): C 173.647 173.647 174.601 -0.954 RESID 73 (N): CA 54.523 54.523 54.311 0.212 RESID 73 (N): CB 37.213 37.213 37.484 -0.271 RESID 73 (N): H 7.940 7.940 7.638 0.302 RESID 74 (T): N 104.227 104.227 109.088 -4.861 RESID 74 (T): HA 5.477 5.477 4.924 0.553 RESID 74 (T): C 176.824 176.824 173.845 2.979 RESID 74 (T): CA 59.768 59.768 61.605 -1.837 RESID 74 (T): CB 71.985 71.985 69.952 2.033 RESID 74 (T): H 7.737 7.737 7.690 0.047 RESID 75 (W): N 124.636 124.636 122.440 2.196 RESID 75 (W): HA 5.207 5.207 5.342 -0.135 RESID 75 (W): C 175.876 175.876 176.147 -0.271 RESID 75 (W): CA 57.606 57.606 56.290 1.316 RESID 75 (W): CB 33.516 33.516 33.613 -0.097 RESID 75 (W): H 9.442 9.442 9.003 0.439 RESID 76 (T): N 110.544 110.544 114.746 -4.202 RESID 76 (T): HA 5.129 5.129 5.028 0.101 RESID 76 (T): C 174.506 174.506 174.496 0.010 RESID 76 (T): CA 60.561 60.561 61.406 -0.845 RESID 76 (T): CB 71.688 71.688 70.066 1.622 RESID 76 (T): H 9.415 9.415 9.342 0.073 RESID 77 (I): N 121.567 121.567 124.492 -2.925 RESID 77 (I): HA 5.139 5.139 5.184 -0.045 RESID 77 (I): C 176.148 176.148 174.884 1.264 RESID 77 (I): CA 61.708 61.708 59.815 1.893 RESID 77 (I): CB 40.987 40.987 39.531 1.456 RESID 77 (I): H 9.255 9.255 8.479 0.776 RESID 78 (S): N 122.269 122.269 121.738 0.531 RESID 78 (S): HA 5.601 5.601 5.256 0.345 RESID 78 (S): CA 55.835 55.835 56.050 -0.214 RESID 78 (S): CB 65.858 65.858 66.627 -0.769 RESID 78 (S): H 9.226 9.226 8.664 0.562 RESID 79 (P): HA 3.864 3.864 4.256 -0.392 RESID 79 (P): C 178.175 178.175 178.292 -0.117 RESID 79 (P): CA 62.884 62.884 62.044 0.841 RESID 79 (P): CB 30.272 30.272 31.731 -1.459 RESID 80 (V): N 121.906 121.906 118.414 3.492 RESID 80 (V): HA 3.581 3.581 3.823 -0.242 RESID 80 (V): C 177.751 177.751 176.543 1.208 RESID 80 (V): CA 66.067 66.067 64.575 1.492 RESID 80 (V): CB 31.485 31.485 31.241 0.243 RESID 80 (V): H 7.328 7.328 8.052 -0.724 RESID 81 (G): N 104.643 104.643 106.853 -2.210 RESID 81 (G): C 174.979 174.979 173.974 1.005 RESID 81 (G): CA 45.088 45.088 44.668 0.420 RESID 81 (G): H 8.949 8.949 8.049 0.900 RESID 82 (S): N 111.865 111.865 115.778 -3.913 RESID 82 (S): HA 4.646 4.646 4.911 -0.265 RESID 82 (S): CA 55.441 55.441 55.476 -0.035 RESID 82 (S): CB 62.277 62.277 63.554 -1.277 RESID 82 (S): H 6.968 6.968 7.238 -0.270 RESID 83 (P): HA 4.347 4.347 4.451 -0.104 RESID 83 (P): C 176.660 176.660 176.649 0.011 RESID 83 (P): CA 65.203 65.203 64.361 0.842 RESID 83 (P): CB 32.819 32.819 31.687 1.132 RESID 84 (N): N 116.542 116.542 116.491 0.051 RESID 84 (N): HA 5.001 5.001 4.759 0.242 RESID 84 (N): C 175.825 175.825 174.639 1.186 RESID 84 (N): CA 52.891 52.891 53.861 -0.970 RESID 84 (N): CB 38.744 38.744 38.497 0.247 RESID 84 (N): H 8.502 8.502 8.730 -0.228 RESID 85 (S): N 114.633 114.633 113.613 1.020 RESID 85 (S): HA 4.624 4.624 5.122 -0.498 RESID 85 (S): C 172.963 172.963 172.362 0.601 RESID 85 (S): CA 59.210 59.210 57.714 1.496 RESID 85 (S): CB 64.697 64.697 67.457 -2.760 RESID 85 (S): H 7.980 7.980 7.780 0.200 RESID 86 (Q): N 119.016 119.016 119.625 -0.609 RESID 86 (Q): HA 5.446 5.446 5.558 -0.112 RESID 86 (Q): CA 54.452 54.452 54.659 -0.207 RESID 86 (Q): CB 34.398 34.398 33.990 0.408 RESID 86 (Q): H 9.399 9.399 9.232 0.167 RESID 87 (I): N 119.691 119.691 120.420 -0.729 RESID 87 (I): HA 4.575 4.575 5.214 -0.639 RESID 87 (I): C 176.505 176.505 175.922 0.583 RESID 87 (I): CA 63.494 63.494 58.751 4.743 RESID 87 (I): CB 38.197 38.197 39.305 -1.108 RESID 87 (I): H 8.970 8.970 8.312 0.658 RESID 88 (G): N 118.378 118.378 114.672 3.706 RESID 88 (G): C 171.397 171.397 171.632 -0.235 RESID 88 (G): CA 43.604 43.604 45.232 -1.628 RESID 88 (G): H 9.752 9.752 9.050 0.702 RESID 89 (W): N 122.749 122.749 122.102 0.647 RESID 89 (W): HA 4.598 4.598 5.417 -0.819 RESID 89 (W): C 175.924 175.924 174.792 1.132 RESID 89 (W): CA 56.283 56.283 55.893 0.390 RESID 89 (W): CB 30.086 30.086 32.373 -2.287 RESID 89 (W): H 8.215 8.215 8.207 0.008 RESID 90 (G): N 116.305 116.305 110.933 5.372 RESID 90 (G): C 173.725 173.725 172.438 1.287 RESID 90 (G): CA 45.055 45.055 44.502 0.554 RESID 90 (G): H 8.922 8.922 8.231 0.691 RESID 91 (A): N 123.795 123.795 122.016 1.779 RESID 91 (A): HA 4.243 4.243 4.157 0.086 RESID 91 (A): C 178.510 178.510 178.964 -0.454 RESID 91 (A): CA 53.490 53.490 53.406 0.085 RESID 91 (A): CB 18.409 18.409 18.823 -0.414 RESID 91 (A): H 8.367 8.367 8.156 0.211 RESID 92 (G): N 108.871 108.871 112.563 -3.692 RESID 92 (G): C 174.528 174.528 174.826 -0.298 RESID 92 (G): CA 45.258 45.258 44.746 0.512 RESID 92 (G): H 8.776 8.776 8.623 0.153 RESID 93 (N): N 114.921 114.921 117.866 -2.945 RESID 93 (N): HA 4.449 4.449 4.809 -0.360 RESID 93 (N): C 172.774 172.774 173.983 -1.209 RESID 93 (N): CA 54.973 54.973 54.452 0.521 RESID 93 (N): CB 36.329 36.329 37.032 -0.703 RESID 93 (N): H 8.647 8.647 8.255 0.392 RESID 94 (V): N 112.437 112.437 112.532 -0.095 RESID 94 (V): HA 5.065 5.065 4.680 0.385 RESID 94 (V): CA 56.915 56.915 58.350 -1.435 RESID 94 (V): CB 34.155 34.155 34.164 -0.009 RESID 94 (V): H 6.989 6.989 7.476 -0.487 RESID 95 (P): HA 4.928 4.928 4.996 -0.068 RESID 95 (P): C 176.041 176.041 175.972 0.069 RESID 95 (P): CA 61.201 61.201 62.399 -1.198 RESID 95 (P): CB 30.725 30.725 31.865 -1.140 RESID 96 (V): N 113.564 113.564 116.101 -2.537 RESID 96 (V): HA 4.735 4.735 4.855 -0.120 RESID 96 (V): C 173.656 173.656 174.948 -1.292 RESID 96 (V): CA 58.853 58.853 59.140 -0.287 RESID 96 (V): CB 37.153 37.153 35.372 1.781 RESID 96 (V): H 8.199 8.199 8.863 -0.664 RESID 97 (V): N 122.328 122.328 123.453 -1.125 RESID 97 (V): HA 4.631 4.631 4.694 -0.063 RESID 97 (V): C 174.776 174.776 175.802 -1.026 RESID 97 (V): CA 63.657 63.657 63.470 0.187 RESID 97 (V): CB 31.128 31.128 31.916 -0.788 RESID 97 (V): H 8.957 8.957 8.405 0.552 RESID 98 (L): N 130.258 130.258 125.985 4.273 RESID 98 (L): HA 5.050 5.050 4.992 0.058 RESID 98 (L): CA 52.823 52.823 51.646 1.177 RESID 98 (L): CB 46.118 46.118 45.275 0.843 RESID 98 (L): H 9.245 9.245 9.183 0.062 RESID 99 (P): HA 4.779 4.779 4.807 -0.028 RESID 99 (P): CA 61.489 61.489 60.919 0.570 RESID 99 (P): CB 30.454 30.454 31.081 -0.627 RESID 100 (P): HA 3.985 3.985 4.639 -0.654 RESID 100 (P): C 177.309 177.309 175.762 1.547 RESID 100 (P): CA 63.824 63.824 63.016 0.808 RESID 100 (P): CB 32.105 32.105 32.174 -0.069 RESID 101 (N): N 119.284 119.284 126.024 -6.740 RESID 101 (N): HA 4.542 4.542 4.631 -0.089 RESID 101 (N): C 171.920 171.920 174.024 -2.104 RESID 101 (N): CA 53.200 53.200 53.753 -0.553 RESID 101 (N): CB 37.625 37.625 39.568 -1.943 RESID 101 (N): H 7.273 7.273 9.322 -2.049 RESID 102 (N): N 115.674 115.674 116.311 -0.637 RESID 102 (N): HA 3.918 3.918 4.663 -0.745 RESID 102 (N): C 173.264 173.264 174.228 -0.964 RESID 102 (N): CA 54.039 54.039 52.781 1.258 RESID 102 (N): CB 36.982 36.982 38.320 -1.338 RESID 102 (N): H 8.197 8.197 7.688 0.509 RESID 103 (Y): N 118.775 118.775 120.277 -1.502 RESID 103 (Y): HA 4.485 4.485 4.363 0.122 RESID 103 (Y): C 175.248 175.248 175.181 0.067 RESID 103 (Y): CA 57.490 57.490 59.493 -2.003 RESID 103 (Y): CB 37.532 37.532 38.525 -0.993 RESID 103 (Y): H 7.745 7.745 7.366 0.379 RESID 104 (V): N 116.205 116.205 115.562 0.643 RESID 104 (V): HA 4.977 4.977 4.913 0.064 RESID 104 (V): C 174.361 174.361 173.725 0.636 RESID 104 (V): CA 58.251 58.251 60.078 -1.827 RESID 104 (V): CB 35.543 35.543 35.559 -0.016 RESID 104 (V): H 7.498 7.498 8.002 -0.504 RESID 105 (W): N 119.557 119.557 120.403 -0.846 RESID 105 (W): HA 4.875 4.875 5.077 -0.202 RESID 105 (W): C 175.526 175.526 176.450 -0.924 RESID 105 (W): CA 54.884 54.884 55.196 -0.312 RESID 105 (W): CB 32.539 32.539 32.364 0.175 RESID 105 (W): H 8.926 8.926 8.862 0.064 RESID 106 (T): N 120.480 120.480 120.196 0.284 RESID 106 (T): HA 4.966 4.966 4.846 0.120 RESID 106 (T): C 174.177 174.177 173.941 0.236 RESID 106 (T): CA 62.091 62.091 64.097 -2.006 RESID 106 (T): CB 69.649 69.649 69.116 0.533 RESID 106 (T): H 9.525 9.525 9.148 0.377 RESID 107 (L): N 127.146 127.146 129.098 -1.952 RESID 107 (L): HA 4.827 4.827 5.136 -0.309 RESID 107 (L): CA 53.709 53.709 53.471 0.238 RESID 107 (L): CB 41.523 41.523 44.134 -2.611 RESID 107 (L): H 7.591 7.591 8.744 -1.153 RESID 108 (T): N 119.928 119.928 120.459 -0.531 RESID 108 (T): HA 4.411 4.411 4.651 -0.240 RESID 108 (T): C 173.319 173.319 173.057 0.262 RESID 108 (T): CA 62.243 62.243 61.695 0.548 RESID 108 (T): CB 70.138 70.138 71.024 -0.886 RESID 108 (T): H 8.141 8.141 8.935 -0.794 RESID 109 (L): N 130.557 130.557 130.105 0.452 RESID 109 (L): HA 3.545 3.545 4.036 -0.491 RESID 109 (L): C 175.217 175.217 176.306 -1.089 RESID 109 (L): CA 55.286 55.286 55.239 0.047 RESID 109 (L): CB 40.606 40.606 42.987 -2.381 RESID 109 (L): H 8.924 8.924 8.757 0.167 RESID 110 (T): N 120.160 120.160 115.489 4.671 RESID 110 (T): HA 4.911 4.911 4.731 0.180 RESID 110 (T): CA 60.141 60.141 60.393 -0.252 RESID 110 (T): CB 72.785 72.785 70.805 1.980 RESID 110 (T): H 7.677 7.677 8.535 -0.858 RESID 111 (S): HA 4.204 4.204 4.238 -0.034 RESID 111 (S): C 174.755 174.755 174.963 -0.208 RESID 111 (S): CA 60.710 60.710 59.711 0.999 RESID 111 (S): CB 62.660 62.660 62.822 -0.162 RESID 112 (G): N 107.313 107.313 106.828 0.485 RESID 112 (G): C 173.023 173.023 172.901 0.122 RESID 112 (G): CA 44.150 44.150 45.086 -0.936 RESID 112 (G): H 8.249 8.249 7.454 0.795 RESID 113 (G): N 105.618 105.618 107.729 -2.111 RESID 113 (G): C 175.844 175.844 171.810 4.034 RESID 113 (G): CA 42.759 42.759 45.972 -3.213 RESID 113 (G): H 7.444 7.444 7.356 0.088 RESID 114 (Y): N 121.548 121.548 118.284 3.264 RESID 114 (Y): HA 4.852 4.852 5.433 -0.581 RESID 114 (Y): C 175.605 175.605 174.344 1.261 RESID 114 (Y): CA 61.263 61.263 56.431 4.832 RESID 114 (Y): CB 38.933 38.933 43.417 -4.484 RESID 114 (Y): H 9.677 9.677 8.954 0.723 RESID 115 (N): N 123.274 123.274 117.554 5.720 RESID 115 (N): HA 5.098 5.098 5.223 -0.125 RESID 115 (N): C 174.355 174.355 173.089 1.266 RESID 115 (N): CA 51.046 51.046 52.611 -1.565 RESID 115 (N): CB 40.349 40.349 42.726 -2.377 RESID 115 (N): H 9.350 9.350 8.952 0.398 RESID 116 (I): N 130.611 130.611 121.927 8.684 RESID 116 (I): HA 4.239 4.239 4.801 -0.562 RESID 116 (I): C 173.998 173.998 174.131 -0.133 RESID 116 (I): CA 62.199 62.199 60.075 2.124 RESID 116 (I): CB 37.100 37.100 40.179 -3.079 RESID 116 (I): H 9.473 9.473 8.335 1.138 RESID 117 (Q): N 121.633 121.633 124.962 -3.329 RESID 117 (Q): HA 5.935 5.935 5.027 0.908 RESID 117 (Q): C 177.902 177.902 175.854 2.048 RESID 117 (Q): CA 53.320 53.320 54.014 -0.694 RESID 117 (Q): CB 37.457 37.457 33.638 3.819 RESID 117 (Q): H 8.781 8.781 8.958 -0.177 RESID 118 (D): N 116.836 116.836 119.782 -2.946 RESID 118 (D): HA 4.783 4.783 3.994 0.789 RESID 118 (D): C 178.084 178.084 176.689 1.395 RESID 118 (D): CA 54.770 54.770 56.211 -1.441 RESID 118 (D): CB 40.368 40.368 41.215 -0.847 RESID 118 (D): H 9.330 9.330 8.572 0.758 RESID 119 (G): N 111.037 111.037 107.981 3.056 RESID 119 (G): C 174.196 174.196 175.329 -1.133 RESID 119 (G): CA 46.976 46.976 44.901 2.075 RESID 119 (G): H 8.986 8.986 8.359 0.627 RESID 120 (K): N 114.809 114.809 122.308 -7.499 RESID 120 (K): HA 4.349 4.349 4.544 -0.195 RESID 120 (K): C 175.174 175.174 175.551 -0.377 RESID 120 (K): CA 55.933 55.933 54.433 1.500 RESID 120 (K): CB 32.476 32.476 32.941 -0.465 RESID 120 (K): H 7.045 7.045 8.794 -1.749 RESID 121 (R): N 116.291 116.291 113.791 2.500 RESID 121 (R): HA 3.586 3.586 4.102 -0.516 RESID 121 (R): C 175.097 175.097 177.051 -1.954 RESID 121 (R): CA 58.069 58.069 56.920 1.149 RESID 121 (R): CB 26.623 26.623 26.747 -0.124 RESID 121 (R): H 7.683 7.683 8.367 -0.684 RESID 122 (T): N 113.730 113.730 109.658 4.072 RESID 122 (T): HA 4.540 4.540 4.193 0.347 RESID 122 (T): C 175.302 175.302 174.722 0.580 RESID 122 (T): CA 62.871 62.871 64.541 -1.670 RESID 122 (T): CB 71.552 71.552 69.906 1.646 RESID 122 (T): H 11.059 11.059 8.317 2.742 RESID 123 (V): N 118.350 118.350 113.518 4.832 RESID 123 (V): HA 4.810 4.810 4.610 0.200 RESID 123 (V): C 174.730 174.730 173.805 0.925 RESID 123 (V): CA 60.311 60.311 59.702 0.609 RESID 123 (V): CB 37.082 37.082 34.556 2.526 RESID 123 (V): H 8.181 8.181 8.101 0.080 RESID 124 (S): N 113.053 113.053 113.828 -0.775 RESID 124 (S): HA 5.820 5.820 5.207 0.613 RESID 124 (S): C 175.521 175.521 173.431 2.090 RESID 124 (S): CA 58.087 58.087 57.067 1.020 RESID 124 (S): CB 67.405 67.405 66.188 1.217 RESID 124 (S): H 9.138 9.138 8.668 0.470 RESID 125 (W): N 124.900 124.900 124.807 0.093 RESID 125 (W): HA 5.610 5.610 5.044 0.566 RESID 125 (W): C 178.114 178.114 177.564 0.550 RESID 125 (W): CA 55.474 55.474 56.044 -0.570 RESID 125 (W): CB 30.023 30.023 28.878 1.145 RESID 125 (W): H 8.843 8.843 7.979 0.864 RESID 126 (S): N 119.243 119.243 113.638 5.605 RESID 126 (S): HA 5.443 5.443 5.361 0.082 RESID 126 (S): C 171.668 171.668 172.874 -1.206 RESID 126 (S): CA 58.696 58.696 57.150 1.546 RESID 126 (S): CB 66.176 66.176 66.337 -0.161 RESID 126 (S): H 9.835 9.835 9.249 0.586 RESID 127 (L): N 113.708 113.708 117.858 -4.150 RESID 127 (L): HA 5.155 5.155 4.706 0.449 RESID 127 (L): C 176.563 176.563 176.785 -0.222 RESID 127 (L): CA 52.645 52.645 53.264 -0.619 RESID 127 (L): CB 43.696 43.696 45.603 -1.907 RESID 127 (L): H 6.559 6.559 8.205 -1.646 RESID 128 (N): N 121.739 121.739 119.355 2.384 RESID 128 (N): HA 4.689 4.689 4.952 -0.263 RESID 128 (N): C 175.452 175.452 175.434 0.018 RESID 128 (N): CA 56.007 56.007 55.033 0.974 RESID 128 (N): CB 39.291 39.291 40.163 -0.872 RESID 128 (N): H 8.662 8.662 9.334 -0.672 RESID 129 (N): N 119.586 119.586 116.350 3.236 RESID 129 (N): HA 4.997 4.997 4.924 0.073 RESID 129 (N): C 175.900 175.900 174.837 1.063 RESID 129 (N): CA 54.233 54.233 53.388 0.845 RESID 129 (N): CB 41.256 41.256 41.026 0.230 RESID 129 (N): H 10.962 10.962 8.798 2.164 RESID 130 (A): N 128.292 128.292 121.926 6.366 RESID 130 (A): HA 3.570 3.570 3.986 -0.416 RESID 130 (A): C 172.620 172.620 176.408 -3.788 RESID 130 (A): CA 52.639 52.639 53.408 -0.769 RESID 130 (A): CB 16.100 16.100 17.229 -1.129 RESID 130 (A): H 10.629 10.629 8.462 2.167 RESID 131 (T): N 105.584 105.584 109.788 -4.204 RESID 131 (T): HA 4.462 4.462 4.262 0.200 RESID 131 (T): C 173.552 173.552 175.423 -1.871 RESID 131 (T): CA 58.338 58.338 61.564 -3.226 RESID 131 (T): CB 71.569 71.569 69.528 2.041 RESID 131 (T): H 7.092 7.092 7.872 -0.780 RESID 132 (A): N 121.773 121.773 124.247 -2.474 RESID 132 (A): HA 3.749 3.749 4.040 -0.291 RESID 132 (A): C 178.819 178.819 178.426 0.393 RESID 132 (A): CA 54.284 54.284 52.787 1.497 RESID 132 (A): CB 18.227 18.227 18.861 -0.634 RESID 132 (A): H 8.952 8.952 8.307 0.645 RESID 133 (G): N 113.965 113.965 111.684 2.281 RESID 133 (G): C 173.453 173.453 174.221 -0.768 RESID 133 (G): CA 45.166 45.166 44.889 0.278 RESID 133 (G): H 9.016 9.016 8.678 0.338 RESID 134 (E): N 123.460 123.460 121.253 2.207 RESID 134 (E): HA 3.958 3.958 4.339 -0.381 RESID 134 (E): C 176.120 176.120 176.052 0.068 RESID 134 (E): CA 57.399 57.399 55.946 1.453 RESID 134 (E): CB 31.385 31.385 31.044 0.341 RESID 134 (E): H 7.598 7.598 7.594 0.004 RESID 135 (E): N 122.633 122.633 125.397 -2.764 RESID 135 (E): HA 4.311 4.311 4.222 0.089 RESID 135 (E): C 176.014 176.014 176.434 -0.420 RESID 135 (E): CA 56.182 56.182 56.349 -0.167 RESID 135 (E): CB 29.453 29.453 30.148 -0.695 RESID 135 (E): H 8.258 8.258 8.612 -0.354 RESID 136 (V): N 123.635 123.635 126.621 -2.986 RESID 136 (V): HA 3.692 3.692 3.837 -0.145 RESID 136 (V): C 173.932 173.932 174.686 -0.754 RESID 136 (V): CA 63.832 63.832 63.488 0.344 RESID 136 (V): CB 31.864 31.864 32.531 -0.666 RESID 136 (V): H 7.267 7.267 7.899 -0.632 RESID 137 (S): N 118.950 118.950 120.808 -1.858 RESID 137 (S): HA 4.887 4.887 4.975 -0.088 RESID 137 (S): C 173.780 173.780 172.960 0.820 RESID 137 (S): CA 57.895 57.895 56.161 1.734 RESID 137 (S): CB 65.027 65.027 65.335 -0.309 RESID 137 (S): H 8.454 8.454 8.647 -0.193 RESID 138 (I): N 123.511 123.511 120.499 3.012 RESID 138 (I): HA 4.248 4.248 5.053 -0.805 RESID 138 (I): C 176.142 176.142 175.267 0.875 RESID 138 (I): CA 60.850 60.850 59.528 1.323 RESID 138 (I): CB 38.595 38.595 41.821 -3.226 RESID 138 (I): H 7.915 7.915 8.201 -0.286 RESID 139 (G): N 115.638 115.638 111.115 4.523 RESID 139 (G): C 171.947 171.947 173.267 -1.320 RESID 139 (G): CA 47.086 47.086 45.404 1.682 RESID 139 (G): H 8.490 8.490 8.431 0.059 RESID 140 (A): N 128.563 128.563 121.261 7.302 RESID 140 (A): HA 4.396 4.396 4.367 0.029 RESID 140 (A): C 177.956 177.956 177.139 0.817 RESID 140 (A): CA 52.646 52.646 54.641 -1.995 RESID 140 (A): CB 19.204 19.204 18.958 0.246 RESID 140 (A): H 8.531 8.531 8.370 0.161 RESID 141 (D): N 120.886 120.886 114.608 6.278 RESID 141 (D): HA 4.598 4.598 4.583 0.015 RESID 141 (D): C 175.411 175.411 174.311 1.100 RESID 141 (D): CA 53.916 53.916 53.691 0.225 RESID 141 (D): CB 40.692 40.692 42.351 -1.659 RESID 141 (D): H 8.507 8.507 7.676 0.831 RESID 142 (A): N 125.604 125.604 123.221 2.383 RESID 142 (A): HA 4.517 4.517 4.666 -0.149 RESID 142 (A): C 177.671 177.671 177.994 -0.323 RESID 142 (A): CA 51.993 51.993 51.625 0.368 RESID 142 (A): CB 21.535 21.535 21.306 0.229 RESID 142 (A): H 7.894 7.894 8.183 -0.289 RESID 143 (T): N 118.085 118.085 117.263 0.822 RESID 143 (T): HA 3.744 3.744 4.113 -0.369 RESID 143 (T): C 175.464 175.464 175.094 0.370 RESID 143 (T): CA 64.548 64.548 65.052 -0.505 RESID 143 (T): CB 69.305 69.305 69.049 0.256 RESID 143 (T): H 8.268 8.268 8.902 -0.634 RESID 144 (F): N 118.635 118.635 116.172 2.463 RESID 144 (F): HA 4.346 4.346 4.682 -0.336 RESID 144 (F): C 176.209 176.209 175.132 1.077 RESID 144 (F): CA 61.462 61.462 57.833 3.629 RESID 144 (F): CB 39.604 39.604 39.136 0.468 RESID 144 (F): H 8.719 8.719 7.956 0.763 RESID 145 (S): N 113.446 113.446 114.535 -1.089 RESID 145 (S): HA 4.866 4.866 3.972 0.894 RESID 145 (S): C 176.605 176.605 175.276 1.329 RESID 145 (S): CA 59.432 59.432 57.436 1.996 RESID 145 (S): CB 62.167 62.167 63.029 -0.862 RESID 145 (S): H 8.657 8.657 7.252 1.405 RESID 146 (G): N 109.277 109.277 109.116 0.161 RESID 146 (G): C 174.293 174.293 173.581 0.712 RESID 146 (G): CA 44.940 44.940 45.321 -0.381 RESID 146 (G): H 7.467 7.467 7.580 -0.113 RESID 147 (R): N 122.863 122.863 117.927 4.936 RESID 147 (R): HA 5.441 5.441 4.997 0.444 RESID 147 (R): C 173.849 173.849 174.549 -0.700 RESID 147 (R): CA 52.227 52.227 54.794 -2.567 RESID 147 (R): CB 32.597 32.597 34.022 -1.425 RESID 147 (R): H 7.556 7.556 6.868 0.688 RESID 148 (W): N 118.465 118.465 120.078 -1.613 RESID 148 (W): HA 4.846 4.846 5.191 -0.345 RESID 148 (W): C 174.353 174.353 174.396 -0.043 RESID 148 (W): CA 55.662 55.662 56.900 -1.238 RESID 148 (W): CB 31.999 31.999 33.385 -1.386 RESID 148 (W): H 8.709 8.709 9.269 -0.560 RESID 149 (V): N 125.852 125.852 118.196 7.656 RESID 149 (V): HA 4.143 4.143 4.337 -0.194 RESID 149 (V): C 173.613 173.613 174.077 -0.464 RESID 149 (V): CA 61.740 61.740 60.937 0.803 RESID 149 (V): CB 32.383 32.383 34.806 -2.423 RESID 149 (V): H 9.700 9.700 8.838 0.862 RESID 150 (I): N 125.140 125.140 125.570 -0.430 RESID 150 (I): HA 4.862 4.862 4.995 -0.133 RESID 150 (I): C 175.661 175.661 174.427 1.234 RESID 150 (I): CA 60.821 60.821 59.428 1.393 RESID 150 (I): CB 38.820 38.820 39.779 -0.959 RESID 150 (I): H 7.747 7.747 7.713 0.034 RESID 151 (E): N 126.762 126.762 126.866 -0.104 RESID 151 (E): HA 4.880 4.880 4.855 0.025 RESID 151 (E): C 174.424 174.424 174.770 -0.346 RESID 151 (E): CA 54.796 54.796 53.937 0.859 RESID 151 (E): CB 34.251 34.251 33.821 0.430 RESID 151 (E): H 8.892 8.892 8.689 0.203 RESID 152 (K): N 126.299 126.299 122.865 3.434 RESID 152 (K): HA 3.861 3.861 3.797 0.064 RESID 152 (K): C 176.282 176.282 176.463 -0.181 RESID 152 (K): CA 57.505 57.505 56.761 0.744 RESID 152 (K): CB 33.336 33.336 32.585 0.751 RESID 152 (K): H 8.640 8.640 8.348 0.292 N HA C CA CB H RESID 8 (H): ----- 0.151 ----- 0.698 -1.772 ----- RESID 9 (H): ----- 0.050 ----- -1.533 -0.579 ----- RESID 10 (H): 2.486 0.011 1.681 0.754 -1.349 1.011 RESID 11 (S): 0.407 0.092 2.462 1.785 -1.413 0.815 RESID 12 (G): 2.099 ----- 0.124 0.026 ----- 0.119 RESID 13 (D): 0.812 -0.191 0.359 0.189 0.038 0.022 RESID 14 (S): 1.415 -0.025 ----- -0.219 -1.173 0.614 RESID 15 (P): ----- -0.191 0.320 0.633 0.117 ----- RESID 16 (A): -0.556 -0.275 0.441 0.414 -0.384 0.043 RESID 17 (V): -0.410 0.082 0.313 -0.375 0.615 0.213 RESID 18 (T): 0.437 -0.110 -0.386 0.330 0.706 -0.043 RESID 19 (L): 5.629 0.287 0.278 -0.062 2.228 -0.174 RESID 20 (S): 0.372 0.038 1.434 -0.728 0.946 -0.700 RESID 21 (A): 2.242 -0.288 0.245 1.571 -0.398 0.490 RESID 22 (G): -1.393 ----- -1.520 0.143 ----- -0.617 RESID 23 (N): 0.464 0.236 0.607 -0.903 -0.557 -0.327 RESID 24 (Y): -0.836 0.106 1.185 0.886 0.168 0.908 RESID 25 (I): 2.129 0.068 1.116 0.805 -0.354 -0.047 RESID 26 (I): 0.979 -0.334 -0.184 0.420 0.899 0.649 RESID 27 (Y): -2.607 0.627 0.485 -0.282 0.625 0.396 RESID 28 (N): 2.024 -0.140 -1.743 1.727 1.600 0.009 RESID 29 (R): -6.558 -0.328 -3.785 2.155 0.615 -0.620 RESID 30 (V): 0.844 0.120 0.591 -1.009 -2.129 1.203 RESID 31 (L): 9.979 0.427 2.455 -1.699 4.263 1.346 RESID 32 (S): 0.727 0.671 ----- 0.942 -1.942 0.919 RESID 33 (P): ----- -0.567 -2.482 0.885 0.418 ----- RESID 34 (R): -9.084 0.219 -0.303 -1.129 0.294 -0.537 RESID 35 (G): 3.895 ----- -0.549 1.875 ----- 0.700 RESID 36 (E): -1.617 -0.269 1.418 0.864 -2.189 -0.021 RESID 37 (K): 3.460 0.367 0.622 -0.621 0.955 0.047 RESID 38 (L): 1.109 -0.695 -0.732 -0.329 -1.557 1.703 RESID 39 (A): 0.909 -0.040 2.486 -0.087 0.692 0.176 RESID 40 (L): 3.033 -0.167 1.726 0.729 0.393 0.921 RESID 41 (T): 1.726 -0.283 -0.822 1.792 1.187 0.704 RESID 42 (Y): 0.840 0.455 ----- -4.145 0.458 0.242 RESID 43 (P): ----- 0.181 ----- 0.499 0.311 ----- RESID 44 (G): 8.349 ----- -0.975 1.054 ----- 1.192 RESID 45 (R): -2.608 0.047 1.532 -0.508 1.396 -0.783 RESID 46 (Q): -0.333 -0.039 0.939 1.504 0.933 0.149 RESID 47 (R): -4.164 -0.502 -1.150 1.974 1.892 1.041 RESID 48 (T): -0.348 0.200 ----- 0.111 0.879 0.499 RESID 49 (P): ----- -0.304 -0.827 1.433 0.557 ----- RESID 50 (V): 2.963 -0.309 -1.443 3.084 -1.408 -0.122 RESID 51 (T): -4.656 0.550 2.155 -1.934 0.805 -1.174 RESID 52 (V): -13.802 0.461 1.713 -1.537 -0.160 -0.599 RESID 53 (S): -7.600 -0.257 ----- 1.121 -0.784 -0.518 RESID 54 (P): ----- -0.002 1.635 0.242 -0.268 ----- RESID 55 (L): 7.192 -0.071 2.977 2.075 -0.971 0.776 RESID 56 (D): 2.079 -0.123 0.877 -0.817 -2.500 0.056 RESID 57 (G): 0.742 ----- 0.407 1.020 ----- -0.428 RESID 58 (S): 0.889 -0.184 0.987 1.428 0.360 0.372 RESID 59 (S): -0.664 -0.161 1.072 1.669 0.185 0.199 RESID 60 (E): -1.287 0.124 0.342 1.782 -1.725 1.207 RESID 61 (Q): 5.082 0.144 -1.691 -0.073 -2.276 0.148 RESID 62 (A): 0.090 0.435 1.657 0.274 -1.080 0.407 RESID 63 (W): 5.603 -0.384 -0.966 -0.207 -1.712 0.468 RESID 64 (I): 3.188 -0.253 2.760 0.435 -0.733 0.809 RESID 65 (L): 3.340 -0.037 2.580 0.556 -3.848 0.120 RESID 66 (R): -4.934 -0.048 0.822 0.564 -1.354 -0.079 RESID 67 (S): 1.910 -0.281 0.861 -0.338 -0.664 -0.129 RESID 68 (Y): 3.420 -0.182 -0.141 0.907 -1.772 -0.078 RESID 69 (D): -2.752 -0.219 0.072 -0.706 -0.582 -0.415 RESID 70 (S): 3.040 0.328 1.117 -0.836 -0.663 0.001 RESID 71 (N): 4.302 -0.022 -0.014 1.531 0.628 -0.307 RESID 72 (S): -2.274 -0.117 0.285 -0.262 -0.261 -0.116 RESID 73 (N): -0.561 0.111 -0.954 0.212 -0.271 0.302 RESID 74 (T): -4.861 0.553 2.979 -1.837 2.033 0.047 RESID 75 (W): 2.196 -0.135 -0.271 1.316 -0.097 0.439 RESID 76 (T): -4.202 0.101 0.010 -0.845 1.622 0.073 RESID 77 (I): -2.925 -0.045 1.264 1.893 1.456 0.776 RESID 78 (S): 0.531 0.345 ----- -0.214 -0.769 0.562 RESID 79 (P): ----- -0.392 -0.117 0.841 -1.459 ----- RESID 80 (V): 3.492 -0.242 1.208 1.492 0.243 -0.724 RESID 81 (G): -2.210 ----- 1.005 0.420 ----- 0.900 RESID 82 (S): -3.913 -0.265 ----- -0.035 -1.277 -0.270 RESID 83 (P): ----- -0.104 0.011 0.842 1.132 ----- RESID 84 (N): 0.051 0.242 1.186 -0.970 0.247 -0.228 RESID 85 (S): 1.020 -0.498 0.601 1.496 -2.760 0.200 RESID 86 (Q): -0.609 -0.112 ----- -0.207 0.408 0.167 RESID 87 (I): -0.729 -0.639 0.583 4.743 -1.108 0.658 RESID 88 (G): 3.706 ----- -0.235 -1.628 ----- 0.702 RESID 89 (W): 0.647 -0.819 1.132 0.390 -2.287 0.008 RESID 90 (G): 5.372 ----- 1.287 0.554 ----- 0.691 RESID 91 (A): 1.779 0.086 -0.454 0.085 -0.414 0.211 RESID 92 (G): -3.692 ----- -0.298 0.512 ----- 0.153 RESID 93 (N): -2.945 -0.360 -1.209 0.521 -0.703 0.392 RESID 94 (V): -0.095 0.385 ----- -1.435 -0.009 -0.487 RESID 95 (P): ----- -0.068 0.069 -1.198 -1.140 ----- RESID 96 (V): -2.537 -0.120 -1.292 -0.287 1.781 -0.664 RESID 97 (V): -1.125 -0.063 -1.026 0.187 -0.788 0.552 RESID 98 (L): 4.273 0.058 ----- 1.177 0.843 0.062 RESID 99 (P): ----- -0.028 ----- 0.570 -0.627 ----- RESID 100 (P): ----- -0.654 1.547 0.808 -0.069 ----- RESID 101 (N): -6.740 -0.089 -2.104 -0.553 -1.943 -2.049 RESID 102 (N): -0.637 -0.745 -0.964 1.258 -1.338 0.509 RESID 103 (Y): -1.502 0.122 0.067 -2.003 -0.993 0.379 RESID 104 (V): 0.643 0.064 0.636 -1.827 -0.016 -0.504 RESID 105 (W): -0.846 -0.202 -0.924 -0.312 0.175 0.064 RESID 106 (T): 0.284 0.120 0.236 -2.006 0.533 0.377 RESID 107 (L): -1.952 -0.309 ----- 0.238 -2.611 -1.153 RESID 108 (T): -0.531 -0.240 0.262 0.548 -0.886 -0.794 RESID 109 (L): 0.452 -0.491 -1.089 0.047 -2.381 0.167 RESID 110 (T): 4.671 0.180 ----- -0.252 1.980 -0.858 RESID 111 (S): ----- -0.034 -0.208 0.999 -0.162 ----- RESID 112 (G): 0.485 ----- 0.122 -0.936 ----- 0.795 RESID 113 (G): -2.111 ----- 4.034 -3.213 ----- 0.088 RESID 114 (Y): 3.264 -0.581 1.261 4.832 -4.484 0.723 RESID 115 (N): 5.720 -0.125 1.266 -1.565 -2.377 0.398 RESID 116 (I): 8.684 -0.562 -0.133 2.124 -3.079 1.138 RESID 117 (Q): -3.329 0.908 2.048 -0.694 3.819 -0.177 RESID 118 (D): -2.946 0.789 1.395 -1.441 -0.847 0.758 RESID 119 (G): 3.056 ----- -1.133 2.075 ----- 0.627 RESID 120 (K): -7.499 -0.195 -0.377 1.500 -0.465 -1.749 RESID 121 (R): 2.500 -0.516 -1.954 1.149 -0.124 -0.684 RESID 122 (T): 4.072 0.347 0.580 -1.670 1.646 2.742 RESID 123 (V): 4.832 0.200 0.925 0.609 2.526 0.080 RESID 124 (S): -0.775 0.613 2.090 1.020 1.217 0.470 RESID 125 (W): 0.093 0.566 0.550 -0.570 1.145 0.864 RESID 126 (S): 5.605 0.082 -1.206 1.546 -0.161 0.586 RESID 127 (L): -4.150 0.449 -0.222 -0.619 -1.907 -1.646 RESID 128 (N): 2.384 -0.263 0.018 0.974 -0.872 -0.672 RESID 129 (N): 3.236 0.073 1.063 0.845 0.230 2.164 RESID 130 (A): 6.366 -0.416 -3.788 -0.769 -1.129 2.167 RESID 131 (T): -4.204 0.200 -1.871 -3.226 2.041 -0.780 RESID 132 (A): -2.474 -0.291 0.393 1.497 -0.634 0.645 RESID 133 (G): 2.281 ----- -0.768 0.278 ----- 0.338 RESID 134 (E): 2.207 -0.381 0.068 1.453 0.341 0.004 RESID 135 (E): -2.764 0.089 -0.420 -0.167 -0.695 -0.354 RESID 136 (V): -2.986 -0.145 -0.754 0.344 -0.666 -0.632 RESID 137 (S): -1.858 -0.088 0.820 1.734 -0.309 -0.193 RESID 138 (I): 3.012 -0.805 0.875 1.323 -3.226 -0.286 RESID 139 (G): 4.523 ----- -1.320 1.682 ----- 0.059 RESID 140 (A): 7.302 0.029 0.817 -1.995 0.246 0.161 RESID 141 (D): 6.278 0.015 1.100 0.225 -1.659 0.831 RESID 142 (A): 2.383 -0.149 -0.323 0.368 0.229 -0.289 RESID 143 (T): 0.822 -0.369 0.370 -0.505 0.256 -0.634 RESID 144 (F): 2.463 -0.336 1.077 3.629 0.468 0.763 RESID 145 (S): -1.089 0.894 1.329 1.996 -0.862 1.405 RESID 146 (G): 0.161 ----- 0.712 -0.381 ----- -0.113 RESID 147 (R): 4.936 0.444 -0.700 -2.567 -1.425 0.688 RESID 148 (W): -1.613 -0.345 -0.043 -1.238 -1.386 -0.560 RESID 149 (V): 7.656 -0.194 -0.464 0.803 -2.423 0.862 RESID 150 (I): -0.430 -0.133 1.234 1.393 -0.959 0.034 RESID 151 (E): -0.104 0.025 -0.346 0.859 0.430 0.203 RESID 152 (K): 3.434 0.064 -0.181 0.744 0.751 0.292 DATA CS_STAT_INFO N RMS: 3.733 ppm Count: 132 Average Difference: -0.588 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 162 Average Difference: 0.018 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 129 Average Difference: -0.283 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 146 Average Difference: -0.269 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 130 Average Difference: 0.303 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 132 Average Difference: -0.187 +/- 0.719 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 44.819 -1.525 RESID 8 (H): HA 4.622 4.622 4.804 -0.182 RESID 8 (H): CA 55.661 55.661 55.309 0.352 RESID 8 (H): CB 29.880 29.880 30.783 -0.903 RESID 9 (H): HA 4.646 4.646 4.875 -0.229 RESID 9 (H): CA 55.684 55.684 55.346 0.338 RESID 9 (H): CB 29.831 29.831 32.636 -2.805 RESID 10 (H): N 120.811 120.811 118.248 2.563 RESID 10 (H): HA 4.680 4.680 4.900 -0.220 RESID 10 (H): C 174.875 174.875 173.941 0.934 RESID 10 (H): CA 55.746 55.746 55.384 0.362 RESID 10 (H): CB 29.889 29.889 32.637 -2.748 RESID 10 (H): H 8.583 8.583 9.092 -0.509 RESID 11 (S): N 118.009 118.009 116.627 1.382 RESID 11 (S): HA 4.424 4.424 4.652 -0.228 RESID 11 (S): C 174.962 174.962 173.544 1.418 RESID 11 (S): CA 58.660 58.660 57.916 0.744 RESID 11 (S): CB 63.822 63.822 64.206 -0.384 RESID 11 (S): H 8.438 8.438 8.570 -0.132 RESID 12 (G): N 111.011 111.011 108.539 2.472 RESID 12 (G): C 173.907 173.907 173.912 -0.005 RESID 12 (G): CA 45.421 45.421 45.137 0.284 RESID 12 (G): H 8.433 8.433 6.631 1.802 RESID 13 (D): N 120.291 120.291 120.770 -0.479 RESID 13 (D): HA 4.662 4.662 4.498 0.164 RESID 13 (D): C 176.115 176.115 176.565 -0.450 RESID 13 (D): CA 54.303 54.303 54.499 -0.196 RESID 13 (D): CB 41.465 41.465 41.058 0.407 RESID 13 (D): H 8.153 8.153 7.946 0.207 RESID 14 (S): N 116.987 116.987 113.794 3.193 RESID 14 (S): HA 4.754 4.754 4.218 0.536 RESID 14 (S): CA 56.469 56.469 58.106 -1.637 RESID 14 (S): CB 63.553 63.553 61.595 1.958 RESID 14 (S): H 8.210 8.210 8.084 0.126 RESID 15 (P): HA 4.442 4.442 4.408 0.034 RESID 15 (P): C 176.424 176.424 177.332 -0.908 RESID 15 (P): CA 63.233 63.233 62.904 0.330 RESID 15 (P): CB 32.148 32.148 32.343 -0.195 RESID 16 (A): N 124.219 124.219 121.176 3.043 RESID 16 (A): HA 4.350 4.350 4.044 0.306 RESID 16 (A): C 177.552 177.552 177.176 0.376 RESID 16 (A): CA 52.433 52.433 52.886 -0.453 RESID 16 (A): CB 19.319 19.319 18.068 1.251 RESID 16 (A): H 8.284 8.284 8.370 -0.086 RESID 17 (V): N 119.504 119.504 117.400 2.104 RESID 17 (V): HA 4.249 4.249 3.925 0.324 RESID 17 (V): C 176.322 176.322 176.554 -0.232 RESID 17 (V): CA 62.278 62.278 63.778 -1.500 RESID 17 (V): CB 32.957 32.957 32.272 0.685 RESID 17 (V): H 8.046 8.046 7.725 0.321 RESID 18 (T): N 118.186 118.186 119.557 -1.371 RESID 18 (T): HA 4.473 4.473 4.525 -0.052 RESID 18 (T): C 174.248 174.248 174.808 -0.560 RESID 18 (T): CA 61.565 61.565 61.175 0.390 RESID 18 (T): CB 70.165 70.165 69.544 0.621 RESID 18 (T): H 8.276 8.276 8.384 -0.108 RESID 19 (L): N 125.265 125.265 119.710 5.555 RESID 19 (L): HA 4.293 4.293 4.021 0.272 RESID 19 (L): C 175.689 175.689 175.289 0.400 RESID 19 (L): CA 55.427 55.427 55.642 -0.216 RESID 19 (L): CB 43.279 43.279 41.268 2.011 RESID 19 (L): H 8.091 8.091 8.283 -0.192 RESID 20 (S): N 114.622 114.622 115.395 -0.773 RESID 20 (S): HA 4.947 4.947 4.844 0.103 RESID 20 (S): C 174.220 174.220 173.141 1.079 RESID 20 (S): CA 56.583 56.583 57.205 -0.622 RESID 20 (S): CB 65.653 65.653 66.050 -0.397 RESID 20 (S): H 7.316 7.316 7.974 -0.658 RESID 21 (A): N 125.517 125.517 123.761 1.756 RESID 21 (A): HA 4.668 4.668 4.891 -0.223 RESID 21 (A): C 177.960 177.960 177.355 0.605 RESID 21 (A): CA 54.010 54.010 52.291 1.719 RESID 21 (A): CB 19.225 19.225 19.632 -0.407 RESID 21 (A): H 8.993 8.993 8.469 0.524 RESID 22 (G): N 109.543 109.543 110.443 -0.900 RESID 22 (G): C 170.422 170.422 171.791 -1.369 RESID 22 (G): CA 45.381 45.381 45.128 0.253 RESID 22 (G): H 8.411 8.411 8.926 -0.515 RESID 23 (N): N 119.649 119.649 119.048 0.601 RESID 23 (N): HA 5.887 5.887 5.638 0.249 RESID 23 (N): C 175.207 175.207 174.616 0.591 RESID 23 (N): CA 51.821 51.821 52.728 -0.907 RESID 23 (N): CB 38.755 38.755 39.315 -0.560 RESID 23 (N): H 8.092 8.092 8.434 -0.342 RESID 24 (Y): N 120.889 120.889 121.767 -0.878 RESID 24 (Y): HA 5.255 5.255 5.143 0.112 RESID 24 (Y): C 175.667 175.667 174.452 1.215 RESID 24 (Y): CA 58.113 58.113 57.277 0.836 RESID 24 (Y): CB 43.826 43.826 43.692 0.134 RESID 24 (Y): H 9.914 9.914 8.966 0.948 RESID 25 (I): N 115.978 115.978 113.603 2.375 RESID 25 (I): HA 5.086 5.086 5.025 0.061 RESID 25 (I): C 175.200 175.200 174.148 1.052 RESID 25 (I): CA 60.545 60.545 59.733 0.812 RESID 25 (I): CB 41.122 41.122 41.733 -0.612 RESID 25 (I): H 9.216 9.216 9.283 -0.067 RESID 26 (I): N 123.957 123.957 122.899 1.058 RESID 26 (I): HA 4.976 4.976 5.276 -0.300 RESID 26 (I): C 174.810 174.810 174.895 -0.085 RESID 26 (I): CA 60.609 60.609 60.215 0.394 RESID 26 (I): CB 41.122 41.122 40.221 0.901 RESID 26 (I): H 9.559 9.559 9.012 0.547 RESID 27 (Y): N 121.371 121.371 123.955 -2.584 RESID 27 (Y): HA 6.190 6.190 5.573 0.617 RESID 27 (Y): C 173.963 173.963 173.434 0.529 RESID 27 (Y): CA 54.669 54.669 54.963 -0.294 RESID 27 (Y): CB 41.698 41.698 41.084 0.614 RESID 27 (Y): H 9.378 9.378 9.008 0.370 RESID 28 (N): N 121.991 121.991 120.158 1.833 RESID 28 (N): HA 3.768 3.768 4.050 -0.282 RESID 28 (N): C 174.352 174.352 176.176 -1.824 RESID 28 (N): CA 55.120 55.120 52.937 2.183 RESID 28 (N): CB 41.446 41.446 39.816 1.629 RESID 28 (N): H 8.466 8.466 8.457 0.009 RESID 29 (R): N 121.103 121.103 126.999 -5.896 RESID 29 (R): HA 3.861 3.861 4.036 -0.175 RESID 29 (R): C 173.635 173.635 177.430 -3.795 RESID 29 (R): CA 59.293 59.293 58.535 0.758 RESID 29 (R): CB 30.399 30.399 30.098 0.301 RESID 29 (R): H 7.756 7.756 8.204 -0.448 RESID 30 (V): N 118.412 118.412 117.082 1.330 RESID 30 (V): HA 3.944 3.944 3.824 0.120 RESID 30 (V): C 176.199 176.199 175.788 0.411 RESID 30 (V): CA 62.577 62.577 63.941 -1.363 RESID 30 (V): CB 30.222 30.222 32.268 -2.046 RESID 30 (V): H 8.976 8.976 7.681 1.295 RESID 31 (L): N 125.418 125.418 114.012 11.406 RESID 31 (L): HA 4.485 4.485 3.987 0.498 RESID 31 (L): C 179.123 179.123 176.313 2.810 RESID 31 (L): CA 54.025 54.025 55.542 -1.517 RESID 31 (L): CB 45.581 45.581 41.197 4.384 RESID 31 (L): H 8.856 8.856 7.527 1.329 RESID 32 (S): N 116.890 116.890 115.642 1.248 RESID 32 (S): HA 5.365 5.365 4.861 0.504 RESID 32 (S): CA 57.269 57.269 56.940 0.329 RESID 32 (S): CB 62.213 62.213 64.478 -2.265 RESID 32 (S): H 9.307 9.307 8.508 0.799 RESID 33 (P): HA 3.880 3.880 4.474 -0.594 RESID 33 (P): C 175.137 175.137 177.528 -2.391 RESID 33 (P): CA 65.285 65.285 64.643 0.642 RESID 33 (P): CB 32.031 32.031 31.612 0.419 RESID 34 (R): N 110.279 110.279 118.634 -8.355 RESID 34 (R): HA 4.492 4.492 4.288 0.204 RESID 34 (R): C 176.844 176.844 176.731 0.113 RESID 34 (R): CA 54.436 54.436 55.704 -1.268 RESID 34 (R): CB 30.584 30.584 30.162 0.422 RESID 34 (R): H 7.257 7.257 7.856 -0.599 RESID 35 (G): N 110.288 110.288 106.313 3.975 RESID 35 (G): C 173.336 173.336 174.094 -0.758 RESID 35 (G): CA 47.030 47.030 44.741 2.289 RESID 35 (G): H 8.589 8.589 7.589 1.000 RESID 36 (E): N 116.838 116.838 118.984 -2.146 RESID 36 (E): HA 4.348 4.348 4.635 -0.287 RESID 36 (E): C 176.915 176.915 175.556 1.359 RESID 36 (E): CA 54.907 54.907 53.864 1.043 RESID 36 (E): CB 30.415 30.415 33.522 -3.107 RESID 36 (E): H 7.769 7.769 8.251 -0.482 RESID 37 (K): N 123.775 123.775 121.153 2.622 RESID 37 (K): HA 4.423 4.423 4.030 0.393 RESID 37 (K): C 176.067 176.067 175.489 0.578 RESID 37 (K): CA 56.901 56.901 57.434 -0.533 RESID 37 (K): CB 33.674 33.674 32.421 1.253 RESID 37 (K): H 8.667 8.667 8.595 0.072 RESID 38 (L): N 126.658 126.658 127.572 -0.914 RESID 38 (L): HA 4.227 4.227 4.868 -0.641 RESID 38 (L): C 174.332 174.332 175.065 -0.733 RESID 38 (L): CA 53.343 53.343 53.479 -0.136 RESID 38 (L): CB 41.651 41.651 42.642 -0.991 RESID 38 (L): H 10.455 10.455 8.978 1.477 RESID 39 (A): N 127.018 127.018 127.404 -0.386 RESID 39 (A): HA 5.229 5.229 5.278 -0.049 RESID 39 (A): C 178.694 178.694 176.190 2.504 RESID 39 (A): CA 50.225 50.225 50.235 -0.010 RESID 39 (A): CB 21.349 21.349 20.733 0.616 RESID 39 (A): H 8.773 8.773 8.688 0.085 RESID 40 (L): N 126.771 126.771 123.417 3.354 RESID 40 (L): HA 4.354 4.354 4.626 -0.272 RESID 40 (L): C 178.309 178.309 176.548 1.761 RESID 40 (L): CA 56.845 56.845 56.023 0.822 RESID 40 (L): CB 43.323 43.323 42.987 0.336 RESID 40 (L): H 9.665 9.665 8.753 0.912 RESID 41 (T): N 126.578 126.578 124.329 2.249 RESID 41 (T): HA 4.916 4.916 5.169 -0.253 RESID 41 (T): C 172.547 172.547 173.503 -0.956 RESID 41 (T): CA 63.253 63.253 61.706 1.547 RESID 41 (T): CB 71.832 71.832 70.699 1.133 RESID 41 (T): H 9.802 9.802 9.059 0.743 RESID 42 (Y): N 130.506 130.506 129.347 1.159 RESID 42 (Y): HA 5.102 5.102 4.559 0.543 RESID 42 (Y): CA 53.986 53.986 57.798 -3.812 RESID 42 (Y): CB 39.155 39.155 39.371 -0.216 RESID 42 (Y): H 9.428 9.428 9.041 0.387 RESID 43 (P): HA 4.490 4.490 4.345 0.145 RESID 43 (P): CA 63.573 63.573 63.092 0.482 RESID 43 (P): CB 32.644 32.644 32.224 0.420 RESID 44 (G): N 113.736 113.736 105.077 8.659 RESID 44 (G): C 171.790 171.790 172.881 -1.091 RESID 44 (G): CA 45.716 45.716 44.685 1.031 RESID 44 (G): H 8.337 8.337 7.134 1.203 RESID 45 (R): N 113.899 113.899 116.392 -2.493 RESID 45 (R): HA 4.576 4.576 4.548 0.028 RESID 45 (R): C 175.151 175.151 173.655 1.496 RESID 45 (R): CA 54.165 54.165 54.704 -0.539 RESID 45 (R): CB 33.219 33.219 31.680 1.540 RESID 45 (R): H 6.463 6.463 7.202 -0.739 RESID 46 (Q): N 119.000 119.000 118.048 0.952 RESID 46 (Q): HA 4.449 4.449 4.545 -0.096 RESID 46 (Q): C 177.282 177.282 176.435 0.847 RESID 46 (Q): CA 56.613 56.613 55.382 1.231 RESID 46 (Q): CB 30.496 30.496 29.591 0.905 RESID 46 (Q): H 8.683 8.683 8.560 0.123 RESID 47 (R): N 113.526 113.526 120.538 -7.012 RESID 47 (R): HA 3.530 3.530 4.032 -0.502 RESID 47 (R): C 174.130 174.130 174.957 -0.827 RESID 47 (R): CA 58.816 58.816 57.328 1.488 RESID 47 (R): CB 29.070 29.070 28.249 0.821 RESID 47 (R): H 9.677 9.677 8.547 1.130 RESID 48 (T): N 114.672 114.672 114.770 -0.098 RESID 48 (T): HA 4.938 4.938 4.661 0.277 RESID 48 (T): CA 59.987 59.987 59.338 0.649 RESID 48 (T): CB 71.947 71.947 71.367 0.580 RESID 48 (T): H 8.104 8.104 7.588 0.516 RESID 49 (P): HA 4.368 4.368 4.486 -0.118 RESID 49 (P): C 175.651 175.651 176.237 -0.586 RESID 49 (P): CA 64.181 64.181 63.358 0.823 RESID 49 (P): CB 32.697 32.697 32.130 0.567 RESID 50 (V): N 122.562 122.562 120.681 1.881 RESID 50 (V): HA 3.947 3.947 4.287 -0.340 RESID 50 (V): C 174.493 174.493 175.801 -1.308 RESID 50 (V): CA 63.811 63.811 61.019 2.792 RESID 50 (V): CB 32.168 32.168 34.057 -1.889 RESID 50 (V): H 8.123 8.123 8.193 -0.070 RESID 51 (T): N 113.549 113.549 118.714 -5.165 RESID 51 (T): HA 5.372 5.372 4.856 0.516 RESID 51 (T): C 174.841 174.841 172.883 1.958 RESID 51 (T): CA 59.196 59.196 60.994 -1.798 RESID 51 (T): CB 72.703 72.703 71.732 0.971 RESID 51 (T): H 7.057 7.057 8.232 -1.175 RESID 52 (V): N 107.374 107.374 120.557 -13.183 RESID 52 (V): HA 5.514 5.514 4.969 0.545 RESID 52 (V): C 175.697 175.697 173.943 1.754 RESID 52 (V): CA 58.472 58.472 60.224 -1.752 RESID 52 (V): CB 34.774 34.774 35.794 -1.020 RESID 52 (V): H 8.062 8.062 8.437 -0.375 RESID 53 (S): N 114.662 114.662 121.668 -7.006 RESID 53 (S): HA 4.690 4.690 5.071 -0.381 RESID 53 (S): CA 56.828 56.828 56.332 0.496 RESID 53 (S): CB 64.789 64.789 65.382 -0.593 RESID 53 (S): H 8.681 8.681 9.171 -0.490 RESID 54 (P): HA 4.776 4.776 4.673 0.103 RESID 54 (P): C 177.724 177.724 176.563 1.161 RESID 54 (P): CA 63.425 63.425 62.799 0.626 RESID 54 (P): CB 32.097 32.097 32.074 0.023 RESID 55 (L): N 128.655 128.655 124.113 4.542 RESID 55 (L): HA 4.527 4.527 4.130 0.397 RESID 55 (L): C 178.696 178.696 176.310 2.386 RESID 55 (L): CA 56.246 56.246 56.130 0.116 RESID 55 (L): CB 43.606 43.606 42.238 1.368 RESID 55 (L): H 8.675 8.675 8.509 0.166 RESID 56 (D): N 126.651 126.651 125.779 0.872 RESID 56 (D): HA 4.709 4.709 4.774 -0.065 RESID 56 (D): C 177.729 177.729 176.887 0.842 RESID 56 (D): CA 53.623 53.623 53.986 -0.363 RESID 56 (D): CB 41.632 41.632 43.929 -2.297 RESID 56 (D): H 9.683 9.683 9.146 0.537 RESID 57 (G): N 109.299 109.299 108.871 0.428 RESID 57 (G): C 174.558 174.558 174.479 0.079 RESID 57 (G): CA 45.955 45.955 45.036 0.919 RESID 57 (G): H 8.157 8.157 8.801 -0.644 RESID 58 (S): N 116.740 116.740 115.345 1.395 RESID 58 (S): HA 4.288 4.288 4.643 -0.355 RESID 58 (S): C 177.252 177.252 176.132 1.120 RESID 58 (S): CA 58.737 58.737 57.091 1.646 RESID 58 (S): CB 64.576 64.576 65.286 -0.710 RESID 58 (S): H 8.328 8.328 7.762 0.566 RESID 59 (S): N 119.768 119.768 117.866 1.902 RESID 59 (S): HA 4.046 4.046 4.038 0.008 RESID 59 (S): C 176.671 176.671 176.064 0.607 RESID 59 (S): CA 61.691 61.691 60.655 1.036 RESID 59 (S): CB 63.154 63.154 62.742 0.412 RESID 59 (S): H 9.020 9.020 8.810 0.210 RESID 60 (E): N 119.133 119.133 119.671 -0.538 RESID 60 (E): HA 4.186 4.186 4.049 0.137 RESID 60 (E): C 177.435 177.435 177.088 0.347 RESID 60 (E): CA 60.033 60.033 59.044 0.990 RESID 60 (E): CB 28.226 28.226 29.688 -1.462 RESID 60 (E): H 8.832 8.832 8.251 0.581 RESID 61 (Q): N 118.818 118.818 114.986 3.832 RESID 61 (Q): HA 5.177 5.177 4.786 0.391 RESID 61 (Q): C 173.254 173.254 174.246 -0.992 RESID 61 (Q): CA 54.373 54.373 54.179 0.194 RESID 61 (Q): CB 27.922 27.922 29.507 -1.585 RESID 61 (Q): H 7.648 7.648 7.721 -0.073 RESID 62 (A): N 122.562 122.562 122.729 -0.167 RESID 62 (A): HA 5.064 5.064 4.465 0.599 RESID 62 (A): C 176.637 176.637 175.262 1.375 RESID 62 (A): CA 51.179 51.179 51.199 -0.020 RESID 62 (A): CB 20.595 20.595 21.133 -0.538 RESID 62 (A): H 7.315 7.315 6.905 0.410 RESID 63 (W): N 124.787 124.787 119.152 5.635 RESID 63 (W): HA 4.964 4.964 5.295 -0.331 RESID 63 (W): C 174.351 174.351 175.288 -0.937 RESID 63 (W): CA 55.902 55.902 56.271 -0.369 RESID 63 (W): CB 32.117 32.117 33.867 -1.750 RESID 63 (W): H 9.544 9.544 8.906 0.638 RESID 64 (I): N 122.482 122.482 119.266 3.216 RESID 64 (I): HA 4.694 4.694 4.962 -0.268 RESID 64 (I): C 177.078 177.078 174.283 2.795 RESID 64 (I): CA 61.031 61.031 60.566 0.464 RESID 64 (I): CB 40.369 40.369 41.254 -0.885 RESID 64 (I): H 10.235 10.235 9.417 0.818 RESID 65 (L): N 132.183 132.183 128.557 3.626 RESID 65 (L): HA 5.465 5.465 5.486 -0.021 RESID 65 (L): C 177.048 177.048 174.472 2.576 RESID 65 (L): CA 54.349 54.349 53.853 0.495 RESID 65 (L): CB 42.344 42.344 46.168 -3.824 RESID 65 (L): H 9.432 9.432 9.323 0.109 RESID 66 (R): N 120.807 120.807 125.274 -4.467 RESID 66 (R): HA 4.888 4.888 5.013 -0.125 RESID 66 (R): C 175.275 175.275 174.762 0.513 RESID 66 (R): CA 55.055 55.055 54.698 0.357 RESID 66 (R): CB 32.991 32.991 34.489 -1.498 RESID 66 (R): H 8.491 8.491 8.460 0.031 RESID 67 (S): N 119.709 119.709 118.387 1.322 RESID 67 (S): HA 3.186 3.186 3.389 -0.203 RESID 67 (S): C 174.508 174.508 173.643 0.865 RESID 67 (S): CA 58.521 58.521 58.928 -0.407 RESID 67 (S): CB 62.590 62.590 63.257 -0.667 RESID 67 (S): H 8.557 8.557 8.725 -0.168 RESID 68 (Y): N 131.011 131.011 127.479 3.532 RESID 68 (Y): HA 4.448 4.448 4.640 -0.192 RESID 68 (Y): C 174.687 174.687 174.738 -0.051 RESID 68 (Y): CA 59.765 59.765 58.849 0.916 RESID 68 (Y): CB 38.988 38.988 40.888 -1.900 RESID 68 (Y): H 8.531 8.531 8.662 -0.131 RESID 69 (D): N 117.066 117.066 119.688 -2.622 RESID 69 (D): HA 4.625 4.625 4.887 -0.262 RESID 69 (D): C 176.455 176.455 175.603 0.852 RESID 69 (D): CA 53.091 53.091 53.758 -0.667 RESID 69 (D): CB 42.147 42.147 43.068 -0.921 RESID 69 (D): H 7.122 7.122 7.613 -0.491 RESID 70 (S): N 122.869 122.869 119.858 3.011 RESID 70 (S): HA 4.270 4.270 4.019 0.251 RESID 70 (S): C 177.010 177.010 176.127 0.883 RESID 70 (S): CA 60.837 60.837 61.452 -0.615 RESID 70 (S): CB 62.722 62.722 63.335 -0.613 RESID 70 (S): H 8.757 8.757 8.782 -0.025 RESID 71 (N): N 119.873 119.873 117.095 2.778 RESID 71 (N): HA 4.571 4.571 4.589 -0.018 RESID 71 (N): C 176.226 176.226 176.025 0.201 RESID 71 (N): CA 55.714 55.714 54.941 0.773 RESID 71 (N): CB 38.641 38.641 37.891 0.750 RESID 71 (N): H 8.342 8.342 8.848 -0.506 RESID 72 (S): N 112.202 112.202 114.076 -1.874 RESID 72 (S): HA 4.567 4.567 4.671 -0.104 RESID 72 (S): C 173.789 173.789 173.349 0.440 RESID 72 (S): CA 57.816 57.816 58.037 -0.221 RESID 72 (S): CB 63.935 63.935 64.412 -0.477 RESID 72 (S): H 7.560 7.560 7.472 0.088 RESID 73 (N): N 117.437 117.437 118.983 -1.546 RESID 73 (N): HA 4.534 4.534 4.392 0.142 RESID 73 (N): C 173.647 173.647 174.316 -0.669 RESID 73 (N): CA 54.523 54.523 54.667 -0.144 RESID 73 (N): CB 37.213 37.213 37.397 -0.183 RESID 73 (N): H 7.940 7.940 7.988 -0.048 RESID 74 (T): N 104.227 104.227 109.001 -4.774 RESID 74 (T): HA 5.477 5.477 4.982 0.495 RESID 74 (T): C 176.824 176.824 173.837 2.987 RESID 74 (T): CA 59.768 59.768 61.477 -1.709 RESID 74 (T): CB 71.985 71.985 70.005 1.980 RESID 74 (T): H 7.737 7.737 7.872 -0.135 RESID 75 (W): N 124.636 124.636 122.763 1.873 RESID 75 (W): HA 5.207 5.207 5.266 -0.059 RESID 75 (W): C 175.876 175.876 176.234 -0.358 RESID 75 (W): CA 57.606 57.606 56.288 1.318 RESID 75 (W): CB 33.516 33.516 33.583 -0.067 RESID 75 (W): H 9.442 9.442 9.040 0.402 RESID 76 (T): N 110.544 110.544 115.156 -4.612 RESID 76 (T): HA 5.129 5.129 5.062 0.067 RESID 76 (T): C 174.506 174.506 174.183 0.323 RESID 76 (T): CA 60.561 60.561 61.592 -1.030 RESID 76 (T): CB 71.688 71.688 70.295 1.393 RESID 76 (T): H 9.415 9.415 9.424 -0.009 RESID 77 (I): N 121.567 121.567 123.996 -2.429 RESID 77 (I): HA 5.139 5.139 5.222 -0.083 RESID 77 (I): C 176.148 176.148 175.044 1.104 RESID 77 (I): CA 61.708 61.708 59.680 2.028 RESID 77 (I): CB 40.987 40.987 40.267 0.720 RESID 77 (I): H 9.255 9.255 8.516 0.739 RESID 78 (S): N 122.269 122.269 121.103 1.166 RESID 78 (S): HA 5.601 5.601 5.270 0.331 RESID 78 (S): CA 55.835 55.835 56.169 -0.334 RESID 78 (S): CB 65.858 65.858 66.607 -0.749 RESID 78 (S): H 9.226 9.226 8.707 0.519 RESID 79 (P): HA 3.864 3.864 4.233 -0.369 RESID 79 (P): C 178.175 178.175 177.563 0.612 RESID 79 (P): CA 62.884 62.884 62.162 0.722 RESID 79 (P): CB 30.272 30.272 32.097 -1.825 RESID 80 (V): N 121.906 121.906 116.513 5.393 RESID 80 (V): HA 3.581 3.581 3.829 -0.248 RESID 80 (V): C 177.751 177.751 176.554 1.197 RESID 80 (V): CA 66.067 66.067 64.144 1.923 RESID 80 (V): CB 31.485 31.485 31.390 0.095 RESID 80 (V): H 7.328 7.328 7.652 -0.324 RESID 81 (G): N 104.643 104.643 107.350 -2.707 RESID 81 (G): C 174.979 174.979 174.700 0.279 RESID 81 (G): CA 45.088 45.088 44.788 0.300 RESID 81 (G): H 8.949 8.949 7.970 0.979 RESID 82 (S): N 111.865 111.865 116.328 -4.463 RESID 82 (S): HA 4.646 4.646 4.890 -0.244 RESID 82 (S): CA 55.441 55.441 55.484 -0.043 RESID 82 (S): CB 62.277 62.277 63.803 -1.526 RESID 82 (S): H 6.968 6.968 7.108 -0.140 RESID 83 (P): HA 4.347 4.347 4.546 -0.199 RESID 83 (P): C 176.660 176.660 176.629 0.031 RESID 83 (P): CA 65.203 65.203 64.536 0.667 RESID 83 (P): CB 32.819 32.819 31.823 0.996 RESID 84 (N): N 116.542 116.542 113.778 2.764 RESID 84 (N): HA 5.001 5.001 4.597 0.404 RESID 84 (N): C 175.825 175.825 174.904 0.921 RESID 84 (N): CA 52.891 52.891 53.739 -0.848 RESID 84 (N): CB 38.744 38.744 38.013 0.731 RESID 84 (N): H 8.502 8.502 8.271 0.231 RESID 85 (S): N 114.633 114.633 112.668 1.965 RESID 85 (S): HA 4.624 4.624 4.982 -0.358 RESID 85 (S): C 172.963 172.963 172.656 0.307 RESID 85 (S): CA 59.210 59.210 57.145 2.064 RESID 85 (S): CB 64.697 64.697 66.239 -1.542 RESID 85 (S): H 7.980 7.980 7.810 0.170 RESID 86 (Q): N 119.016 119.016 117.413 1.603 RESID 86 (Q): HA 5.446 5.446 5.613 -0.167 RESID 86 (Q): CA 54.452 54.452 54.478 -0.027 RESID 86 (Q): CB 34.398 34.398 34.389 0.009 RESID 86 (Q): H 9.399 9.399 9.101 0.298 RESID 87 (I): N 119.691 119.691 119.281 0.410 RESID 87 (I): HA 4.575 4.575 5.186 -0.611 RESID 87 (I): C 176.505 176.505 176.091 0.414 RESID 87 (I): CA 63.494 63.494 59.028 4.466 RESID 87 (I): CB 38.197 38.197 39.011 -0.814 RESID 87 (I): H 8.970 8.970 8.308 0.662 RESID 88 (G): N 118.378 118.378 114.913 3.465 RESID 88 (G): C 171.397 171.397 171.685 -0.288 RESID 88 (G): CA 43.604 43.604 44.910 -1.306 RESID 88 (G): H 9.752 9.752 9.112 0.640 RESID 89 (W): N 122.749 122.749 121.976 0.773 RESID 89 (W): HA 4.598 4.598 5.402 -0.804 RESID 89 (W): C 175.924 175.924 174.784 1.140 RESID 89 (W): CA 56.283 56.283 55.931 0.353 RESID 89 (W): CB 30.086 30.086 32.424 -2.338 RESID 89 (W): H 8.215 8.215 8.193 0.022 RESID 90 (G): N 116.305 116.305 110.782 5.523 RESID 90 (G): C 173.725 173.725 172.394 1.331 RESID 90 (G): CA 45.055 45.055 44.509 0.546 RESID 90 (G): H 8.922 8.922 8.182 0.740 RESID 91 (A): N 123.795 123.795 121.958 1.837 RESID 91 (A): HA 4.243 4.243 4.168 0.075 RESID 91 (A): C 178.510 178.510 178.932 -0.422 RESID 91 (A): CA 53.490 53.490 53.436 0.054 RESID 91 (A): CB 18.409 18.409 18.791 -0.382 RESID 91 (A): H 8.367 8.367 8.155 0.212 RESID 92 (G): N 108.871 108.871 112.630 -3.759 RESID 92 (G): C 174.528 174.528 174.830 -0.302 RESID 92 (G): CA 45.258 45.258 44.739 0.520 RESID 92 (G): H 8.776 8.776 8.623 0.153 RESID 93 (N): N 114.921 114.921 117.383 -2.462 RESID 93 (N): HA 4.449 4.449 4.770 -0.321 RESID 93 (N): C 172.774 172.774 173.777 -1.003 RESID 93 (N): CA 54.973 54.973 54.234 0.738 RESID 93 (N): CB 36.329 36.329 37.198 -0.869 RESID 93 (N): H 8.647 8.647 8.311 0.336 RESID 94 (V): N 112.437 112.437 119.134 -6.697 RESID 94 (V): HA 5.065 5.065 4.664 0.401 RESID 94 (V): CA 56.915 56.915 58.112 -1.197 RESID 94 (V): CB 34.155 34.155 36.061 -1.906 RESID 94 (V): H 6.989 6.989 7.516 -0.527 RESID 95 (P): HA 4.928 4.928 4.952 -0.024 RESID 95 (P): C 176.041 176.041 175.577 0.464 RESID 95 (P): CA 61.201 61.201 62.460 -1.259 RESID 95 (P): CB 30.725 30.725 31.709 -0.984 RESID 96 (V): N 113.564 113.564 116.746 -3.182 RESID 96 (V): HA 4.735 4.735 4.925 -0.190 RESID 96 (V): C 173.656 173.656 175.034 -1.378 RESID 96 (V): CA 58.853 58.853 59.054 -0.201 RESID 96 (V): CB 37.153 37.153 35.406 1.747 RESID 96 (V): H 8.199 8.199 8.866 -0.667 RESID 97 (V): N 122.328 122.328 123.171 -0.843 RESID 97 (V): HA 4.631 4.631 4.782 -0.151 RESID 97 (V): C 174.776 174.776 175.900 -1.124 RESID 97 (V): CA 63.657 63.657 62.787 0.870 RESID 97 (V): CB 31.128 31.128 31.392 -0.264 RESID 97 (V): H 8.957 8.957 8.325 0.632 RESID 98 (L): N 130.258 130.258 126.014 4.244 RESID 98 (L): HA 5.050 5.050 4.920 0.130 RESID 98 (L): CA 52.823 52.823 51.769 1.054 RESID 98 (L): CB 46.118 46.118 45.205 0.913 RESID 98 (L): H 9.245 9.245 9.134 0.111 RESID 99 (P): HA 4.779 4.779 4.802 -0.023 RESID 99 (P): CA 61.489 61.489 60.979 0.510 RESID 99 (P): CB 30.454 30.454 31.038 -0.584 RESID 100 (P): HA 3.985 3.985 4.639 -0.654 RESID 100 (P): C 177.309 177.309 175.773 1.536 RESID 100 (P): CA 63.824 63.824 63.034 0.790 RESID 100 (P): CB 32.105 32.105 32.262 -0.157 RESID 101 (N): N 119.284 119.284 125.868 -6.584 RESID 101 (N): HA 4.542 4.542 4.615 -0.073 RESID 101 (N): C 171.920 171.920 173.886 -1.966 RESID 101 (N): CA 53.200 53.200 53.736 -0.535 RESID 101 (N): CB 37.625 37.625 39.384 -1.759 RESID 101 (N): H 7.273 7.273 9.318 -2.045 RESID 102 (N): N 115.674 115.674 116.285 -0.611 RESID 102 (N): HA 3.918 3.918 4.734 -0.816 RESID 102 (N): C 173.264 173.264 174.327 -1.063 RESID 102 (N): CA 54.039 54.039 52.775 1.264 RESID 102 (N): CB 36.982 36.982 38.017 -1.034 RESID 102 (N): H 8.197 8.197 7.721 0.476 RESID 103 (Y): N 118.775 118.775 121.280 -2.505 RESID 103 (Y): HA 4.485 4.485 4.351 0.134 RESID 103 (Y): C 175.248 175.248 174.927 0.321 RESID 103 (Y): CA 57.490 57.490 59.956 -2.466 RESID 103 (Y): CB 37.532 37.532 38.607 -1.075 RESID 103 (Y): H 7.745 7.745 7.165 0.580 RESID 104 (V): N 116.205 116.205 115.567 0.638 RESID 104 (V): HA 4.977 4.977 4.935 0.042 RESID 104 (V): C 174.361 174.361 173.680 0.681 RESID 104 (V): CA 58.251 58.251 60.193 -1.942 RESID 104 (V): CB 35.543 35.543 35.653 -0.110 RESID 104 (V): H 7.498 7.498 8.029 -0.531 RESID 105 (W): N 119.557 119.557 119.989 -0.432 RESID 105 (W): HA 4.875 4.875 5.066 -0.191 RESID 105 (W): C 175.526 175.526 176.384 -0.858 RESID 105 (W): CA 54.884 54.884 55.279 -0.395 RESID 105 (W): CB 32.539 32.539 32.512 0.027 RESID 105 (W): H 8.926 8.926 8.938 -0.012 RESID 106 (T): N 120.480 120.480 120.148 0.332 RESID 106 (T): HA 4.966 4.966 4.805 0.161 RESID 106 (T): C 174.177 174.177 173.971 0.206 RESID 106 (T): CA 62.091 62.091 64.152 -2.061 RESID 106 (T): CB 69.649 69.649 68.890 0.759 RESID 106 (T): H 9.525 9.525 9.155 0.370 RESID 107 (L): N 127.146 127.146 129.821 -2.675 RESID 107 (L): HA 4.827 4.827 5.173 -0.346 RESID 107 (L): CA 53.709 53.709 53.550 0.159 RESID 107 (L): CB 41.523 41.523 44.161 -2.638 RESID 107 (L): H 7.591 7.591 8.868 -1.277 RESID 108 (T): N 119.928 119.928 120.086 -0.158 RESID 108 (T): HA 4.411 4.411 4.687 -0.276 RESID 108 (T): C 173.319 173.319 173.071 0.248 RESID 108 (T): CA 62.243 62.243 61.545 0.698 RESID 108 (T): CB 70.138 70.138 71.055 -0.917 RESID 108 (T): H 8.141 8.141 8.703 -0.562 RESID 109 (L): N 130.557 130.557 128.684 1.873 RESID 109 (L): HA 3.545 3.545 3.902 -0.357 RESID 109 (L): C 175.217 175.217 176.561 -1.344 RESID 109 (L): CA 55.286 55.286 54.935 0.351 RESID 109 (L): CB 40.606 40.606 42.776 -2.170 RESID 109 (L): H 8.924 8.924 8.650 0.274 RESID 110 (T): N 120.160 120.160 115.291 4.869 RESID 110 (T): HA 4.911 4.911 4.726 0.185 RESID 110 (T): CA 60.141 60.141 60.246 -0.105 RESID 110 (T): CB 72.785 72.785 71.062 1.723 RESID 110 (T): H 7.677 7.677 8.341 -0.664 RESID 111 (S): HA 4.204 4.204 4.240 -0.036 RESID 111 (S): C 174.755 174.755 175.297 -0.542 RESID 111 (S): CA 60.710 60.710 59.743 0.967 RESID 111 (S): CB 62.660 62.660 62.890 -0.230 RESID 112 (G): N 107.313 107.313 108.284 -0.971 RESID 112 (G): C 173.023 173.023 172.783 0.240 RESID 112 (G): CA 44.150 44.150 45.123 -0.973 RESID 112 (G): H 8.249 8.249 7.628 0.621 RESID 113 (G): N 105.618 105.618 107.618 -2.000 RESID 113 (G): C 175.844 175.844 171.920 3.924 RESID 113 (G): CA 42.759 42.759 45.530 -2.771 RESID 113 (G): H 7.444 7.444 7.305 0.139 RESID 114 (Y): N 121.548 121.548 117.212 4.336 RESID 114 (Y): HA 4.852 4.852 5.477 -0.625 RESID 114 (Y): C 175.605 175.605 174.165 1.440 RESID 114 (Y): CA 61.263 61.263 56.770 4.493 RESID 114 (Y): CB 38.933 38.933 43.613 -4.680 RESID 114 (Y): H 9.677 9.677 9.027 0.650 RESID 115 (N): N 123.274 123.274 117.198 6.076 RESID 115 (N): HA 5.098 5.098 5.207 -0.109 RESID 115 (N): C 174.355 174.355 173.207 1.148 RESID 115 (N): CA 51.046 51.046 52.358 -1.312 RESID 115 (N): CB 40.349 40.349 42.761 -2.412 RESID 115 (N): H 9.350 9.350 9.020 0.330 RESID 116 (I): N 130.611 130.611 122.443 8.168 RESID 116 (I): HA 4.239 4.239 4.663 -0.424 RESID 116 (I): C 173.998 173.998 173.836 0.162 RESID 116 (I): CA 62.199 62.199 60.253 1.946 RESID 116 (I): CB 37.100 37.100 39.344 -2.244 RESID 116 (I): H 9.473 9.473 8.599 0.874 RESID 117 (Q): N 121.633 121.633 125.020 -3.387 RESID 117 (Q): HA 5.935 5.935 5.027 0.908 RESID 117 (Q): C 177.902 177.902 175.899 2.003 RESID 117 (Q): CA 53.320 53.320 53.827 -0.507 RESID 117 (Q): CB 37.457 37.457 33.487 3.970 RESID 117 (Q): H 8.781 8.781 8.842 -0.061 RESID 118 (D): N 116.836 116.836 120.081 -3.245 RESID 118 (D): HA 4.783 4.783 3.895 0.888 RESID 118 (D): C 178.084 178.084 176.657 1.427 RESID 118 (D): CA 54.770 54.770 56.272 -1.502 RESID 118 (D): CB 40.368 40.368 41.237 -0.869 RESID 118 (D): H 9.330 9.330 8.621 0.709 RESID 119 (G): N 111.037 111.037 108.102 2.935 RESID 119 (G): C 174.196 174.196 175.677 -1.481 RESID 119 (G): CA 46.976 46.976 44.883 2.093 RESID 119 (G): H 8.986 8.986 8.311 0.675 RESID 120 (K): N 114.809 114.809 122.087 -7.278 RESID 120 (K): HA 4.349 4.349 4.505 -0.156 RESID 120 (K): C 175.174 175.174 176.318 -1.144 RESID 120 (K): CA 55.933 55.933 54.205 1.728 RESID 120 (K): CB 32.476 32.476 32.574 -0.098 RESID 120 (K): H 7.045 7.045 8.801 -1.756 RESID 121 (R): N 116.291 116.291 113.965 2.326 RESID 121 (R): HA 3.586 3.586 4.064 -0.478 RESID 121 (R): C 175.097 175.097 177.132 -2.035 RESID 121 (R): CA 58.069 58.069 57.103 0.966 RESID 121 (R): CB 26.623 26.623 26.836 -0.213 RESID 121 (R): H 7.683 7.683 7.963 -0.280 RESID 122 (T): N 113.730 113.730 109.640 4.090 RESID 122 (T): HA 4.540 4.540 4.228 0.312 RESID 122 (T): C 175.302 175.302 174.509 0.793 RESID 122 (T): CA 62.871 62.871 64.189 -1.319 RESID 122 (T): CB 71.552 71.552 69.999 1.553 RESID 122 (T): H 11.059 11.059 8.113 2.946 RESID 123 (V): N 118.350 118.350 115.535 2.815 RESID 123 (V): HA 4.810 4.810 4.590 0.220 RESID 123 (V): C 174.730 174.730 173.625 1.105 RESID 123 (V): CA 60.311 60.311 60.044 0.268 RESID 123 (V): CB 37.082 37.082 34.776 2.306 RESID 123 (V): H 8.181 8.181 7.602 0.579 RESID 124 (S): N 113.053 113.053 113.962 -0.909 RESID 124 (S): HA 5.820 5.820 5.235 0.585 RESID 124 (S): C 175.521 175.521 173.537 1.984 RESID 124 (S): CA 58.087 58.087 56.480 1.607 RESID 124 (S): CB 67.405 67.405 65.558 1.847 RESID 124 (S): H 9.138 9.138 8.620 0.518 RESID 125 (W): N 124.900 124.900 123.922 0.978 RESID 125 (W): HA 5.610 5.610 4.991 0.619 RESID 125 (W): C 178.114 178.114 177.322 0.792 RESID 125 (W): CA 55.474 55.474 56.061 -0.587 RESID 125 (W): CB 30.023 30.023 29.243 0.780 RESID 125 (W): H 8.843 8.843 8.011 0.832 RESID 126 (S): N 119.243 119.243 113.666 5.577 RESID 126 (S): HA 5.443 5.443 5.319 0.123 RESID 126 (S): C 171.668 171.668 173.009 -1.341 RESID 126 (S): CA 58.696 58.696 57.314 1.382 RESID 126 (S): CB 66.176 66.176 66.190 -0.014 RESID 126 (S): H 9.835 9.835 9.259 0.576 RESID 127 (L): N 113.708 113.708 119.075 -5.367 RESID 127 (L): HA 5.155 5.155 4.638 0.517 RESID 127 (L): C 176.563 176.563 176.192 0.371 RESID 127 (L): CA 52.645 52.645 53.615 -0.970 RESID 127 (L): CB 43.696 43.696 44.278 -0.582 RESID 127 (L): H 6.559 6.559 8.304 -1.745 RESID 128 (N): N 121.739 121.739 117.480 4.259 RESID 128 (N): HA 4.689 4.689 4.951 -0.262 RESID 128 (N): C 175.452 175.452 175.829 -0.377 RESID 128 (N): CA 56.007 56.007 54.590 1.417 RESID 128 (N): CB 39.291 39.291 40.485 -1.194 RESID 128 (N): H 8.662 8.662 9.086 -0.424 RESID 129 (N): N 119.586 119.586 116.596 2.990 RESID 129 (N): HA 4.997 4.997 4.907 0.090 RESID 129 (N): C 175.900 175.900 174.869 1.031 RESID 129 (N): CA 54.233 54.233 53.404 0.829 RESID 129 (N): CB 41.256 41.256 41.041 0.215 RESID 129 (N): H 10.962 10.962 8.810 2.152 RESID 130 (A): N 128.292 128.292 122.657 5.635 RESID 130 (A): HA 3.570 3.570 3.975 -0.405 RESID 130 (A): C 172.620 172.620 176.312 -3.692 RESID 130 (A): CA 52.639 52.639 53.446 -0.807 RESID 130 (A): CB 16.100 16.100 17.186 -1.086 RESID 130 (A): H 10.629 10.629 8.528 2.101 RESID 131 (T): N 105.584 105.584 110.775 -5.191 RESID 131 (T): HA 4.462 4.462 4.353 0.109 RESID 131 (T): C 173.552 173.552 174.514 -0.962 RESID 131 (T): CA 58.338 58.338 60.967 -2.629 RESID 131 (T): CB 71.569 71.569 70.208 1.361 RESID 131 (T): H 7.092 7.092 7.448 -0.356 RESID 132 (A): N 121.773 121.773 123.553 -1.780 RESID 132 (A): HA 3.749 3.749 4.062 -0.313 RESID 132 (A): C 178.819 178.819 178.204 0.615 RESID 132 (A): CA 54.284 54.284 53.250 1.034 RESID 132 (A): CB 18.227 18.227 18.480 -0.253 RESID 132 (A): H 8.952 8.952 8.368 0.584 RESID 133 (G): N 113.965 113.965 112.457 1.508 RESID 133 (G): C 173.453 173.453 174.254 -0.801 RESID 133 (G): CA 45.166 45.166 44.808 0.358 RESID 133 (G): H 9.016 9.016 8.655 0.361 RESID 134 (E): N 123.460 123.460 121.308 2.152 RESID 134 (E): HA 3.958 3.958 4.311 -0.353 RESID 134 (E): C 176.120 176.120 176.098 0.022 RESID 134 (E): CA 57.399 57.399 56.105 1.294 RESID 134 (E): CB 31.385 31.385 30.987 0.398 RESID 134 (E): H 7.598 7.598 7.604 -0.006 RESID 135 (E): N 122.633 122.633 124.702 -2.069 RESID 135 (E): HA 4.311 4.311 4.232 0.079 RESID 135 (E): C 176.014 176.014 176.647 -0.633 RESID 135 (E): CA 56.182 56.182 56.457 -0.275 RESID 135 (E): CB 29.453 29.453 30.073 -0.620 RESID 135 (E): H 8.258 8.258 8.598 -0.340 RESID 136 (V): N 123.635 123.635 126.270 -2.635 RESID 136 (V): HA 3.692 3.692 3.777 -0.085 RESID 136 (V): C 173.932 173.932 174.914 -0.982 RESID 136 (V): CA 63.832 63.832 63.258 0.574 RESID 136 (V): CB 31.864 31.864 32.593 -0.729 RESID 136 (V): H 7.267 7.267 7.766 -0.499 RESID 137 (S): N 118.950 118.950 121.221 -2.271 RESID 137 (S): HA 4.887 4.887 5.180 -0.293 RESID 137 (S): C 173.780 173.780 173.085 0.695 RESID 137 (S): CA 57.895 57.895 56.764 1.131 RESID 137 (S): CB 65.027 65.027 67.085 -2.058 RESID 137 (S): H 8.454 8.454 8.727 -0.273 RESID 138 (I): N 123.511 123.511 119.773 3.738 RESID 138 (I): HA 4.248 4.248 5.006 -0.758 RESID 138 (I): C 176.142 176.142 175.602 0.540 RESID 138 (I): CA 60.850 60.850 59.497 1.353 RESID 138 (I): CB 38.595 38.595 41.697 -3.102 RESID 138 (I): H 7.915 7.915 8.347 -0.432 RESID 139 (G): N 115.638 115.638 110.986 4.652 RESID 139 (G): C 171.947 171.947 173.272 -1.325 RESID 139 (G): CA 47.086 47.086 45.420 1.666 RESID 139 (G): H 8.490 8.490 8.442 0.048 RESID 140 (A): N 128.563 128.563 121.373 7.190 RESID 140 (A): HA 4.396 4.396 4.382 0.014 RESID 140 (A): C 177.956 177.956 177.195 0.761 RESID 140 (A): CA 52.646 52.646 54.647 -2.001 RESID 140 (A): CB 19.204 19.204 18.965 0.239 RESID 140 (A): H 8.531 8.531 8.379 0.152 RESID 141 (D): N 120.886 120.886 114.705 6.181 RESID 141 (D): HA 4.598 4.598 4.590 0.008 RESID 141 (D): C 175.411 175.411 174.345 1.066 RESID 141 (D): CA 53.916 53.916 53.665 0.251 RESID 141 (D): CB 40.692 40.692 42.434 -1.742 RESID 141 (D): H 8.507 8.507 7.697 0.810 RESID 142 (A): N 125.604 125.604 123.444 2.160 RESID 142 (A): HA 4.517 4.517 4.657 -0.140 RESID 142 (A): C 177.671 177.671 178.191 -0.520 RESID 142 (A): CA 51.993 51.993 51.489 0.504 RESID 142 (A): CB 21.535 21.535 21.368 0.167 RESID 142 (A): H 7.894 7.894 8.232 -0.338 RESID 143 (T): N 118.085 118.085 117.866 0.219 RESID 143 (T): HA 3.744 3.744 4.128 -0.384 RESID 143 (T): C 175.464 175.464 174.981 0.483 RESID 143 (T): CA 64.548 64.548 65.006 -0.458 RESID 143 (T): CB 69.305 69.305 68.859 0.446 RESID 143 (T): H 8.268 8.268 8.907 -0.639 RESID 144 (F): N 118.635 118.635 115.320 3.315 RESID 144 (F): HA 4.346 4.346 4.636 -0.290 RESID 144 (F): C 176.209 176.209 174.972 1.237 RESID 144 (F): CA 61.462 61.462 57.890 3.572 RESID 144 (F): CB 39.604 39.604 38.757 0.848 RESID 144 (F): H 8.719 8.719 7.942 0.777 RESID 145 (S): N 113.446 113.446 115.551 -2.105 RESID 145 (S): HA 4.866 4.866 3.953 0.913 RESID 145 (S): C 176.605 176.605 176.103 0.502 RESID 145 (S): CA 59.432 59.432 57.316 2.116 RESID 145 (S): CB 62.167 62.167 62.853 -0.686 RESID 145 (S): H 8.657 8.657 7.207 1.450 RESID 146 (G): N 109.277 109.277 111.533 -2.256 RESID 146 (G): C 174.293 174.293 173.427 0.866 RESID 146 (G): CA 44.940 44.940 45.114 -0.174 RESID 146 (G): H 7.467 7.467 7.642 -0.175 RESID 147 (R): N 122.863 122.863 118.133 4.730 RESID 147 (R): HA 5.441 5.441 4.979 0.462 RESID 147 (R): C 173.849 173.849 174.325 -0.476 RESID 147 (R): CA 52.227 52.227 54.184 -1.957 RESID 147 (R): CB 32.597 32.597 33.718 -1.121 RESID 147 (R): H 7.556 7.556 7.398 0.158 RESID 148 (W): N 118.465 118.465 120.239 -1.774 RESID 148 (W): HA 4.846 4.846 5.199 -0.353 RESID 148 (W): C 174.353 174.353 174.450 -0.097 RESID 148 (W): CA 55.662 55.662 56.901 -1.239 RESID 148 (W): CB 31.999 31.999 33.233 -1.234 RESID 148 (W): H 8.709 8.709 9.250 -0.541 RESID 149 (V): N 125.852 125.852 118.044 7.808 RESID 149 (V): HA 4.143 4.143 4.357 -0.214 RESID 149 (V): C 173.613 173.613 174.025 -0.412 RESID 149 (V): CA 61.740 61.740 60.934 0.805 RESID 149 (V): CB 32.383 32.383 34.908 -2.525 RESID 149 (V): H 9.700 9.700 8.824 0.876 RESID 150 (I): N 125.140 125.140 125.237 -0.097 RESID 150 (I): HA 4.862 4.862 4.977 -0.115 RESID 150 (I): C 175.661 175.661 174.405 1.256 RESID 150 (I): CA 60.821 60.821 59.425 1.396 RESID 150 (I): CB 38.820 38.820 39.831 -1.011 RESID 150 (I): H 7.747 7.747 7.676 0.071 RESID 151 (E): N 126.762 126.762 126.814 -0.052 RESID 151 (E): HA 4.880 4.880 4.863 0.017 RESID 151 (E): C 174.424 174.424 174.764 -0.340 RESID 151 (E): CA 54.796 54.796 53.919 0.877 RESID 151 (E): CB 34.251 34.251 33.855 0.396 RESID 151 (E): H 8.892 8.892 8.738 0.154 RESID 152 (K): N 126.299 126.299 122.456 3.843 RESID 152 (K): HA 3.861 3.861 3.739 0.122 RESID 152 (K): C 176.282 176.282 176.483 -0.201 RESID 152 (K): CA 57.505 57.505 56.874 0.631 RESID 152 (K): CB 33.336 33.336 32.568 0.768 RESID 152 (K): H 8.640 8.640 8.298 0.342 N HA C CA CB H RESID 8 (H): ----- -0.182 ----- 0.352 -0.903 ----- RESID 9 (H): ----- -0.229 ----- 0.338 -2.805 ----- RESID 10 (H): 2.563 -0.220 0.934 0.362 -2.748 -0.509 RESID 11 (S): 1.382 -0.228 1.418 0.744 -0.384 -0.132 RESID 12 (G): 2.472 ----- -0.005 0.284 ----- 1.802 RESID 13 (D): -0.479 0.164 -0.450 -0.196 0.407 0.207 RESID 14 (S): 3.193 0.536 ----- -1.637 1.958 0.126 RESID 15 (P): ----- 0.034 -0.908 0.330 -0.195 ----- RESID 16 (A): 3.043 0.306 0.376 -0.453 1.251 -0.086 RESID 17 (V): 2.104 0.324 -0.232 -1.500 0.685 0.321 RESID 18 (T): -1.371 -0.052 -0.560 0.390 0.621 -0.108 RESID 19 (L): 5.555 0.272 0.400 -0.216 2.011 -0.192 RESID 20 (S): -0.773 0.103 1.079 -0.622 -0.397 -0.658 RESID 21 (A): 1.756 -0.223 0.605 1.719 -0.407 0.524 RESID 22 (G): -0.900 ----- -1.369 0.253 ----- -0.515 RESID 23 (N): 0.601 0.249 0.591 -0.907 -0.560 -0.342 RESID 24 (Y): -0.878 0.112 1.215 0.836 0.134 0.948 RESID 25 (I): 2.375 0.061 1.052 0.812 -0.612 -0.067 RESID 26 (I): 1.058 -0.300 -0.085 0.394 0.901 0.547 RESID 27 (Y): -2.584 0.617 0.529 -0.294 0.614 0.370 RESID 28 (N): 1.833 -0.282 -1.824 2.183 1.629 0.009 RESID 29 (R): -5.896 -0.175 -3.795 0.758 0.301 -0.448 RESID 30 (V): 1.330 0.120 0.411 -1.363 -2.046 1.295 RESID 31 (L): 11.406 0.498 2.810 -1.517 4.384 1.329 RESID 32 (S): 1.248 0.504 ----- 0.329 -2.265 0.799 RESID 33 (P): ----- -0.594 -2.391 0.642 0.419 ----- RESID 34 (R): -8.355 0.204 0.113 -1.268 0.422 -0.599 RESID 35 (G): 3.975 ----- -0.758 2.289 ----- 1.000 RESID 36 (E): -2.146 -0.287 1.359 1.043 -3.107 -0.482 RESID 37 (K): 2.622 0.393 0.578 -0.533 1.253 0.072 RESID 38 (L): -0.914 -0.641 -0.733 -0.136 -0.991 1.477 RESID 39 (A): -0.386 -0.049 2.504 -0.010 0.616 0.085 RESID 40 (L): 3.354 -0.272 1.761 0.822 0.336 0.912 RESID 41 (T): 2.249 -0.253 -0.956 1.547 1.133 0.743 RESID 42 (Y): 1.159 0.543 ----- -3.812 -0.216 0.387 RESID 43 (P): ----- 0.145 ----- 0.482 0.420 ----- RESID 44 (G): 8.659 ----- -1.091 1.031 ----- 1.203 RESID 45 (R): -2.493 0.028 1.496 -0.539 1.540 -0.739 RESID 46 (Q): 0.952 -0.096 0.847 1.231 0.905 0.123 RESID 47 (R): -7.012 -0.502 -0.827 1.488 0.821 1.130 RESID 48 (T): -0.098 0.277 ----- 0.649 0.580 0.516 RESID 49 (P): ----- -0.118 -0.586 0.823 0.567 ----- RESID 50 (V): 1.881 -0.340 -1.308 2.792 -1.889 -0.070 RESID 51 (T): -5.165 0.516 1.958 -1.798 0.971 -1.175 RESID 52 (V): -13.183 0.545 1.754 -1.752 -1.020 -0.375 RESID 53 (S): -7.006 -0.381 ----- 0.496 -0.593 -0.490 RESID 54 (P): ----- 0.103 1.161 0.626 0.023 ----- RESID 55 (L): 4.542 0.397 2.386 0.116 1.368 0.166 RESID 56 (D): 0.872 -0.065 0.842 -0.363 -2.297 0.537 RESID 57 (G): 0.428 ----- 0.079 0.919 ----- -0.644 RESID 58 (S): 1.395 -0.355 1.120 1.646 -0.710 0.566 RESID 59 (S): 1.902 0.008 0.607 1.036 0.412 0.210 RESID 60 (E): -0.538 0.137 0.347 0.990 -1.462 0.581 RESID 61 (Q): 3.832 0.391 -0.992 0.194 -1.585 -0.073 RESID 62 (A): -0.167 0.599 1.375 -0.020 -0.538 0.410 RESID 63 (W): 5.635 -0.331 -0.937 -0.369 -1.750 0.638 RESID 64 (I): 3.216 -0.268 2.795 0.464 -0.885 0.818 RESID 65 (L): 3.626 -0.021 2.576 0.495 -3.824 0.109 RESID 66 (R): -4.467 -0.125 0.513 0.357 -1.498 0.031 RESID 67 (S): 1.322 -0.203 0.865 -0.407 -0.667 -0.168 RESID 68 (Y): 3.532 -0.192 -0.051 0.916 -1.900 -0.131 RESID 69 (D): -2.622 -0.262 0.852 -0.667 -0.921 -0.491 RESID 70 (S): 3.011 0.251 0.883 -0.615 -0.613 -0.025 RESID 71 (N): 2.778 -0.018 0.201 0.773 0.750 -0.506 RESID 72 (S): -1.874 -0.104 0.440 -0.221 -0.477 0.088 RESID 73 (N): -1.546 0.142 -0.669 -0.144 -0.183 -0.048 RESID 74 (T): -4.774 0.495 2.987 -1.709 1.980 -0.135 RESID 75 (W): 1.873 -0.059 -0.358 1.318 -0.067 0.402 RESID 76 (T): -4.612 0.067 0.323 -1.030 1.393 -0.009 RESID 77 (I): -2.429 -0.083 1.104 2.028 0.720 0.739 RESID 78 (S): 1.166 0.331 ----- -0.334 -0.749 0.519 RESID 79 (P): ----- -0.369 0.612 0.722 -1.825 ----- RESID 80 (V): 5.393 -0.248 1.197 1.923 0.095 -0.324 RESID 81 (G): -2.707 ----- 0.279 0.300 ----- 0.979 RESID 82 (S): -4.463 -0.244 ----- -0.043 -1.526 -0.140 RESID 83 (P): ----- -0.199 0.031 0.667 0.996 ----- RESID 84 (N): 2.764 0.404 0.921 -0.848 0.731 0.231 RESID 85 (S): 1.965 -0.358 0.307 2.064 -1.542 0.170 RESID 86 (Q): 1.603 -0.167 ----- -0.027 0.009 0.298 RESID 87 (I): 0.410 -0.611 0.414 4.466 -0.814 0.662 RESID 88 (G): 3.465 ----- -0.288 -1.306 ----- 0.640 RESID 89 (W): 0.773 -0.804 1.140 0.353 -2.338 0.022 RESID 90 (G): 5.523 ----- 1.331 0.546 ----- 0.740 RESID 91 (A): 1.837 0.075 -0.422 0.054 -0.382 0.212 RESID 92 (G): -3.759 ----- -0.302 0.520 ----- 0.153 RESID 93 (N): -2.462 -0.321 -1.003 0.738 -0.869 0.336 RESID 94 (V): -6.697 0.401 ----- -1.197 -1.906 -0.527 RESID 95 (P): ----- -0.024 0.464 -1.259 -0.984 ----- RESID 96 (V): -3.182 -0.190 -1.378 -0.201 1.747 -0.667 RESID 97 (V): -0.843 -0.151 -1.124 0.870 -0.264 0.632 RESID 98 (L): 4.244 0.130 ----- 1.054 0.913 0.111 RESID 99 (P): ----- -0.023 ----- 0.510 -0.584 ----- RESID 100 (P): ----- -0.654 1.536 0.790 -0.157 ----- RESID 101 (N): -6.584 -0.073 -1.966 -0.535 -1.759 -2.045 RESID 102 (N): -0.611 -0.816 -1.063 1.264 -1.034 0.476 RESID 103 (Y): -2.505 0.134 0.321 -2.466 -1.075 0.580 RESID 104 (V): 0.638 0.042 0.681 -1.942 -0.110 -0.531 RESID 105 (W): -0.432 -0.191 -0.858 -0.395 0.027 -0.012 RESID 106 (T): 0.332 0.161 0.206 -2.061 0.759 0.370 RESID 107 (L): -2.675 -0.346 ----- 0.159 -2.638 -1.277 RESID 108 (T): -0.158 -0.276 0.248 0.698 -0.917 -0.562 RESID 109 (L): 1.873 -0.357 -1.344 0.351 -2.170 0.274 RESID 110 (T): 4.869 0.185 ----- -0.105 1.723 -0.664 RESID 111 (S): ----- -0.036 -0.542 0.967 -0.230 ----- RESID 112 (G): -0.971 ----- 0.240 -0.973 ----- 0.621 RESID 113 (G): -2.000 ----- 3.924 -2.771 ----- 0.139 RESID 114 (Y): 4.336 -0.625 1.440 4.493 -4.680 0.650 RESID 115 (N): 6.076 -0.109 1.148 -1.312 -2.412 0.330 RESID 116 (I): 8.168 -0.424 0.162 1.946 -2.244 0.874 RESID 117 (Q): -3.387 0.908 2.003 -0.507 3.970 -0.061 RESID 118 (D): -3.245 0.888 1.427 -1.502 -0.869 0.709 RESID 119 (G): 2.935 ----- -1.481 2.093 ----- 0.675 RESID 120 (K): -7.278 -0.156 -1.144 1.728 -0.098 -1.756 RESID 121 (R): 2.326 -0.478 -2.035 0.966 -0.213 -0.280 RESID 122 (T): 4.090 0.312 0.793 -1.319 1.553 2.946 RESID 123 (V): 2.815 0.220 1.105 0.268 2.306 0.579 RESID 124 (S): -0.909 0.585 1.984 1.607 1.847 0.518 RESID 125 (W): 0.978 0.619 0.792 -0.587 0.780 0.832 RESID 126 (S): 5.577 0.123 -1.341 1.382 -0.014 0.576 RESID 127 (L): -5.367 0.517 0.371 -0.970 -0.582 -1.745 RESID 128 (N): 4.259 -0.262 -0.377 1.417 -1.194 -0.424 RESID 129 (N): 2.990 0.090 1.031 0.829 0.215 2.152 RESID 130 (A): 5.635 -0.405 -3.692 -0.807 -1.086 2.101 RESID 131 (T): -5.191 0.109 -0.962 -2.629 1.361 -0.356 RESID 132 (A): -1.780 -0.313 0.615 1.034 -0.253 0.584 RESID 133 (G): 1.508 ----- -0.801 0.358 ----- 0.361 RESID 134 (E): 2.152 -0.353 0.022 1.294 0.398 -0.006 RESID 135 (E): -2.069 0.079 -0.633 -0.275 -0.620 -0.340 RESID 136 (V): -2.635 -0.085 -0.982 0.574 -0.729 -0.499 RESID 137 (S): -2.271 -0.293 0.695 1.131 -2.058 -0.273 RESID 138 (I): 3.738 -0.758 0.540 1.353 -3.102 -0.432 RESID 139 (G): 4.652 ----- -1.325 1.666 ----- 0.048 RESID 140 (A): 7.190 0.014 0.761 -2.001 0.239 0.152 RESID 141 (D): 6.181 0.008 1.066 0.251 -1.742 0.810 RESID 142 (A): 2.160 -0.140 -0.520 0.504 0.167 -0.338 RESID 143 (T): 0.219 -0.384 0.483 -0.458 0.446 -0.639 RESID 144 (F): 3.315 -0.290 1.237 3.572 0.848 0.777 RESID 145 (S): -2.105 0.913 0.502 2.116 -0.686 1.450 RESID 146 (G): -2.256 ----- 0.866 -0.174 ----- -0.175 RESID 147 (R): 4.730 0.462 -0.476 -1.957 -1.121 0.158 RESID 148 (W): -1.774 -0.353 -0.097 -1.239 -1.234 -0.541 RESID 149 (V): 7.808 -0.214 -0.412 0.805 -2.525 0.876 RESID 150 (I): -0.097 -0.115 1.256 1.396 -1.011 0.071 RESID 151 (E): -0.052 0.017 -0.340 0.877 0.396 0.154 RESID 152 (K): 3.843 0.122 -0.201 0.631 0.768 0.342 DATA CS_STAT_INFO N RMS: 3.835 ppm Count: 132 Average Difference: -0.577 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 162 Average Difference: 0.009 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 129 Average Difference: -0.243 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 146 Average Difference: -0.224 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 130 Average Difference: 0.300 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 132 Average Difference: -0.184 +/- 0.717 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.174 -1.880 RESID 8 (H): HA 4.622 4.622 4.954 -0.332 RESID 8 (H): CA 55.661 55.661 56.321 -0.659 RESID 8 (H): CB 29.880 29.880 29.972 -0.092 RESID 9 (H): HA 4.646 4.646 4.516 0.130 RESID 9 (H): CA 55.684 55.684 56.077 -0.393 RESID 9 (H): CB 29.831 29.831 30.118 -0.287 RESID 10 (H): N 120.811 120.811 116.617 4.194 RESID 10 (H): HA 4.680 4.680 4.559 0.121 RESID 10 (H): C 174.875 174.875 174.476 0.399 RESID 10 (H): CA 55.746 55.746 56.705 -0.959 RESID 10 (H): CB 29.889 29.889 31.214 -1.325 RESID 10 (H): H 8.583 8.583 8.222 0.361 RESID 11 (S): N 118.009 118.009 114.468 3.541 RESID 11 (S): HA 4.424 4.424 4.489 -0.065 RESID 11 (S): C 174.962 174.962 173.831 1.131 RESID 11 (S): CA 58.660 58.660 58.424 0.236 RESID 11 (S): CB 63.822 63.822 63.982 -0.160 RESID 11 (S): H 8.438 8.438 8.352 0.086 RESID 12 (G): N 111.011 111.011 108.526 2.485 RESID 12 (G): C 173.907 173.907 172.240 1.667 RESID 12 (G): CA 45.421 45.421 45.456 -0.035 RESID 12 (G): H 8.433 8.433 7.779 0.654 RESID 13 (D): N 120.291 120.291 116.358 3.933 RESID 13 (D): HA 4.662 4.662 5.168 -0.506 RESID 13 (D): C 176.115 176.115 175.832 0.283 RESID 13 (D): CA 54.303 54.303 53.316 0.987 RESID 13 (D): CB 41.465 41.465 42.018 -0.553 RESID 13 (D): H 8.153 8.153 8.560 -0.407 RESID 14 (S): N 116.987 116.987 115.171 1.816 RESID 14 (S): HA 4.754 4.754 4.896 -0.142 RESID 14 (S): CA 56.469 56.469 56.728 -0.259 RESID 14 (S): CB 63.553 63.553 65.561 -2.008 RESID 14 (S): H 8.210 8.210 7.876 0.334 RESID 15 (P): HA 4.442 4.442 4.424 0.018 RESID 15 (P): C 176.424 176.424 175.945 0.479 RESID 15 (P): CA 63.233 63.233 63.432 -0.199 RESID 15 (P): CB 32.148 32.148 32.277 -0.129 RESID 16 (A): N 124.219 124.219 124.379 -0.160 RESID 16 (A): HA 4.350 4.350 4.584 -0.234 RESID 16 (A): C 177.552 177.552 175.690 1.862 RESID 16 (A): CA 52.433 52.433 52.160 0.273 RESID 16 (A): CB 19.319 19.319 19.526 -0.207 RESID 16 (A): H 8.284 8.284 8.587 -0.303 RESID 17 (V): N 119.504 119.504 117.642 1.862 RESID 17 (V): HA 4.249 4.249 4.331 -0.082 RESID 17 (V): C 176.322 176.322 174.941 1.381 RESID 17 (V): CA 62.278 62.278 60.741 1.537 RESID 17 (V): CB 32.957 32.957 34.342 -1.385 RESID 17 (V): H 8.046 8.046 7.422 0.624 RESID 18 (T): N 118.186 118.186 115.477 2.709 RESID 18 (T): HA 4.473 4.473 4.443 0.030 RESID 18 (T): C 174.248 174.248 174.761 -0.513 RESID 18 (T): CA 61.565 61.565 61.538 0.027 RESID 18 (T): CB 70.165 70.165 69.114 1.051 RESID 18 (T): H 8.276 8.276 8.376 -0.100 RESID 19 (L): N 125.265 125.265 118.336 6.929 RESID 19 (L): HA 4.293 4.293 3.935 0.358 RESID 19 (L): C 175.689 175.689 175.605 0.084 RESID 19 (L): CA 55.427 55.427 55.522 -0.095 RESID 19 (L): CB 43.279 43.279 41.332 1.947 RESID 19 (L): H 8.091 8.091 7.893 0.198 RESID 20 (S): N 114.622 114.622 115.732 -1.110 RESID 20 (S): HA 4.947 4.947 4.864 0.083 RESID 20 (S): C 174.220 174.220 173.154 1.066 RESID 20 (S): CA 56.583 56.583 57.160 -0.577 RESID 20 (S): CB 65.653 65.653 66.154 -0.501 RESID 20 (S): H 7.316 7.316 8.087 -0.771 RESID 21 (A): N 125.517 125.517 123.819 1.698 RESID 21 (A): HA 4.668 4.668 4.913 -0.245 RESID 21 (A): C 177.960 177.960 177.389 0.571 RESID 21 (A): CA 54.010 54.010 52.331 1.679 RESID 21 (A): CB 19.225 19.225 19.620 -0.395 RESID 21 (A): H 8.993 8.993 8.466 0.527 RESID 22 (G): N 109.543 109.543 110.813 -1.270 RESID 22 (G): C 170.422 170.422 171.674 -1.252 RESID 22 (G): CA 45.381 45.381 45.195 0.186 RESID 22 (G): H 8.411 8.411 8.874 -0.463 RESID 23 (N): N 119.649 119.649 119.222 0.427 RESID 23 (N): HA 5.887 5.887 5.577 0.310 RESID 23 (N): C 175.207 175.207 174.527 0.680 RESID 23 (N): CA 51.821 51.821 53.492 -1.671 RESID 23 (N): CB 38.755 38.755 39.582 -0.827 RESID 23 (N): H 8.092 8.092 8.457 -0.365 RESID 24 (Y): N 120.889 120.889 122.086 -1.197 RESID 24 (Y): HA 5.255 5.255 5.201 0.054 RESID 24 (Y): C 175.667 175.667 174.414 1.253 RESID 24 (Y): CA 58.113 58.113 57.133 0.980 RESID 24 (Y): CB 43.826 43.826 43.607 0.219 RESID 24 (Y): H 9.914 9.914 8.801 1.113 RESID 25 (I): N 115.978 115.978 113.550 2.428 RESID 25 (I): HA 5.086 5.086 5.080 0.006 RESID 25 (I): C 175.200 175.200 174.314 0.886 RESID 25 (I): CA 60.545 60.545 59.528 1.017 RESID 25 (I): CB 41.122 41.122 42.002 -0.880 RESID 25 (I): H 9.216 9.216 9.290 -0.074 RESID 26 (I): N 123.957 123.957 122.412 1.545 RESID 26 (I): HA 4.976 4.976 5.218 -0.242 RESID 26 (I): C 174.810 174.810 174.832 -0.022 RESID 26 (I): CA 60.609 60.609 60.315 0.294 RESID 26 (I): CB 41.122 41.122 40.090 1.032 RESID 26 (I): H 9.559 9.559 9.065 0.494 RESID 27 (Y): N 121.371 121.371 123.924 -2.553 RESID 27 (Y): HA 6.190 6.190 5.588 0.602 RESID 27 (Y): C 173.963 173.963 173.132 0.831 RESID 27 (Y): CA 54.669 54.669 55.130 -0.461 RESID 27 (Y): CB 41.698 41.698 41.112 0.586 RESID 27 (Y): H 9.378 9.378 9.178 0.200 RESID 28 (N): N 121.991 121.991 119.314 2.677 RESID 28 (N): HA 3.768 3.768 4.655 -0.887 RESID 28 (N): C 174.352 174.352 176.052 -1.700 RESID 28 (N): CA 55.120 55.120 51.638 3.482 RESID 28 (N): CB 41.446 41.446 40.045 1.401 RESID 28 (N): H 8.466 8.466 8.594 -0.128 RESID 29 (R): N 121.103 121.103 127.367 -6.264 RESID 29 (R): HA 3.861 3.861 4.135 -0.274 RESID 29 (R): C 173.635 173.635 177.320 -3.685 RESID 29 (R): CA 59.293 59.293 58.374 0.919 RESID 29 (R): CB 30.399 30.399 30.025 0.374 RESID 29 (R): H 7.756 7.756 8.688 -0.932 RESID 30 (V): N 118.412 118.412 118.918 -0.506 RESID 30 (V): HA 3.944 3.944 3.772 0.172 RESID 30 (V): C 176.199 176.199 176.169 0.030 RESID 30 (V): CA 62.577 62.577 64.557 -1.980 RESID 30 (V): CB 30.222 30.222 32.083 -1.861 RESID 30 (V): H 8.976 8.976 7.600 1.376 RESID 31 (L): N 125.418 125.418 115.472 9.946 RESID 31 (L): HA 4.485 4.485 3.924 0.561 RESID 31 (L): C 179.123 179.123 176.357 2.766 RESID 31 (L): CA 54.025 54.025 55.918 -1.893 RESID 31 (L): CB 45.581 45.581 41.220 4.361 RESID 31 (L): H 8.856 8.856 7.905 0.951 RESID 32 (S): N 116.890 116.890 112.926 3.964 RESID 32 (S): HA 5.365 5.365 5.426 -0.061 RESID 32 (S): CA 57.269 57.269 55.438 1.831 RESID 32 (S): CB 62.213 62.213 64.943 -2.730 RESID 32 (S): H 9.307 9.307 8.023 1.284 RESID 33 (P): HA 3.880 3.880 4.300 -0.420 RESID 33 (P): C 175.137 175.137 177.431 -2.294 RESID 33 (P): CA 65.285 65.285 65.579 -0.294 RESID 33 (P): CB 32.031 32.031 31.544 0.487 RESID 34 (R): N 110.279 110.279 118.715 -8.436 RESID 34 (R): HA 4.492 4.492 4.212 0.280 RESID 34 (R): C 176.844 176.844 177.135 -0.291 RESID 34 (R): CA 54.436 54.436 56.179 -1.744 RESID 34 (R): CB 30.584 30.584 30.178 0.406 RESID 34 (R): H 7.257 7.257 8.040 -0.783 RESID 35 (G): N 110.288 110.288 105.983 4.305 RESID 35 (G): C 173.336 173.336 174.071 -0.735 RESID 35 (G): CA 47.030 47.030 45.063 1.967 RESID 35 (G): H 8.589 8.589 7.920 0.669 RESID 36 (E): N 116.838 116.838 118.735 -1.897 RESID 36 (E): HA 4.348 4.348 4.710 -0.362 RESID 36 (E): C 176.915 176.915 175.410 1.505 RESID 36 (E): CA 54.907 54.907 54.106 0.801 RESID 36 (E): CB 30.415 30.415 33.350 -2.935 RESID 36 (E): H 7.769 7.769 7.715 0.054 RESID 37 (K): N 123.775 123.775 120.417 3.358 RESID 37 (K): HA 4.423 4.423 4.150 0.273 RESID 37 (K): C 176.067 176.067 175.614 0.453 RESID 37 (K): CA 56.901 56.901 57.646 -0.745 RESID 37 (K): CB 33.674 33.674 32.813 0.861 RESID 37 (K): H 8.667 8.667 8.653 0.014 RESID 38 (L): N 126.658 126.658 125.524 1.134 RESID 38 (L): HA 4.227 4.227 4.917 -0.690 RESID 38 (L): C 174.332 174.332 175.216 -0.884 RESID 38 (L): CA 53.343 53.343 53.590 -0.247 RESID 38 (L): CB 41.651 41.651 42.864 -1.213 RESID 38 (L): H 10.455 10.455 8.865 1.590 RESID 39 (A): N 127.018 127.018 126.989 0.029 RESID 39 (A): HA 5.229 5.229 5.318 -0.089 RESID 39 (A): C 178.694 178.694 175.944 2.750 RESID 39 (A): CA 50.225 50.225 50.154 0.071 RESID 39 (A): CB 21.349 21.349 21.074 0.275 RESID 39 (A): H 8.773 8.773 8.511 0.262 RESID 40 (L): N 126.771 126.771 122.162 4.609 RESID 40 (L): HA 4.354 4.354 4.607 -0.253 RESID 40 (L): C 178.309 178.309 176.579 1.730 RESID 40 (L): CA 56.845 56.845 55.909 0.936 RESID 40 (L): CB 43.323 43.323 42.956 0.367 RESID 40 (L): H 9.665 9.665 8.650 1.015 RESID 41 (T): N 126.578 126.578 124.489 2.089 RESID 41 (T): HA 4.916 4.916 5.240 -0.324 RESID 41 (T): C 172.547 172.547 173.538 -0.991 RESID 41 (T): CA 63.253 63.253 61.585 1.668 RESID 41 (T): CB 71.832 71.832 70.602 1.230 RESID 41 (T): H 9.802 9.802 9.102 0.700 RESID 42 (Y): N 130.506 130.506 129.478 1.028 RESID 42 (Y): HA 5.102 5.102 4.603 0.499 RESID 42 (Y): CA 53.986 53.986 57.584 -3.598 RESID 42 (Y): CB 39.155 39.155 39.649 -0.494 RESID 42 (Y): H 9.428 9.428 8.537 0.891 RESID 43 (P): HA 4.490 4.490 4.411 0.079 RESID 43 (P): CA 63.573 63.573 63.024 0.549 RESID 43 (P): CB 32.644 32.644 32.574 0.070 RESID 44 (G): N 113.736 113.736 106.501 7.235 RESID 44 (G): C 171.790 171.790 173.375 -1.585 RESID 44 (G): CA 45.716 45.716 45.133 0.583 RESID 44 (G): H 8.337 8.337 7.721 0.616 RESID 45 (R): N 113.899 113.899 116.355 -2.456 RESID 45 (R): HA 4.576 4.576 4.523 0.053 RESID 45 (R): C 175.151 175.151 173.470 1.681 RESID 45 (R): CA 54.165 54.165 54.085 0.080 RESID 45 (R): CB 33.219 33.219 31.616 1.603 RESID 45 (R): H 6.463 6.463 7.382 -0.919 RESID 46 (Q): N 119.000 119.000 117.918 1.082 RESID 46 (Q): HA 4.449 4.449 4.503 -0.054 RESID 46 (Q): C 177.282 177.282 176.303 0.979 RESID 46 (Q): CA 56.613 56.613 55.253 1.360 RESID 46 (Q): CB 30.496 30.496 29.695 0.801 RESID 46 (Q): H 8.683 8.683 8.522 0.161 RESID 47 (R): N 113.526 113.526 120.894 -7.368 RESID 47 (R): HA 3.530 3.530 3.997 -0.467 RESID 47 (R): C 174.130 174.130 174.883 -0.753 RESID 47 (R): CA 58.816 58.816 57.255 1.561 RESID 47 (R): CB 29.070 29.070 28.431 0.638 RESID 47 (R): H 9.677 9.677 8.533 1.145 RESID 48 (T): N 114.672 114.672 114.668 0.004 RESID 48 (T): HA 4.938 4.938 4.678 0.260 RESID 48 (T): CA 59.987 59.987 60.220 -0.233 RESID 48 (T): CB 71.947 71.947 71.001 0.946 RESID 48 (T): H 8.104 8.104 7.585 0.519 RESID 49 (P): HA 4.368 4.368 4.563 -0.195 RESID 49 (P): C 175.651 175.651 176.272 -0.621 RESID 49 (P): CA 64.181 64.181 63.374 0.807 RESID 49 (P): CB 32.697 32.697 32.270 0.427 RESID 50 (V): N 122.562 122.562 121.109 1.453 RESID 50 (V): HA 3.947 3.947 4.227 -0.280 RESID 50 (V): C 174.493 174.493 175.591 -1.098 RESID 50 (V): CA 63.811 63.811 61.165 2.646 RESID 50 (V): CB 32.168 32.168 34.758 -2.590 RESID 50 (V): H 8.123 8.123 8.404 -0.281 RESID 51 (T): N 113.549 113.549 119.631 -6.082 RESID 51 (T): HA 5.372 5.372 4.719 0.653 RESID 51 (T): C 174.841 174.841 173.024 1.817 RESID 51 (T): CA 59.196 59.196 60.866 -1.670 RESID 51 (T): CB 72.703 72.703 71.700 1.003 RESID 51 (T): H 7.057 7.057 8.147 -1.090 RESID 52 (V): N 107.374 107.374 117.357 -9.983 RESID 52 (V): HA 5.514 5.514 5.319 0.195 RESID 52 (V): C 175.697 175.697 174.206 1.491 RESID 52 (V): CA 58.472 58.472 59.994 -1.522 RESID 52 (V): CB 34.774 34.774 34.889 -0.115 RESID 52 (V): H 8.062 8.062 8.574 -0.512 RESID 53 (S): N 114.662 114.662 119.675 -5.013 RESID 53 (S): HA 4.690 4.690 5.029 -0.339 RESID 53 (S): CA 56.828 56.828 56.197 0.631 RESID 53 (S): CB 64.789 64.789 65.673 -0.884 RESID 53 (S): H 8.681 8.681 8.931 -0.250 RESID 54 (P): HA 4.776 4.776 4.839 -0.063 RESID 54 (P): C 177.724 177.724 176.194 1.530 RESID 54 (P): CA 63.425 63.425 63.184 0.241 RESID 54 (P): CB 32.097 32.097 32.398 -0.300 RESID 55 (L): N 128.655 128.655 120.664 7.991 RESID 55 (L): HA 4.527 4.527 4.651 -0.124 RESID 55 (L): C 178.696 178.696 175.958 2.738 RESID 55 (L): CA 56.246 56.246 54.166 2.080 RESID 55 (L): CB 43.606 43.606 45.018 -1.412 RESID 55 (L): H 8.675 8.675 8.114 0.561 RESID 56 (D): N 126.651 126.651 123.675 2.976 RESID 56 (D): HA 4.709 4.709 4.645 0.064 RESID 56 (D): C 177.729 177.729 176.347 1.382 RESID 56 (D): CA 53.623 53.623 54.762 -1.139 RESID 56 (D): CB 41.632 41.632 41.886 -0.254 RESID 56 (D): H 9.683 9.683 8.723 0.960 RESID 57 (G): N 109.299 109.299 108.126 1.173 RESID 57 (G): C 174.558 174.558 174.446 0.112 RESID 57 (G): CA 45.955 45.955 44.730 1.224 RESID 57 (G): H 8.157 8.157 8.133 0.024 RESID 58 (S): N 116.740 116.740 117.295 -0.555 RESID 58 (S): HA 4.288 4.288 4.645 -0.357 RESID 58 (S): C 177.252 177.252 176.156 1.096 RESID 58 (S): CA 58.737 58.737 56.926 1.811 RESID 58 (S): CB 64.576 64.576 63.894 0.682 RESID 58 (S): H 8.328 8.328 7.897 0.431 RESID 59 (S): N 119.768 119.768 122.750 -2.982 RESID 59 (S): HA 4.046 4.046 4.215 -0.169 RESID 59 (S): C 176.671 176.671 176.137 0.534 RESID 59 (S): CA 61.691 61.691 59.800 1.891 RESID 59 (S): CB 63.154 63.154 62.925 0.230 RESID 59 (S): H 9.020 9.020 8.909 0.111 RESID 60 (E): N 119.133 119.133 121.954 -2.821 RESID 60 (E): HA 4.186 4.186 4.026 0.160 RESID 60 (E): C 177.435 177.435 177.242 0.193 RESID 60 (E): CA 60.033 60.033 58.472 1.561 RESID 60 (E): CB 28.226 28.226 29.495 -1.269 RESID 60 (E): H 8.832 8.832 7.599 1.233 RESID 61 (Q): N 118.818 118.818 115.680 3.138 RESID 61 (Q): HA 5.177 5.177 5.017 0.160 RESID 61 (Q): C 173.254 173.254 175.220 -1.966 RESID 61 (Q): CA 54.373 54.373 54.838 -0.465 RESID 61 (Q): CB 27.922 27.922 29.678 -1.756 RESID 61 (Q): H 7.648 7.648 7.493 0.155 RESID 62 (A): N 122.562 122.562 121.946 0.616 RESID 62 (A): HA 5.064 5.064 4.523 0.541 RESID 62 (A): C 176.637 176.637 175.381 1.256 RESID 62 (A): CA 51.179 51.179 51.134 0.045 RESID 62 (A): CB 20.595 20.595 21.138 -0.543 RESID 62 (A): H 7.315 7.315 7.038 0.277 RESID 63 (W): N 124.787 124.787 120.010 4.777 RESID 63 (W): HA 4.964 4.964 5.262 -0.298 RESID 63 (W): C 174.351 174.351 175.249 -0.898 RESID 63 (W): CA 55.902 55.902 56.212 -0.310 RESID 63 (W): CB 32.117 32.117 33.792 -1.675 RESID 63 (W): H 9.544 9.544 8.948 0.596 RESID 64 (I): N 122.482 122.482 119.233 3.249 RESID 64 (I): HA 4.694 4.694 4.963 -0.269 RESID 64 (I): C 177.078 177.078 174.277 2.801 RESID 64 (I): CA 61.031 61.031 60.585 0.446 RESID 64 (I): CB 40.369 40.369 41.300 -0.931 RESID 64 (I): H 10.235 10.235 9.389 0.846 RESID 65 (L): N 132.183 132.183 128.790 3.393 RESID 65 (L): HA 5.465 5.465 5.496 -0.031 RESID 65 (L): C 177.048 177.048 174.467 2.581 RESID 65 (L): CA 54.349 54.349 53.845 0.504 RESID 65 (L): CB 42.344 42.344 46.118 -3.774 RESID 65 (L): H 9.432 9.432 9.224 0.208 RESID 66 (R): N 120.807 120.807 125.185 -4.378 RESID 66 (R): HA 4.888 4.888 5.039 -0.151 RESID 66 (R): C 175.275 175.275 174.723 0.552 RESID 66 (R): CA 55.055 55.055 54.634 0.421 RESID 66 (R): CB 32.991 32.991 34.584 -1.593 RESID 66 (R): H 8.491 8.491 8.405 0.086 RESID 67 (S): N 119.709 119.709 117.982 1.727 RESID 67 (S): HA 3.186 3.186 3.307 -0.121 RESID 67 (S): C 174.508 174.508 173.603 0.905 RESID 67 (S): CA 58.521 58.521 58.935 -0.414 RESID 67 (S): CB 62.590 62.590 63.178 -0.588 RESID 67 (S): H 8.557 8.557 8.693 -0.136 RESID 68 (Y): N 131.011 131.011 127.618 3.393 RESID 68 (Y): HA 4.448 4.448 4.650 -0.202 RESID 68 (Y): C 174.687 174.687 174.794 -0.107 RESID 68 (Y): CA 59.765 59.765 58.750 1.015 RESID 68 (Y): CB 38.988 38.988 40.974 -1.986 RESID 68 (Y): H 8.531 8.531 8.640 -0.109 RESID 69 (D): N 117.066 117.066 120.046 -2.980 RESID 69 (D): HA 4.625 4.625 4.816 -0.191 RESID 69 (D): C 176.455 176.455 176.520 -0.065 RESID 69 (D): CA 53.091 53.091 53.873 -0.782 RESID 69 (D): CB 42.147 42.147 42.838 -0.691 RESID 69 (D): H 7.122 7.122 7.745 -0.623 RESID 70 (S): N 122.869 122.869 119.625 3.244 RESID 70 (S): HA 4.270 4.270 4.123 0.147 RESID 70 (S): C 177.010 177.010 176.196 0.814 RESID 70 (S): CA 60.837 60.837 61.873 -1.036 RESID 70 (S): CB 62.722 62.722 63.102 -0.381 RESID 70 (S): H 8.757 8.757 8.822 -0.065 RESID 71 (N): N 119.873 119.873 119.362 0.511 RESID 71 (N): HA 4.571 4.571 4.601 -0.030 RESID 71 (N): C 176.226 176.226 176.044 0.182 RESID 71 (N): CA 55.714 55.714 55.367 0.347 RESID 71 (N): CB 38.641 38.641 38.386 0.255 RESID 71 (N): H 8.342 8.342 8.610 -0.268 RESID 72 (S): N 112.202 112.202 113.027 -0.825 RESID 72 (S): HA 4.567 4.567 4.722 -0.155 RESID 72 (S): C 173.789 173.789 173.699 0.090 RESID 72 (S): CA 57.816 57.816 58.131 -0.315 RESID 72 (S): CB 63.935 63.935 64.709 -0.774 RESID 72 (S): H 7.560 7.560 7.779 -0.219 RESID 73 (N): N 117.437 117.437 118.750 -1.313 RESID 73 (N): HA 4.534 4.534 4.421 0.113 RESID 73 (N): C 173.647 173.647 174.025 -0.378 RESID 73 (N): CA 54.523 54.523 54.501 0.022 RESID 73 (N): CB 37.213 37.213 36.534 0.679 RESID 73 (N): H 7.940 7.940 7.995 -0.055 RESID 74 (T): N 104.227 104.227 108.473 -4.246 RESID 74 (T): HA 5.477 5.477 5.208 0.269 RESID 74 (T): C 176.824 176.824 173.856 2.968 RESID 74 (T): CA 59.768 59.768 61.190 -1.422 RESID 74 (T): CB 71.985 71.985 70.435 1.550 RESID 74 (T): H 7.737 7.737 7.857 -0.120 RESID 75 (W): N 124.636 124.636 123.477 1.159 RESID 75 (W): HA 5.207 5.207 5.407 -0.200 RESID 75 (W): C 175.876 175.876 176.181 -0.305 RESID 75 (W): CA 57.606 57.606 56.294 1.312 RESID 75 (W): CB 33.516 33.516 33.390 0.126 RESID 75 (W): H 9.442 9.442 9.336 0.106 RESID 76 (T): N 110.544 110.544 114.514 -3.970 RESID 76 (T): HA 5.129 5.129 4.977 0.152 RESID 76 (T): C 174.506 174.506 174.557 -0.051 RESID 76 (T): CA 60.561 60.561 61.464 -0.903 RESID 76 (T): CB 71.688 71.688 69.979 1.709 RESID 76 (T): H 9.415 9.415 9.358 0.057 RESID 77 (I): N 121.567 121.567 124.169 -2.602 RESID 77 (I): HA 5.139 5.139 5.205 -0.066 RESID 77 (I): C 176.148 176.148 175.201 0.947 RESID 77 (I): CA 61.708 61.708 59.761 1.948 RESID 77 (I): CB 40.987 40.987 39.554 1.433 RESID 77 (I): H 9.255 9.255 8.384 0.871 RESID 78 (S): N 122.269 122.269 121.692 0.577 RESID 78 (S): HA 5.601 5.601 5.228 0.373 RESID 78 (S): CA 55.835 55.835 55.810 0.024 RESID 78 (S): CB 65.858 65.858 66.217 -0.359 RESID 78 (S): H 9.226 9.226 8.652 0.574 RESID 79 (P): HA 3.864 3.864 4.387 -0.523 RESID 79 (P): C 178.175 178.175 177.253 0.922 RESID 79 (P): CA 62.884 62.884 62.146 0.738 RESID 79 (P): CB 30.272 30.272 32.003 -1.731 RESID 80 (V): N 121.906 121.906 116.716 5.190 RESID 80 (V): HA 3.581 3.581 3.786 -0.205 RESID 80 (V): C 177.751 177.751 176.991 0.760 RESID 80 (V): CA 66.067 66.067 64.892 1.175 RESID 80 (V): CB 31.485 31.485 31.196 0.289 RESID 80 (V): H 7.328 7.328 7.681 -0.353 RESID 81 (G): N 104.643 104.643 107.322 -2.679 RESID 81 (G): C 174.979 174.979 174.736 0.243 RESID 81 (G): CA 45.088 45.088 45.401 -0.312 RESID 81 (G): H 8.949 8.949 8.395 0.554 RESID 82 (S): N 111.865 111.865 116.178 -4.313 RESID 82 (S): HA 4.646 4.646 4.802 -0.156 RESID 82 (S): CA 55.441 55.441 55.095 0.346 RESID 82 (S): CB 62.277 62.277 63.768 -1.491 RESID 82 (S): H 6.968 6.968 7.273 -0.305 RESID 83 (P): HA 4.347 4.347 4.449 -0.102 RESID 83 (P): C 176.660 176.660 176.663 -0.003 RESID 83 (P): CA 65.203 65.203 64.613 0.590 RESID 83 (P): CB 32.819 32.819 31.864 0.955 RESID 84 (N): N 116.542 116.542 114.441 2.101 RESID 84 (N): HA 5.001 5.001 4.561 0.440 RESID 84 (N): C 175.825 175.825 174.762 1.063 RESID 84 (N): CA 52.891 52.891 53.611 -0.720 RESID 84 (N): CB 38.744 38.744 37.989 0.755 RESID 84 (N): H 8.502 8.502 8.396 0.106 RESID 85 (S): N 114.633 114.633 113.016 1.617 RESID 85 (S): HA 4.624 4.624 5.018 -0.394 RESID 85 (S): C 172.963 172.963 172.576 0.387 RESID 85 (S): CA 59.210 59.210 57.284 1.926 RESID 85 (S): CB 64.697 64.697 66.098 -1.401 RESID 85 (S): H 7.980 7.980 7.700 0.280 RESID 86 (Q): N 119.016 119.016 116.901 2.115 RESID 86 (Q): HA 5.446 5.446 5.283 0.163 RESID 86 (Q): CA 54.452 54.452 54.427 0.025 RESID 86 (Q): CB 34.398 34.398 34.319 0.079 RESID 86 (Q): H 9.399 9.399 9.021 0.378 RESID 87 (I): N 119.691 119.691 119.376 0.315 RESID 87 (I): HA 4.575 4.575 5.156 -0.581 RESID 87 (I): C 176.505 176.505 176.134 0.371 RESID 87 (I): CA 63.494 63.494 59.005 4.489 RESID 87 (I): CB 38.197 38.197 38.701 -0.504 RESID 87 (I): H 8.970 8.970 8.338 0.632 RESID 88 (G): N 118.378 118.378 114.177 4.201 RESID 88 (G): C 171.397 171.397 172.048 -0.651 RESID 88 (G): CA 43.604 43.604 44.612 -1.008 RESID 88 (G): H 9.752 9.752 9.094 0.658 RESID 89 (W): N 122.749 122.749 122.149 0.600 RESID 89 (W): HA 4.598 4.598 5.310 -0.712 RESID 89 (W): C 175.924 175.924 174.767 1.157 RESID 89 (W): CA 56.283 56.283 56.236 0.047 RESID 89 (W): CB 30.086 30.086 32.763 -2.677 RESID 89 (W): H 8.215 8.215 8.408 -0.193 RESID 90 (G): N 116.305 116.305 110.551 5.754 RESID 90 (G): C 173.725 173.725 172.913 0.812 RESID 90 (G): CA 45.055 45.055 44.694 0.361 RESID 90 (G): H 8.922 8.922 8.142 0.780 RESID 91 (A): N 123.795 123.795 122.192 1.603 RESID 91 (A): HA 4.243 4.243 4.163 0.080 RESID 91 (A): C 178.510 178.510 178.924 -0.414 RESID 91 (A): CA 53.490 53.490 53.467 0.023 RESID 91 (A): CB 18.409 18.409 18.764 -0.355 RESID 91 (A): H 8.367 8.367 8.156 0.211 RESID 92 (G): N 108.871 108.871 112.763 -3.892 RESID 92 (G): C 174.528 174.528 174.871 -0.343 RESID 92 (G): CA 45.258 45.258 44.744 0.514 RESID 92 (G): H 8.776 8.776 8.619 0.157 RESID 93 (N): N 114.921 114.921 116.810 -1.889 RESID 93 (N): HA 4.449 4.449 4.724 -0.275 RESID 93 (N): C 172.774 172.774 173.821 -1.047 RESID 93 (N): CA 54.973 54.973 54.174 0.799 RESID 93 (N): CB 36.329 36.329 37.151 -0.822 RESID 93 (N): H 8.647 8.647 8.360 0.287 RESID 94 (V): N 112.437 112.437 118.956 -6.519 RESID 94 (V): HA 5.065 5.065 4.587 0.478 RESID 94 (V): CA 56.915 56.915 57.889 -0.974 RESID 94 (V): CB 34.155 34.155 36.204 -2.049 RESID 94 (V): H 6.989 6.989 7.506 -0.517 RESID 95 (P): HA 4.928 4.928 4.922 0.006 RESID 95 (P): C 176.041 176.041 175.582 0.459 RESID 95 (P): CA 61.201 61.201 62.525 -1.324 RESID 95 (P): CB 30.725 30.725 31.537 -0.812 RESID 96 (V): N 113.564 113.564 117.146 -3.582 RESID 96 (V): HA 4.735 4.735 4.944 -0.209 RESID 96 (V): C 173.656 173.656 175.111 -1.455 RESID 96 (V): CA 58.853 58.853 58.993 -0.140 RESID 96 (V): CB 37.153 37.153 35.336 1.817 RESID 96 (V): H 8.199 8.199 8.920 -0.721 RESID 97 (V): N 122.328 122.328 123.941 -1.613 RESID 97 (V): HA 4.631 4.631 4.755 -0.124 RESID 97 (V): C 174.776 174.776 175.762 -0.986 RESID 97 (V): CA 63.657 63.657 63.382 0.275 RESID 97 (V): CB 31.128 31.128 31.863 -0.735 RESID 97 (V): H 8.957 8.957 8.289 0.668 RESID 98 (L): N 130.258 130.258 125.732 4.526 RESID 98 (L): HA 5.050 5.050 4.969 0.081 RESID 98 (L): CA 52.823 52.823 51.677 1.146 RESID 98 (L): CB 46.118 46.118 45.336 0.782 RESID 98 (L): H 9.245 9.245 9.102 0.143 RESID 99 (P): HA 4.779 4.779 4.779 -0.000 RESID 99 (P): CA 61.489 61.489 60.853 0.635 RESID 99 (P): CB 30.454 30.454 30.796 -0.341 RESID 100 (P): HA 3.985 3.985 4.502 -0.517 RESID 100 (P): C 177.309 177.309 175.771 1.538 RESID 100 (P): CA 63.824 63.824 63.850 -0.026 RESID 100 (P): CB 32.105 32.105 31.724 0.381 RESID 101 (N): N 119.284 119.284 124.143 -4.859 RESID 101 (N): HA 4.542 4.542 4.648 -0.106 RESID 101 (N): C 171.920 171.920 173.758 -1.838 RESID 101 (N): CA 53.200 53.200 53.364 -0.163 RESID 101 (N): CB 37.625 37.625 39.644 -2.019 RESID 101 (N): H 7.273 7.273 9.333 -2.060 RESID 102 (N): N 115.674 115.674 117.895 -2.221 RESID 102 (N): HA 3.918 3.918 4.793 -0.875 RESID 102 (N): C 173.264 173.264 173.863 -0.599 RESID 102 (N): CA 54.039 54.039 52.740 1.299 RESID 102 (N): CB 36.982 36.982 39.969 -2.987 RESID 102 (N): H 8.197 8.197 7.757 0.440 RESID 103 (Y): N 118.775 118.775 120.402 -1.627 RESID 103 (Y): HA 4.485 4.485 4.290 0.195 RESID 103 (Y): C 175.248 175.248 174.987 0.261 RESID 103 (Y): CA 57.490 57.490 59.346 -1.856 RESID 103 (Y): CB 37.532 37.532 38.255 -0.723 RESID 103 (Y): H 7.745 7.745 7.387 0.358 RESID 104 (V): N 116.205 116.205 116.469 -0.264 RESID 104 (V): HA 4.977 4.977 4.936 0.041 RESID 104 (V): C 174.361 174.361 173.602 0.759 RESID 104 (V): CA 58.251 58.251 59.771 -1.520 RESID 104 (V): CB 35.543 35.543 35.330 0.213 RESID 104 (V): H 7.498 7.498 8.001 -0.503 RESID 105 (W): N 119.557 119.557 119.091 0.466 RESID 105 (W): HA 4.875 4.875 5.034 -0.159 RESID 105 (W): C 175.526 175.526 175.914 -0.388 RESID 105 (W): CA 54.884 54.884 55.506 -0.622 RESID 105 (W): CB 32.539 32.539 32.820 -0.281 RESID 105 (W): H 8.926 8.926 9.072 -0.146 RESID 106 (T): N 120.480 120.480 119.015 1.465 RESID 106 (T): HA 4.966 4.966 4.966 0.000 RESID 106 (T): C 174.177 174.177 174.444 -0.267 RESID 106 (T): CA 62.091 62.091 64.038 -1.947 RESID 106 (T): CB 69.649 69.649 69.346 0.303 RESID 106 (T): H 9.525 9.525 9.236 0.289 RESID 107 (L): N 127.146 127.146 129.212 -2.066 RESID 107 (L): HA 4.827 4.827 4.988 -0.161 RESID 107 (L): CA 53.709 53.709 53.328 0.381 RESID 107 (L): CB 41.523 41.523 40.400 1.123 RESID 107 (L): H 7.591 7.591 8.742 -1.151 RESID 108 (T): N 119.928 119.928 119.572 0.356 RESID 108 (T): HA 4.411 4.411 4.418 -0.007 RESID 108 (T): C 173.319 173.319 173.503 -0.184 RESID 108 (T): CA 62.243 62.243 62.633 -0.390 RESID 108 (T): CB 70.138 70.138 69.760 0.378 RESID 108 (T): H 8.141 8.141 7.935 0.206 RESID 109 (L): N 130.557 130.557 129.857 0.700 RESID 109 (L): HA 3.545 3.545 4.007 -0.462 RESID 109 (L): C 175.217 175.217 176.339 -1.122 RESID 109 (L): CA 55.286 55.286 55.195 0.091 RESID 109 (L): CB 40.606 40.606 43.199 -2.593 RESID 109 (L): H 8.924 8.924 8.709 0.215 RESID 110 (T): N 120.160 120.160 115.508 4.652 RESID 110 (T): HA 4.911 4.911 4.743 0.168 RESID 110 (T): CA 60.141 60.141 60.416 -0.275 RESID 110 (T): CB 72.785 72.785 70.797 1.988 RESID 110 (T): H 7.677 7.677 8.579 -0.902 RESID 111 (S): HA 4.204 4.204 4.290 -0.086 RESID 111 (S): C 174.755 174.755 175.027 -0.272 RESID 111 (S): CA 60.710 60.710 59.569 1.141 RESID 111 (S): CB 62.660 62.660 62.933 -0.273 RESID 112 (G): N 107.313 107.313 107.114 0.199 RESID 112 (G): C 173.023 173.023 173.107 -0.084 RESID 112 (G): CA 44.150 44.150 44.759 -0.609 RESID 112 (G): H 8.249 8.249 7.441 0.808 RESID 113 (G): N 105.618 105.618 108.078 -2.460 RESID 113 (G): C 175.844 175.844 171.895 3.949 RESID 113 (G): CA 42.759 42.759 45.854 -3.095 RESID 113 (G): H 7.444 7.444 7.408 0.036 RESID 114 (Y): N 121.548 121.548 118.280 3.268 RESID 114 (Y): HA 4.852 4.852 5.426 -0.574 RESID 114 (Y): C 175.605 175.605 174.067 1.538 RESID 114 (Y): CA 61.263 61.263 56.847 4.416 RESID 114 (Y): CB 38.933 38.933 43.546 -4.613 RESID 114 (Y): H 9.677 9.677 8.977 0.700 RESID 115 (N): N 123.274 123.274 117.236 6.038 RESID 115 (N): HA 5.098 5.098 5.240 -0.142 RESID 115 (N): C 174.355 174.355 173.395 0.960 RESID 115 (N): CA 51.046 51.046 52.206 -1.160 RESID 115 (N): CB 40.349 40.349 42.874 -2.525 RESID 115 (N): H 9.350 9.350 9.056 0.294 RESID 116 (I): N 130.611 130.611 123.005 7.606 RESID 116 (I): HA 4.239 4.239 4.698 -0.459 RESID 116 (I): C 173.998 173.998 173.993 0.005 RESID 116 (I): CA 62.199 62.199 59.862 2.337 RESID 116 (I): CB 37.100 37.100 38.693 -1.593 RESID 116 (I): H 9.473 9.473 8.271 1.202 RESID 117 (Q): N 121.633 121.633 124.725 -3.092 RESID 117 (Q): HA 5.935 5.935 4.979 0.956 RESID 117 (Q): C 177.902 177.902 175.257 2.645 RESID 117 (Q): CA 53.320 53.320 54.070 -0.750 RESID 117 (Q): CB 37.457 37.457 33.331 4.126 RESID 117 (Q): H 8.781 8.781 7.929 0.852 RESID 118 (D): N 116.836 116.836 121.907 -5.071 RESID 118 (D): HA 4.783 4.783 3.936 0.847 RESID 118 (D): C 178.084 178.084 177.004 1.080 RESID 118 (D): CA 54.770 54.770 56.841 -2.071 RESID 118 (D): CB 40.368 40.368 41.231 -0.863 RESID 118 (D): H 9.330 9.330 9.210 0.120 RESID 119 (G): N 111.037 111.037 105.834 5.203 RESID 119 (G): C 174.196 174.196 175.728 -1.532 RESID 119 (G): CA 46.976 46.976 45.160 1.816 RESID 119 (G): H 8.986 8.986 8.387 0.599 RESID 120 (K): N 114.809 114.809 122.503 -7.694 RESID 120 (K): HA 4.349 4.349 4.354 -0.005 RESID 120 (K): C 175.174 175.174 176.420 -1.246 RESID 120 (K): CA 55.933 55.933 55.381 0.552 RESID 120 (K): CB 32.476 32.476 32.345 0.131 RESID 120 (K): H 7.045 7.045 7.973 -0.928 RESID 121 (R): N 116.291 116.291 114.453 1.838 RESID 121 (R): HA 3.586 3.586 4.078 -0.492 RESID 121 (R): C 175.097 175.097 176.933 -1.836 RESID 121 (R): CA 58.069 58.069 56.759 1.310 RESID 121 (R): CB 26.623 26.623 27.704 -1.081 RESID 121 (R): H 7.683 7.683 8.537 -0.854 RESID 122 (T): N 113.730 113.730 109.585 4.145 RESID 122 (T): HA 4.540 4.540 4.189 0.351 RESID 122 (T): C 175.302 175.302 174.813 0.489 RESID 122 (T): CA 62.871 62.871 63.849 -0.979 RESID 122 (T): CB 71.552 71.552 69.576 1.976 RESID 122 (T): H 11.059 11.059 8.357 2.702 RESID 123 (V): N 118.350 118.350 112.956 5.394 RESID 123 (V): HA 4.810 4.810 4.835 -0.025 RESID 123 (V): C 174.730 174.730 173.541 1.189 RESID 123 (V): CA 60.311 60.311 59.745 0.566 RESID 123 (V): CB 37.082 37.082 35.054 2.028 RESID 123 (V): H 8.181 8.181 7.303 0.878 RESID 124 (S): N 113.053 113.053 114.050 -0.997 RESID 124 (S): HA 5.820 5.820 5.162 0.658 RESID 124 (S): C 175.521 175.521 173.509 2.012 RESID 124 (S): CA 58.087 58.087 56.414 1.673 RESID 124 (S): CB 67.405 67.405 65.662 1.743 RESID 124 (S): H 9.138 9.138 8.645 0.493 RESID 125 (W): N 124.900 124.900 123.638 1.262 RESID 125 (W): HA 5.610 5.610 5.042 0.568 RESID 125 (W): C 178.114 178.114 177.361 0.753 RESID 125 (W): CA 55.474 55.474 56.136 -0.662 RESID 125 (W): CB 30.023 30.023 28.965 1.058 RESID 125 (W): H 8.843 8.843 8.342 0.501 RESID 126 (S): N 119.243 119.243 114.548 4.695 RESID 126 (S): HA 5.443 5.443 5.316 0.127 RESID 126 (S): C 171.668 171.668 172.832 -1.164 RESID 126 (S): CA 58.696 58.696 56.946 1.750 RESID 126 (S): CB 66.176 66.176 66.481 -0.305 RESID 126 (S): H 9.835 9.835 9.283 0.552 RESID 127 (L): N 113.708 113.708 118.609 -4.901 RESID 127 (L): HA 5.155 5.155 4.722 0.433 RESID 127 (L): C 176.563 176.563 177.093 -0.530 RESID 127 (L): CA 52.645 52.645 53.282 -0.637 RESID 127 (L): CB 43.696 43.696 45.354 -1.658 RESID 127 (L): H 6.559 6.559 7.989 -1.430 RESID 128 (N): N 121.739 121.739 121.137 0.602 RESID 128 (N): HA 4.689 4.689 4.755 -0.066 RESID 128 (N): C 175.452 175.452 175.567 -0.115 RESID 128 (N): CA 56.007 56.007 55.650 0.357 RESID 128 (N): CB 39.291 39.291 39.428 -0.137 RESID 128 (N): H 8.662 8.662 9.026 -0.364 RESID 129 (N): N 119.586 119.586 115.337 4.249 RESID 129 (N): HA 4.997 4.997 5.016 -0.019 RESID 129 (N): C 175.900 175.900 174.761 1.139 RESID 129 (N): CA 54.233 54.233 53.143 1.090 RESID 129 (N): CB 41.256 41.256 40.906 0.350 RESID 129 (N): H 10.962 10.962 8.710 2.252 RESID 130 (A): N 128.292 128.292 122.177 6.115 RESID 130 (A): HA 3.570 3.570 4.044 -0.474 RESID 130 (A): C 172.620 172.620 175.882 -3.262 RESID 130 (A): CA 52.639 52.639 53.274 -0.635 RESID 130 (A): CB 16.100 16.100 17.280 -1.180 RESID 130 (A): H 10.629 10.629 8.454 2.175 RESID 131 (T): N 105.584 105.584 109.612 -4.028 RESID 131 (T): HA 4.462 4.462 4.410 0.052 RESID 131 (T): C 173.552 173.552 174.158 -0.606 RESID 131 (T): CA 58.338 58.338 59.992 -1.654 RESID 131 (T): CB 71.569 71.569 70.082 1.487 RESID 131 (T): H 7.092 7.092 7.773 -0.681 RESID 132 (A): N 121.773 121.773 123.662 -1.889 RESID 132 (A): HA 3.749 3.749 4.107 -0.358 RESID 132 (A): C 178.819 178.819 178.387 0.432 RESID 132 (A): CA 54.284 54.284 52.934 1.350 RESID 132 (A): CB 18.227 18.227 18.453 -0.226 RESID 132 (A): H 8.952 8.952 8.411 0.541 RESID 133 (G): N 113.965 113.965 110.495 3.470 RESID 133 (G): C 173.453 173.453 174.590 -1.137 RESID 133 (G): CA 45.166 45.166 45.062 0.103 RESID 133 (G): H 9.016 9.016 8.374 0.642 RESID 134 (E): N 123.460 123.460 120.701 2.759 RESID 134 (E): HA 3.958 3.958 4.258 -0.300 RESID 134 (E): C 176.120 176.120 175.411 0.709 RESID 134 (E): CA 57.399 57.399 56.039 1.360 RESID 134 (E): CB 31.385 31.385 30.797 0.589 RESID 134 (E): H 7.598 7.598 7.455 0.143 RESID 135 (E): N 122.633 122.633 124.408 -1.775 RESID 135 (E): HA 4.311 4.311 4.261 0.050 RESID 135 (E): C 176.014 176.014 176.221 -0.207 RESID 135 (E): CA 56.182 56.182 55.943 0.239 RESID 135 (E): CB 29.453 29.453 30.206 -0.753 RESID 135 (E): H 8.258 8.258 8.672 -0.414 RESID 136 (V): N 123.635 123.635 126.060 -2.425 RESID 136 (V): HA 3.692 3.692 3.792 -0.100 RESID 136 (V): C 173.932 173.932 174.590 -0.658 RESID 136 (V): CA 63.832 63.832 63.189 0.643 RESID 136 (V): CB 31.864 31.864 32.651 -0.787 RESID 136 (V): H 7.267 7.267 8.420 -1.153 RESID 137 (S): N 118.950 118.950 120.852 -1.902 RESID 137 (S): HA 4.887 4.887 5.216 -0.329 RESID 137 (S): C 173.780 173.780 173.178 0.602 RESID 137 (S): CA 57.895 57.895 55.852 2.043 RESID 137 (S): CB 65.027 65.027 65.668 -0.641 RESID 137 (S): H 8.454 8.454 8.628 -0.174 RESID 138 (I): N 123.511 123.511 120.400 3.111 RESID 138 (I): HA 4.248 4.248 5.040 -0.792 RESID 138 (I): C 176.142 176.142 175.412 0.730 RESID 138 (I): CA 60.850 60.850 59.517 1.333 RESID 138 (I): CB 38.595 38.595 41.716 -3.121 RESID 138 (I): H 7.915 7.915 8.000 -0.085 RESID 139 (G): N 115.638 115.638 111.207 4.431 RESID 139 (G): C 171.947 171.947 172.236 -0.289 RESID 139 (G): CA 47.086 47.086 45.189 1.897 RESID 139 (G): H 8.490 8.490 8.164 0.326 RESID 140 (A): N 128.563 128.563 121.713 6.850 RESID 140 (A): HA 4.396 4.396 4.306 0.090 RESID 140 (A): C 177.956 177.956 177.181 0.775 RESID 140 (A): CA 52.646 52.646 52.301 0.345 RESID 140 (A): CB 19.204 19.204 19.463 -0.259 RESID 140 (A): H 8.531 8.531 8.115 0.416 RESID 141 (D): N 120.886 120.886 119.858 1.028 RESID 141 (D): HA 4.598 4.598 4.430 0.168 RESID 141 (D): C 175.411 175.411 175.490 -0.079 RESID 141 (D): CA 53.916 53.916 55.102 -1.185 RESID 141 (D): CB 40.692 40.692 41.289 -0.598 RESID 141 (D): H 8.507 8.507 8.368 0.139 RESID 142 (A): N 125.604 125.604 125.825 -0.221 RESID 142 (A): HA 4.517 4.517 4.601 -0.084 RESID 142 (A): C 177.671 177.671 177.323 0.348 RESID 142 (A): CA 51.993 51.993 51.435 0.558 RESID 142 (A): CB 21.535 21.535 21.080 0.455 RESID 142 (A): H 7.894 7.894 8.291 -0.397 RESID 143 (T): N 118.085 118.085 114.101 3.984 RESID 143 (T): HA 3.744 3.744 4.377 -0.633 RESID 143 (T): C 175.464 175.464 174.974 0.490 RESID 143 (T): CA 64.548 64.548 63.900 0.648 RESID 143 (T): CB 69.305 69.305 68.728 0.577 RESID 143 (T): H 8.268 8.268 8.773 -0.505 RESID 144 (F): N 118.635 118.635 118.435 0.200 RESID 144 (F): HA 4.346 4.346 4.801 -0.455 RESID 144 (F): C 176.209 176.209 175.421 0.788 RESID 144 (F): CA 61.462 61.462 57.296 4.166 RESID 144 (F): CB 39.604 39.604 39.190 0.414 RESID 144 (F): H 8.719 8.719 7.725 0.994 RESID 145 (S): N 113.446 113.446 116.402 -2.956 RESID 145 (S): HA 4.866 4.866 4.221 0.645 RESID 145 (S): C 176.605 176.605 175.941 0.664 RESID 145 (S): CA 59.432 59.432 57.331 2.101 RESID 145 (S): CB 62.167 62.167 63.018 -0.851 RESID 145 (S): H 8.657 8.657 7.183 1.474 RESID 146 (G): N 109.277 109.277 110.126 -0.849 RESID 146 (G): C 174.293 174.293 173.790 0.503 RESID 146 (G): CA 44.940 44.940 45.277 -0.337 RESID 146 (G): H 7.467 7.467 8.187 -0.720 RESID 147 (R): N 122.863 122.863 117.571 5.292 RESID 147 (R): HA 5.441 5.441 5.074 0.367 RESID 147 (R): C 173.849 173.849 174.806 -0.957 RESID 147 (R): CA 52.227 52.227 53.968 -1.741 RESID 147 (R): CB 32.597 32.597 33.315 -0.718 RESID 147 (R): H 7.556 7.556 7.217 0.339 RESID 148 (W): N 118.465 118.465 119.957 -1.492 RESID 148 (W): HA 4.846 4.846 4.958 -0.112 RESID 148 (W): C 174.353 174.353 174.450 -0.097 RESID 148 (W): CA 55.662 55.662 56.734 -1.073 RESID 148 (W): CB 31.999 31.999 33.047 -1.048 RESID 148 (W): H 8.709 8.709 9.124 -0.415 RESID 149 (V): N 125.852 125.852 118.316 7.536 RESID 149 (V): HA 4.143 4.143 4.599 -0.456 RESID 149 (V): C 173.613 173.613 173.401 0.212 RESID 149 (V): CA 61.740 61.740 59.880 1.860 RESID 149 (V): CB 32.383 32.383 35.191 -2.808 RESID 149 (V): H 9.700 9.700 8.922 0.778 RESID 150 (I): N 125.140 125.140 127.578 -2.438 RESID 150 (I): HA 4.862 4.862 5.124 -0.262 RESID 150 (I): C 175.661 175.661 174.112 1.549 RESID 150 (I): CA 60.821 60.821 59.519 1.302 RESID 150 (I): CB 38.820 38.820 39.741 -0.921 RESID 150 (I): H 7.747 7.747 7.954 -0.207 RESID 151 (E): N 126.762 126.762 126.855 -0.093 RESID 151 (E): HA 4.880 4.880 4.871 0.009 RESID 151 (E): C 174.424 174.424 174.802 -0.378 RESID 151 (E): CA 54.796 54.796 54.049 0.747 RESID 151 (E): CB 34.251 34.251 33.819 0.432 RESID 151 (E): H 8.892 8.892 8.743 0.149 RESID 152 (K): N 126.299 126.299 122.556 3.743 RESID 152 (K): HA 3.861 3.861 3.828 0.033 RESID 152 (K): C 176.282 176.282 176.836 -0.554 RESID 152 (K): CA 57.505 57.505 56.833 0.672 RESID 152 (K): CB 33.336 33.336 32.569 0.767 RESID 152 (K): H 8.640 8.640 8.308 0.332 N HA C CA CB H RESID 8 (H): ----- -0.332 ----- -0.659 -0.092 ----- RESID 9 (H): ----- 0.130 ----- -0.393 -0.287 ----- RESID 10 (H): 4.194 0.121 0.399 -0.959 -1.325 0.361 RESID 11 (S): 3.541 -0.065 1.131 0.236 -0.160 0.086 RESID 12 (G): 2.485 ----- 1.667 -0.035 ----- 0.654 RESID 13 (D): 3.933 -0.506 0.283 0.987 -0.553 -0.407 RESID 14 (S): 1.816 -0.142 ----- -0.259 -2.008 0.334 RESID 15 (P): ----- 0.018 0.479 -0.199 -0.129 ----- RESID 16 (A): -0.160 -0.234 1.862 0.273 -0.207 -0.303 RESID 17 (V): 1.862 -0.082 1.381 1.537 -1.385 0.624 RESID 18 (T): 2.709 0.030 -0.513 0.027 1.051 -0.100 RESID 19 (L): 6.929 0.358 0.084 -0.095 1.947 0.198 RESID 20 (S): -1.110 0.083 1.066 -0.577 -0.501 -0.771 RESID 21 (A): 1.698 -0.245 0.571 1.679 -0.395 0.527 RESID 22 (G): -1.270 ----- -1.252 0.186 ----- -0.463 RESID 23 (N): 0.427 0.310 0.680 -1.671 -0.827 -0.365 RESID 24 (Y): -1.197 0.054 1.253 0.980 0.219 1.113 RESID 25 (I): 2.428 0.006 0.886 1.017 -0.880 -0.074 RESID 26 (I): 1.545 -0.242 -0.022 0.294 1.032 0.494 RESID 27 (Y): -2.553 0.602 0.831 -0.461 0.586 0.200 RESID 28 (N): 2.677 -0.887 -1.700 3.482 1.401 -0.128 RESID 29 (R): -6.264 -0.274 -3.685 0.919 0.374 -0.932 RESID 30 (V): -0.506 0.172 0.030 -1.980 -1.861 1.376 RESID 31 (L): 9.946 0.561 2.766 -1.893 4.361 0.951 RESID 32 (S): 3.964 -0.061 ----- 1.831 -2.730 1.284 RESID 33 (P): ----- -0.420 -2.294 -0.294 0.487 ----- RESID 34 (R): -8.436 0.280 -0.291 -1.744 0.406 -0.783 RESID 35 (G): 4.305 ----- -0.735 1.967 ----- 0.669 RESID 36 (E): -1.897 -0.362 1.505 0.801 -2.935 0.054 RESID 37 (K): 3.358 0.273 0.453 -0.745 0.861 0.014 RESID 38 (L): 1.134 -0.690 -0.884 -0.247 -1.213 1.590 RESID 39 (A): 0.029 -0.089 2.750 0.071 0.275 0.262 RESID 40 (L): 4.609 -0.253 1.730 0.936 0.367 1.015 RESID 41 (T): 2.089 -0.324 -0.991 1.668 1.230 0.700 RESID 42 (Y): 1.028 0.499 ----- -3.598 -0.494 0.891 RESID 43 (P): ----- 0.079 ----- 0.549 0.070 ----- RESID 44 (G): 7.235 ----- -1.585 0.583 ----- 0.616 RESID 45 (R): -2.456 0.053 1.681 0.080 1.603 -0.919 RESID 46 (Q): 1.082 -0.054 0.979 1.360 0.801 0.161 RESID 47 (R): -7.368 -0.467 -0.753 1.561 0.638 1.145 RESID 48 (T): 0.004 0.260 ----- -0.233 0.946 0.519 RESID 49 (P): ----- -0.195 -0.621 0.807 0.427 ----- RESID 50 (V): 1.453 -0.280 -1.098 2.646 -2.590 -0.281 RESID 51 (T): -6.082 0.653 1.817 -1.670 1.003 -1.090 RESID 52 (V): -9.983 0.195 1.491 -1.522 -0.115 -0.512 RESID 53 (S): -5.013 -0.339 ----- 0.631 -0.884 -0.250 RESID 54 (P): ----- -0.063 1.530 0.241 -0.300 ----- RESID 55 (L): 7.991 -0.124 2.738 2.080 -1.412 0.561 RESID 56 (D): 2.976 0.064 1.382 -1.139 -0.254 0.960 RESID 57 (G): 1.173 ----- 0.112 1.224 ----- 0.024 RESID 58 (S): -0.555 -0.357 1.096 1.811 0.682 0.431 RESID 59 (S): -2.982 -0.169 0.534 1.891 0.230 0.111 RESID 60 (E): -2.821 0.160 0.193 1.561 -1.269 1.233 RESID 61 (Q): 3.138 0.160 -1.966 -0.465 -1.756 0.155 RESID 62 (A): 0.616 0.541 1.256 0.045 -0.543 0.277 RESID 63 (W): 4.777 -0.298 -0.898 -0.310 -1.675 0.596 RESID 64 (I): 3.249 -0.269 2.801 0.446 -0.931 0.846 RESID 65 (L): 3.393 -0.031 2.581 0.504 -3.774 0.208 RESID 66 (R): -4.378 -0.151 0.552 0.421 -1.593 0.086 RESID 67 (S): 1.727 -0.121 0.905 -0.414 -0.588 -0.136 RESID 68 (Y): 3.393 -0.202 -0.107 1.015 -1.986 -0.109 RESID 69 (D): -2.980 -0.191 -0.065 -0.782 -0.691 -0.623 RESID 70 (S): 3.244 0.147 0.814 -1.036 -0.381 -0.065 RESID 71 (N): 0.511 -0.030 0.182 0.347 0.255 -0.268 RESID 72 (S): -0.825 -0.155 0.090 -0.315 -0.774 -0.219 RESID 73 (N): -1.313 0.113 -0.378 0.022 0.679 -0.055 RESID 74 (T): -4.246 0.269 2.968 -1.422 1.550 -0.120 RESID 75 (W): 1.159 -0.200 -0.305 1.312 0.126 0.106 RESID 76 (T): -3.970 0.152 -0.051 -0.903 1.709 0.057 RESID 77 (I): -2.602 -0.066 0.947 1.948 1.433 0.871 RESID 78 (S): 0.577 0.373 ----- 0.024 -0.359 0.574 RESID 79 (P): ----- -0.523 0.922 0.738 -1.731 ----- RESID 80 (V): 5.190 -0.205 0.760 1.175 0.289 -0.353 RESID 81 (G): -2.679 ----- 0.243 -0.312 ----- 0.554 RESID 82 (S): -4.313 -0.156 ----- 0.346 -1.491 -0.305 RESID 83 (P): ----- -0.102 -0.003 0.590 0.955 ----- RESID 84 (N): 2.101 0.440 1.063 -0.720 0.755 0.106 RESID 85 (S): 1.617 -0.394 0.387 1.926 -1.401 0.280 RESID 86 (Q): 2.115 0.163 ----- 0.025 0.079 0.378 RESID 87 (I): 0.315 -0.581 0.371 4.489 -0.504 0.632 RESID 88 (G): 4.201 ----- -0.651 -1.008 ----- 0.658 RESID 89 (W): 0.600 -0.712 1.157 0.047 -2.677 -0.193 RESID 90 (G): 5.754 ----- 0.812 0.361 ----- 0.780 RESID 91 (A): 1.603 0.080 -0.414 0.023 -0.355 0.211 RESID 92 (G): -3.892 ----- -0.343 0.514 ----- 0.157 RESID 93 (N): -1.889 -0.275 -1.047 0.799 -0.822 0.287 RESID 94 (V): -6.519 0.478 ----- -0.974 -2.049 -0.517 RESID 95 (P): ----- 0.006 0.459 -1.324 -0.812 ----- RESID 96 (V): -3.582 -0.209 -1.455 -0.140 1.817 -0.721 RESID 97 (V): -1.613 -0.124 -0.986 0.275 -0.735 0.668 RESID 98 (L): 4.526 0.081 ----- 1.146 0.782 0.143 RESID 99 (P): ----- -0.000 ----- 0.635 -0.341 ----- RESID 100 (P): ----- -0.517 1.538 -0.026 0.381 ----- RESID 101 (N): -4.859 -0.106 -1.838 -0.163 -2.019 -2.060 RESID 102 (N): -2.221 -0.875 -0.599 1.299 -2.987 0.440 RESID 103 (Y): -1.627 0.195 0.261 -1.856 -0.723 0.358 RESID 104 (V): -0.264 0.041 0.759 -1.520 0.213 -0.503 RESID 105 (W): 0.466 -0.159 -0.388 -0.622 -0.281 -0.146 RESID 106 (T): 1.465 0.000 -0.267 -1.947 0.303 0.289 RESID 107 (L): -2.066 -0.161 ----- 0.381 1.123 -1.151 RESID 108 (T): 0.356 -0.007 -0.184 -0.390 0.378 0.206 RESID 109 (L): 0.700 -0.462 -1.122 0.091 -2.593 0.215 RESID 110 (T): 4.652 0.168 ----- -0.275 1.988 -0.902 RESID 111 (S): ----- -0.086 -0.272 1.141 -0.273 ----- RESID 112 (G): 0.199 ----- -0.084 -0.609 ----- 0.808 RESID 113 (G): -2.460 ----- 3.949 -3.095 ----- 0.036 RESID 114 (Y): 3.268 -0.574 1.538 4.416 -4.613 0.700 RESID 115 (N): 6.038 -0.142 0.960 -1.160 -2.525 0.294 RESID 116 (I): 7.606 -0.459 0.005 2.337 -1.593 1.202 RESID 117 (Q): -3.092 0.956 2.645 -0.750 4.126 0.852 RESID 118 (D): -5.071 0.847 1.080 -2.071 -0.863 0.120 RESID 119 (G): 5.203 ----- -1.532 1.816 ----- 0.599 RESID 120 (K): -7.694 -0.005 -1.246 0.552 0.131 -0.928 RESID 121 (R): 1.838 -0.492 -1.836 1.310 -1.081 -0.854 RESID 122 (T): 4.145 0.351 0.489 -0.979 1.976 2.702 RESID 123 (V): 5.394 -0.025 1.189 0.566 2.028 0.878 RESID 124 (S): -0.997 0.658 2.012 1.673 1.743 0.493 RESID 125 (W): 1.262 0.568 0.753 -0.662 1.058 0.501 RESID 126 (S): 4.695 0.127 -1.164 1.750 -0.305 0.552 RESID 127 (L): -4.901 0.433 -0.530 -0.637 -1.658 -1.430 RESID 128 (N): 0.602 -0.066 -0.115 0.357 -0.137 -0.364 RESID 129 (N): 4.249 -0.019 1.139 1.090 0.350 2.252 RESID 130 (A): 6.115 -0.474 -3.262 -0.635 -1.180 2.175 RESID 131 (T): -4.028 0.052 -0.606 -1.654 1.487 -0.681 RESID 132 (A): -1.889 -0.358 0.432 1.350 -0.226 0.541 RESID 133 (G): 3.470 ----- -1.137 0.103 ----- 0.642 RESID 134 (E): 2.759 -0.300 0.709 1.360 0.589 0.143 RESID 135 (E): -1.775 0.050 -0.207 0.239 -0.753 -0.414 RESID 136 (V): -2.425 -0.100 -0.658 0.643 -0.787 -1.153 RESID 137 (S): -1.902 -0.329 0.602 2.043 -0.641 -0.174 RESID 138 (I): 3.111 -0.792 0.730 1.333 -3.121 -0.085 RESID 139 (G): 4.431 ----- -0.289 1.897 ----- 0.326 RESID 140 (A): 6.850 0.090 0.775 0.345 -0.259 0.416 RESID 141 (D): 1.028 0.168 -0.079 -1.185 -0.598 0.139 RESID 142 (A): -0.221 -0.084 0.348 0.558 0.455 -0.397 RESID 143 (T): 3.984 -0.633 0.490 0.648 0.577 -0.505 RESID 144 (F): 0.200 -0.455 0.788 4.166 0.414 0.994 RESID 145 (S): -2.956 0.645 0.664 2.101 -0.851 1.474 RESID 146 (G): -0.849 ----- 0.503 -0.337 ----- -0.720 RESID 147 (R): 5.292 0.367 -0.957 -1.741 -0.718 0.339 RESID 148 (W): -1.492 -0.112 -0.097 -1.073 -1.048 -0.415 RESID 149 (V): 7.536 -0.456 0.212 1.860 -2.808 0.778 RESID 150 (I): -2.438 -0.262 1.549 1.302 -0.921 -0.207 RESID 151 (E): -0.093 0.009 -0.378 0.747 0.432 0.149 RESID 152 (K): 3.743 0.033 -0.554 0.672 0.767 0.332 DATA CS_STAT_INFO N RMS: 3.770 ppm Count: 132 Average Difference: -0.624 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 162 Average Difference: 0.026 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 129 Average Difference: -0.281 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 146 Average Difference: -0.270 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 130 Average Difference: 0.280 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 132 Average Difference: -0.194 +/- 0.709 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.441 -2.147 RESID 8 (H): HA 4.622 4.622 4.608 0.014 RESID 8 (H): CA 55.661 55.661 55.604 0.057 RESID 8 (H): CB 29.880 29.880 30.233 -0.353 RESID 9 (H): HA 4.646 4.646 4.180 0.466 RESID 9 (H): CA 55.684 55.684 56.209 -0.525 RESID 9 (H): CB 29.831 29.831 30.393 -0.562 RESID 10 (H): N 120.811 120.811 119.553 1.258 RESID 10 (H): HA 4.680 4.680 4.317 0.363 RESID 10 (H): C 174.875 174.875 175.418 -0.543 RESID 10 (H): CA 55.746 55.746 56.721 -0.975 RESID 10 (H): CB 29.889 29.889 29.621 0.268 RESID 10 (H): H 8.583 8.583 7.329 1.254 RESID 11 (S): N 118.009 118.009 115.229 2.780 RESID 11 (S): HA 4.424 4.424 4.374 0.050 RESID 11 (S): C 174.962 174.962 175.071 -0.109 RESID 11 (S): CA 58.660 58.660 58.961 -0.301 RESID 11 (S): CB 63.822 63.822 63.990 -0.168 RESID 11 (S): H 8.438 8.438 7.740 0.698 RESID 12 (G): N 111.011 111.011 111.065 -0.054 RESID 12 (G): C 173.907 173.907 172.341 1.566 RESID 12 (G): CA 45.421 45.421 44.543 0.878 RESID 12 (G): H 8.433 8.433 8.828 -0.395 RESID 13 (D): N 120.291 120.291 118.375 1.916 RESID 13 (D): HA 4.662 4.662 5.411 -0.749 RESID 13 (D): C 176.115 176.115 174.968 1.147 RESID 13 (D): CA 54.303 54.303 53.301 1.002 RESID 13 (D): CB 41.465 41.465 43.185 -1.720 RESID 13 (D): H 8.153 8.153 8.688 -0.535 RESID 14 (S): N 116.987 116.987 115.050 1.937 RESID 14 (S): HA 4.754 4.754 5.055 -0.301 RESID 14 (S): CA 56.469 56.469 57.123 -0.654 RESID 14 (S): CB 63.553 63.553 64.422 -0.869 RESID 14 (S): H 8.210 8.210 8.678 -0.468 RESID 15 (P): HA 4.442 4.442 4.587 -0.145 RESID 15 (P): C 176.424 176.424 175.994 0.430 RESID 15 (P): CA 63.233 63.233 62.898 0.336 RESID 15 (P): CB 32.148 32.148 32.481 -0.333 RESID 16 (A): N 124.219 124.219 121.259 2.960 RESID 16 (A): HA 4.350 4.350 4.502 -0.152 RESID 16 (A): C 177.552 177.552 175.681 1.871 RESID 16 (A): CA 52.433 52.433 52.039 0.394 RESID 16 (A): CB 19.319 19.319 19.294 0.025 RESID 16 (A): H 8.284 8.284 8.641 -0.357 RESID 17 (V): N 119.504 119.504 117.322 2.182 RESID 17 (V): HA 4.249 4.249 4.301 -0.052 RESID 17 (V): C 176.322 176.322 174.205 2.117 RESID 17 (V): CA 62.278 62.278 62.459 -0.181 RESID 17 (V): CB 32.957 32.957 35.676 -2.719 RESID 17 (V): H 8.046 8.046 7.523 0.523 RESID 18 (T): N 118.186 118.186 120.365 -2.179 RESID 18 (T): HA 4.473 4.473 4.527 -0.054 RESID 18 (T): C 174.248 174.248 174.060 0.188 RESID 18 (T): CA 61.565 61.565 62.127 -0.562 RESID 18 (T): CB 70.165 70.165 68.856 1.309 RESID 18 (T): H 8.276 8.276 8.671 -0.395 RESID 19 (L): N 125.265 125.265 122.240 3.025 RESID 19 (L): HA 4.293 4.293 4.272 0.021 RESID 19 (L): C 175.689 175.689 176.545 -0.856 RESID 19 (L): CA 55.427 55.427 55.372 0.055 RESID 19 (L): CB 43.279 43.279 42.040 1.239 RESID 19 (L): H 8.091 8.091 7.947 0.144 RESID 20 (S): N 114.622 114.622 114.819 -0.197 RESID 20 (S): HA 4.947 4.947 4.823 0.124 RESID 20 (S): C 174.220 174.220 173.458 0.762 RESID 20 (S): CA 56.583 56.583 57.002 -0.419 RESID 20 (S): CB 65.653 65.653 64.891 0.761 RESID 20 (S): H 7.316 7.316 7.760 -0.444 RESID 21 (A): N 125.517 125.517 123.283 2.234 RESID 21 (A): HA 4.668 4.668 4.940 -0.272 RESID 21 (A): C 177.960 177.960 177.725 0.235 RESID 21 (A): CA 54.010 54.010 52.437 1.573 RESID 21 (A): CB 19.225 19.225 19.587 -0.362 RESID 21 (A): H 8.993 8.993 8.513 0.480 RESID 22 (G): N 109.543 109.543 111.090 -1.547 RESID 22 (G): C 170.422 170.422 171.906 -1.484 RESID 22 (G): CA 45.381 45.381 45.261 0.120 RESID 22 (G): H 8.411 8.411 9.033 -0.622 RESID 23 (N): N 119.649 119.649 119.114 0.535 RESID 23 (N): HA 5.887 5.887 5.687 0.200 RESID 23 (N): C 175.207 175.207 174.555 0.652 RESID 23 (N): CA 51.821 51.821 52.622 -0.801 RESID 23 (N): CB 38.755 38.755 39.482 -0.727 RESID 23 (N): H 8.092 8.092 8.419 -0.327 RESID 24 (Y): N 120.889 120.889 121.643 -0.754 RESID 24 (Y): HA 5.255 5.255 5.156 0.099 RESID 24 (Y): C 175.667 175.667 174.436 1.231 RESID 24 (Y): CA 58.113 58.113 57.265 0.848 RESID 24 (Y): CB 43.826 43.826 43.680 0.146 RESID 24 (Y): H 9.914 9.914 9.020 0.894 RESID 25 (I): N 115.978 115.978 113.367 2.611 RESID 25 (I): HA 5.086 5.086 5.063 0.023 RESID 25 (I): C 175.200 175.200 174.189 1.011 RESID 25 (I): CA 60.545 60.545 59.569 0.976 RESID 25 (I): CB 41.122 41.122 41.954 -0.832 RESID 25 (I): H 9.216 9.216 9.312 -0.096 RESID 26 (I): N 123.957 123.957 122.401 1.556 RESID 26 (I): HA 4.976 4.976 5.263 -0.287 RESID 26 (I): C 174.810 174.810 174.936 -0.126 RESID 26 (I): CA 60.609 60.609 60.182 0.427 RESID 26 (I): CB 41.122 41.122 40.320 0.802 RESID 26 (I): H 9.559 9.559 8.967 0.592 RESID 27 (Y): N 121.371 121.371 123.916 -2.545 RESID 27 (Y): HA 6.190 6.190 5.559 0.631 RESID 27 (Y): C 173.963 173.963 173.330 0.633 RESID 27 (Y): CA 54.669 54.669 54.946 -0.277 RESID 27 (Y): CB 41.698 41.698 41.010 0.688 RESID 27 (Y): H 9.378 9.378 9.070 0.308 RESID 28 (N): N 121.991 121.991 119.582 2.409 RESID 28 (N): HA 3.768 3.768 4.135 -0.367 RESID 28 (N): C 174.352 174.352 176.349 -1.997 RESID 28 (N): CA 55.120 55.120 52.425 2.695 RESID 28 (N): CB 41.446 41.446 39.749 1.697 RESID 28 (N): H 8.466 8.466 8.482 -0.016 RESID 29 (R): N 121.103 121.103 126.222 -5.119 RESID 29 (R): HA 3.861 3.861 4.088 -0.227 RESID 29 (R): C 173.635 173.635 177.419 -3.784 RESID 29 (R): CA 59.293 59.293 57.710 1.583 RESID 29 (R): CB 30.399 30.399 29.615 0.784 RESID 29 (R): H 7.756 7.756 8.282 -0.526 RESID 30 (V): N 118.412 118.412 118.061 0.351 RESID 30 (V): HA 3.944 3.944 3.848 0.096 RESID 30 (V): C 176.199 176.199 175.928 0.271 RESID 30 (V): CA 62.577 62.577 63.779 -1.202 RESID 30 (V): CB 30.222 30.222 32.193 -1.971 RESID 30 (V): H 8.976 8.976 7.765 1.211 RESID 31 (L): N 125.418 125.418 115.335 10.083 RESID 31 (L): HA 4.485 4.485 3.999 0.486 RESID 31 (L): C 179.123 179.123 176.305 2.818 RESID 31 (L): CA 54.025 54.025 56.005 -1.980 RESID 31 (L): CB 45.581 45.581 41.843 3.737 RESID 31 (L): H 8.856 8.856 7.652 1.204 RESID 32 (S): N 116.890 116.890 115.729 1.161 RESID 32 (S): HA 5.365 5.365 4.784 0.581 RESID 32 (S): CA 57.269 57.269 56.972 0.297 RESID 32 (S): CB 62.213 62.213 64.187 -1.974 RESID 32 (S): H 9.307 9.307 8.556 0.751 RESID 33 (P): HA 3.880 3.880 4.435 -0.555 RESID 33 (P): C 175.137 175.137 177.668 -2.531 RESID 33 (P): CA 65.285 65.285 64.974 0.311 RESID 33 (P): CB 32.031 32.031 31.526 0.505 RESID 34 (R): N 110.279 110.279 118.970 -8.691 RESID 34 (R): HA 4.492 4.492 4.240 0.252 RESID 34 (R): C 176.844 176.844 176.797 0.047 RESID 34 (R): CA 54.436 54.436 55.824 -1.388 RESID 34 (R): CB 30.584 30.584 30.173 0.411 RESID 34 (R): H 7.257 7.257 7.941 -0.684 RESID 35 (G): N 110.288 110.288 106.345 3.943 RESID 35 (G): C 173.336 173.336 174.084 -0.748 RESID 35 (G): CA 47.030 47.030 44.743 2.287 RESID 35 (G): H 8.589 8.589 7.640 0.949 RESID 36 (E): N 116.838 116.838 119.022 -2.184 RESID 36 (E): HA 4.348 4.348 4.651 -0.303 RESID 36 (E): C 176.915 176.915 175.664 1.251 RESID 36 (E): CA 54.907 54.907 53.841 1.066 RESID 36 (E): CB 30.415 30.415 33.476 -3.061 RESID 36 (E): H 7.769 7.769 8.228 -0.459 RESID 37 (K): N 123.775 123.775 120.611 3.164 RESID 37 (K): HA 4.423 4.423 4.116 0.307 RESID 37 (K): C 176.067 176.067 175.532 0.535 RESID 37 (K): CA 56.901 56.901 57.704 -0.803 RESID 37 (K): CB 33.674 33.674 32.648 1.026 RESID 37 (K): H 8.667 8.667 8.619 0.048 RESID 38 (L): N 126.658 126.658 126.449 0.209 RESID 38 (L): HA 4.227 4.227 4.897 -0.670 RESID 38 (L): C 174.332 174.332 174.962 -0.630 RESID 38 (L): CA 53.343 53.343 53.552 -0.209 RESID 38 (L): CB 41.651 41.651 43.124 -1.473 RESID 38 (L): H 10.455 10.455 8.944 1.511 RESID 39 (A): N 127.018 127.018 127.382 -0.364 RESID 39 (A): HA 5.229 5.229 5.251 -0.022 RESID 39 (A): C 178.694 178.694 176.186 2.508 RESID 39 (A): CA 50.225 50.225 50.247 -0.022 RESID 39 (A): CB 21.349 21.349 20.618 0.731 RESID 39 (A): H 8.773 8.773 8.573 0.200 RESID 40 (L): N 126.771 126.771 124.302 2.469 RESID 40 (L): HA 4.354 4.354 4.512 -0.158 RESID 40 (L): C 178.309 178.309 176.448 1.861 RESID 40 (L): CA 56.845 56.845 56.027 0.818 RESID 40 (L): CB 43.323 43.323 42.848 0.475 RESID 40 (L): H 9.665 9.665 8.776 0.889 RESID 41 (T): N 126.578 126.578 125.393 1.185 RESID 41 (T): HA 4.916 4.916 5.177 -0.261 RESID 41 (T): C 172.547 172.547 173.394 -0.847 RESID 41 (T): CA 63.253 63.253 61.409 1.844 RESID 41 (T): CB 71.832 71.832 70.308 1.524 RESID 41 (T): H 9.802 9.802 9.097 0.705 RESID 42 (Y): N 130.506 130.506 129.869 0.637 RESID 42 (Y): HA 5.102 5.102 4.663 0.439 RESID 42 (Y): CA 53.986 53.986 58.201 -4.215 RESID 42 (Y): CB 39.155 39.155 38.736 0.419 RESID 42 (Y): H 9.428 9.428 9.062 0.366 RESID 43 (P): HA 4.490 4.490 4.428 0.062 RESID 43 (P): CA 63.573 63.573 63.054 0.519 RESID 43 (P): CB 32.644 32.644 32.723 -0.079 RESID 44 (G): N 113.736 113.736 106.761 6.975 RESID 44 (G): C 171.790 171.790 173.497 -1.707 RESID 44 (G): CA 45.716 45.716 44.886 0.830 RESID 44 (G): H 8.337 8.337 7.263 1.074 RESID 45 (R): N 113.899 113.899 116.821 -2.922 RESID 45 (R): HA 4.576 4.576 4.535 0.041 RESID 45 (R): C 175.151 175.151 173.805 1.346 RESID 45 (R): CA 54.165 54.165 54.518 -0.353 RESID 45 (R): CB 33.219 33.219 31.959 1.260 RESID 45 (R): H 6.463 6.463 7.347 -0.884 RESID 46 (Q): N 119.000 119.000 118.680 0.320 RESID 46 (Q): HA 4.449 4.449 4.475 -0.026 RESID 46 (Q): C 177.282 177.282 176.690 0.592 RESID 46 (Q): CA 56.613 56.613 55.278 1.335 RESID 46 (Q): CB 30.496 30.496 29.470 1.026 RESID 46 (Q): H 8.683 8.683 8.480 0.203 RESID 47 (R): N 113.526 113.526 116.550 -3.024 RESID 47 (R): HA 3.530 3.530 4.053 -0.523 RESID 47 (R): C 174.130 174.130 175.239 -1.109 RESID 47 (R): CA 58.816 58.816 56.968 1.847 RESID 47 (R): CB 29.070 29.070 27.041 2.029 RESID 47 (R): H 9.677 9.677 8.915 0.762 RESID 48 (T): N 114.672 114.672 115.269 -0.597 RESID 48 (T): HA 4.938 4.938 4.743 0.195 RESID 48 (T): CA 59.987 59.987 59.744 0.243 RESID 48 (T): CB 71.947 71.947 70.822 1.125 RESID 48 (T): H 8.104 8.104 7.600 0.504 RESID 49 (P): HA 4.368 4.368 4.555 -0.187 RESID 49 (P): C 175.651 175.651 176.323 -0.672 RESID 49 (P): CA 64.181 64.181 63.290 0.891 RESID 49 (P): CB 32.697 32.697 32.203 0.494 RESID 50 (V): N 122.562 122.562 122.084 0.478 RESID 50 (V): HA 3.947 3.947 4.237 -0.290 RESID 50 (V): C 174.493 174.493 175.751 -1.258 RESID 50 (V): CA 63.811 63.811 61.367 2.445 RESID 50 (V): CB 32.168 32.168 34.215 -2.047 RESID 50 (V): H 8.123 8.123 8.622 -0.499 RESID 51 (T): N 113.549 113.549 120.007 -6.458 RESID 51 (T): HA 5.372 5.372 4.884 0.488 RESID 51 (T): C 174.841 174.841 172.723 2.118 RESID 51 (T): CA 59.196 59.196 60.903 -1.707 RESID 51 (T): CB 72.703 72.703 71.634 1.069 RESID 51 (T): H 7.057 7.057 8.286 -1.229 RESID 52 (V): N 107.374 107.374 120.699 -13.325 RESID 52 (V): HA 5.514 5.514 5.065 0.449 RESID 52 (V): C 175.697 175.697 174.011 1.686 RESID 52 (V): CA 58.472 58.472 59.912 -1.440 RESID 52 (V): CB 34.774 34.774 35.108 -0.334 RESID 52 (V): H 8.062 8.062 8.584 -0.522 RESID 53 (S): N 114.662 114.662 121.859 -7.197 RESID 53 (S): HA 4.690 4.690 5.037 -0.347 RESID 53 (S): CA 56.828 56.828 55.792 1.036 RESID 53 (S): CB 64.789 64.789 65.879 -1.090 RESID 53 (S): H 8.681 8.681 8.947 -0.266 RESID 54 (P): HA 4.776 4.776 4.654 0.122 RESID 54 (P): C 177.724 177.724 176.393 1.331 RESID 54 (P): CA 63.425 63.425 62.912 0.513 RESID 54 (P): CB 32.097 32.097 32.166 -0.069 RESID 55 (L): N 128.655 128.655 124.585 4.070 RESID 55 (L): HA 4.527 4.527 4.225 0.302 RESID 55 (L): C 178.696 178.696 176.433 2.263 RESID 55 (L): CA 56.246 56.246 56.184 0.062 RESID 55 (L): CB 43.606 43.606 42.304 1.302 RESID 55 (L): H 8.675 8.675 8.416 0.259 RESID 56 (D): N 126.651 126.651 125.714 0.937 RESID 56 (D): HA 4.709 4.709 4.781 -0.072 RESID 56 (D): C 177.729 177.729 176.864 0.865 RESID 56 (D): CA 53.623 53.623 54.077 -0.454 RESID 56 (D): CB 41.632 41.632 44.080 -2.448 RESID 56 (D): H 9.683 9.683 9.412 0.271 RESID 57 (G): N 109.299 109.299 108.672 0.627 RESID 57 (G): C 174.558 174.558 174.316 0.242 RESID 57 (G): CA 45.955 45.955 44.851 1.104 RESID 57 (G): H 8.157 8.157 8.447 -0.290 RESID 58 (S): N 116.740 116.740 115.622 1.118 RESID 58 (S): HA 4.288 4.288 4.450 -0.162 RESID 58 (S): C 177.252 177.252 176.243 1.009 RESID 58 (S): CA 58.737 58.737 57.290 1.447 RESID 58 (S): CB 64.576 64.576 64.174 0.402 RESID 58 (S): H 8.328 8.328 7.893 0.435 RESID 59 (S): N 119.768 119.768 122.048 -2.280 RESID 59 (S): HA 4.046 4.046 4.128 -0.082 RESID 59 (S): C 176.671 176.671 176.105 0.566 RESID 59 (S): CA 61.691 61.691 60.645 1.046 RESID 59 (S): CB 63.154 63.154 62.922 0.232 RESID 59 (S): H 9.020 9.020 8.917 0.103 RESID 60 (E): N 119.133 119.133 121.489 -2.356 RESID 60 (E): HA 4.186 4.186 4.034 0.152 RESID 60 (E): C 177.435 177.435 177.365 0.070 RESID 60 (E): CA 60.033 60.033 58.537 1.496 RESID 60 (E): CB 28.226 28.226 29.453 -1.227 RESID 60 (E): H 8.832 8.832 7.702 1.130 RESID 61 (Q): N 118.818 118.818 115.910 2.908 RESID 61 (Q): HA 5.177 5.177 4.978 0.199 RESID 61 (Q): C 173.254 173.254 175.289 -2.035 RESID 61 (Q): CA 54.373 54.373 55.364 -0.991 RESID 61 (Q): CB 27.922 27.922 30.098 -2.176 RESID 61 (Q): H 7.648 7.648 7.718 -0.070 RESID 62 (A): N 122.562 122.562 122.294 0.268 RESID 62 (A): HA 5.064 5.064 4.578 0.486 RESID 62 (A): C 176.637 176.637 175.158 1.479 RESID 62 (A): CA 51.179 51.179 51.048 0.131 RESID 62 (A): CB 20.595 20.595 21.374 -0.779 RESID 62 (A): H 7.315 7.315 6.875 0.440 RESID 63 (W): N 124.787 124.787 120.834 3.953 RESID 63 (W): HA 4.964 4.964 5.373 -0.409 RESID 63 (W): C 174.351 174.351 175.301 -0.950 RESID 63 (W): CA 55.902 55.902 55.977 -0.075 RESID 63 (W): CB 32.117 32.117 33.838 -1.721 RESID 63 (W): H 9.544 9.544 9.038 0.506 RESID 64 (I): N 122.482 122.482 119.167 3.315 RESID 64 (I): HA 4.694 4.694 4.986 -0.292 RESID 64 (I): C 177.078 177.078 174.228 2.850 RESID 64 (I): CA 61.031 61.031 60.528 0.503 RESID 64 (I): CB 40.369 40.369 41.493 -1.124 RESID 64 (I): H 10.235 10.235 9.390 0.845 RESID 65 (L): N 132.183 132.183 128.510 3.673 RESID 65 (L): HA 5.465 5.465 5.505 -0.040 RESID 65 (L): C 177.048 177.048 174.465 2.583 RESID 65 (L): CA 54.349 54.349 53.771 0.578 RESID 65 (L): CB 42.344 42.344 46.169 -3.825 RESID 65 (L): H 9.432 9.432 9.306 0.126 RESID 66 (R): N 120.807 120.807 125.761 -4.954 RESID 66 (R): HA 4.888 4.888 4.910 -0.022 RESID 66 (R): C 175.275 175.275 174.459 0.816 RESID 66 (R): CA 55.055 55.055 54.564 0.491 RESID 66 (R): CB 32.991 32.991 34.355 -1.363 RESID 66 (R): H 8.491 8.491 8.599 -0.108 RESID 67 (S): N 119.709 119.709 117.970 1.739 RESID 67 (S): HA 3.186 3.186 3.410 -0.224 RESID 67 (S): C 174.508 174.508 173.577 0.931 RESID 67 (S): CA 58.521 58.521 58.990 -0.469 RESID 67 (S): CB 62.590 62.590 63.220 -0.630 RESID 67 (S): H 8.557 8.557 8.706 -0.149 RESID 68 (Y): N 131.011 131.011 127.310 3.701 RESID 68 (Y): HA 4.448 4.448 4.641 -0.193 RESID 68 (Y): C 174.687 174.687 174.797 -0.110 RESID 68 (Y): CA 59.765 59.765 58.782 0.983 RESID 68 (Y): CB 38.988 38.988 40.923 -1.935 RESID 68 (Y): H 8.531 8.531 8.595 -0.064 RESID 69 (D): N 117.066 117.066 119.941 -2.875 RESID 69 (D): HA 4.625 4.625 4.817 -0.192 RESID 69 (D): C 176.455 176.455 176.481 -0.026 RESID 69 (D): CA 53.091 53.091 53.845 -0.754 RESID 69 (D): CB 42.147 42.147 42.853 -0.706 RESID 69 (D): H 7.122 7.122 7.648 -0.526 RESID 70 (S): N 122.869 122.869 119.565 3.304 RESID 70 (S): HA 4.270 4.270 4.107 0.163 RESID 70 (S): C 177.010 177.010 176.234 0.776 RESID 70 (S): CA 60.837 60.837 61.950 -1.113 RESID 70 (S): CB 62.722 62.722 63.114 -0.392 RESID 70 (S): H 8.757 8.757 8.822 -0.065 RESID 71 (N): N 119.873 119.873 119.534 0.339 RESID 71 (N): HA 4.571 4.571 4.594 -0.023 RESID 71 (N): C 176.226 176.226 176.036 0.190 RESID 71 (N): CA 55.714 55.714 55.369 0.345 RESID 71 (N): CB 38.641 38.641 38.345 0.296 RESID 71 (N): H 8.342 8.342 8.627 -0.285 RESID 72 (S): N 112.202 112.202 112.990 -0.788 RESID 72 (S): HA 4.567 4.567 4.709 -0.142 RESID 72 (S): C 173.789 173.789 173.746 0.043 RESID 72 (S): CA 57.816 57.816 58.108 -0.292 RESID 72 (S): CB 63.935 63.935 64.680 -0.745 RESID 72 (S): H 7.560 7.560 7.794 -0.234 RESID 73 (N): N 117.437 117.437 119.009 -1.572 RESID 73 (N): HA 4.534 4.534 4.390 0.144 RESID 73 (N): C 173.647 173.647 174.087 -0.440 RESID 73 (N): CA 54.523 54.523 54.604 -0.081 RESID 73 (N): CB 37.213 37.213 37.036 0.177 RESID 73 (N): H 7.940 7.940 8.050 -0.110 RESID 74 (T): N 104.227 104.227 109.597 -5.370 RESID 74 (T): HA 5.477 5.477 4.941 0.536 RESID 74 (T): C 176.824 176.824 173.890 2.934 RESID 74 (T): CA 59.768 59.768 61.687 -1.919 RESID 74 (T): CB 71.985 71.985 69.954 2.031 RESID 74 (T): H 7.737 7.737 7.765 -0.028 RESID 75 (W): N 124.636 124.636 123.788 0.848 RESID 75 (W): HA 5.207 5.207 5.322 -0.115 RESID 75 (W): C 175.876 175.876 176.117 -0.241 RESID 75 (W): CA 57.606 57.606 56.175 1.431 RESID 75 (W): CB 33.516 33.516 33.645 -0.129 RESID 75 (W): H 9.442 9.442 9.103 0.339 RESID 76 (T): N 110.544 110.544 115.190 -4.646 RESID 76 (T): HA 5.129 5.129 5.067 0.062 RESID 76 (T): C 174.506 174.506 174.204 0.302 RESID 76 (T): CA 60.561 60.561 61.662 -1.101 RESID 76 (T): CB 71.688 71.688 70.220 1.468 RESID 76 (T): H 9.415 9.415 9.438 -0.023 RESID 77 (I): N 121.567 121.567 124.131 -2.564 RESID 77 (I): HA 5.139 5.139 5.262 -0.123 RESID 77 (I): C 176.148 176.148 175.118 1.030 RESID 77 (I): CA 61.708 61.708 59.634 2.074 RESID 77 (I): CB 40.987 40.987 40.416 0.571 RESID 77 (I): H 9.255 9.255 8.401 0.854 RESID 78 (S): N 122.269 122.269 120.957 1.312 RESID 78 (S): HA 5.601 5.601 5.235 0.366 RESID 78 (S): CA 55.835 55.835 56.142 -0.308 RESID 78 (S): CB 65.858 65.858 66.520 -0.662 RESID 78 (S): H 9.226 9.226 8.678 0.548 RESID 79 (P): HA 3.864 3.864 4.275 -0.411 RESID 79 (P): C 178.175 178.175 176.570 1.605 RESID 79 (P): CA 62.884 62.884 62.404 0.480 RESID 79 (P): CB 30.272 30.272 32.062 -1.790 RESID 80 (V): N 121.906 121.906 120.989 0.917 RESID 80 (V): HA 3.581 3.581 3.725 -0.144 RESID 80 (V): C 177.751 177.751 177.388 0.363 RESID 80 (V): CA 66.067 66.067 65.055 1.012 RESID 80 (V): CB 31.485 31.485 31.401 0.084 RESID 80 (V): H 7.328 7.328 8.092 -0.764 RESID 81 (G): N 104.643 104.643 105.781 -1.138 RESID 81 (G): C 174.979 174.979 174.689 0.290 RESID 81 (G): CA 45.088 45.088 45.356 -0.268 RESID 81 (G): H 8.949 8.949 8.301 0.648 RESID 82 (S): N 111.865 111.865 116.117 -4.252 RESID 82 (S): HA 4.646 4.646 4.884 -0.238 RESID 82 (S): CA 55.441 55.441 55.739 -0.298 RESID 82 (S): CB 62.277 62.277 64.030 -1.753 RESID 82 (S): H 6.968 6.968 7.131 -0.163 RESID 83 (P): HA 4.347 4.347 4.624 -0.277 RESID 83 (P): C 176.660 176.660 176.404 0.256 RESID 83 (P): CA 65.203 65.203 64.287 0.916 RESID 83 (P): CB 32.819 32.819 31.866 0.952 RESID 84 (N): N 116.542 116.542 115.905 0.637 RESID 84 (N): HA 5.001 5.001 4.716 0.285 RESID 84 (N): C 175.825 175.825 175.216 0.609 RESID 84 (N): CA 52.891 52.891 53.964 -1.073 RESID 84 (N): CB 38.744 38.744 38.573 0.171 RESID 84 (N): H 8.502 8.502 8.494 0.008 RESID 85 (S): N 114.633 114.633 113.403 1.230 RESID 85 (S): HA 4.624 4.624 4.876 -0.252 RESID 85 (S): C 172.963 172.963 172.235 0.728 RESID 85 (S): CA 59.210 59.210 57.780 1.430 RESID 85 (S): CB 64.697 64.697 66.696 -1.999 RESID 85 (S): H 7.980 7.980 7.936 0.044 RESID 86 (Q): N 119.016 119.016 118.556 0.460 RESID 86 (Q): HA 5.446 5.446 5.521 -0.075 RESID 86 (Q): CA 54.452 54.452 54.351 0.101 RESID 86 (Q): CB 34.398 34.398 34.222 0.176 RESID 86 (Q): H 9.399 9.399 9.185 0.214 RESID 87 (I): N 119.691 119.691 119.580 0.111 RESID 87 (I): HA 4.575 4.575 5.168 -0.593 RESID 87 (I): C 176.505 176.505 176.062 0.443 RESID 87 (I): CA 63.494 63.494 59.021 4.473 RESID 87 (I): CB 38.197 38.197 38.686 -0.489 RESID 87 (I): H 8.970 8.970 8.313 0.657 RESID 88 (G): N 118.378 118.378 114.988 3.390 RESID 88 (G): C 171.397 171.397 171.757 -0.360 RESID 88 (G): CA 43.604 43.604 44.425 -0.821 RESID 88 (G): H 9.752 9.752 9.032 0.720 RESID 89 (W): N 122.749 122.749 121.782 0.967 RESID 89 (W): HA 4.598 4.598 5.388 -0.790 RESID 89 (W): C 175.924 175.924 174.767 1.157 RESID 89 (W): CA 56.283 56.283 56.076 0.207 RESID 89 (W): CB 30.086 30.086 32.449 -2.363 RESID 89 (W): H 8.215 8.215 8.202 0.013 RESID 90 (G): N 116.305 116.305 110.847 5.458 RESID 90 (G): C 173.725 173.725 172.452 1.273 RESID 90 (G): CA 45.055 45.055 44.497 0.558 RESID 90 (G): H 8.922 8.922 8.202 0.720 RESID 91 (A): N 123.795 123.795 122.102 1.693 RESID 91 (A): HA 4.243 4.243 4.167 0.076 RESID 91 (A): C 178.510 178.510 178.915 -0.405 RESID 91 (A): CA 53.490 53.490 53.483 0.007 RESID 91 (A): CB 18.409 18.409 18.750 -0.341 RESID 91 (A): H 8.367 8.367 8.158 0.209 RESID 92 (G): N 108.871 108.871 112.760 -3.889 RESID 92 (G): C 174.528 174.528 174.734 -0.206 RESID 92 (G): CA 45.258 45.258 44.739 0.519 RESID 92 (G): H 8.776 8.776 8.613 0.163 RESID 93 (N): N 114.921 114.921 116.925 -2.004 RESID 93 (N): HA 4.449 4.449 4.745 -0.296 RESID 93 (N): C 172.774 172.774 173.765 -0.991 RESID 93 (N): CA 54.973 54.973 54.208 0.765 RESID 93 (N): CB 36.329 36.329 37.229 -0.900 RESID 93 (N): H 8.647 8.647 8.321 0.326 RESID 94 (V): N 112.437 112.437 118.445 -6.008 RESID 94 (V): HA 5.065 5.065 4.504 0.561 RESID 94 (V): CA 56.915 56.915 57.977 -1.062 RESID 94 (V): CB 34.155 34.155 36.149 -1.994 RESID 94 (V): H 6.989 6.989 7.493 -0.504 RESID 95 (P): HA 4.928 4.928 4.953 -0.025 RESID 95 (P): C 176.041 176.041 175.882 0.159 RESID 95 (P): CA 61.201 61.201 62.586 -1.385 RESID 95 (P): CB 30.725 30.725 31.682 -0.957 RESID 96 (V): N 113.564 113.564 115.536 -1.972 RESID 96 (V): HA 4.735 4.735 4.952 -0.217 RESID 96 (V): C 173.656 173.656 175.231 -1.575 RESID 96 (V): CA 58.853 58.853 59.113 -0.260 RESID 96 (V): CB 37.153 37.153 35.772 1.381 RESID 96 (V): H 8.199 8.199 8.834 -0.635 RESID 97 (V): N 122.328 122.328 124.085 -1.757 RESID 97 (V): HA 4.631 4.631 4.553 0.078 RESID 97 (V): C 174.776 174.776 175.159 -0.383 RESID 97 (V): CA 63.657 63.657 63.916 -0.259 RESID 97 (V): CB 31.128 31.128 31.250 -0.122 RESID 97 (V): H 8.957 8.957 8.349 0.608 RESID 98 (L): N 130.258 130.258 129.054 1.204 RESID 98 (L): HA 5.050 5.050 5.002 0.048 RESID 98 (L): CA 52.823 52.823 51.299 1.524 RESID 98 (L): CB 46.118 46.118 45.011 1.107 RESID 98 (L): H 9.245 9.245 9.014 0.231 RESID 99 (P): HA 4.779 4.779 4.807 -0.028 RESID 99 (P): CA 61.489 61.489 61.110 0.379 RESID 99 (P): CB 30.454 30.454 31.346 -0.892 RESID 100 (P): HA 3.985 3.985 4.546 -0.561 RESID 100 (P): C 177.309 177.309 175.839 1.470 RESID 100 (P): CA 63.824 63.824 62.991 0.833 RESID 100 (P): CB 32.105 32.105 32.221 -0.116 RESID 101 (N): N 119.284 119.284 126.063 -6.779 RESID 101 (N): HA 4.542 4.542 4.652 -0.110 RESID 101 (N): C 171.920 171.920 173.951 -2.031 RESID 101 (N): CA 53.200 53.200 53.822 -0.622 RESID 101 (N): CB 37.625 37.625 39.476 -1.851 RESID 101 (N): H 7.273 7.273 9.373 -2.100 RESID 102 (N): N 115.674 115.674 116.240 -0.566 RESID 102 (N): HA 3.918 3.918 4.752 -0.834 RESID 102 (N): C 173.264 173.264 174.355 -1.091 RESID 102 (N): CA 54.039 54.039 52.810 1.229 RESID 102 (N): CB 36.982 36.982 38.003 -1.021 RESID 102 (N): H 8.197 8.197 7.882 0.315 RESID 103 (Y): N 118.775 118.775 121.334 -2.559 RESID 103 (Y): HA 4.485 4.485 4.319 0.166 RESID 103 (Y): C 175.248 175.248 174.963 0.285 RESID 103 (Y): CA 57.490 57.490 60.172 -2.682 RESID 103 (Y): CB 37.532 37.532 38.719 -1.187 RESID 103 (Y): H 7.745 7.745 7.364 0.381 RESID 104 (V): N 116.205 116.205 115.360 0.845 RESID 104 (V): HA 4.977 4.977 4.912 0.065 RESID 104 (V): C 174.361 174.361 173.670 0.691 RESID 104 (V): CA 58.251 58.251 60.162 -1.911 RESID 104 (V): CB 35.543 35.543 35.606 -0.063 RESID 104 (V): H 7.498 7.498 8.046 -0.548 RESID 105 (W): N 119.557 119.557 120.155 -0.598 RESID 105 (W): HA 4.875 4.875 5.090 -0.215 RESID 105 (W): C 175.526 175.526 176.458 -0.932 RESID 105 (W): CA 54.884 54.884 55.355 -0.471 RESID 105 (W): CB 32.539 32.539 32.674 -0.135 RESID 105 (W): H 8.926 8.926 9.024 -0.098 RESID 106 (T): N 120.480 120.480 120.198 0.282 RESID 106 (T): HA 4.966 4.966 4.769 0.197 RESID 106 (T): C 174.177 174.177 174.031 0.146 RESID 106 (T): CA 62.091 62.091 64.009 -1.918 RESID 106 (T): CB 69.649 69.649 69.086 0.563 RESID 106 (T): H 9.525 9.525 9.129 0.396 RESID 107 (L): N 127.146 127.146 130.036 -2.890 RESID 107 (L): HA 4.827 4.827 5.226 -0.399 RESID 107 (L): CA 53.709 53.709 53.455 0.254 RESID 107 (L): CB 41.523 41.523 43.800 -2.277 RESID 107 (L): H 7.591 7.591 8.964 -1.373 RESID 108 (T): N 119.928 119.928 118.601 1.327 RESID 108 (T): HA 4.411 4.411 4.986 -0.575 RESID 108 (T): C 173.319 173.319 173.194 0.125 RESID 108 (T): CA 62.243 62.243 61.775 0.468 RESID 108 (T): CB 70.138 70.138 71.855 -1.717 RESID 108 (T): H 8.141 8.141 8.457 -0.316 RESID 109 (L): N 130.557 130.557 129.182 1.375 RESID 109 (L): HA 3.545 3.545 4.113 -0.568 RESID 109 (L): C 175.217 175.217 176.212 -0.995 RESID 109 (L): CA 55.286 55.286 54.814 0.472 RESID 109 (L): CB 40.606 40.606 43.076 -2.470 RESID 109 (L): H 8.924 8.924 8.914 0.010 RESID 110 (T): N 120.160 120.160 115.062 5.098 RESID 110 (T): HA 4.911 4.911 4.703 0.208 RESID 110 (T): CA 60.141 60.141 60.706 -0.565 RESID 110 (T): CB 72.785 72.785 70.808 1.977 RESID 110 (T): H 7.677 7.677 8.453 -0.776 RESID 111 (S): HA 4.204 4.204 4.262 -0.058 RESID 111 (S): C 174.755 174.755 175.278 -0.523 RESID 111 (S): CA 60.710 60.710 59.577 1.133 RESID 111 (S): CB 62.660 62.660 62.813 -0.153 RESID 112 (G): N 107.313 107.313 107.222 0.091 RESID 112 (G): C 173.023 173.023 173.271 -0.248 RESID 112 (G): CA 44.150 44.150 45.054 -0.904 RESID 112 (G): H 8.249 8.249 7.500 0.749 RESID 113 (G): N 105.618 105.618 108.120 -2.502 RESID 113 (G): C 175.844 175.844 171.666 4.178 RESID 113 (G): CA 42.759 42.759 45.859 -3.100 RESID 113 (G): H 7.444 7.444 7.374 0.070 RESID 114 (Y): N 121.548 121.548 117.405 4.143 RESID 114 (Y): HA 4.852 4.852 5.423 -0.571 RESID 114 (Y): C 175.605 175.605 174.211 1.394 RESID 114 (Y): CA 61.263 61.263 56.847 4.416 RESID 114 (Y): CB 38.933 38.933 43.410 -4.477 RESID 114 (Y): H 9.677 9.677 8.959 0.718 RESID 115 (N): N 123.274 123.274 117.419 5.855 RESID 115 (N): HA 5.098 5.098 5.234 -0.136 RESID 115 (N): C 174.355 174.355 173.481 0.874 RESID 115 (N): CA 51.046 51.046 51.442 -0.396 RESID 115 (N): CB 40.349 40.349 42.529 -2.180 RESID 115 (N): H 9.350 9.350 9.054 0.296 RESID 116 (I): N 130.611 130.611 122.532 8.079 RESID 116 (I): HA 4.239 4.239 4.710 -0.471 RESID 116 (I): C 173.998 173.998 173.999 -0.001 RESID 116 (I): CA 62.199 62.199 60.222 1.976 RESID 116 (I): CB 37.100 37.100 39.225 -2.125 RESID 116 (I): H 9.473 9.473 8.742 0.731 RESID 117 (Q): N 121.633 121.633 125.237 -3.604 RESID 117 (Q): HA 5.935 5.935 5.000 0.935 RESID 117 (Q): C 177.902 177.902 175.923 1.979 RESID 117 (Q): CA 53.320 53.320 53.855 -0.535 RESID 117 (Q): CB 37.457 37.457 33.475 3.982 RESID 117 (Q): H 8.781 8.781 8.735 0.046 RESID 118 (D): N 116.836 116.836 120.168 -3.332 RESID 118 (D): HA 4.783 4.783 3.862 0.921 RESID 118 (D): C 178.084 178.084 176.604 1.480 RESID 118 (D): CA 54.770 54.770 56.326 -1.556 RESID 118 (D): CB 40.368 40.368 41.212 -0.844 RESID 118 (D): H 9.330 9.330 8.652 0.678 RESID 119 (G): N 111.037 111.037 107.428 3.609 RESID 119 (G): C 174.196 174.196 175.284 -1.088 RESID 119 (G): CA 46.976 46.976 45.022 1.954 RESID 119 (G): H 8.986 8.986 8.389 0.597 RESID 120 (K): N 114.809 114.809 122.614 -7.805 RESID 120 (K): HA 4.349 4.349 4.606 -0.257 RESID 120 (K): C 175.174 175.174 176.445 -1.271 RESID 120 (K): CA 55.933 55.933 54.046 1.887 RESID 120 (K): CB 32.476 32.476 32.376 0.100 RESID 120 (K): H 7.045 7.045 8.637 -1.592 RESID 121 (R): N 116.291 116.291 114.385 1.906 RESID 121 (R): HA 3.586 3.586 4.041 -0.455 RESID 121 (R): C 175.097 175.097 177.172 -2.075 RESID 121 (R): CA 58.069 58.069 57.191 0.878 RESID 121 (R): CB 26.623 26.623 27.194 -0.571 RESID 121 (R): H 7.683 7.683 7.928 -0.245 RESID 122 (T): N 113.730 113.730 109.564 4.166 RESID 122 (T): HA 4.540 4.540 4.222 0.318 RESID 122 (T): C 175.302 175.302 174.625 0.677 RESID 122 (T): CA 62.871 62.871 64.234 -1.363 RESID 122 (T): CB 71.552 71.552 69.652 1.900 RESID 122 (T): H 11.059 11.059 7.922 3.137 RESID 123 (V): N 118.350 118.350 114.688 3.662 RESID 123 (V): HA 4.810 4.810 4.591 0.219 RESID 123 (V): C 174.730 174.730 173.507 1.223 RESID 123 (V): CA 60.311 60.311 60.370 -0.059 RESID 123 (V): CB 37.082 37.082 34.925 2.157 RESID 123 (V): H 8.181 8.181 7.465 0.716 RESID 124 (S): N 113.053 113.053 113.494 -0.441 RESID 124 (S): HA 5.820 5.820 5.213 0.607 RESID 124 (S): C 175.521 175.521 173.433 2.088 RESID 124 (S): CA 58.087 58.087 56.932 1.155 RESID 124 (S): CB 67.405 67.405 66.007 1.398 RESID 124 (S): H 9.138 9.138 8.568 0.570 RESID 125 (W): N 124.900 124.900 125.208 -0.308 RESID 125 (W): HA 5.610 5.610 5.084 0.526 RESID 125 (W): C 178.114 178.114 177.425 0.689 RESID 125 (W): CA 55.474 55.474 56.148 -0.674 RESID 125 (W): CB 30.023 30.023 29.234 0.789 RESID 125 (W): H 8.843 8.843 8.329 0.514 RESID 126 (S): N 119.243 119.243 113.808 5.435 RESID 126 (S): HA 5.443 5.443 5.351 0.092 RESID 126 (S): C 171.668 171.668 172.872 -1.204 RESID 126 (S): CA 58.696 58.696 57.170 1.526 RESID 126 (S): CB 66.176 66.176 66.102 0.074 RESID 126 (S): H 9.835 9.835 9.265 0.570 RESID 127 (L): N 113.708 113.708 117.965 -4.257 RESID 127 (L): HA 5.155 5.155 4.704 0.451 RESID 127 (L): C 176.563 176.563 176.170 0.393 RESID 127 (L): CA 52.645 52.645 53.491 -0.846 RESID 127 (L): CB 43.696 43.696 45.123 -1.427 RESID 127 (L): H 6.559 6.559 8.108 -1.549 RESID 128 (N): N 121.739 121.739 117.556 4.183 RESID 128 (N): HA 4.689 4.689 4.938 -0.249 RESID 128 (N): C 175.452 175.452 175.843 -0.391 RESID 128 (N): CA 56.007 56.007 54.691 1.316 RESID 128 (N): CB 39.291 39.291 40.272 -0.981 RESID 128 (N): H 8.662 8.662 9.038 -0.376 RESID 129 (N): N 119.586 119.586 116.297 3.289 RESID 129 (N): HA 4.997 4.997 4.863 0.134 RESID 129 (N): C 175.900 175.900 174.780 1.120 RESID 129 (N): CA 54.233 54.233 53.383 0.850 RESID 129 (N): CB 41.256 41.256 41.075 0.181 RESID 129 (N): H 10.962 10.962 8.826 2.136 RESID 130 (A): N 128.292 128.292 121.984 6.308 RESID 130 (A): HA 3.570 3.570 4.000 -0.430 RESID 130 (A): C 172.620 172.620 176.411 -3.791 RESID 130 (A): CA 52.639 52.639 53.363 -0.724 RESID 130 (A): CB 16.100 16.100 17.194 -1.094 RESID 130 (A): H 10.629 10.629 8.622 2.007 RESID 131 (T): N 105.584 105.584 110.653 -5.069 RESID 131 (T): HA 4.462 4.462 4.357 0.105 RESID 131 (T): C 173.552 173.552 174.576 -1.024 RESID 131 (T): CA 58.338 58.338 61.166 -2.828 RESID 131 (T): CB 71.569 71.569 69.906 1.663 RESID 131 (T): H 7.092 7.092 7.785 -0.693 RESID 132 (A): N 121.773 121.773 122.470 -0.697 RESID 132 (A): HA 3.749 3.749 4.074 -0.325 RESID 132 (A): C 178.819 178.819 178.547 0.272 RESID 132 (A): CA 54.284 54.284 52.764 1.520 RESID 132 (A): CB 18.227 18.227 18.729 -0.502 RESID 132 (A): H 8.952 8.952 8.304 0.648 RESID 133 (G): N 113.965 113.965 111.706 2.259 RESID 133 (G): C 173.453 173.453 174.096 -0.643 RESID 133 (G): CA 45.166 45.166 44.961 0.205 RESID 133 (G): H 9.016 9.016 8.708 0.308 RESID 134 (E): N 123.460 123.460 121.097 2.363 RESID 134 (E): HA 3.958 3.958 4.359 -0.401 RESID 134 (E): C 176.120 176.120 176.079 0.041 RESID 134 (E): CA 57.399 57.399 55.746 1.653 RESID 134 (E): CB 31.385 31.385 30.975 0.410 RESID 134 (E): H 7.598 7.598 7.605 -0.007 RESID 135 (E): N 122.633 122.633 124.915 -2.282 RESID 135 (E): HA 4.311 4.311 4.185 0.126 RESID 135 (E): C 176.014 176.014 176.617 -0.603 RESID 135 (E): CA 56.182 56.182 56.875 -0.693 RESID 135 (E): CB 29.453 29.453 30.541 -1.088 RESID 135 (E): H 8.258 8.258 8.648 -0.390 RESID 136 (V): N 123.635 123.635 125.078 -1.443 RESID 136 (V): HA 3.692 3.692 3.837 -0.145 RESID 136 (V): C 173.932 173.932 175.803 -1.871 RESID 136 (V): CA 63.832 63.832 64.176 -0.344 RESID 136 (V): CB 31.864 31.864 31.887 -0.024 RESID 136 (V): H 7.267 7.267 7.738 -0.471 RESID 137 (S): N 118.950 118.950 116.888 2.062 RESID 137 (S): HA 4.887 4.887 5.242 -0.355 RESID 137 (S): C 173.780 173.780 173.098 0.682 RESID 137 (S): CA 57.895 57.895 56.073 1.822 RESID 137 (S): CB 65.027 65.027 65.632 -0.605 RESID 137 (S): H 8.454 8.454 8.696 -0.242 RESID 138 (I): N 123.511 123.511 121.729 1.782 RESID 138 (I): HA 4.248 4.248 5.084 -0.836 RESID 138 (I): C 176.142 176.142 175.195 0.947 RESID 138 (I): CA 60.850 60.850 59.569 1.281 RESID 138 (I): CB 38.595 38.595 41.820 -3.225 RESID 138 (I): H 7.915 7.915 7.951 -0.036 RESID 139 (G): N 115.638 115.638 111.587 4.051 RESID 139 (G): C 171.947 171.947 173.285 -1.338 RESID 139 (G): CA 47.086 47.086 45.435 1.651 RESID 139 (G): H 8.490 8.490 8.391 0.099 RESID 140 (A): N 128.563 128.563 121.569 6.994 RESID 140 (A): HA 4.396 4.396 4.344 0.052 RESID 140 (A): C 177.956 177.956 176.777 1.179 RESID 140 (A): CA 52.646 52.646 54.343 -1.697 RESID 140 (A): CB 19.204 19.204 18.797 0.407 RESID 140 (A): H 8.531 8.531 8.490 0.041 RESID 141 (D): N 120.886 120.886 113.181 7.705 RESID 141 (D): HA 4.598 4.598 4.594 0.004 RESID 141 (D): C 175.411 175.411 174.087 1.324 RESID 141 (D): CA 53.916 53.916 53.125 0.791 RESID 141 (D): CB 40.692 40.692 41.962 -1.270 RESID 141 (D): H 8.507 8.507 7.807 0.700 RESID 142 (A): N 125.604 125.604 121.191 4.413 RESID 142 (A): HA 4.517 4.517 4.699 -0.182 RESID 142 (A): C 177.671 177.671 178.422 -0.751 RESID 142 (A): CA 51.993 51.993 51.593 0.400 RESID 142 (A): CB 21.535 21.535 22.009 -0.474 RESID 142 (A): H 7.894 7.894 8.265 -0.371 RESID 143 (T): N 118.085 118.085 117.081 1.004 RESID 143 (T): HA 3.744 3.744 4.115 -0.371 RESID 143 (T): C 175.464 175.464 175.230 0.234 RESID 143 (T): CA 64.548 64.548 65.025 -0.477 RESID 143 (T): CB 69.305 69.305 69.105 0.200 RESID 143 (T): H 8.268 8.268 8.890 -0.622 RESID 144 (F): N 118.635 118.635 116.710 1.925 RESID 144 (F): HA 4.346 4.346 4.801 -0.455 RESID 144 (F): C 176.209 176.209 175.559 0.650 RESID 144 (F): CA 61.462 61.462 57.614 3.849 RESID 144 (F): CB 39.604 39.604 39.014 0.590 RESID 144 (F): H 8.719 8.719 7.825 0.893 RESID 145 (S): N 113.446 113.446 115.620 -2.174 RESID 145 (S): HA 4.866 4.866 4.010 0.856 RESID 145 (S): C 176.605 176.605 176.030 0.575 RESID 145 (S): CA 59.432 59.432 57.072 2.360 RESID 145 (S): CB 62.167 62.167 62.628 -0.461 RESID 145 (S): H 8.657 8.657 7.337 1.320 RESID 146 (G): N 109.277 109.277 110.697 -1.420 RESID 146 (G): C 174.293 174.293 173.571 0.722 RESID 146 (G): CA 44.940 44.940 45.246 -0.306 RESID 146 (G): H 7.467 7.467 7.569 -0.102 RESID 147 (R): N 122.863 122.863 118.128 4.735 RESID 147 (R): HA 5.441 5.441 5.087 0.354 RESID 147 (R): C 173.849 173.849 174.467 -0.618 RESID 147 (R): CA 52.227 52.227 54.860 -2.633 RESID 147 (R): CB 32.597 32.597 33.960 -1.363 RESID 147 (R): H 7.556 7.556 7.055 0.501 RESID 148 (W): N 118.465 118.465 120.765 -2.300 RESID 148 (W): HA 4.846 4.846 5.208 -0.362 RESID 148 (W): C 174.353 174.353 174.328 0.025 RESID 148 (W): CA 55.662 55.662 56.756 -1.094 RESID 148 (W): CB 31.999 31.999 33.278 -1.279 RESID 148 (W): H 8.709 8.709 9.236 -0.527 RESID 149 (V): N 125.852 125.852 118.555 7.297 RESID 149 (V): HA 4.143 4.143 4.502 -0.359 RESID 149 (V): C 173.613 173.613 173.204 0.409 RESID 149 (V): CA 61.740 61.740 59.889 1.851 RESID 149 (V): CB 32.383 32.383 35.349 -2.966 RESID 149 (V): H 9.700 9.700 8.906 0.794 RESID 150 (I): N 125.140 125.140 125.908 -0.768 RESID 150 (I): HA 4.862 4.862 4.975 -0.113 RESID 150 (I): C 175.661 175.661 174.910 0.751 RESID 150 (I): CA 60.821 60.821 59.334 1.487 RESID 150 (I): CB 38.820 38.820 39.099 -0.279 RESID 150 (I): H 7.747 7.747 7.794 -0.047 RESID 151 (E): N 126.762 126.762 128.105 -1.343 RESID 151 (E): HA 4.880 4.880 4.816 0.064 RESID 151 (E): C 174.424 174.424 174.862 -0.438 RESID 151 (E): CA 54.796 54.796 54.083 0.713 RESID 151 (E): CB 34.251 34.251 34.031 0.220 RESID 151 (E): H 8.892 8.892 8.897 -0.005 RESID 152 (K): N 126.299 126.299 123.106 3.193 RESID 152 (K): HA 3.861 3.861 3.707 0.154 RESID 152 (K): C 176.282 176.282 176.703 -0.421 RESID 152 (K): CA 57.505 57.505 56.793 0.712 RESID 152 (K): CB 33.336 33.336 32.533 0.803 RESID 152 (K): H 8.640 8.640 8.436 0.204 N HA C CA CB H RESID 8 (H): ----- 0.014 ----- 0.057 -0.353 ----- RESID 9 (H): ----- 0.466 ----- -0.525 -0.562 ----- RESID 10 (H): 1.258 0.363 -0.543 -0.975 0.268 1.254 RESID 11 (S): 2.780 0.050 -0.109 -0.301 -0.168 0.698 RESID 12 (G): -0.054 ----- 1.566 0.878 ----- -0.395 RESID 13 (D): 1.916 -0.749 1.147 1.002 -1.720 -0.535 RESID 14 (S): 1.937 -0.301 ----- -0.654 -0.869 -0.468 RESID 15 (P): ----- -0.145 0.430 0.336 -0.333 ----- RESID 16 (A): 2.960 -0.152 1.871 0.394 0.025 -0.357 RESID 17 (V): 2.182 -0.052 2.117 -0.181 -2.719 0.523 RESID 18 (T): -2.179 -0.054 0.188 -0.562 1.309 -0.395 RESID 19 (L): 3.025 0.021 -0.856 0.055 1.239 0.144 RESID 20 (S): -0.197 0.124 0.762 -0.419 0.761 -0.444 RESID 21 (A): 2.234 -0.272 0.235 1.573 -0.362 0.480 RESID 22 (G): -1.547 ----- -1.484 0.120 ----- -0.622 RESID 23 (N): 0.535 0.200 0.652 -0.801 -0.727 -0.327 RESID 24 (Y): -0.754 0.099 1.231 0.848 0.146 0.894 RESID 25 (I): 2.611 0.023 1.011 0.976 -0.832 -0.096 RESID 26 (I): 1.556 -0.287 -0.126 0.427 0.802 0.592 RESID 27 (Y): -2.545 0.631 0.633 -0.277 0.688 0.308 RESID 28 (N): 2.409 -0.367 -1.997 2.695 1.697 -0.016 RESID 29 (R): -5.119 -0.227 -3.784 1.583 0.784 -0.526 RESID 30 (V): 0.351 0.096 0.271 -1.202 -1.971 1.211 RESID 31 (L): 10.083 0.486 2.818 -1.980 3.737 1.204 RESID 32 (S): 1.161 0.581 ----- 0.297 -1.974 0.751 RESID 33 (P): ----- -0.555 -2.531 0.311 0.505 ----- RESID 34 (R): -8.691 0.252 0.047 -1.388 0.411 -0.684 RESID 35 (G): 3.943 ----- -0.748 2.287 ----- 0.949 RESID 36 (E): -2.184 -0.303 1.251 1.066 -3.061 -0.459 RESID 37 (K): 3.164 0.307 0.535 -0.803 1.026 0.048 RESID 38 (L): 0.209 -0.670 -0.630 -0.209 -1.473 1.511 RESID 39 (A): -0.364 -0.022 2.508 -0.022 0.731 0.200 RESID 40 (L): 2.469 -0.158 1.861 0.818 0.475 0.889 RESID 41 (T): 1.185 -0.261 -0.847 1.844 1.524 0.705 RESID 42 (Y): 0.637 0.439 ----- -4.215 0.419 0.366 RESID 43 (P): ----- 0.062 ----- 0.519 -0.079 ----- RESID 44 (G): 6.975 ----- -1.707 0.830 ----- 1.074 RESID 45 (R): -2.922 0.041 1.346 -0.353 1.260 -0.884 RESID 46 (Q): 0.320 -0.026 0.592 1.335 1.026 0.203 RESID 47 (R): -3.024 -0.523 -1.109 1.847 2.029 0.762 RESID 48 (T): -0.597 0.195 ----- 0.243 1.125 0.504 RESID 49 (P): ----- -0.187 -0.672 0.891 0.494 ----- RESID 50 (V): 0.478 -0.290 -1.258 2.445 -2.047 -0.499 RESID 51 (T): -6.458 0.488 2.118 -1.707 1.069 -1.229 RESID 52 (V): -13.325 0.449 1.686 -1.440 -0.334 -0.522 RESID 53 (S): -7.197 -0.347 ----- 1.036 -1.090 -0.266 RESID 54 (P): ----- 0.122 1.331 0.513 -0.069 ----- RESID 55 (L): 4.070 0.302 2.263 0.062 1.302 0.259 RESID 56 (D): 0.937 -0.072 0.865 -0.454 -2.448 0.271 RESID 57 (G): 0.627 ----- 0.242 1.104 ----- -0.290 RESID 58 (S): 1.118 -0.162 1.009 1.447 0.402 0.435 RESID 59 (S): -2.280 -0.082 0.566 1.046 0.232 0.103 RESID 60 (E): -2.356 0.152 0.070 1.496 -1.227 1.130 RESID 61 (Q): 2.908 0.199 -2.035 -0.991 -2.176 -0.070 RESID 62 (A): 0.268 0.486 1.479 0.131 -0.779 0.440 RESID 63 (W): 3.953 -0.409 -0.950 -0.075 -1.721 0.506 RESID 64 (I): 3.315 -0.292 2.850 0.503 -1.124 0.845 RESID 65 (L): 3.673 -0.040 2.583 0.578 -3.825 0.126 RESID 66 (R): -4.954 -0.022 0.816 0.491 -1.363 -0.108 RESID 67 (S): 1.739 -0.224 0.931 -0.469 -0.630 -0.149 RESID 68 (Y): 3.701 -0.193 -0.110 0.983 -1.935 -0.064 RESID 69 (D): -2.875 -0.192 -0.026 -0.754 -0.706 -0.526 RESID 70 (S): 3.304 0.163 0.776 -1.113 -0.392 -0.065 RESID 71 (N): 0.339 -0.023 0.190 0.345 0.296 -0.285 RESID 72 (S): -0.788 -0.142 0.043 -0.292 -0.745 -0.234 RESID 73 (N): -1.572 0.144 -0.440 -0.081 0.177 -0.110 RESID 74 (T): -5.370 0.536 2.934 -1.919 2.031 -0.028 RESID 75 (W): 0.848 -0.115 -0.241 1.431 -0.129 0.339 RESID 76 (T): -4.646 0.062 0.302 -1.101 1.468 -0.023 RESID 77 (I): -2.564 -0.123 1.030 2.074 0.571 0.854 RESID 78 (S): 1.312 0.366 ----- -0.308 -0.662 0.548 RESID 79 (P): ----- -0.411 1.605 0.480 -1.790 ----- RESID 80 (V): 0.917 -0.144 0.363 1.012 0.084 -0.764 RESID 81 (G): -1.138 ----- 0.290 -0.268 ----- 0.648 RESID 82 (S): -4.252 -0.238 ----- -0.298 -1.753 -0.163 RESID 83 (P): ----- -0.277 0.256 0.916 0.952 ----- RESID 84 (N): 0.637 0.285 0.609 -1.073 0.171 0.008 RESID 85 (S): 1.230 -0.252 0.728 1.430 -1.999 0.044 RESID 86 (Q): 0.460 -0.075 ----- 0.101 0.176 0.214 RESID 87 (I): 0.111 -0.593 0.443 4.473 -0.489 0.657 RESID 88 (G): 3.390 ----- -0.360 -0.821 ----- 0.720 RESID 89 (W): 0.967 -0.790 1.157 0.207 -2.363 0.013 RESID 90 (G): 5.458 ----- 1.273 0.558 ----- 0.720 RESID 91 (A): 1.693 0.076 -0.405 0.007 -0.341 0.209 RESID 92 (G): -3.889 ----- -0.206 0.519 ----- 0.163 RESID 93 (N): -2.004 -0.296 -0.991 0.765 -0.900 0.326 RESID 94 (V): -6.008 0.561 ----- -1.062 -1.994 -0.504 RESID 95 (P): ----- -0.025 0.159 -1.385 -0.957 ----- RESID 96 (V): -1.972 -0.217 -1.575 -0.260 1.381 -0.635 RESID 97 (V): -1.757 0.078 -0.383 -0.259 -0.122 0.608 RESID 98 (L): 1.204 0.048 ----- 1.524 1.107 0.231 RESID 99 (P): ----- -0.028 ----- 0.379 -0.892 ----- RESID 100 (P): ----- -0.561 1.470 0.833 -0.116 ----- RESID 101 (N): -6.779 -0.110 -2.031 -0.622 -1.851 -2.100 RESID 102 (N): -0.566 -0.834 -1.091 1.229 -1.021 0.315 RESID 103 (Y): -2.559 0.166 0.285 -2.682 -1.187 0.381 RESID 104 (V): 0.845 0.065 0.691 -1.911 -0.063 -0.548 RESID 105 (W): -0.598 -0.215 -0.932 -0.471 -0.135 -0.098 RESID 106 (T): 0.282 0.197 0.146 -1.918 0.563 0.396 RESID 107 (L): -2.890 -0.399 ----- 0.254 -2.277 -1.373 RESID 108 (T): 1.327 -0.575 0.125 0.468 -1.717 -0.316 RESID 109 (L): 1.375 -0.568 -0.995 0.472 -2.470 0.010 RESID 110 (T): 5.098 0.208 ----- -0.565 1.977 -0.776 RESID 111 (S): ----- -0.058 -0.523 1.133 -0.153 ----- RESID 112 (G): 0.091 ----- -0.248 -0.904 ----- 0.749 RESID 113 (G): -2.502 ----- 4.178 -3.100 ----- 0.070 RESID 114 (Y): 4.143 -0.571 1.394 4.416 -4.477 0.718 RESID 115 (N): 5.855 -0.136 0.874 -0.396 -2.180 0.296 RESID 116 (I): 8.079 -0.471 -0.001 1.976 -2.125 0.731 RESID 117 (Q): -3.604 0.935 1.979 -0.535 3.982 0.046 RESID 118 (D): -3.332 0.921 1.480 -1.556 -0.844 0.678 RESID 119 (G): 3.609 ----- -1.088 1.954 ----- 0.597 RESID 120 (K): -7.805 -0.257 -1.271 1.887 0.100 -1.592 RESID 121 (R): 1.906 -0.455 -2.075 0.878 -0.571 -0.245 RESID 122 (T): 4.166 0.318 0.677 -1.363 1.900 3.137 RESID 123 (V): 3.662 0.219 1.223 -0.059 2.157 0.716 RESID 124 (S): -0.441 0.607 2.088 1.155 1.398 0.570 RESID 125 (W): -0.308 0.526 0.689 -0.674 0.789 0.514 RESID 126 (S): 5.435 0.092 -1.204 1.526 0.074 0.570 RESID 127 (L): -4.257 0.451 0.393 -0.846 -1.427 -1.549 RESID 128 (N): 4.183 -0.249 -0.391 1.316 -0.981 -0.376 RESID 129 (N): 3.289 0.134 1.120 0.850 0.181 2.136 RESID 130 (A): 6.308 -0.430 -3.791 -0.724 -1.094 2.007 RESID 131 (T): -5.069 0.105 -1.024 -2.828 1.663 -0.693 RESID 132 (A): -0.697 -0.325 0.272 1.520 -0.502 0.648 RESID 133 (G): 2.259 ----- -0.643 0.205 ----- 0.308 RESID 134 (E): 2.363 -0.401 0.041 1.653 0.410 -0.007 RESID 135 (E): -2.282 0.126 -0.603 -0.693 -1.088 -0.390 RESID 136 (V): -1.443 -0.145 -1.871 -0.344 -0.024 -0.471 RESID 137 (S): 2.062 -0.355 0.682 1.822 -0.605 -0.242 RESID 138 (I): 1.782 -0.836 0.947 1.281 -3.225 -0.036 RESID 139 (G): 4.051 ----- -1.338 1.651 ----- 0.099 RESID 140 (A): 6.994 0.052 1.179 -1.697 0.407 0.041 RESID 141 (D): 7.705 0.004 1.324 0.791 -1.270 0.700 RESID 142 (A): 4.413 -0.182 -0.751 0.400 -0.474 -0.371 RESID 143 (T): 1.004 -0.371 0.234 -0.477 0.200 -0.622 RESID 144 (F): 1.925 -0.455 0.650 3.849 0.590 0.893 RESID 145 (S): -2.174 0.856 0.575 2.360 -0.461 1.320 RESID 146 (G): -1.420 ----- 0.722 -0.306 ----- -0.102 RESID 147 (R): 4.735 0.354 -0.618 -2.633 -1.363 0.501 RESID 148 (W): -2.300 -0.362 0.025 -1.094 -1.279 -0.527 RESID 149 (V): 7.297 -0.359 0.409 1.851 -2.966 0.794 RESID 150 (I): -0.768 -0.113 0.751 1.487 -0.279 -0.047 RESID 151 (E): -1.343 0.064 -0.438 0.713 0.220 -0.005 RESID 152 (K): 3.193 0.154 -0.421 0.712 0.803 0.204 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 132 Average Difference: -0.419 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 162 Average Difference: 0.014 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 129 Average Difference: -0.242 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 146 Average Difference: -0.208 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 130 Average Difference: 0.316 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 132 Average Difference: -0.156 +/- 0.710 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 45.084 -1.790 RESID 8 (H): HA 4.622 4.622 4.550 0.072 RESID 8 (H): CA 55.661 55.661 55.637 0.024 RESID 8 (H): CB 29.880 29.880 31.645 -1.765 RESID 9 (H): HA 4.646 4.646 4.607 0.039 RESID 9 (H): CA 55.684 55.684 55.768 -0.084 RESID 9 (H): CB 29.831 29.831 31.564 -1.733 RESID 10 (H): N 120.811 120.811 119.019 1.792 RESID 10 (H): HA 4.680 4.680 4.342 0.338 RESID 10 (H): C 174.875 174.875 175.562 -0.687 RESID 10 (H): CA 55.746 55.746 58.549 -2.803 RESID 10 (H): CB 29.889 29.889 28.942 0.947 RESID 10 (H): H 8.583 8.583 8.076 0.507 RESID 11 (S): N 118.009 118.009 113.670 4.339 RESID 11 (S): HA 4.424 4.424 4.681 -0.257 RESID 11 (S): C 174.962 174.962 174.039 0.923 RESID 11 (S): CA 58.660 58.660 58.578 0.082 RESID 11 (S): CB 63.822 63.822 64.713 -0.891 RESID 11 (S): H 8.438 8.438 8.094 0.344 RESID 12 (G): N 111.011 111.011 110.677 0.334 RESID 12 (G): C 173.907 173.907 173.398 0.509 RESID 12 (G): CA 45.421 45.421 45.743 -0.322 RESID 12 (G): H 8.433 8.433 8.013 0.420 RESID 13 (D): N 120.291 120.291 119.183 1.108 RESID 13 (D): HA 4.662 4.662 4.940 -0.278 RESID 13 (D): C 176.115 176.115 173.952 2.163 RESID 13 (D): CA 54.303 54.303 53.105 1.198 RESID 13 (D): CB 41.465 41.465 43.497 -2.032 RESID 13 (D): H 8.153 8.153 7.648 0.505 RESID 14 (S): N 116.987 116.987 116.911 0.076 RESID 14 (S): HA 4.754 4.754 4.895 -0.141 RESID 14 (S): CA 56.469 56.469 56.446 0.023 RESID 14 (S): CB 63.553 63.553 64.700 -1.147 RESID 14 (S): H 8.210 8.210 8.114 0.096 RESID 15 (P): HA 4.442 4.442 4.398 0.044 RESID 15 (P): C 176.424 176.424 175.967 0.457 RESID 15 (P): CA 63.233 63.233 63.090 0.143 RESID 15 (P): CB 32.148 32.148 31.933 0.215 RESID 16 (A): N 124.219 124.219 123.694 0.525 RESID 16 (A): HA 4.350 4.350 4.504 -0.154 RESID 16 (A): C 177.552 177.552 177.048 0.504 RESID 16 (A): CA 52.433 52.433 51.800 0.633 RESID 16 (A): CB 19.319 19.319 19.301 0.018 RESID 16 (A): H 8.284 8.284 8.330 -0.046 RESID 17 (V): N 119.504 119.504 119.002 0.502 RESID 17 (V): HA 4.249 4.249 4.120 0.129 RESID 17 (V): C 176.322 176.322 175.705 0.617 RESID 17 (V): CA 62.278 62.278 62.724 -0.446 RESID 17 (V): CB 32.957 32.957 32.816 0.141 RESID 17 (V): H 8.046 8.046 7.425 0.621 RESID 18 (T): N 118.186 118.186 118.132 0.054 RESID 18 (T): HA 4.473 4.473 4.548 -0.075 RESID 18 (T): C 174.248 174.248 174.375 -0.127 RESID 18 (T): CA 61.565 61.565 61.556 0.009 RESID 18 (T): CB 70.165 70.165 69.228 0.937 RESID 18 (T): H 8.276 8.276 8.455 -0.179 RESID 19 (L): N 125.265 125.265 119.714 5.551 RESID 19 (L): HA 4.293 4.293 3.982 0.311 RESID 19 (L): C 175.689 175.689 175.472 0.217 RESID 19 (L): CA 55.427 55.427 55.579 -0.152 RESID 19 (L): CB 43.279 43.279 41.198 2.081 RESID 19 (L): H 8.091 8.091 8.277 -0.186 RESID 20 (S): N 114.622 114.622 113.908 0.714 RESID 20 (S): HA 4.947 4.947 4.884 0.063 RESID 20 (S): C 174.220 174.220 172.752 1.468 RESID 20 (S): CA 56.583 56.583 57.355 -0.772 RESID 20 (S): CB 65.653 65.653 64.771 0.882 RESID 20 (S): H 7.316 7.316 7.987 -0.671 RESID 21 (A): N 125.517 125.517 123.635 1.882 RESID 21 (A): HA 4.668 4.668 4.939 -0.271 RESID 21 (A): C 177.960 177.960 177.208 0.752 RESID 21 (A): CA 54.010 54.010 52.511 1.499 RESID 21 (A): CB 19.225 19.225 19.453 -0.228 RESID 21 (A): H 8.993 8.993 8.471 0.522 RESID 22 (G): N 109.543 109.543 112.448 -2.905 RESID 22 (G): C 170.422 170.422 172.035 -1.613 RESID 22 (G): CA 45.381 45.381 45.066 0.315 RESID 22 (G): H 8.411 8.411 8.963 -0.552 RESID 23 (N): N 119.649 119.649 119.877 -0.228 RESID 23 (N): HA 5.887 5.887 5.727 0.160 RESID 23 (N): C 175.207 175.207 174.632 0.575 RESID 23 (N): CA 51.821 51.821 52.744 -0.923 RESID 23 (N): CB 38.755 38.755 39.886 -1.131 RESID 23 (N): H 8.092 8.092 8.385 -0.293 RESID 24 (Y): N 120.889 120.889 121.668 -0.779 RESID 24 (Y): HA 5.255 5.255 5.154 0.101 RESID 24 (Y): C 175.667 175.667 174.418 1.249 RESID 24 (Y): CA 58.113 58.113 57.276 0.837 RESID 24 (Y): CB 43.826 43.826 43.693 0.133 RESID 24 (Y): H 9.914 9.914 9.060 0.854 RESID 25 (I): N 115.978 115.978 113.355 2.623 RESID 25 (I): HA 5.086 5.086 5.053 0.033 RESID 25 (I): C 175.200 175.200 174.236 0.964 RESID 25 (I): CA 60.545 60.545 59.500 1.045 RESID 25 (I): CB 41.122 41.122 42.054 -0.932 RESID 25 (I): H 9.216 9.216 9.303 -0.087 RESID 26 (I): N 123.957 123.957 121.951 2.006 RESID 26 (I): HA 4.976 4.976 5.286 -0.310 RESID 26 (I): C 174.810 174.810 174.974 -0.164 RESID 26 (I): CA 60.609 60.609 60.154 0.455 RESID 26 (I): CB 41.122 41.122 40.515 0.607 RESID 26 (I): H 9.559 9.559 9.047 0.512 RESID 27 (Y): N 121.371 121.371 123.713 -2.342 RESID 27 (Y): HA 6.190 6.190 5.568 0.622 RESID 27 (Y): C 173.963 173.963 173.269 0.694 RESID 27 (Y): CA 54.669 54.669 55.106 -0.437 RESID 27 (Y): CB 41.698 41.698 40.931 0.767 RESID 27 (Y): H 9.378 9.378 9.112 0.266 RESID 28 (N): N 121.991 121.991 119.461 2.530 RESID 28 (N): HA 3.768 3.768 4.271 -0.503 RESID 28 (N): C 174.352 174.352 176.491 -2.139 RESID 28 (N): CA 55.120 55.120 52.352 2.768 RESID 28 (N): CB 41.446 41.446 39.963 1.483 RESID 28 (N): H 8.466 8.466 8.469 -0.003 RESID 29 (R): N 121.103 121.103 126.056 -4.953 RESID 29 (R): HA 3.861 3.861 4.101 -0.240 RESID 29 (R): C 173.635 173.635 177.555 -3.920 RESID 29 (R): CA 59.293 59.293 57.612 1.681 RESID 29 (R): CB 30.399 30.399 29.639 0.760 RESID 29 (R): H 7.756 7.756 8.303 -0.547 RESID 30 (V): N 118.412 118.412 117.582 0.830 RESID 30 (V): HA 3.944 3.944 3.809 0.135 RESID 30 (V): C 176.199 176.199 175.995 0.204 RESID 30 (V): CA 62.577 62.577 63.806 -1.229 RESID 30 (V): CB 30.222 30.222 32.343 -2.121 RESID 30 (V): H 8.976 8.976 7.813 1.163 RESID 31 (L): N 125.418 125.418 116.228 9.190 RESID 31 (L): HA 4.485 4.485 4.049 0.436 RESID 31 (L): C 179.123 179.123 175.950 3.173 RESID 31 (L): CA 54.025 54.025 55.802 -1.777 RESID 31 (L): CB 45.581 45.581 41.841 3.740 RESID 31 (L): H 8.856 8.856 7.537 1.319 RESID 32 (S): N 116.890 116.890 115.983 0.907 RESID 32 (S): HA 5.365 5.365 4.780 0.585 RESID 32 (S): CA 57.269 57.269 55.952 1.317 RESID 32 (S): CB 62.213 62.213 64.322 -2.109 RESID 32 (S): H 9.307 9.307 8.389 0.918 RESID 33 (P): HA 3.880 3.880 4.355 -0.475 RESID 33 (P): C 175.137 175.137 177.625 -2.488 RESID 33 (P): CA 65.285 65.285 64.533 0.752 RESID 33 (P): CB 32.031 32.031 31.686 0.345 RESID 34 (R): N 110.279 110.279 118.682 -8.403 RESID 34 (R): HA 4.492 4.492 4.249 0.243 RESID 34 (R): C 176.844 176.844 177.167 -0.323 RESID 34 (R): CA 54.436 54.436 55.864 -1.427 RESID 34 (R): CB 30.584 30.584 30.442 0.142 RESID 34 (R): H 7.257 7.257 7.797 -0.540 RESID 35 (G): N 110.288 110.288 105.792 4.496 RESID 35 (G): C 173.336 173.336 173.768 -0.432 RESID 35 (G): CA 47.030 47.030 44.842 2.188 RESID 35 (G): H 8.589 8.589 7.904 0.685 RESID 36 (E): N 116.838 116.838 119.129 -2.291 RESID 36 (E): HA 4.348 4.348 4.662 -0.314 RESID 36 (E): C 176.915 176.915 174.959 1.956 RESID 36 (E): CA 54.907 54.907 53.750 1.157 RESID 36 (E): CB 30.415 30.415 32.459 -2.043 RESID 36 (E): H 7.769 7.769 7.668 0.101 RESID 37 (K): N 123.775 123.775 122.675 1.100 RESID 37 (K): HA 4.423 4.423 4.138 0.285 RESID 37 (K): C 176.067 176.067 175.527 0.540 RESID 37 (K): CA 56.901 56.901 57.787 -0.886 RESID 37 (K): CB 33.674 33.674 32.556 1.117 RESID 37 (K): H 8.667 8.667 8.740 -0.073 RESID 38 (L): N 126.658 126.658 127.207 -0.549 RESID 38 (L): HA 4.227 4.227 4.738 -0.511 RESID 38 (L): C 174.332 174.332 175.182 -0.850 RESID 38 (L): CA 53.343 53.343 53.533 -0.190 RESID 38 (L): CB 41.651 41.651 42.324 -0.673 RESID 38 (L): H 10.455 10.455 8.991 1.464 RESID 39 (A): N 127.018 127.018 127.891 -0.873 RESID 39 (A): HA 5.229 5.229 5.141 0.088 RESID 39 (A): C 178.694 178.694 176.322 2.372 RESID 39 (A): CA 50.225 50.225 50.630 -0.405 RESID 39 (A): CB 21.349 21.349 20.490 0.859 RESID 39 (A): H 8.773 8.773 8.803 -0.030 RESID 40 (L): N 126.771 126.771 124.987 1.784 RESID 40 (L): HA 4.354 4.354 4.436 -0.082 RESID 40 (L): C 178.309 178.309 176.252 2.057 RESID 40 (L): CA 56.845 56.845 55.377 1.468 RESID 40 (L): CB 43.323 43.323 41.609 1.714 RESID 40 (L): H 9.665 9.665 8.929 0.736 RESID 41 (T): N 126.578 126.578 125.562 1.016 RESID 41 (T): HA 4.916 4.916 5.207 -0.291 RESID 41 (T): C 172.547 172.547 173.443 -0.896 RESID 41 (T): CA 63.253 63.253 61.410 1.843 RESID 41 (T): CB 71.832 71.832 70.882 0.950 RESID 41 (T): H 9.802 9.802 9.140 0.662 RESID 42 (Y): N 130.506 130.506 129.896 0.610 RESID 42 (Y): HA 5.102 5.102 4.588 0.514 RESID 42 (Y): CA 53.986 53.986 57.405 -3.419 RESID 42 (Y): CB 39.155 39.155 39.448 -0.293 RESID 42 (Y): H 9.428 9.428 8.932 0.496 RESID 43 (P): HA 4.490 4.490 4.389 0.101 RESID 43 (P): CA 63.573 63.573 62.955 0.619 RESID 43 (P): CB 32.644 32.644 32.749 -0.105 RESID 44 (G): N 113.736 113.736 106.354 7.382 RESID 44 (G): C 171.790 171.790 173.203 -1.413 RESID 44 (G): CA 45.716 45.716 44.882 0.834 RESID 44 (G): H 8.337 8.337 7.308 1.029 RESID 45 (R): N 113.899 113.899 116.447 -2.548 RESID 45 (R): HA 4.576 4.576 4.521 0.056 RESID 45 (R): C 175.151 175.151 173.757 1.394 RESID 45 (R): CA 54.165 54.165 54.017 0.148 RESID 45 (R): CB 33.219 33.219 31.857 1.362 RESID 45 (R): H 6.463 6.463 7.267 -0.804 RESID 46 (Q): N 119.000 119.000 118.685 0.315 RESID 46 (Q): HA 4.449 4.449 4.515 -0.066 RESID 46 (Q): C 177.282 177.282 176.593 0.689 RESID 46 (Q): CA 56.613 56.613 55.035 1.578 RESID 46 (Q): CB 30.496 30.496 29.398 1.098 RESID 46 (Q): H 8.683 8.683 8.472 0.211 RESID 47 (R): N 113.526 113.526 119.817 -6.291 RESID 47 (R): HA 3.530 3.530 4.084 -0.554 RESID 47 (R): C 174.130 174.130 174.868 -0.738 RESID 47 (R): CA 58.816 58.816 57.245 1.571 RESID 47 (R): CB 29.070 29.070 28.605 0.465 RESID 47 (R): H 9.677 9.677 8.531 1.146 RESID 48 (T): N 114.672 114.672 115.175 -0.503 RESID 48 (T): HA 4.938 4.938 4.695 0.243 RESID 48 (T): CA 59.987 59.987 60.329 -0.342 RESID 48 (T): CB 71.947 71.947 71.211 0.736 RESID 48 (T): H 8.104 8.104 7.625 0.479 RESID 49 (P): HA 4.368 4.368 4.521 -0.153 RESID 49 (P): C 175.651 175.651 176.240 -0.589 RESID 49 (P): CA 64.181 64.181 63.306 0.875 RESID 49 (P): CB 32.697 32.697 32.347 0.350 RESID 50 (V): N 122.562 122.562 119.821 2.741 RESID 50 (V): HA 3.947 3.947 4.189 -0.242 RESID 50 (V): C 174.493 174.493 175.279 -0.786 RESID 50 (V): CA 63.811 63.811 60.843 2.969 RESID 50 (V): CB 32.168 32.168 35.028 -2.860 RESID 50 (V): H 8.123 8.123 8.053 0.070 RESID 51 (T): N 113.549 113.549 119.287 -5.738 RESID 51 (T): HA 5.372 5.372 5.068 0.304 RESID 51 (T): C 174.841 174.841 172.826 2.015 RESID 51 (T): CA 59.196 59.196 60.713 -1.517 RESID 51 (T): CB 72.703 72.703 71.799 0.905 RESID 51 (T): H 7.057 7.057 8.090 -1.033 RESID 52 (V): N 107.374 107.374 117.325 -9.951 RESID 52 (V): HA 5.514 5.514 5.354 0.160 RESID 52 (V): C 175.697 175.697 173.766 1.931 RESID 52 (V): CA 58.472 58.472 59.748 -1.276 RESID 52 (V): CB 34.774 34.774 35.130 -0.356 RESID 52 (V): H 8.062 8.062 8.648 -0.586 RESID 53 (S): N 114.662 114.662 118.732 -4.070 RESID 53 (S): HA 4.690 4.690 4.960 -0.270 RESID 53 (S): CA 56.828 56.828 55.672 1.156 RESID 53 (S): CB 64.789 64.789 65.831 -1.042 RESID 53 (S): H 8.681 8.681 8.991 -0.310 RESID 54 (P): HA 4.776 4.776 4.510 0.266 RESID 54 (P): C 177.724 177.724 176.323 1.401 RESID 54 (P): CA 63.425 63.425 63.318 0.107 RESID 54 (P): CB 32.097 32.097 32.071 0.026 RESID 55 (L): N 128.655 128.655 125.350 3.305 RESID 55 (L): HA 4.527 4.527 4.196 0.331 RESID 55 (L): C 178.696 178.696 176.059 2.637 RESID 55 (L): CA 56.246 56.246 56.106 0.140 RESID 55 (L): CB 43.606 43.606 42.177 1.429 RESID 55 (L): H 8.675 8.675 8.461 0.214 RESID 56 (D): N 126.651 126.651 125.953 0.698 RESID 56 (D): HA 4.709 4.709 4.787 -0.078 RESID 56 (D): C 177.729 177.729 176.828 0.901 RESID 56 (D): CA 53.623 53.623 54.191 -0.568 RESID 56 (D): CB 41.632 41.632 44.156 -2.524 RESID 56 (D): H 9.683 9.683 9.333 0.350 RESID 57 (G): N 109.299 109.299 108.681 0.618 RESID 57 (G): C 174.558 174.558 174.275 0.283 RESID 57 (G): CA 45.955 45.955 44.828 1.127 RESID 57 (G): H 8.157 8.157 8.547 -0.390 RESID 58 (S): N 116.740 116.740 115.357 1.383 RESID 58 (S): HA 4.288 4.288 4.492 -0.204 RESID 58 (S): C 177.252 177.252 176.003 1.249 RESID 58 (S): CA 58.737 58.737 57.223 1.514 RESID 58 (S): CB 64.576 64.576 64.154 0.421 RESID 58 (S): H 8.328 8.328 7.995 0.333 RESID 59 (S): N 119.768 119.768 118.954 0.814 RESID 59 (S): HA 4.046 4.046 4.196 -0.150 RESID 59 (S): C 176.671 176.671 175.065 1.606 RESID 59 (S): CA 61.691 61.691 60.147 1.544 RESID 59 (S): CB 63.154 63.154 63.023 0.131 RESID 59 (S): H 9.020 9.020 8.803 0.217 RESID 60 (E): N 119.133 119.133 120.077 -0.944 RESID 60 (E): HA 4.186 4.186 4.084 0.102 RESID 60 (E): C 177.435 177.435 177.487 -0.052 RESID 60 (E): CA 60.033 60.033 58.220 1.813 RESID 60 (E): CB 28.226 28.226 29.320 -1.094 RESID 60 (E): H 8.832 8.832 7.634 1.198 RESID 61 (Q): N 118.818 118.818 117.883 0.935 RESID 61 (Q): HA 5.177 5.177 4.814 0.363 RESID 61 (Q): C 173.254 173.254 175.021 -1.767 RESID 61 (Q): CA 54.373 54.373 55.700 -1.327 RESID 61 (Q): CB 27.922 27.922 29.980 -2.058 RESID 61 (Q): H 7.648 7.648 7.505 0.143 RESID 62 (A): N 122.562 122.562 122.051 0.511 RESID 62 (A): HA 5.064 5.064 4.559 0.505 RESID 62 (A): C 176.637 176.637 175.225 1.412 RESID 62 (A): CA 51.179 51.179 50.881 0.298 RESID 62 (A): CB 20.595 20.595 21.489 -0.894 RESID 62 (A): H 7.315 7.315 6.767 0.548 RESID 63 (W): N 124.787 124.787 120.238 4.549 RESID 63 (W): HA 4.964 4.964 5.329 -0.365 RESID 63 (W): C 174.351 174.351 175.285 -0.934 RESID 63 (W): CA 55.902 55.902 56.053 -0.151 RESID 63 (W): CB 32.117 32.117 34.031 -1.914 RESID 63 (W): H 9.544 9.544 9.066 0.478 RESID 64 (I): N 122.482 122.482 119.391 3.091 RESID 64 (I): HA 4.694 4.694 4.974 -0.280 RESID 64 (I): C 177.078 177.078 174.223 2.855 RESID 64 (I): CA 61.031 61.031 60.558 0.473 RESID 64 (I): CB 40.369 40.369 41.167 -0.798 RESID 64 (I): H 10.235 10.235 9.403 0.832 RESID 65 (L): N 132.183 132.183 128.756 3.427 RESID 65 (L): HA 5.465 5.465 5.523 -0.058 RESID 65 (L): C 177.048 177.048 174.494 2.554 RESID 65 (L): CA 54.349 54.349 53.690 0.659 RESID 65 (L): CB 42.344 42.344 46.136 -3.792 RESID 65 (L): H 9.432 9.432 9.334 0.098 RESID 66 (R): N 120.807 120.807 125.768 -4.961 RESID 66 (R): HA 4.888 4.888 4.926 -0.038 RESID 66 (R): C 175.275 175.275 174.439 0.836 RESID 66 (R): CA 55.055 55.055 54.505 0.549 RESID 66 (R): CB 32.991 32.991 34.431 -1.440 RESID 66 (R): H 8.491 8.491 8.587 -0.096 RESID 67 (S): N 119.709 119.709 116.699 3.010 RESID 67 (S): HA 3.186 3.186 3.430 -0.244 RESID 67 (S): C 174.508 174.508 173.438 1.070 RESID 67 (S): CA 58.521 58.521 59.072 -0.551 RESID 67 (S): CB 62.590 62.590 63.433 -0.843 RESID 67 (S): H 8.557 8.557 8.711 -0.154 RESID 68 (Y): N 131.011 131.011 127.495 3.516 RESID 68 (Y): HA 4.448 4.448 4.540 -0.092 RESID 68 (Y): C 174.687 174.687 174.964 -0.277 RESID 68 (Y): CA 59.765 59.765 59.487 0.278 RESID 68 (Y): CB 38.988 38.988 41.140 -2.152 RESID 68 (Y): H 8.531 8.531 8.493 0.038 RESID 69 (D): N 117.066 117.066 119.959 -2.893 RESID 69 (D): HA 4.625 4.625 4.846 -0.221 RESID 69 (D): C 176.455 176.455 176.303 0.152 RESID 69 (D): CA 53.091 53.091 53.949 -0.858 RESID 69 (D): CB 42.147 42.147 42.944 -0.797 RESID 69 (D): H 7.122 7.122 7.617 -0.495 RESID 70 (S): N 122.869 122.869 120.197 2.672 RESID 70 (S): HA 4.270 4.270 4.073 0.197 RESID 70 (S): C 177.010 177.010 176.075 0.935 RESID 70 (S): CA 60.837 60.837 61.331 -0.494 RESID 70 (S): CB 62.722 62.722 63.247 -0.525 RESID 70 (S): H 8.757 8.757 8.799 -0.042 RESID 71 (N): N 119.873 119.873 118.984 0.889 RESID 71 (N): HA 4.571 4.571 4.589 -0.018 RESID 71 (N): C 176.226 176.226 176.009 0.217 RESID 71 (N): CA 55.714 55.714 55.327 0.387 RESID 71 (N): CB 38.641 38.641 38.413 0.229 RESID 71 (N): H 8.342 8.342 8.521 -0.179 RESID 72 (S): N 112.202 112.202 112.427 -0.225 RESID 72 (S): HA 4.567 4.567 4.618 -0.051 RESID 72 (S): C 173.789 173.789 173.887 -0.098 RESID 72 (S): CA 57.816 57.816 57.733 0.083 RESID 72 (S): CB 63.935 63.935 63.919 0.016 RESID 72 (S): H 7.560 7.560 7.804 -0.244 RESID 73 (N): N 117.437 117.437 118.449 -1.012 RESID 73 (N): HA 4.534 4.534 4.402 0.132 RESID 73 (N): C 173.647 173.647 174.079 -0.432 RESID 73 (N): CA 54.523 54.523 54.496 0.027 RESID 73 (N): CB 37.213 37.213 36.814 0.399 RESID 73 (N): H 7.940 7.940 8.140 -0.200 RESID 74 (T): N 104.227 104.227 109.517 -5.290 RESID 74 (T): HA 5.477 5.477 4.937 0.540 RESID 74 (T): C 176.824 176.824 173.869 2.955 RESID 74 (T): CA 59.768 59.768 61.611 -1.843 RESID 74 (T): CB 71.985 71.985 70.000 1.985 RESID 74 (T): H 7.737 7.737 7.699 0.038 RESID 75 (W): N 124.636 124.636 123.370 1.266 RESID 75 (W): HA 5.207 5.207 5.389 -0.182 RESID 75 (W): C 175.876 175.876 176.167 -0.291 RESID 75 (W): CA 57.606 57.606 56.187 1.419 RESID 75 (W): CB 33.516 33.516 33.674 -0.158 RESID 75 (W): H 9.442 9.442 9.064 0.378 RESID 76 (T): N 110.544 110.544 114.853 -4.309 RESID 76 (T): HA 5.129 5.129 4.980 0.149 RESID 76 (T): C 174.506 174.506 174.500 0.006 RESID 76 (T): CA 60.561 60.561 61.468 -0.907 RESID 76 (T): CB 71.688 71.688 69.978 1.710 RESID 76 (T): H 9.415 9.415 9.343 0.072 RESID 77 (I): N 121.567 121.567 124.094 -2.527 RESID 77 (I): HA 5.139 5.139 5.223 -0.084 RESID 77 (I): C 176.148 176.148 175.110 1.038 RESID 77 (I): CA 61.708 61.708 59.691 2.017 RESID 77 (I): CB 40.987 40.987 39.911 1.076 RESID 77 (I): H 9.255 9.255 8.445 0.810 RESID 78 (S): N 122.269 122.269 121.563 0.706 RESID 78 (S): HA 5.601 5.601 5.391 0.210 RESID 78 (S): CA 55.835 55.835 55.974 -0.139 RESID 78 (S): CB 65.858 65.858 66.618 -0.760 RESID 78 (S): H 9.226 9.226 8.801 0.425 RESID 79 (P): HA 3.864 3.864 4.008 -0.144 RESID 79 (P): C 178.175 178.175 177.539 0.636 RESID 79 (P): CA 62.884 62.884 62.186 0.698 RESID 79 (P): CB 30.272 30.272 31.642 -1.370 RESID 80 (V): N 121.906 121.906 122.097 -0.191 RESID 80 (V): HA 3.581 3.581 3.736 -0.155 RESID 80 (V): C 177.751 177.751 176.920 0.831 RESID 80 (V): CA 66.067 66.067 64.612 1.454 RESID 80 (V): CB 31.485 31.485 31.372 0.113 RESID 80 (V): H 7.328 7.328 7.960 -0.632 RESID 81 (G): N 104.643 104.643 106.023 -1.380 RESID 81 (G): C 174.979 174.979 174.575 0.404 RESID 81 (G): CA 45.088 45.088 45.092 -0.004 RESID 81 (G): H 8.949 8.949 7.768 1.181 RESID 82 (S): N 111.865 111.865 115.087 -3.222 RESID 82 (S): HA 4.646 4.646 4.894 -0.248 RESID 82 (S): CA 55.441 55.441 56.492 -1.051 RESID 82 (S): CB 62.277 62.277 63.722 -1.445 RESID 82 (S): H 6.968 6.968 7.249 -0.281 RESID 83 (P): HA 4.347 4.347 4.619 -0.272 RESID 83 (P): C 176.660 176.660 176.386 0.274 RESID 83 (P): CA 65.203 65.203 64.334 0.869 RESID 83 (P): CB 32.819 32.819 32.044 0.775 RESID 84 (N): N 116.542 116.542 113.426 3.116 RESID 84 (N): HA 5.001 5.001 4.606 0.395 RESID 84 (N): C 175.825 175.825 175.169 0.656 RESID 84 (N): CA 52.891 52.891 53.801 -0.910 RESID 84 (N): CB 38.744 38.744 38.081 0.663 RESID 84 (N): H 8.502 8.502 8.211 0.291 RESID 85 (S): N 114.633 114.633 113.616 1.017 RESID 85 (S): HA 4.624 4.624 4.863 -0.239 RESID 85 (S): C 172.963 172.963 172.357 0.606 RESID 85 (S): CA 59.210 59.210 57.797 1.413 RESID 85 (S): CB 64.697 64.697 66.348 -1.651 RESID 85 (S): H 7.980 7.980 7.792 0.188 RESID 86 (Q): N 119.016 119.016 118.406 0.610 RESID 86 (Q): HA 5.446 5.446 5.645 -0.199 RESID 86 (Q): CA 54.452 54.452 54.334 0.118 RESID 86 (Q): CB 34.398 34.398 34.252 0.146 RESID 86 (Q): H 9.399 9.399 9.189 0.210 RESID 87 (I): N 119.691 119.691 119.001 0.690 RESID 87 (I): HA 4.575 4.575 5.203 -0.628 RESID 87 (I): C 176.505 176.505 176.101 0.404 RESID 87 (I): CA 63.494 63.494 58.960 4.534 RESID 87 (I): CB 38.197 38.197 39.297 -1.099 RESID 87 (I): H 8.970 8.970 8.266 0.704 RESID 88 (G): N 118.378 118.378 114.546 3.832 RESID 88 (G): C 171.397 171.397 171.640 -0.243 RESID 88 (G): CA 43.604 43.604 45.021 -1.417 RESID 88 (G): H 9.752 9.752 9.054 0.698 RESID 89 (W): N 122.749 122.749 122.148 0.601 RESID 89 (W): HA 4.598 4.598 5.354 -0.756 RESID 89 (W): C 175.924 175.924 175.117 0.807 RESID 89 (W): CA 56.283 56.283 56.551 -0.268 RESID 89 (W): CB 30.086 30.086 32.681 -2.595 RESID 89 (W): H 8.215 8.215 8.388 -0.173 RESID 90 (G): N 116.305 116.305 110.941 5.364 RESID 90 (G): C 173.725 173.725 172.958 0.767 RESID 90 (G): CA 45.055 45.055 44.608 0.447 RESID 90 (G): H 8.922 8.922 8.136 0.786 RESID 91 (A): N 123.795 123.795 122.009 1.786 RESID 91 (A): HA 4.243 4.243 4.173 0.070 RESID 91 (A): C 178.510 178.510 178.943 -0.433 RESID 91 (A): CA 53.490 53.490 53.450 0.040 RESID 91 (A): CB 18.409 18.409 18.805 -0.396 RESID 91 (A): H 8.367 8.367 8.163 0.204 RESID 92 (G): N 108.871 108.871 112.417 -3.546 RESID 92 (G): C 174.528 174.528 174.541 -0.013 RESID 92 (G): CA 45.258 45.258 44.819 0.439 RESID 92 (G): H 8.776 8.776 8.638 0.138 RESID 93 (N): N 114.921 114.921 116.496 -1.575 RESID 93 (N): HA 4.449 4.449 4.747 -0.298 RESID 93 (N): C 172.774 172.774 173.822 -1.048 RESID 93 (N): CA 54.973 54.973 54.154 0.819 RESID 93 (N): CB 36.329 36.329 37.242 -0.913 RESID 93 (N): H 8.647 8.647 8.236 0.411 RESID 94 (V): N 112.437 112.437 119.138 -6.701 RESID 94 (V): HA 5.065 5.065 4.607 0.458 RESID 94 (V): CA 56.915 56.915 58.009 -1.094 RESID 94 (V): CB 34.155 34.155 36.291 -2.136 RESID 94 (V): H 6.989 6.989 7.474 -0.485 RESID 95 (P): HA 4.928 4.928 4.974 -0.046 RESID 95 (P): C 176.041 176.041 175.515 0.526 RESID 95 (P): CA 61.201 61.201 62.477 -1.276 RESID 95 (P): CB 30.725 30.725 31.699 -0.974 RESID 96 (V): N 113.564 113.564 115.796 -2.232 RESID 96 (V): HA 4.735 4.735 4.974 -0.239 RESID 96 (V): C 173.656 173.656 175.000 -1.344 RESID 96 (V): CA 58.853 58.853 58.999 -0.146 RESID 96 (V): CB 37.153 37.153 35.377 1.776 RESID 96 (V): H 8.199 8.199 8.872 -0.673 RESID 97 (V): N 122.328 122.328 123.121 -0.793 RESID 97 (V): HA 4.631 4.631 4.589 0.042 RESID 97 (V): C 174.776 174.776 175.673 -0.897 RESID 97 (V): CA 63.657 63.657 63.180 0.477 RESID 97 (V): CB 31.128 31.128 32.041 -0.913 RESID 97 (V): H 8.957 8.957 8.043 0.914 RESID 98 (L): N 130.258 130.258 125.824 4.434 RESID 98 (L): HA 5.050 5.050 4.931 0.119 RESID 98 (L): CA 52.823 52.823 51.592 1.231 RESID 98 (L): CB 46.118 46.118 45.081 1.037 RESID 98 (L): H 9.245 9.245 9.052 0.193 RESID 99 (P): HA 4.779 4.779 4.738 0.041 RESID 99 (P): CA 61.489 61.489 61.041 0.447 RESID 99 (P): CB 30.454 30.454 31.027 -0.574 RESID 100 (P): HA 3.985 3.985 4.653 -0.668 RESID 100 (P): C 177.309 177.309 175.778 1.531 RESID 100 (P): CA 63.824 63.824 63.044 0.780 RESID 100 (P): CB 32.105 32.105 32.289 -0.184 RESID 101 (N): N 119.284 119.284 125.884 -6.600 RESID 101 (N): HA 4.542 4.542 4.631 -0.089 RESID 101 (N): C 171.920 171.920 173.957 -2.037 RESID 101 (N): CA 53.200 53.200 53.816 -0.616 RESID 101 (N): CB 37.625 37.625 39.438 -1.813 RESID 101 (N): H 7.273 7.273 9.425 -2.152 RESID 102 (N): N 115.674 115.674 116.235 -0.561 RESID 102 (N): HA 3.918 3.918 4.725 -0.807 RESID 102 (N): C 173.264 173.264 174.333 -1.069 RESID 102 (N): CA 54.039 54.039 52.791 1.248 RESID 102 (N): CB 36.982 36.982 38.039 -1.057 RESID 102 (N): H 8.197 8.197 7.802 0.395 RESID 103 (Y): N 118.775 118.775 121.630 -2.855 RESID 103 (Y): HA 4.485 4.485 4.335 0.150 RESID 103 (Y): C 175.248 175.248 174.825 0.423 RESID 103 (Y): CA 57.490 57.490 59.897 -2.407 RESID 103 (Y): CB 37.532 37.532 38.471 -0.939 RESID 103 (Y): H 7.745 7.745 7.302 0.443 RESID 104 (V): N 116.205 116.205 115.936 0.269 RESID 104 (V): HA 4.977 4.977 4.910 0.067 RESID 104 (V): C 174.361 174.361 173.468 0.893 RESID 104 (V): CA 58.251 58.251 59.732 -1.481 RESID 104 (V): CB 35.543 35.543 35.307 0.236 RESID 104 (V): H 7.498 7.498 8.011 -0.513 RESID 105 (W): N 119.557 119.557 119.478 0.079 RESID 105 (W): HA 4.875 4.875 5.080 -0.205 RESID 105 (W): C 175.526 175.526 176.398 -0.872 RESID 105 (W): CA 54.884 54.884 55.349 -0.465 RESID 105 (W): CB 32.539 32.539 32.616 -0.077 RESID 105 (W): H 8.926 8.926 8.893 0.033 RESID 106 (T): N 120.480 120.480 119.662 0.818 RESID 106 (T): HA 4.966 4.966 4.774 0.192 RESID 106 (T): C 174.177 174.177 174.340 -0.163 RESID 106 (T): CA 62.091 62.091 63.812 -1.721 RESID 106 (T): CB 69.649 69.649 69.269 0.380 RESID 106 (T): H 9.525 9.525 9.258 0.267 RESID 107 (L): N 127.146 127.146 129.814 -2.668 RESID 107 (L): HA 4.827 4.827 5.023 -0.196 RESID 107 (L): CA 53.709 53.709 53.382 0.327 RESID 107 (L): CB 41.523 41.523 41.519 0.004 RESID 107 (L): H 7.591 7.591 8.583 -0.992 RESID 108 (T): N 119.928 119.928 119.875 0.053 RESID 108 (T): HA 4.411 4.411 4.268 0.143 RESID 108 (T): C 173.319 173.319 173.684 -0.365 RESID 108 (T): CA 62.243 62.243 62.988 -0.745 RESID 108 (T): CB 70.138 70.138 69.484 0.654 RESID 108 (T): H 8.141 8.141 7.954 0.187 RESID 109 (L): N 130.557 130.557 130.207 0.350 RESID 109 (L): HA 3.545 3.545 3.925 -0.380 RESID 109 (L): C 175.217 175.217 176.322 -1.105 RESID 109 (L): CA 55.286 55.286 55.451 -0.165 RESID 109 (L): CB 40.606 40.606 42.917 -2.311 RESID 109 (L): H 8.924 8.924 8.640 0.284 RESID 110 (T): N 120.160 120.160 116.131 4.029 RESID 110 (T): HA 4.911 4.911 4.673 0.238 RESID 110 (T): CA 60.141 60.141 60.609 -0.468 RESID 110 (T): CB 72.785 72.785 70.933 1.852 RESID 110 (T): H 7.677 7.677 8.615 -0.938 RESID 111 (S): HA 4.204 4.204 4.197 0.007 RESID 111 (S): C 174.755 174.755 174.322 0.433 RESID 111 (S): CA 60.710 60.710 60.349 0.361 RESID 111 (S): CB 62.660 62.660 63.158 -0.498 RESID 112 (G): N 107.313 107.313 104.898 2.415 RESID 112 (G): C 173.023 173.023 172.674 0.349 RESID 112 (G): CA 44.150 44.150 45.078 -0.927 RESID 112 (G): H 8.249 8.249 7.371 0.878 RESID 113 (G): N 105.618 105.618 106.701 -1.083 RESID 113 (G): C 175.844 175.844 171.635 4.209 RESID 113 (G): CA 42.759 42.759 45.613 -2.854 RESID 113 (G): H 7.444 7.444 7.335 0.109 RESID 114 (Y): N 121.548 121.548 116.991 4.557 RESID 114 (Y): HA 4.852 4.852 5.465 -0.613 RESID 114 (Y): C 175.605 175.605 174.341 1.264 RESID 114 (Y): CA 61.263 61.263 56.558 4.705 RESID 114 (Y): CB 38.933 38.933 43.431 -4.498 RESID 114 (Y): H 9.677 9.677 9.074 0.603 RESID 115 (N): N 123.274 123.274 117.072 6.202 RESID 115 (N): HA 5.098 5.098 5.222 -0.124 RESID 115 (N): C 174.355 174.355 173.238 1.117 RESID 115 (N): CA 51.046 51.046 52.307 -1.261 RESID 115 (N): CB 40.349 40.349 42.725 -2.376 RESID 115 (N): H 9.350 9.350 8.873 0.477 RESID 116 (I): N 130.611 130.611 122.739 7.872 RESID 116 (I): HA 4.239 4.239 4.644 -0.405 RESID 116 (I): C 173.998 173.998 173.946 0.052 RESID 116 (I): CA 62.199 62.199 59.997 2.202 RESID 116 (I): CB 37.100 37.100 38.821 -1.721 RESID 116 (I): H 9.473 9.473 8.517 0.956 RESID 117 (Q): N 121.633 121.633 125.428 -3.795 RESID 117 (Q): HA 5.935 5.935 4.989 0.946 RESID 117 (Q): C 177.902 177.902 175.894 2.008 RESID 117 (Q): CA 53.320 53.320 53.891 -0.570 RESID 117 (Q): CB 37.457 37.457 33.464 3.993 RESID 117 (Q): H 8.781 8.781 8.636 0.145 RESID 118 (D): N 116.836 116.836 120.223 -3.387 RESID 118 (D): HA 4.783 4.783 3.897 0.886 RESID 118 (D): C 178.084 178.084 176.697 1.387 RESID 118 (D): CA 54.770 54.770 56.346 -1.576 RESID 118 (D): CB 40.368 40.368 41.293 -0.925 RESID 118 (D): H 9.330 9.330 8.622 0.708 RESID 119 (G): N 111.037 111.037 107.665 3.372 RESID 119 (G): C 174.196 174.196 175.680 -1.484 RESID 119 (G): CA 46.976 46.976 44.998 1.978 RESID 119 (G): H 8.986 8.986 8.328 0.658 RESID 120 (K): N 114.809 114.809 122.031 -7.222 RESID 120 (K): HA 4.349 4.349 4.480 -0.131 RESID 120 (K): C 175.174 175.174 176.781 -1.607 RESID 120 (K): CA 55.933 55.933 55.194 0.739 RESID 120 (K): CB 32.476 32.476 32.366 0.110 RESID 120 (K): H 7.045 7.045 8.659 -1.614 RESID 121 (R): N 116.291 116.291 114.283 2.008 RESID 121 (R): HA 3.586 3.586 4.060 -0.474 RESID 121 (R): C 175.097 175.097 177.059 -1.962 RESID 121 (R): CA 58.069 58.069 57.072 0.997 RESID 121 (R): CB 26.623 26.623 27.255 -0.631 RESID 121 (R): H 7.683 7.683 7.926 -0.243 RESID 122 (T): N 113.730 113.730 109.286 4.444 RESID 122 (T): HA 4.540 4.540 4.234 0.306 RESID 122 (T): C 175.302 175.302 174.564 0.738 RESID 122 (T): CA 62.871 62.871 64.249 -1.379 RESID 122 (T): CB 71.552 71.552 69.608 1.944 RESID 122 (T): H 11.059 11.059 7.964 3.095 RESID 123 (V): N 118.350 118.350 114.888 3.462 RESID 123 (V): HA 4.810 4.810 4.664 0.146 RESID 123 (V): C 174.730 174.730 173.556 1.174 RESID 123 (V): CA 60.311 60.311 59.756 0.555 RESID 123 (V): CB 37.082 37.082 34.402 2.680 RESID 123 (V): H 8.181 8.181 7.572 0.609 RESID 124 (S): N 113.053 113.053 113.762 -0.709 RESID 124 (S): HA 5.820 5.820 5.130 0.690 RESID 124 (S): C 175.521 175.521 173.402 2.119 RESID 124 (S): CA 58.087 58.087 56.752 1.335 RESID 124 (S): CB 67.405 67.405 65.463 1.942 RESID 124 (S): H 9.138 9.138 8.613 0.525 RESID 125 (W): N 124.900 124.900 123.889 1.011 RESID 125 (W): HA 5.610 5.610 5.039 0.571 RESID 125 (W): C 178.114 178.114 177.364 0.750 RESID 125 (W): CA 55.474 55.474 56.173 -0.699 RESID 125 (W): CB 30.023 30.023 29.212 0.811 RESID 125 (W): H 8.843 8.843 8.347 0.496 RESID 126 (S): N 119.243 119.243 113.941 5.302 RESID 126 (S): HA 5.443 5.443 5.192 0.251 RESID 126 (S): C 171.668 171.668 172.786 -1.118 RESID 126 (S): CA 58.696 58.696 57.170 1.526 RESID 126 (S): CB 66.176 66.176 66.213 -0.037 RESID 126 (S): H 9.835 9.835 9.335 0.500 RESID 127 (L): N 113.708 113.708 119.041 -5.333 RESID 127 (L): HA 5.155 5.155 4.724 0.431 RESID 127 (L): C 176.563 176.563 177.495 -0.932 RESID 127 (L): CA 52.645 52.645 52.937 -0.292 RESID 127 (L): CB 43.696 43.696 45.125 -1.429 RESID 127 (L): H 6.559 6.559 8.183 -1.624 RESID 128 (N): N 121.739 121.739 120.196 1.543 RESID 128 (N): HA 4.689 4.689 4.787 -0.098 RESID 128 (N): C 175.452 175.452 175.671 -0.219 RESID 128 (N): CA 56.007 56.007 55.420 0.587 RESID 128 (N): CB 39.291 39.291 39.455 -0.164 RESID 128 (N): H 8.662 8.662 9.033 -0.371 RESID 129 (N): N 119.586 119.586 116.538 3.048 RESID 129 (N): HA 4.997 4.997 4.948 0.049 RESID 129 (N): C 175.900 175.900 174.060 1.840 RESID 129 (N): CA 54.233 54.233 53.013 1.220 RESID 129 (N): CB 41.256 41.256 40.115 1.141 RESID 129 (N): H 10.962 10.962 7.999 2.963 RESID 130 (A): N 128.292 128.292 122.504 5.788 RESID 130 (A): HA 3.570 3.570 4.045 -0.475 RESID 130 (A): C 172.620 172.620 177.292 -4.672 RESID 130 (A): CA 52.639 52.639 53.200 -0.561 RESID 130 (A): CB 16.100 16.100 17.382 -1.282 RESID 130 (A): H 10.629 10.629 8.352 2.277 RESID 131 (T): N 105.584 105.584 110.854 -5.270 RESID 131 (T): HA 4.462 4.462 4.264 0.198 RESID 131 (T): C 173.552 173.552 174.648 -1.096 RESID 131 (T): CA 58.338 58.338 61.499 -3.161 RESID 131 (T): CB 71.569 71.569 69.660 1.909 RESID 131 (T): H 7.092 7.092 7.591 -0.499 RESID 132 (A): N 121.773 121.773 123.480 -1.707 RESID 132 (A): HA 3.749 3.749 4.064 -0.315 RESID 132 (A): C 178.819 178.819 178.351 0.468 RESID 132 (A): CA 54.284 54.284 52.530 1.754 RESID 132 (A): CB 18.227 18.227 18.961 -0.734 RESID 132 (A): H 8.952 8.952 8.457 0.495 RESID 133 (G): N 113.965 113.965 111.522 2.443 RESID 133 (G): C 173.453 173.453 174.232 -0.779 RESID 133 (G): CA 45.166 45.166 45.037 0.129 RESID 133 (G): H 9.016 9.016 8.711 0.305 RESID 134 (E): N 123.460 123.460 121.389 2.071 RESID 134 (E): HA 3.958 3.958 4.297 -0.339 RESID 134 (E): C 176.120 176.120 176.290 -0.170 RESID 134 (E): CA 57.399 57.399 55.903 1.496 RESID 134 (E): CB 31.385 31.385 30.863 0.522 RESID 134 (E): H 7.598 7.598 7.582 0.016 RESID 135 (E): N 122.633 122.633 125.918 -3.285 RESID 135 (E): HA 4.311 4.311 4.349 -0.038 RESID 135 (E): C 176.014 176.014 176.025 -0.011 RESID 135 (E): CA 56.182 56.182 56.049 0.133 RESID 135 (E): CB 29.453 29.453 30.106 -0.653 RESID 135 (E): H 8.258 8.258 8.555 -0.297 RESID 136 (V): N 123.635 123.635 126.317 -2.682 RESID 136 (V): HA 3.692 3.692 3.799 -0.107 RESID 136 (V): C 173.932 173.932 174.918 -0.986 RESID 136 (V): CA 63.832 63.832 63.452 0.380 RESID 136 (V): CB 31.864 31.864 32.612 -0.748 RESID 136 (V): H 7.267 7.267 8.254 -0.987 RESID 137 (S): N 118.950 118.950 121.824 -2.874 RESID 137 (S): HA 4.887 4.887 5.134 -0.247 RESID 137 (S): C 173.780 173.780 172.992 0.788 RESID 137 (S): CA 57.895 57.895 56.825 1.070 RESID 137 (S): CB 65.027 65.027 67.025 -1.998 RESID 137 (S): H 8.454 8.454 8.747 -0.293 RESID 138 (I): N 123.511 123.511 119.685 3.826 RESID 138 (I): HA 4.248 4.248 5.008 -0.760 RESID 138 (I): C 176.142 176.142 175.611 0.531 RESID 138 (I): CA 60.850 60.850 59.480 1.369 RESID 138 (I): CB 38.595 38.595 41.660 -3.066 RESID 138 (I): H 7.915 7.915 8.427 -0.512 RESID 139 (G): N 115.638 115.638 110.975 4.663 RESID 139 (G): C 171.947 171.947 173.269 -1.322 RESID 139 (G): CA 47.086 47.086 45.418 1.668 RESID 139 (G): H 8.490 8.490 8.417 0.073 RESID 140 (A): N 128.563 128.563 122.024 6.539 RESID 140 (A): HA 4.396 4.396 4.407 -0.011 RESID 140 (A): C 177.956 177.956 176.981 0.975 RESID 140 (A): CA 52.646 52.646 54.297 -1.651 RESID 140 (A): CB 19.204 19.204 19.352 -0.148 RESID 140 (A): H 8.531 8.531 8.390 0.141 RESID 141 (D): N 120.886 120.886 114.560 6.326 RESID 141 (D): HA 4.598 4.598 4.626 -0.028 RESID 141 (D): C 175.411 175.411 173.979 1.432 RESID 141 (D): CA 53.916 53.916 52.944 0.972 RESID 141 (D): CB 40.692 40.692 41.675 -0.983 RESID 141 (D): H 8.507 8.507 7.753 0.754 RESID 142 (A): N 125.604 125.604 120.741 4.863 RESID 142 (A): HA 4.517 4.517 4.579 -0.062 RESID 142 (A): C 177.671 177.671 178.282 -0.611 RESID 142 (A): CA 51.993 51.993 51.541 0.452 RESID 142 (A): CB 21.535 21.535 22.160 -0.625 RESID 142 (A): H 7.894 7.894 8.175 -0.281 RESID 143 (T): N 118.085 118.085 115.636 2.449 RESID 143 (T): HA 3.744 3.744 4.213 -0.469 RESID 143 (T): C 175.464 175.464 174.639 0.825 RESID 143 (T): CA 64.548 64.548 64.767 -0.219 RESID 143 (T): CB 69.305 69.305 68.977 0.328 RESID 143 (T): H 8.268 8.268 8.729 -0.461 RESID 144 (F): N 118.635 118.635 117.362 1.273 RESID 144 (F): HA 4.346 4.346 4.808 -0.462 RESID 144 (F): C 176.209 176.209 175.333 0.876 RESID 144 (F): CA 61.462 61.462 57.057 4.404 RESID 144 (F): CB 39.604 39.604 39.155 0.449 RESID 144 (F): H 8.719 8.719 7.828 0.891 RESID 145 (S): N 113.446 113.446 115.328 -1.882 RESID 145 (S): HA 4.866 4.866 4.008 0.858 RESID 145 (S): C 176.605 176.605 176.072 0.533 RESID 145 (S): CA 59.432 59.432 57.937 1.496 RESID 145 (S): CB 62.167 62.167 62.701 -0.534 RESID 145 (S): H 8.657 8.657 7.148 1.509 RESID 146 (G): N 109.277 109.277 111.283 -2.006 RESID 146 (G): C 174.293 174.293 173.184 1.109 RESID 146 (G): CA 44.940 44.940 44.995 -0.056 RESID 146 (G): H 7.467 7.467 7.823 -0.356 RESID 147 (R): N 122.863 122.863 117.980 4.883 RESID 147 (R): HA 5.441 5.441 4.978 0.463 RESID 147 (R): C 173.849 173.849 174.281 -0.432 RESID 147 (R): CA 52.227 52.227 54.213 -1.986 RESID 147 (R): CB 32.597 32.597 33.657 -1.060 RESID 147 (R): H 7.556 7.556 7.269 0.287 RESID 148 (W): N 118.465 118.465 120.307 -1.842 RESID 148 (W): HA 4.846 4.846 5.050 -0.204 RESID 148 (W): C 174.353 174.353 174.342 0.011 RESID 148 (W): CA 55.662 55.662 56.930 -1.268 RESID 148 (W): CB 31.999 31.999 33.176 -1.177 RESID 148 (W): H 8.709 8.709 9.289 -0.580 RESID 149 (V): N 125.852 125.852 118.022 7.830 RESID 149 (V): HA 4.143 4.143 4.585 -0.442 RESID 149 (V): C 173.613 173.613 173.365 0.248 RESID 149 (V): CA 61.740 61.740 59.891 1.849 RESID 149 (V): CB 32.383 32.383 35.217 -2.834 RESID 149 (V): H 9.700 9.700 8.825 0.875 RESID 150 (I): N 125.140 125.140 127.444 -2.304 RESID 150 (I): HA 4.862 4.862 5.087 -0.225 RESID 150 (I): C 175.661 175.661 174.134 1.527 RESID 150 (I): CA 60.821 60.821 59.500 1.321 RESID 150 (I): CB 38.820 38.820 39.625 -0.805 RESID 150 (I): H 7.747 7.747 7.817 -0.070 RESID 151 (E): N 126.762 126.762 126.813 -0.051 RESID 151 (E): HA 4.880 4.880 4.864 0.016 RESID 151 (E): C 174.424 174.424 174.804 -0.380 RESID 151 (E): CA 54.796 54.796 54.009 0.787 RESID 151 (E): CB 34.251 34.251 33.815 0.436 RESID 151 (E): H 8.892 8.892 8.770 0.122 RESID 152 (K): N 126.299 126.299 122.564 3.735 RESID 152 (K): HA 3.861 3.861 3.776 0.085 RESID 152 (K): C 176.282 176.282 176.824 -0.542 RESID 152 (K): CA 57.505 57.505 56.865 0.640 RESID 152 (K): CB 33.336 33.336 32.547 0.789 RESID 152 (K): H 8.640 8.640 8.305 0.335 N HA C CA CB H RESID 8 (H): ----- 0.072 ----- 0.024 -1.765 ----- RESID 9 (H): ----- 0.039 ----- -0.084 -1.733 ----- RESID 10 (H): 1.792 0.338 -0.687 -2.803 0.947 0.507 RESID 11 (S): 4.339 -0.257 0.923 0.082 -0.891 0.344 RESID 12 (G): 0.334 ----- 0.509 -0.322 ----- 0.420 RESID 13 (D): 1.108 -0.278 2.163 1.198 -2.032 0.505 RESID 14 (S): 0.076 -0.141 ----- 0.023 -1.147 0.096 RESID 15 (P): ----- 0.044 0.457 0.143 0.215 ----- RESID 16 (A): 0.525 -0.154 0.504 0.633 0.018 -0.046 RESID 17 (V): 0.502 0.129 0.617 -0.446 0.141 0.621 RESID 18 (T): 0.054 -0.075 -0.127 0.009 0.937 -0.179 RESID 19 (L): 5.551 0.311 0.217 -0.152 2.081 -0.186 RESID 20 (S): 0.714 0.063 1.468 -0.772 0.882 -0.671 RESID 21 (A): 1.882 -0.271 0.752 1.499 -0.228 0.522 RESID 22 (G): -2.905 ----- -1.613 0.315 ----- -0.552 RESID 23 (N): -0.228 0.160 0.575 -0.923 -1.131 -0.293 RESID 24 (Y): -0.779 0.101 1.249 0.837 0.133 0.854 RESID 25 (I): 2.623 0.033 0.964 1.045 -0.932 -0.087 RESID 26 (I): 2.006 -0.310 -0.164 0.455 0.607 0.512 RESID 27 (Y): -2.342 0.622 0.694 -0.437 0.767 0.266 RESID 28 (N): 2.530 -0.503 -2.139 2.768 1.483 -0.003 RESID 29 (R): -4.953 -0.240 -3.920 1.681 0.760 -0.547 RESID 30 (V): 0.830 0.135 0.204 -1.229 -2.121 1.163 RESID 31 (L): 9.190 0.436 3.173 -1.777 3.740 1.319 RESID 32 (S): 0.907 0.585 ----- 1.317 -2.109 0.918 RESID 33 (P): ----- -0.475 -2.488 0.752 0.345 ----- RESID 34 (R): -8.403 0.243 -0.323 -1.427 0.142 -0.540 RESID 35 (G): 4.496 ----- -0.432 2.188 ----- 0.685 RESID 36 (E): -2.291 -0.314 1.956 1.157 -2.043 0.101 RESID 37 (K): 1.100 0.285 0.540 -0.886 1.117 -0.073 RESID 38 (L): -0.549 -0.511 -0.850 -0.190 -0.673 1.464 RESID 39 (A): -0.873 0.088 2.372 -0.405 0.859 -0.030 RESID 40 (L): 1.784 -0.082 2.057 1.468 1.714 0.736 RESID 41 (T): 1.016 -0.291 -0.896 1.843 0.950 0.662 RESID 42 (Y): 0.610 0.514 ----- -3.419 -0.293 0.496 RESID 43 (P): ----- 0.101 ----- 0.619 -0.105 ----- RESID 44 (G): 7.382 ----- -1.413 0.834 ----- 1.029 RESID 45 (R): -2.548 0.056 1.394 0.148 1.362 -0.804 RESID 46 (Q): 0.315 -0.066 0.689 1.578 1.098 0.211 RESID 47 (R): -6.291 -0.554 -0.738 1.571 0.465 1.146 RESID 48 (T): -0.503 0.243 ----- -0.342 0.736 0.479 RESID 49 (P): ----- -0.153 -0.589 0.875 0.350 ----- RESID 50 (V): 2.741 -0.242 -0.786 2.969 -2.860 0.070 RESID 51 (T): -5.738 0.304 2.015 -1.517 0.905 -1.033 RESID 52 (V): -9.951 0.160 1.931 -1.276 -0.356 -0.586 RESID 53 (S): -4.070 -0.270 ----- 1.156 -1.042 -0.310 RESID 54 (P): ----- 0.266 1.401 0.107 0.026 ----- RESID 55 (L): 3.305 0.331 2.637 0.140 1.429 0.214 RESID 56 (D): 0.698 -0.078 0.901 -0.568 -2.524 0.350 RESID 57 (G): 0.618 ----- 0.283 1.127 ----- -0.390 RESID 58 (S): 1.383 -0.204 1.249 1.514 0.421 0.333 RESID 59 (S): 0.814 -0.150 1.606 1.544 0.131 0.217 RESID 60 (E): -0.944 0.102 -0.052 1.813 -1.094 1.198 RESID 61 (Q): 0.935 0.363 -1.767 -1.327 -2.058 0.143 RESID 62 (A): 0.511 0.505 1.412 0.298 -0.894 0.548 RESID 63 (W): 4.549 -0.365 -0.934 -0.151 -1.914 0.478 RESID 64 (I): 3.091 -0.280 2.855 0.473 -0.798 0.832 RESID 65 (L): 3.427 -0.058 2.554 0.659 -3.792 0.098 RESID 66 (R): -4.961 -0.038 0.836 0.549 -1.440 -0.096 RESID 67 (S): 3.010 -0.244 1.070 -0.551 -0.843 -0.154 RESID 68 (Y): 3.516 -0.092 -0.277 0.278 -2.152 0.038 RESID 69 (D): -2.893 -0.221 0.152 -0.858 -0.797 -0.495 RESID 70 (S): 2.672 0.197 0.935 -0.494 -0.525 -0.042 RESID 71 (N): 0.889 -0.018 0.217 0.387 0.229 -0.179 RESID 72 (S): -0.225 -0.051 -0.098 0.083 0.016 -0.244 RESID 73 (N): -1.012 0.132 -0.432 0.027 0.399 -0.200 RESID 74 (T): -5.290 0.540 2.955 -1.843 1.985 0.038 RESID 75 (W): 1.266 -0.182 -0.291 1.419 -0.158 0.378 RESID 76 (T): -4.309 0.149 0.006 -0.907 1.710 0.072 RESID 77 (I): -2.527 -0.084 1.038 2.017 1.076 0.810 RESID 78 (S): 0.706 0.210 ----- -0.139 -0.760 0.425 RESID 79 (P): ----- -0.144 0.636 0.698 -1.370 ----- RESID 80 (V): -0.191 -0.155 0.831 1.454 0.113 -0.632 RESID 81 (G): -1.380 ----- 0.404 -0.004 ----- 1.181 RESID 82 (S): -3.222 -0.248 ----- -1.051 -1.445 -0.281 RESID 83 (P): ----- -0.272 0.274 0.869 0.775 ----- RESID 84 (N): 3.116 0.395 0.656 -0.910 0.663 0.291 RESID 85 (S): 1.017 -0.239 0.606 1.413 -1.651 0.188 RESID 86 (Q): 0.610 -0.199 ----- 0.118 0.146 0.210 RESID 87 (I): 0.690 -0.628 0.404 4.534 -1.099 0.704 RESID 88 (G): 3.832 ----- -0.243 -1.417 ----- 0.698 RESID 89 (W): 0.601 -0.756 0.807 -0.268 -2.595 -0.173 RESID 90 (G): 5.364 ----- 0.767 0.447 ----- 0.786 RESID 91 (A): 1.786 0.070 -0.433 0.040 -0.396 0.204 RESID 92 (G): -3.546 ----- -0.013 0.439 ----- 0.138 RESID 93 (N): -1.575 -0.298 -1.048 0.819 -0.913 0.411 RESID 94 (V): -6.701 0.458 ----- -1.094 -2.136 -0.485 RESID 95 (P): ----- -0.046 0.526 -1.276 -0.974 ----- RESID 96 (V): -2.232 -0.239 -1.344 -0.146 1.776 -0.673 RESID 97 (V): -0.793 0.042 -0.897 0.477 -0.913 0.914 RESID 98 (L): 4.434 0.119 ----- 1.231 1.037 0.193 RESID 99 (P): ----- 0.041 ----- 0.447 -0.574 ----- RESID 100 (P): ----- -0.668 1.531 0.780 -0.184 ----- RESID 101 (N): -6.600 -0.089 -2.037 -0.616 -1.813 -2.152 RESID 102 (N): -0.561 -0.807 -1.069 1.248 -1.057 0.395 RESID 103 (Y): -2.855 0.150 0.423 -2.407 -0.939 0.443 RESID 104 (V): 0.269 0.067 0.893 -1.481 0.236 -0.513 RESID 105 (W): 0.079 -0.205 -0.872 -0.465 -0.077 0.033 RESID 106 (T): 0.818 0.192 -0.163 -1.721 0.380 0.267 RESID 107 (L): -2.668 -0.196 ----- 0.327 0.004 -0.992 RESID 108 (T): 0.053 0.143 -0.365 -0.745 0.654 0.187 RESID 109 (L): 0.350 -0.380 -1.105 -0.165 -2.311 0.284 RESID 110 (T): 4.029 0.238 ----- -0.468 1.852 -0.938 RESID 111 (S): ----- 0.007 0.433 0.361 -0.498 ----- RESID 112 (G): 2.415 ----- 0.349 -0.927 ----- 0.878 RESID 113 (G): -1.083 ----- 4.209 -2.854 ----- 0.109 RESID 114 (Y): 4.557 -0.613 1.264 4.705 -4.498 0.603 RESID 115 (N): 6.202 -0.124 1.117 -1.261 -2.376 0.477 RESID 116 (I): 7.872 -0.405 0.052 2.202 -1.721 0.956 RESID 117 (Q): -3.795 0.946 2.008 -0.570 3.993 0.145 RESID 118 (D): -3.387 0.886 1.387 -1.576 -0.925 0.708 RESID 119 (G): 3.372 ----- -1.484 1.978 ----- 0.658 RESID 120 (K): -7.222 -0.131 -1.607 0.739 0.110 -1.614 RESID 121 (R): 2.008 -0.474 -1.962 0.997 -0.631 -0.243 RESID 122 (T): 4.444 0.306 0.738 -1.379 1.944 3.095 RESID 123 (V): 3.462 0.146 1.174 0.555 2.680 0.609 RESID 124 (S): -0.709 0.690 2.119 1.335 1.942 0.525 RESID 125 (W): 1.011 0.571 0.750 -0.699 0.811 0.496 RESID 126 (S): 5.302 0.251 -1.118 1.526 -0.037 0.500 RESID 127 (L): -5.333 0.431 -0.932 -0.292 -1.429 -1.624 RESID 128 (N): 1.543 -0.098 -0.219 0.587 -0.164 -0.371 RESID 129 (N): 3.048 0.049 1.840 1.220 1.141 2.963 RESID 130 (A): 5.788 -0.475 -4.672 -0.561 -1.282 2.277 RESID 131 (T): -5.270 0.198 -1.096 -3.161 1.909 -0.499 RESID 132 (A): -1.707 -0.315 0.468 1.754 -0.734 0.495 RESID 133 (G): 2.443 ----- -0.779 0.129 ----- 0.305 RESID 134 (E): 2.071 -0.339 -0.170 1.496 0.522 0.016 RESID 135 (E): -3.285 -0.038 -0.011 0.133 -0.653 -0.297 RESID 136 (V): -2.682 -0.107 -0.986 0.380 -0.748 -0.987 RESID 137 (S): -2.874 -0.247 0.788 1.070 -1.998 -0.293 RESID 138 (I): 3.826 -0.760 0.531 1.369 -3.066 -0.512 RESID 139 (G): 4.663 ----- -1.322 1.668 ----- 0.073 RESID 140 (A): 6.539 -0.011 0.975 -1.651 -0.148 0.141 RESID 141 (D): 6.326 -0.028 1.432 0.972 -0.983 0.754 RESID 142 (A): 4.863 -0.062 -0.611 0.452 -0.625 -0.281 RESID 143 (T): 2.449 -0.469 0.825 -0.219 0.328 -0.461 RESID 144 (F): 1.273 -0.462 0.876 4.404 0.449 0.891 RESID 145 (S): -1.882 0.858 0.533 1.496 -0.534 1.509 RESID 146 (G): -2.006 ----- 1.109 -0.056 ----- -0.356 RESID 147 (R): 4.883 0.463 -0.432 -1.986 -1.060 0.287 RESID 148 (W): -1.842 -0.204 0.011 -1.268 -1.177 -0.580 RESID 149 (V): 7.830 -0.442 0.248 1.849 -2.834 0.875 RESID 150 (I): -2.304 -0.225 1.527 1.321 -0.805 -0.070 RESID 151 (E): -0.051 0.016 -0.380 0.787 0.436 0.122 RESID 152 (K): 3.735 0.085 -0.542 0.640 0.789 0.335 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 132 Average Difference: -0.473 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 162 Average Difference: 0.008 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.343 ppm Count: 129 Average Difference: -0.280 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 146 Average Difference: -0.229 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 130 Average Difference: 0.275 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 132 Average Difference: -0.204 +/- 0.727 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.294 43.294 46.214 -2.920 RESID 8 (H): HA 4.622 4.622 4.807 -0.185 RESID 8 (H): CA 55.661 55.661 56.345 -0.684 RESID 8 (H): CB 29.880 29.880 31.087 -1.207 RESID 9 (H): HA 4.646 4.646 4.232 0.414 RESID 9 (H): CA 55.684 55.684 58.014 -2.330 RESID 9 (H): CB 29.831 29.831 29.367 0.464 RESID 10 (H): N 120.811 120.811 114.900 5.911 RESID 10 (H): HA 4.680 4.680 4.948 -0.268 RESID 10 (H): C 174.875 174.875 175.065 -0.190 RESID 10 (H): CA 55.746 55.746 55.378 0.368 RESID 10 (H): CB 29.889 29.889 30.838 -0.949 RESID 10 (H): H 8.583 8.583 7.732 0.851 RESID 11 (S): N 118.009 118.009 114.961 3.048 RESID 11 (S): HA 4.424 4.424 4.077 0.347 RESID 11 (S): C 174.962 174.962 174.684 0.278 RESID 11 (S): CA 58.660 58.660 60.126 -1.466 RESID 11 (S): CB 63.822 63.822 63.006 0.816 RESID 11 (S): H 8.438 8.438 8.438 -0.000 RESID 12 (G): N 111.011 111.011 107.039 3.972 RESID 12 (G): C 173.907 173.907 172.284 1.623 RESID 12 (G): CA 45.421 45.421 44.477 0.944 RESID 12 (G): H 8.433 8.433 8.042 0.391 RESID 13 (D): N 120.291 120.291 119.325 0.966 RESID 13 (D): HA 4.662 4.662 4.924 -0.262 RESID 13 (D): C 176.115 176.115 175.111 1.004 RESID 13 (D): CA 54.303 54.303 52.390 1.913 RESID 13 (D): CB 41.465 41.465 43.959 -2.494 RESID 13 (D): H 8.153 8.153 7.627 0.526 RESID 14 (S): N 116.987 116.987 116.246 0.741 RESID 14 (S): HA 4.754 4.754 4.416 0.338 RESID 14 (S): CA 56.469 56.469 57.743 -1.274 RESID 14 (S): CB 63.553 63.553 63.077 0.476 RESID 14 (S): H 8.210 8.210 8.220 -0.010 RESID 15 (P): HA 4.442 4.442 3.023 1.419 RESID 15 (P): C 176.424 176.424 175.491 0.933 RESID 15 (P): CA 63.233 63.233 63.306 -0.073 RESID 15 (P): CB 32.148 32.148 31.428 0.720 RESID 16 (A): N 124.219 124.219 127.010 -2.791 RESID 16 (A): HA 4.350 4.350 4.334 0.016 RESID 16 (A): C 177.552 177.552 177.277 0.275 RESID 16 (A): CA 52.433 52.433 51.949 0.484 RESID 16 (A): CB 19.319 19.319 19.638 -0.319 RESID 16 (A): H 8.284 8.284 8.055 0.229 RESID 17 (V): N 119.504 119.504 119.896 -0.392 RESID 17 (V): HA 4.249 4.249 4.146 0.103 RESID 17 (V): C 176.322 176.322 175.462 0.860 RESID 17 (V): CA 62.278 62.278 62.695 -0.417 RESID 17 (V): CB 32.957 32.957 32.904 0.053 RESID 17 (V): H 8.046 8.046 7.623 0.423 RESID 18 (T): N 118.186 118.186 120.418 -2.232 RESID 18 (T): HA 4.473 4.473 4.521 -0.049 RESID 18 (T): C 174.248 174.248 174.768 -0.520 RESID 18 (T): CA 61.565 61.565 61.347 0.218 RESID 18 (T): CB 70.165 70.165 69.647 0.519 RESID 18 (T): H 8.276 8.276 8.407 -0.131 RESID 19 (L): N 125.265 125.265 119.929 5.336 RESID 19 (L): HA 4.293 4.293 3.969 0.324 RESID 19 (L): C 175.689 175.689 175.143 0.546 RESID 19 (L): CA 55.427 55.427 55.609 -0.182 RESID 19 (L): CB 43.279 43.279 41.296 1.983 RESID 19 (L): H 8.091 8.091 8.297 -0.206 RESID 20 (S): N 114.622 114.622 115.460 -0.838 RESID 20 (S): HA 4.947 4.947 4.842 0.105 RESID 20 (S): C 174.220 174.220 173.199 1.021 RESID 20 (S): CA 56.583 56.583 57.254 -0.671 RESID 20 (S): CB 65.653 65.653 66.053 -0.400 RESID 20 (S): H 7.316 7.316 7.929 -0.613 RESID 21 (A): N 125.517 125.517 124.085 1.432 RESID 21 (A): HA 4.668 4.668 4.931 -0.263 RESID 21 (A): C 177.960 177.960 177.539 0.421 RESID 21 (A): CA 54.010 54.010 52.320 1.690 RESID 21 (A): CB 19.225 19.225 19.436 -0.211 RESID 21 (A): H 8.993 8.993 8.476 0.517 RESID 22 (G): N 109.543 109.543 111.032 -1.489 RESID 22 (G): C 170.422 170.422 171.736 -1.314 RESID 22 (G): CA 45.381 45.381 45.164 0.216 RESID 22 (G): H 8.411 8.411 8.866 -0.455 RESID 23 (N): N 119.649 119.649 118.933 0.716 RESID 23 (N): HA 5.887 5.887 5.629 0.258 RESID 23 (N): C 175.207 175.207 174.579 0.628 RESID 23 (N): CA 51.821 51.821 52.711 -0.890 RESID 23 (N): CB 38.755 38.755 39.310 -0.555 RESID 23 (N): H 8.092 8.092 8.430 -0.338 RESID 24 (Y): N 120.889 120.889 121.772 -0.883 RESID 24 (Y): HA 5.255 5.255 5.135 0.120 RESID 24 (Y): C 175.667 175.667 174.490 1.177 RESID 24 (Y): CA 58.113 58.113 57.234 0.879 RESID 24 (Y): CB 43.826 43.826 43.622 0.204 RESID 24 (Y): H 9.914 9.914 8.933 0.981 RESID 25 (I): N 115.978 115.978 113.793 2.185 RESID 25 (I): HA 5.086 5.086 5.015 0.071 RESID 25 (I): C 175.200 175.200 174.063 1.137 RESID 25 (I): CA 60.545 60.545 59.705 0.840 RESID 25 (I): CB 41.122 41.122 41.474 -0.352 RESID 25 (I): H 9.216 9.216 9.243 -0.027 RESID 26 (I): N 123.957 123.957 122.618 1.339 RESID 26 (I): HA 4.976 4.976 5.200 -0.224 RESID 26 (I): C 174.810 174.810 174.953 -0.143 RESID 26 (I): CA 60.609 60.609 60.350 0.259 RESID 26 (I): CB 41.122 41.122 40.060 1.062 RESID 26 (I): H 9.559 9.559 8.864 0.695 RESID 27 (Y): N 121.371 121.371 124.140 -2.769 RESID 27 (Y): HA 6.190 6.190 5.632 0.558 RESID 27 (Y): C 173.963 173.963 173.503 0.460 RESID 27 (Y): CA 54.669 54.669 54.761 -0.092 RESID 27 (Y): CB 41.698 41.698 41.040 0.658 RESID 27 (Y): H 9.378 9.378 9.141 0.237 RESID 28 (N): N 121.991 121.991 120.024 1.967 RESID 28 (N): HA 3.768 3.768 3.967 -0.199 RESID 28 (N): C 174.352 174.352 176.011 -1.659 RESID 28 (N): CA 55.120 55.120 53.106 2.014 RESID 28 (N): CB 41.446 41.446 39.723 1.723 RESID 28 (N): H 8.466 8.466 8.399 0.067 RESID 29 (R): N 121.103 121.103 126.376 -5.273 RESID 29 (R): HA 3.861 3.861 4.010 -0.149 RESID 29 (R): C 173.635 173.635 177.431 -3.796 RESID 29 (R): CA 59.293 59.293 58.364 0.929 RESID 29 (R): CB 30.399 30.399 30.163 0.236 RESID 29 (R): H 7.756 7.756 8.144 -0.388 RESID 30 (V): N 118.412 118.412 118.779 -0.367 RESID 30 (V): HA 3.944 3.944 3.860 0.084 RESID 30 (V): C 176.199 176.199 176.370 -0.171 RESID 30 (V): CA 62.577 62.577 64.656 -2.079 RESID 30 (V): CB 30.222 30.222 32.275 -2.053 RESID 30 (V): H 8.976 8.976 7.929 1.047 RESID 31 (L): N 125.418 125.418 116.176 9.242 RESID 31 (L): HA 4.485 4.485 3.913 0.572 RESID 31 (L): C 179.123 179.123 176.360 2.763 RESID 31 (L): CA 54.025 54.025 55.757 -1.732 RESID 31 (L): CB 45.581 45.581 41.365 4.216 RESID 31 (L): H 8.856 8.856 7.545 1.311 RESID 32 (S): N 116.890 116.890 114.149 2.741 RESID 32 (S): HA 5.365 5.365 5.078 0.287 RESID 32 (S): CA 57.269 57.269 56.068 1.201 RESID 32 (S): CB 62.213 62.213 64.785 -2.572 RESID 32 (S): H 9.307 9.307 8.504 0.803 RESID 33 (P): HA 3.880 3.880 4.425 -0.545 RESID 33 (P): C 175.137 175.137 177.009 -1.872 RESID 33 (P): CA 65.285 65.285 64.101 1.184 RESID 33 (P): CB 32.031 32.031 31.432 0.599 RESID 34 (R): N 110.279 110.279 117.939 -7.660 RESID 34 (R): HA 4.492 4.492 4.262 0.230 RESID 34 (R): C 176.844 176.844 177.553 -0.709 RESID 34 (R): CA 54.436 54.436 55.569 -1.133 RESID 34 (R): CB 30.584 30.584 29.587 0.997 RESID 34 (R): H 7.257 7.257 7.423 -0.166 RESID 35 (G): N 110.288 110.288 108.042 2.246 RESID 35 (G): C 173.336 173.336 173.942 -0.606 RESID 35 (G): CA 47.030 47.030 45.219 1.811 RESID 35 (G): H 8.589 8.589 7.948 0.641 RESID 36 (E): N 116.838 116.838 117.700 -0.862 RESID 36 (E): HA 4.348 4.348 4.724 -0.376 RESID 36 (E): C 176.915 176.915 175.452 1.463 RESID 36 (E): CA 54.907 54.907 54.325 0.582 RESID 36 (E): CB 30.415 30.415 32.242 -1.827 RESID 36 (E): H 7.769 7.769 7.762 0.007 RESID 37 (K): N 123.775 123.775 120.275 3.500 RESID 37 (K): HA 4.423 4.423 4.198 0.225 RESID 37 (K): C 176.067 176.067 175.959 0.108 RESID 37 (K): CA 56.901 56.901 57.016 -0.115 RESID 37 (K): CB 33.674 33.674 33.096 0.578 RESID 37 (K): H 8.667 8.667 8.611 0.056 RESID 38 (L): N 126.658 126.658 122.622 4.036 RESID 38 (L): HA 4.227 4.227 4.958 -0.731 RESID 38 (L): C 174.332 174.332 175.849 -1.517 RESID 38 (L): CA 53.343 53.343 53.673 -0.331 RESID 38 (L): CB 41.651 41.651 41.811 -0.160 RESID 38 (L): H 10.455 10.455 8.796 1.659 RESID 39 (A): N 127.018 127.018 124.281 2.737 RESID 39 (A): HA 5.229 5.229 5.209 0.020 RESID 39 (A): C 178.694 178.694 176.647 2.047 RESID 39 (A): CA 50.225 50.225 50.690 -0.465 RESID 39 (A): CB 21.349 21.349 20.736 0.613 RESID 39 (A): H 8.773 8.773 8.641 0.132 RESID 40 (L): N 126.771 126.771 124.361 2.410 RESID 40 (L): HA 4.354 4.354 4.627 -0.273 RESID 40 (L): C 178.309 178.309 176.633 1.676 RESID 40 (L): CA 56.845 56.845 56.074 0.771 RESID 40 (L): CB 43.323 43.323 42.856 0.467 RESID 40 (L): H 9.665 9.665 8.720 0.945 RESID 41 (T): N 126.578 126.578 124.683 1.895 RESID 41 (T): HA 4.916 4.916 5.215 -0.299 RESID 41 (T): C 172.547 172.547 173.513 -0.966 RESID 41 (T): CA 63.253 63.253 61.789 1.464 RESID 41 (T): CB 71.832 71.832 70.640 1.192 RESID 41 (T): H 9.802 9.802 9.108 0.694 RESID 42 (Y): N 130.506 130.506 129.622 0.884 RESID 42 (Y): HA 5.102 5.102 4.593 0.509 RESID 42 (Y): CA 53.986 53.986 57.906 -3.920 RESID 42 (Y): CB 39.155 39.155 39.611 -0.456 RESID 42 (Y): H 9.428 9.428 8.935 0.493 RESID 43 (P): HA 4.490 4.490 4.325 0.165 RESID 43 (P): CA 63.573 63.573 63.184 0.389 RESID 43 (P): CB 32.644 32.644 32.179 0.465 RESID 44 (G): N 113.736 113.736 104.188 9.548 RESID 44 (G): C 171.790 171.790 173.531 -1.741 RESID 44 (G): CA 45.716 45.716 45.144 0.572 RESID 44 (G): H 8.337 8.337 7.720 0.617 RESID 45 (R): N 113.899 113.899 116.494 -2.595 RESID 45 (R): HA 4.576 4.576 4.544 0.032 RESID 45 (R): C 175.151 175.151 173.706 1.445 RESID 45 (R): CA 54.165 54.165 53.961 0.204 RESID 45 (R): CB 33.219 33.219 31.819 1.400 RESID 45 (R): H 6.463 6.463 7.325 -0.862 RESID 46 (Q): N 119.000 119.000 118.688 0.312 RESID 46 (Q): HA 4.449 4.449 4.519 -0.070 RESID 46 (Q): C 177.282 177.282 176.576 0.706 RESID 46 (Q): CA 56.613 56.613 54.871 1.742 RESID 46 (Q): CB 30.496 30.496 29.463 1.033 RESID 46 (Q): H 8.683 8.683 8.473 0.210 RESID 47 (R): N 113.526 113.526 120.332 -6.806 RESID 47 (R): HA 3.530 3.530 4.048 -0.518 RESID 47 (R): C 174.130 174.130 174.561 -0.431 RESID 47 (R): CA 58.816 58.816 57.255 1.561 RESID 47 (R): CB 29.070 29.070 28.271 0.799 RESID 47 (R): H 9.677 9.677 8.644 1.033 RESID 48 (T): N 114.672 114.672 114.456 0.216 RESID 48 (T): HA 4.938 4.938 4.656 0.282 RESID 48 (T): CA 59.987 59.987 59.072 0.915 RESID 48 (T): CB 71.947 71.947 71.081 0.866 RESID 48 (T): H 8.104 8.104 7.626 0.478 RESID 49 (P): HA 4.368 4.368 4.533 -0.165 RESID 49 (P): C 175.651 175.651 176.274 -0.623 RESID 49 (P): CA 64.181 64.181 63.336 0.845 RESID 49 (P): CB 32.697 32.697 32.167 0.530 RESID 50 (V): N 122.562 122.562 119.426 3.136 RESID 50 (V): HA 3.947 3.947 4.302 -0.355 RESID 50 (V): C 174.493 174.493 175.652 -1.159 RESID 50 (V): CA 63.811 63.811 60.716 3.095 RESID 50 (V): CB 32.168 32.168 34.306 -2.138 RESID 50 (V): H 8.123 8.123 7.888 0.235 RESID 51 (T): N 113.549 113.549 117.667 -4.118 RESID 51 (T): HA 5.372 5.372 4.923 0.449 RESID 51 (T): C 174.841 174.841 172.532 2.309 RESID 51 (T): CA 59.196 59.196 60.767 -1.571 RESID 51 (T): CB 72.703 72.703 72.316 0.387 RESID 51 (T): H 7.057 7.057 8.247 -1.190 RESID 52 (V): N 107.374 107.374 120.976 -13.602 RESID 52 (V): HA 5.514 5.514 5.087 0.427 RESID 52 (V): C 175.697 175.697 173.896 1.801 RESID 52 (V): CA 58.472 58.472 59.443 -0.971 RESID 52 (V): CB 34.774 34.774 34.764 0.010 RESID 52 (V): H 8.062 8.062 8.732 -0.670 RESID 53 (S): N 114.662 114.662 122.095 -7.433 RESID 53 (S): HA 4.690 4.690 4.969 -0.279 RESID 53 (S): CA 56.828 56.828 56.645 0.183 RESID 53 (S): CB 64.789 64.789 65.799 -1.010 RESID 53 (S): H 8.681 8.681 8.964 -0.283 RESID 54 (P): HA 4.776 4.776 4.711 0.065 RESID 54 (P): C 177.724 177.724 176.190 1.534 RESID 54 (P): CA 63.425 63.425 63.205 0.220 RESID 54 (P): CB 32.097 32.097 32.358 -0.260 RESID 55 (L): N 128.655 128.655 121.355 7.300 RESID 55 (L): HA 4.527 4.527 4.613 -0.086 RESID 55 (L): C 178.696 178.696 176.048 2.648 RESID 55 (L): CA 56.246 56.246 54.335 1.911 RESID 55 (L): CB 43.606 43.606 44.679 -1.073 RESID 55 (L): H 8.675 8.675 8.287 0.388 RESID 56 (D): N 126.651 126.651 125.252 1.399 RESID 56 (D): HA 4.709 4.709 4.829 -0.120 RESID 56 (D): C 177.729 177.729 176.820 0.909 RESID 56 (D): CA 53.623 53.623 54.604 -0.981 RESID 56 (D): CB 41.632 41.632 44.453 -2.821 RESID 56 (D): H 9.683 9.683 9.659 0.024 RESID 57 (G): N 109.299 109.299 109.499 -0.200 RESID 57 (G): C 174.558 174.558 174.242 0.316 RESID 57 (G): CA 45.955 45.955 44.921 1.034 RESID 57 (G): H 8.157 8.157 8.884 -0.727 RESID 58 (S): N 116.740 116.740 115.928 0.812 RESID 58 (S): HA 4.288 4.288 4.568 -0.280 RESID 58 (S): C 177.252 177.252 175.766 1.486 RESID 58 (S): CA 58.737 58.737 57.475 1.262 RESID 58 (S): CB 64.576 64.576 64.669 -0.093 RESID 58 (S): H 8.328 8.328 7.799 0.529 RESID 59 (S): N 119.768 119.768 116.378 3.390 RESID 59 (S): HA 4.046 4.046 4.148 -0.102 RESID 59 (S): C 176.671 176.671 175.661 1.010 RESID 59 (S): CA 61.691 61.691 60.147 1.544 RESID 59 (S): CB 63.154 63.154 62.909 0.245 RESID 59 (S): H 9.020 9.020 8.742 0.278 RESID 60 (E): N 119.133 119.133 119.803 -0.670 RESID 60 (E): HA 4.186 4.186 3.984 0.202 RESID 60 (E): C 177.435 177.435 176.979 0.456 RESID 60 (E): CA 60.033 60.033 58.398 1.635 RESID 60 (E): CB 28.226 28.226 29.704 -1.478 RESID 60 (E): H 8.832 8.832 7.946 0.886 RESID 61 (Q): N 118.818 118.818 113.712 5.106 RESID 61 (Q): HA 5.177 5.177 5.013 0.165 RESID 61 (Q): C 173.254 173.254 174.865 -1.611 RESID 61 (Q): CA 54.373 54.373 54.443 -0.070 RESID 61 (Q): CB 27.922 27.922 30.183 -2.261 RESID 61 (Q): H 7.648 7.648 7.505 0.143 RESID 62 (A): N 122.562 122.562 122.509 0.053 RESID 62 (A): HA 5.064 5.064 4.607 0.457 RESID 62 (A): C 176.637 176.637 174.999 1.638 RESID 62 (A): CA 51.179 51.179 50.931 0.248 RESID 62 (A): CB 20.595 20.595 21.617 -1.022 RESID 62 (A): H 7.315 7.315 6.880 0.435 RESID 63 (W): N 124.787 124.787 119.405 5.382 RESID 63 (W): HA 4.964 4.964 5.407 -0.443 RESID 63 (W): C 174.351 174.351 175.357 -1.006 RESID 63 (W): CA 55.902 55.902 56.110 -0.208 RESID 63 (W): CB 32.117 32.117 33.821 -1.704 RESID 63 (W): H 9.544 9.544 8.971 0.573 RESID 64 (I): N 122.482 122.482 119.168 3.314 RESID 64 (I): HA 4.694 4.694 5.007 -0.313 RESID 64 (I): C 177.078 177.078 174.287 2.791 RESID 64 (I): CA 61.031 61.031 60.485 0.546 RESID 64 (I): CB 40.369 40.369 41.715 -1.346 RESID 64 (I): H 10.235 10.235 9.388 0.847 RESID 65 (L): N 132.183 132.183 128.456 3.727 RESID 65 (L): HA 5.465 5.465 5.499 -0.034 RESID 65 (L): C 177.048 177.048 174.475 2.573 RESID 65 (L): CA 54.349 54.349 53.852 0.497 RESID 65 (L): CB 42.344 42.344 46.020 -3.676 RESID 65 (L): H 9.432 9.432 9.289 0.143 RESID 66 (R): N 120.807 120.807 125.904 -5.097 RESID 66 (R): HA 4.888 4.888 4.945 -0.057 RESID 66 (R): C 175.275 175.275 174.364 0.911 RESID 66 (R): CA 55.055 55.055 54.579 0.476 RESID 66 (R): CB 32.991 32.991 34.397 -1.406 RESID 66 (R): H 8.491 8.491 8.579 -0.088 RESID 67 (S): N 119.709 119.709 117.875 1.834 RESID 67 (S): HA 3.186 3.186 3.250 -0.064 RESID 67 (S): C 174.508 174.508 173.543 0.965 RESID 67 (S): CA 58.521 58.521 58.727 -0.206 RESID 67 (S): CB 62.590 62.590 63.088 -0.498 RESID 67 (S): H 8.557 8.557 8.602 -0.045 RESID 68 (Y): N 131.011 131.011 127.657 3.354 RESID 68 (Y): HA 4.448 4.448 4.636 -0.188 RESID 68 (Y): C 174.687 174.687 174.816 -0.129 RESID 68 (Y): CA 59.765 59.765 58.769 0.996 RESID 68 (Y): CB 38.988 38.988 40.869 -1.881 RESID 68 (Y): H 8.531 8.531 8.659 -0.128 RESID 69 (D): N 117.066 117.066 120.059 -2.993 RESID 69 (D): HA 4.625 4.625 4.856 -0.231 RESID 69 (D): C 176.455 176.455 176.301 0.154 RESID 69 (D): CA 53.091 53.091 53.993 -0.902 RESID 69 (D): CB 42.147 42.147 42.952 -0.805 RESID 69 (D): H 7.122 7.122 7.705 -0.583 RESID 70 (S): N 122.869 122.869 119.726 3.143 RESID 70 (S): HA 4.270 4.270 4.036 0.234 RESID 70 (S): C 177.010 177.010 176.054 0.956 RESID 70 (S): CA 60.837 60.837 61.633 -0.796 RESID 70 (S): CB 62.722 62.722 63.266 -0.544 RESID 70 (S): H 8.757 8.757 8.802 -0.045 RESID 71 (N): N 119.873 119.873 119.329 0.544 RESID 71 (N): HA 4.571 4.571 4.601 -0.030 RESID 71 (N): C 176.226 176.226 175.940 0.286 RESID 71 (N): CA 55.714 55.714 55.376 0.338 RESID 71 (N): CB 38.641 38.641 38.487 0.153 RESID 71 (N): H 8.342 8.342 8.656 -0.314 RESID 72 (S): N 112.202 112.202 113.193 -0.991 RESID 72 (S): HA 4.567 4.567 4.696 -0.129 RESID 72 (S): C 173.789 173.789 173.555 0.234 RESID 72 (S): CA 57.816 57.816 57.635 0.181 RESID 72 (S): CB 63.935 63.935 64.429 -0.494 RESID 72 (S): H 7.560 7.560 7.789 -0.229 RESID 73 (N): N 117.437 117.437 118.749 -1.312 RESID 73 (N): HA 4.534 4.534 4.462 0.072 RESID 73 (N): C 173.647 173.647 174.152 -0.505 RESID 73 (N): CA 54.523 54.523 54.483 0.041 RESID 73 (N): CB 37.213 37.213 37.064 0.149 RESID 73 (N): H 7.940 7.940 8.005 -0.065 RESID 74 (T): N 104.227 104.227 109.456 -5.229 RESID 74 (T): HA 5.477 5.477 5.140 0.337 RESID 74 (T): C 176.824 176.824 174.008 2.816 RESID 74 (T): CA 59.768 59.768 61.536 -1.768 RESID 74 (T): CB 71.985 71.985 70.142 1.843 RESID 74 (T): H 7.737 7.737 7.819 -0.082 RESID 75 (W): N 124.636 124.636 124.088 0.548 RESID 75 (W): HA 5.207 5.207 5.408 -0.201 RESID 75 (W): C 175.876 175.876 176.180 -0.304 RESID 75 (W): CA 57.606 57.606 56.116 1.490 RESID 75 (W): CB 33.516 33.516 33.578 -0.062 RESID 75 (W): H 9.442 9.442 9.263 0.179 RESID 76 (T): N 110.544 110.544 114.583 -4.039 RESID 76 (T): HA 5.129 5.129 4.916 0.213 RESID 76 (T): C 174.506 174.506 174.136 0.370 RESID 76 (T): CA 60.561 60.561 61.737 -1.176 RESID 76 (T): CB 71.688 71.688 70.210 1.478 RESID 76 (T): H 9.415 9.415 9.329 0.086 RESID 77 (I): N 121.567 121.567 123.251 -1.684 RESID 77 (I): HA 5.139 5.139 5.278 -0.139 RESID 77 (I): C 176.148 176.148 174.975 1.173 RESID 77 (I): CA 61.708 61.708 59.721 1.987 RESID 77 (I): CB 40.987 40.987 40.092 0.895 RESID 77 (I): H 9.255 9.255 8.678 0.577 RESID 78 (S): N 122.269 122.269 120.512 1.757 RESID 78 (S): HA 5.601 5.601 5.257 0.344 RESID 78 (S): CA 55.835 55.835 55.560 0.274 RESID 78 (S): CB 65.858 65.858 65.188 0.670 RESID 78 (S): H 9.226 9.226 8.876 0.350 RESID 79 (P): HA 3.864 3.864 4.262 -0.398 RESID 79 (P): C 178.175 178.175 178.362 -0.187 RESID 79 (P): CA 62.884 62.884 62.018 0.866 RESID 79 (P): CB 30.272 30.272 32.067 -1.795 RESID 80 (V): N 121.906 121.906 118.051 3.855 RESID 80 (V): HA 3.581 3.581 3.808 -0.227 RESID 80 (V): C 177.751 177.751 176.662 1.089 RESID 80 (V): CA 66.067 66.067 64.566 1.501 RESID 80 (V): CB 31.485 31.485 31.253 0.232 RESID 80 (V): H 7.328 7.328 8.030 -0.702 RESID 81 (G): N 104.643 104.643 107.524 -2.881 RESID 81 (G): C 174.979 174.979 174.426 0.553 RESID 81 (G): CA 45.088 45.088 45.271 -0.183 RESID 81 (G): H 8.949 8.949 8.316 0.633 RESID 82 (S): N 111.865 111.865 115.984 -4.119 RESID 82 (S): HA 4.646 4.646 4.814 -0.168 RESID 82 (S): CA 55.441 55.441 55.059 0.382 RESID 82 (S): CB 62.277 62.277 63.849 -1.572 RESID 82 (S): H 6.968 6.968 7.239 -0.271 RESID 83 (P): HA 4.347 4.347 4.457 -0.110 RESID 83 (P): C 176.660 176.660 176.875 -0.215 RESID 83 (P): CA 65.203 65.203 64.395 0.808 RESID 83 (P): CB 32.819 32.819 31.842 0.977 RESID 84 (N): N 116.542 116.542 115.664 0.878 RESID 84 (N): HA 5.001 5.001 4.639 0.362 RESID 84 (N): C 175.825 175.825 175.105 0.720 RESID 84 (N): CA 52.891 52.891 53.850 -0.959 RESID 84 (N): CB 38.744 38.744 38.313 0.431 RESID 84 (N): H 8.502 8.502 8.484 0.018 RESID 85 (S): N 114.633 114.633 113.993 0.640 RESID 85 (S): HA 4.624 4.624 4.842 -0.218 RESID 85 (S): C 172.963 172.963 172.318 0.645 RESID 85 (S): CA 59.210 59.210 57.732 1.478 RESID 85 (S): CB 64.697 64.697 66.430 -1.733 RESID 85 (S): H 7.980 7.980 7.857 0.123 RESID 86 (Q): N 119.016 119.016 118.768 0.248 RESID 86 (Q): HA 5.446 5.446 5.289 0.157 RESID 86 (Q): CA 54.452 54.452 54.292 0.160 RESID 86 (Q): CB 34.398 34.398 33.881 0.517 RESID 86 (Q): H 9.399 9.399 8.989 0.410 RESID 87 (I): N 119.691 119.691 120.980 -1.289 RESID 87 (I): HA 4.575 4.575 5.126 -0.551 RESID 87 (I): C 176.505 176.505 175.833 0.672 RESID 87 (I): CA 63.494 63.494 59.156 4.338 RESID 87 (I): CB 38.197 38.197 39.544 -1.347 RESID 87 (I): H 8.970 8.970 8.283 0.687 RESID 88 (G): N 118.378 118.378 114.816 3.562 RESID 88 (G): C 171.397 171.397 171.667 -0.270 RESID 88 (G): CA 43.604 43.604 44.917 -1.313 RESID 88 (G): H 9.752 9.752 9.058 0.694 RESID 89 (W): N 122.749 122.749 121.727 1.022 RESID 89 (W): HA 4.598 4.598 5.370 -0.772 RESID 89 (W): C 175.924 175.924 174.687 1.237 RESID 89 (W): CA 56.283 56.283 56.204 0.079 RESID 89 (W): CB 30.086 30.086 32.567 -2.481 RESID 89 (W): H 8.215 8.215 8.194 0.021 RESID 90 (G): N 116.305 116.305 109.961 6.344 RESID 90 (G): C 173.725 173.725 172.353 1.372 RESID 90 (G): CA 45.055 45.055 44.567 0.488 RESID 90 (G): H 8.922 8.922 8.136 0.786 RESID 91 (A): N 123.795 123.795 122.125 1.670 RESID 91 (A): HA 4.243 4.243 4.170 0.073 RESID 91 (A): C 178.510 178.510 178.901 -0.391 RESID 91 (A): CA 53.490 53.490 53.456 0.034 RESID 91 (A): CB 18.409 18.409 18.752 -0.343 RESID 91 (A): H 8.367 8.367 8.134 0.233 RESID 92 (G): N 108.871 108.871 112.698 -3.827 RESID 92 (G): C 174.528 174.528 174.856 -0.328 RESID 92 (G): CA 45.258 45.258 44.721 0.537 RESID 92 (G): H 8.776 8.776 8.614 0.162 RESID 93 (N): N 114.921 114.921 117.622 -2.701 RESID 93 (N): HA 4.449 4.449 4.736 -0.287 RESID 93 (N): C 172.774 172.774 173.803 -1.029 RESID 93 (N): CA 54.973 54.973 54.382 0.591 RESID 93 (N): CB 36.329 36.329 36.952 -0.623 RESID 93 (N): H 8.647 8.647 8.392 0.255 RESID 94 (V): N 112.437 112.437 118.038 -5.601 RESID 94 (V): HA 5.065 5.065 4.633 0.432 RESID 94 (V): CA 56.915 56.915 58.001 -1.086 RESID 94 (V): CB 34.155 34.155 35.986 -1.831 RESID 94 (V): H 6.989 6.989 7.536 -0.547 RESID 95 (P): HA 4.928 4.928 4.937 -0.009 RESID 95 (P): C 176.041 176.041 175.779 0.262 RESID 95 (P): CA 61.201 61.201 62.734 -1.533 RESID 95 (P): CB 30.725 30.725 31.684 -0.959 RESID 96 (V): N 113.564 113.564 114.723 -1.159 RESID 96 (V): HA 4.735 4.735 5.034 -0.299 RESID 96 (V): C 173.656 173.656 175.068 -1.412 RESID 96 (V): CA 58.853 58.853 58.867 -0.014 RESID 96 (V): CB 37.153 37.153 35.766 1.387 RESID 96 (V): H 8.199 8.199 8.797 -0.598 RESID 97 (V): N 122.328 122.328 122.604 -0.276 RESID 97 (V): HA 4.631 4.631 4.540 0.091 RESID 97 (V): C 174.776 174.776 175.254 -0.478 RESID 97 (V): CA 63.657 63.657 63.102 0.555 RESID 97 (V): CB 31.128 31.128 32.049 -0.921 RESID 97 (V): H 8.957 8.957 8.038 0.919 RESID 98 (L): N 130.258 130.258 125.001 5.257 RESID 98 (L): HA 5.050 5.050 4.930 0.120 RESID 98 (L): CA 52.823 52.823 51.382 1.441 RESID 98 (L): CB 46.118 46.118 44.860 1.258 RESID 98 (L): H 9.245 9.245 8.938 0.307 RESID 99 (P): HA 4.779 4.779 4.769 0.010 RESID 99 (P): CA 61.489 61.489 61.112 0.376 RESID 99 (P): CB 30.454 30.454 31.136 -0.682 RESID 100 (P): HA 3.985 3.985 4.604 -0.619 RESID 100 (P): C 177.309 177.309 175.904 1.405 RESID 100 (P): CA 63.824 63.824 63.138 0.686 RESID 100 (P): CB 32.105 32.105 32.152 -0.047 RESID 101 (N): N 119.284 119.284 124.605 -5.321 RESID 101 (N): HA 4.542 4.542 4.629 -0.087 RESID 101 (N): C 171.920 171.920 174.320 -2.400 RESID 101 (N): CA 53.200 53.200 53.877 -0.677 RESID 101 (N): CB 37.625 37.625 39.369 -1.744 RESID 101 (N): H 7.273 7.273 9.017 -1.744 RESID 102 (N): N 115.674 115.674 117.364 -1.690 RESID 102 (N): HA 3.918 3.918 4.680 -0.762 RESID 102 (N): C 173.264 173.264 174.000 -0.736 RESID 102 (N): CA 54.039 54.039 52.857 1.182 RESID 102 (N): CB 36.982 36.982 37.986 -1.004 RESID 102 (N): H 8.197 8.197 7.902 0.295 RESID 103 (Y): N 118.775 118.775 120.798 -2.023 RESID 103 (Y): HA 4.485 4.485 4.394 0.091 RESID 103 (Y): C 175.248 175.248 175.149 0.099 RESID 103 (Y): CA 57.490 57.490 59.336 -1.846 RESID 103 (Y): CB 37.532 37.532 37.980 -0.448 RESID 103 (Y): H 7.745 7.745 7.542 0.203 RESID 104 (V): N 116.205 116.205 115.302 0.903 RESID 104 (V): HA 4.977 4.977 4.863 0.114 RESID 104 (V): C 174.361 174.361 173.735 0.626 RESID 104 (V): CA 58.251 58.251 59.776 -1.525 RESID 104 (V): CB 35.543 35.543 35.538 0.005 RESID 104 (V): H 7.498 7.498 7.922 -0.424 RESID 105 (W): N 119.557 119.557 119.393 0.164 RESID 105 (W): HA 4.875 4.875 5.120 -0.245 RESID 105 (W): C 175.526 175.526 176.106 -0.580 RESID 105 (W): CA 54.884 54.884 55.429 -0.545 RESID 105 (W): CB 32.539 32.539 32.848 -0.309 RESID 105 (W): H 8.926 8.926 8.878 0.048 RESID 106 (T): N 120.480 120.480 119.964 0.516 RESID 106 (T): HA 4.966 4.966 4.919 0.047 RESID 106 (T): C 174.177 174.177 173.962 0.215 RESID 106 (T): CA 62.091 62.091 63.744 -1.653 RESID 106 (T): CB 69.649 69.649 69.469 0.180 RESID 106 (T): H 9.525 9.525 9.126 0.399 RESID 107 (L): N 127.146 127.146 128.214 -1.068 RESID 107 (L): HA 4.827 4.827 5.077 -0.250 RESID 107 (L): CA 53.709 53.709 53.435 0.274 RESID 107 (L): CB 41.523 41.523 42.944 -1.421 RESID 107 (L): H 7.591 7.591 8.783 -1.192 RESID 108 (T): N 119.928 119.928 120.582 -0.654 RESID 108 (T): HA 4.411 4.411 4.676 -0.265 RESID 108 (T): C 173.319 173.319 173.381 -0.062 RESID 108 (T): CA 62.243 62.243 61.019 1.224 RESID 108 (T): CB 70.138 70.138 71.466 -1.328 RESID 108 (T): H 8.141 8.141 8.855 -0.714 RESID 109 (L): N 130.557 130.557 128.482 2.075 RESID 109 (L): HA 3.545 3.545 4.060 -0.515 RESID 109 (L): C 175.217 175.217 177.149 -1.932 RESID 109 (L): CA 55.286 55.286 55.458 -0.172 RESID 109 (L): CB 40.606 40.606 42.472 -1.866 RESID 109 (L): H 8.924 8.924 8.614 0.310 RESID 110 (T): N 120.160 120.160 113.603 6.557 RESID 110 (T): HA 4.911 4.911 4.626 0.285 RESID 110 (T): CA 60.141 60.141 60.546 -0.405 RESID 110 (T): CB 72.785 72.785 70.682 2.103 RESID 110 (T): H 7.677 7.677 8.438 -0.761 RESID 111 (S): HA 4.204 4.204 4.263 -0.059 RESID 111 (S): C 174.755 174.755 175.187 -0.432 RESID 111 (S): CA 60.710 60.710 59.543 1.167 RESID 111 (S): CB 62.660 62.660 62.930 -0.270 RESID 112 (G): N 107.313 107.313 108.410 -1.097 RESID 112 (G): C 173.023 173.023 172.758 0.265 RESID 112 (G): CA 44.150 44.150 45.117 -0.967 RESID 112 (G): H 8.249 8.249 7.579 0.670 RESID 113 (G): N 105.618 105.618 107.721 -2.103 RESID 113 (G): C 175.844 175.844 171.945 3.899 RESID 113 (G): CA 42.759 42.759 45.547 -2.788 RESID 113 (G): H 7.444 7.444 7.297 0.147 RESID 114 (Y): N 121.548 121.548 118.286 3.262 RESID 114 (Y): HA 4.852 4.852 5.447 -0.595 RESID 114 (Y): C 175.605 175.605 174.185 1.420 RESID 114 (Y): CA 61.263 61.263 56.601 4.662 RESID 114 (Y): CB 38.933 38.933 43.573 -4.640 RESID 114 (Y): H 9.677 9.677 8.992 0.685 RESID 115 (N): N 123.274 123.274 117.561 5.713 RESID 115 (N): HA 5.098 5.098 5.217 -0.119 RESID 115 (N): C 174.355 174.355 173.127 1.228 RESID 115 (N): CA 51.046 51.046 52.344 -1.298 RESID 115 (N): CB 40.349 40.349 42.794 -2.445 RESID 115 (N): H 9.350 9.350 9.001 0.349 RESID 116 (I): N 130.611 130.611 122.026 8.585 RESID 116 (I): HA 4.239 4.239 4.857 -0.618 RESID 116 (I): C 173.998 173.998 174.237 -0.239 RESID 116 (I): CA 62.199 62.199 59.891 2.308 RESID 116 (I): CB 37.100 37.100 39.880 -2.780 RESID 116 (I): H 9.473 9.473 8.307 1.166 RESID 117 (Q): N 121.633 121.633 125.220 -3.587 RESID 117 (Q): HA 5.935 5.935 5.026 0.909 RESID 117 (Q): C 177.902 177.902 176.012 1.890 RESID 117 (Q): CA 53.320 53.320 53.953 -0.633 RESID 117 (Q): CB 37.457 37.457 33.576 3.881 RESID 117 (Q): H 8.781 8.781 8.631 0.150 RESID 118 (D): N 116.836 116.836 119.812 -2.976 RESID 118 (D): HA 4.783 4.783 3.942 0.841 RESID 118 (D): C 178.084 178.084 176.631 1.453 RESID 118 (D): CA 54.770 54.770 56.211 -1.441 RESID 118 (D): CB 40.368 40.368 41.235 -0.867 RESID 118 (D): H 9.330 9.330 8.502 0.828 RESID 119 (G): N 111.037 111.037 107.803 3.234 RESID 119 (G): C 174.196 174.196 175.408 -1.212 RESID 119 (G): CA 46.976 46.976 45.069 1.907 RESID 119 (G): H 8.986 8.986 8.356 0.630 RESID 120 (K): N 114.809 114.809 122.261 -7.452 RESID 120 (K): HA 4.349 4.349 4.549 -0.200 RESID 120 (K): C 175.174 175.174 175.981 -0.807 RESID 120 (K): CA 55.933 55.933 54.073 1.860 RESID 120 (K): CB 32.476 32.476 32.475 0.001 RESID 120 (K): H 7.045 7.045 8.662 -1.617 RESID 121 (R): N 116.291 116.291 113.804 2.487 RESID 121 (R): HA 3.586 3.586 4.067 -0.481 RESID 121 (R): C 175.097 175.097 177.230 -2.133 RESID 121 (R): CA 58.069 58.069 57.206 0.863 RESID 121 (R): CB 26.623 26.623 27.163 -0.540 RESID 121 (R): H 7.683 7.683 8.485 -0.802 RESID 122 (T): N 113.730 113.730 109.378 4.352 RESID 122 (T): HA 4.540 4.540 4.233 0.307 RESID 122 (T): C 175.302 175.302 174.601 0.701 RESID 122 (T): CA 62.871 62.871 64.063 -1.192 RESID 122 (T): CB 71.552 71.552 69.775 1.777 RESID 122 (T): H 11.059 11.059 8.065 2.994 RESID 123 (V): N 118.350 118.350 114.778 3.572 RESID 123 (V): HA 4.810 4.810 4.601 0.209 RESID 123 (V): C 174.730 174.730 173.795 0.935 RESID 123 (V): CA 60.311 60.311 60.263 0.048 RESID 123 (V): CB 37.082 37.082 34.943 2.139 RESID 123 (V): H 8.181 8.181 7.801 0.380 RESID 124 (S): N 113.053 113.053 113.862 -0.809 RESID 124 (S): HA 5.820 5.820 5.162 0.658 RESID 124 (S): C 175.521 175.521 173.382 2.139 RESID 124 (S): CA 58.087 58.087 57.052 1.035 RESID 124 (S): CB 67.405 67.405 65.953 1.452 RESID 124 (S): H 9.138 9.138 8.652 0.486 RESID 125 (W): N 124.900 124.900 124.606 0.294 RESID 125 (W): HA 5.610 5.610 4.997 0.613 RESID 125 (W): C 178.114 178.114 177.489 0.625 RESID 125 (W): CA 55.474 55.474 56.054 -0.580 RESID 125 (W): CB 30.023 30.023 28.803 1.220 RESID 125 (W): H 8.843 8.843 7.904 0.939 RESID 126 (S): N 119.243 119.243 113.769 5.474 RESID 126 (S): HA 5.443 5.443 5.364 0.079 RESID 126 (S): C 171.668 171.668 172.893 -1.225 RESID 126 (S): CA 58.696 58.696 57.174 1.522 RESID 126 (S): CB 66.176 66.176 66.233 -0.057 RESID 126 (S): H 9.835 9.835 9.244 0.591 RESID 127 (L): N 113.708 113.708 117.581 -3.873 RESID 127 (L): HA 5.155 5.155 4.660 0.495 RESID 127 (L): C 176.563 176.563 176.512 0.051 RESID 127 (L): CA 52.645 52.645 53.532 -0.887 RESID 127 (L): CB 43.696 43.696 45.252 -1.556 RESID 127 (L): H 6.559 6.559 8.322 -1.763 RESID 128 (N): N 121.739 121.739 118.136 3.603 RESID 128 (N): HA 4.689 4.689 5.029 -0.340 RESID 128 (N): C 175.452 175.452 175.543 -0.091 RESID 128 (N): CA 56.007 56.007 54.673 1.334 RESID 128 (N): CB 39.291 39.291 40.908 -1.617 RESID 128 (N): H 8.662 8.662 9.642 -0.980 RESID 129 (N): N 119.586 119.586 116.675 2.911 RESID 129 (N): HA 4.997 4.997 4.864 0.133 RESID 129 (N): C 175.900 175.900 174.781 1.119 RESID 129 (N): CA 54.233 54.233 52.905 1.328 RESID 129 (N): CB 41.256 41.256 38.940 2.316 RESID 129 (N): H 10.962 10.962 8.664 2.298 RESID 130 (A): N 128.292 128.292 121.476 6.816 RESID 130 (A): HA 3.570 3.570 4.045 -0.475 RESID 130 (A): C 172.620 172.620 176.479 -3.859 RESID 130 (A): CA 52.639 52.639 53.358 -0.719 RESID 130 (A): CB 16.100 16.100 16.464 -0.364 RESID 130 (A): H 10.629 10.629 8.315 2.314 RESID 131 (T): N 105.584 105.584 110.110 -4.526 RESID 131 (T): HA 4.462 4.462 4.467 -0.005 RESID 131 (T): C 173.552 173.552 174.223 -0.671 RESID 131 (T): CA 58.338 58.338 60.108 -1.770 RESID 131 (T): CB 71.569 71.569 70.850 0.719 RESID 131 (T): H 7.092 7.092 8.219 -1.127 RESID 132 (A): N 121.773 121.773 123.028 -1.255 RESID 132 (A): HA 3.749 3.749 4.065 -0.316 RESID 132 (A): C 178.819 178.819 178.549 0.270 RESID 132 (A): CA 54.284 54.284 52.693 1.591 RESID 132 (A): CB 18.227 18.227 18.446 -0.219 RESID 132 (A): H 8.952 8.952 8.460 0.492 RESID 133 (G): N 113.965 113.965 110.585 3.380 RESID 133 (G): C 173.453 173.453 174.607 -1.154 RESID 133 (G): CA 45.166 45.166 44.954 0.212 RESID 133 (G): H 9.016 9.016 8.503 0.513 RESID 134 (E): N 123.460 123.460 121.390 2.070 RESID 134 (E): HA 3.958 3.958 4.227 -0.269 RESID 134 (E): C 176.120 176.120 175.656 0.464 RESID 134 (E): CA 57.399 57.399 56.360 1.039 RESID 134 (E): CB 31.385 31.385 30.553 0.832 RESID 134 (E): H 7.598 7.598 7.778 -0.180 RESID 135 (E): N 122.633 122.633 125.460 -2.827 RESID 135 (E): HA 4.311 4.311 4.346 -0.035 RESID 135 (E): C 176.014 176.014 176.549 -0.535 RESID 135 (E): CA 56.182 56.182 55.920 0.262 RESID 135 (E): CB 29.453 29.453 30.105 -0.652 RESID 135 (E): H 8.258 8.258 8.634 -0.376 RESID 136 (V): N 123.635 123.635 125.656 -2.021 RESID 136 (V): HA 3.692 3.692 3.767 -0.075 RESID 136 (V): C 173.932 173.932 175.117 -1.185 RESID 136 (V): CA 63.832 63.832 63.237 0.595 RESID 136 (V): CB 31.864 31.864 32.529 -0.664 RESID 136 (V): H 7.267 7.267 8.427 -1.160 RESID 137 (S): N 118.950 118.950 120.571 -1.621 RESID 137 (S): HA 4.887 4.887 5.235 -0.348 RESID 137 (S): C 173.780 173.780 173.204 0.576 RESID 137 (S): CA 57.895 57.895 56.679 1.216 RESID 137 (S): CB 65.027 65.027 67.008 -1.981 RESID 137 (S): H 8.454 8.454 8.551 -0.097 RESID 138 (I): N 123.511 123.511 119.768 3.743 RESID 138 (I): HA 4.248 4.248 4.962 -0.714 RESID 138 (I): C 176.142 176.142 175.550 0.592 RESID 138 (I): CA 60.850 60.850 59.549 1.301 RESID 138 (I): CB 38.595 38.595 41.801 -3.206 RESID 138 (I): H 7.915 7.915 8.188 -0.273 RESID 139 (G): N 115.638 115.638 110.948 4.690 RESID 139 (G): C 171.947 171.947 173.281 -1.334 RESID 139 (G): CA 47.086 47.086 45.404 1.682 RESID 139 (G): H 8.490 8.490 8.455 0.035 RESID 140 (A): N 128.563 128.563 121.255 7.308 RESID 140 (A): HA 4.396 4.396 4.355 0.041 RESID 140 (A): C 177.956 177.956 177.222 0.734 RESID 140 (A): CA 52.646 52.646 54.639 -1.993 RESID 140 (A): CB 19.204 19.204 18.844 0.360 RESID 140 (A): H 8.531 8.531 8.431 0.100 RESID 141 (D): N 120.886 120.886 114.508 6.378 RESID 141 (D): HA 4.598 4.598 4.589 0.009 RESID 141 (D): C 175.411 175.411 174.365 1.046 RESID 141 (D): CA 53.916 53.916 53.527 0.389 RESID 141 (D): CB 40.692 40.692 42.502 -1.810 RESID 141 (D): H 8.507 8.507 7.719 0.788 RESID 142 (A): N 125.604 125.604 122.588 3.016 RESID 142 (A): HA 4.517 4.517 4.669 -0.152 RESID 142 (A): C 177.671 177.671 178.001 -0.330 RESID 142 (A): CA 51.993 51.993 51.469 0.524 RESID 142 (A): CB 21.535 21.535 21.060 0.475 RESID 142 (A): H 7.894 7.894 8.223 -0.329 RESID 143 (T): N 118.085 118.085 117.747 0.338 RESID 143 (T): HA 3.744 3.744 4.124 -0.380 RESID 143 (T): C 175.464 175.464 175.209 0.255 RESID 143 (T): CA 64.548 64.548 64.955 -0.407 RESID 143 (T): CB 69.305 69.305 68.877 0.428 RESID 143 (T): H 8.268 8.268 8.903 -0.635 RESID 144 (F): N 118.635 118.635 116.283 2.352 RESID 144 (F): HA 4.346 4.346 4.696 -0.350 RESID 144 (F): C 176.209 176.209 175.013 1.196 RESID 144 (F): CA 61.462 61.462 57.895 3.567 RESID 144 (F): CB 39.604 39.604 39.497 0.107 RESID 144 (F): H 8.719 8.719 8.015 0.704 RESID 145 (S): N 113.446 113.446 114.256 -0.810 RESID 145 (S): HA 4.866 4.866 4.061 0.805 RESID 145 (S): C 176.605 176.605 175.265 1.340 RESID 145 (S): CA 59.432 59.432 57.327 2.105 RESID 145 (S): CB 62.167 62.167 63.408 -1.241 RESID 145 (S): H 8.657 8.657 7.228 1.429 RESID 146 (G): N 109.277 109.277 109.710 -0.433 RESID 146 (G): C 174.293 174.293 173.604 0.689 RESID 146 (G): CA 44.940 44.940 45.563 -0.623 RESID 146 (G): H 7.467 7.467 7.586 -0.119 RESID 147 (R): N 122.863 122.863 117.840 5.023 RESID 147 (R): HA 5.441 5.441 4.991 0.450 RESID 147 (R): C 173.849 173.849 174.641 -0.792 RESID 147 (R): CA 52.227 52.227 53.829 -1.602 RESID 147 (R): CB 32.597 32.597 32.769 -0.172 RESID 147 (R): H 7.556 7.556 6.867 0.689 RESID 148 (W): N 118.465 118.465 121.337 -2.872 RESID 148 (W): HA 4.846 4.846 5.137 -0.291 RESID 148 (W): C 174.353 174.353 174.331 0.022 RESID 148 (W): CA 55.662 55.662 56.922 -1.260 RESID 148 (W): CB 31.999 31.999 33.309 -1.310 RESID 148 (W): H 8.709 8.709 9.291 -0.582 RESID 149 (V): N 125.852 125.852 118.139 7.713 RESID 149 (V): HA 4.143 4.143 4.572 -0.429 RESID 149 (V): C 173.613 173.613 173.345 0.268 RESID 149 (V): CA 61.740 61.740 59.886 1.853 RESID 149 (V): CB 32.383 32.383 35.166 -2.783 RESID 149 (V): H 9.700 9.700 8.840 0.860 RESID 150 (I): N 125.140 125.140 127.450 -2.310 RESID 150 (I): HA 4.862 4.862 5.116 -0.254 RESID 150 (I): C 175.661 175.661 174.264 1.397 RESID 150 (I): CA 60.821 60.821 59.480 1.341 RESID 150 (I): CB 38.820 38.820 39.644 -0.824 RESID 150 (I): H 7.747 7.747 8.010 -0.263 RESID 151 (E): N 126.762 126.762 126.968 -0.206 RESID 151 (E): HA 4.880 4.880 4.843 0.037 RESID 151 (E): C 174.424 174.424 174.817 -0.393 RESID 151 (E): CA 54.796 54.796 54.042 0.754 RESID 151 (E): CB 34.251 34.251 33.752 0.499 RESID 151 (E): H 8.892 8.892 8.761 0.131 RESID 152 (K): N 126.299 126.299 122.319 3.980 RESID 152 (K): HA 3.861 3.861 3.853 0.008 RESID 152 (K): C 176.282 176.282 176.626 -0.344 RESID 152 (K): CA 57.505 57.505 56.875 0.630 RESID 152 (K): CB 33.336 33.336 32.688 0.648 RESID 152 (K): H 8.640 8.640 8.359 0.281 N HA C CA CB H RESID 8 (H): ----- -0.185 ----- -0.684 -1.207 ----- RESID 9 (H): ----- 0.414 ----- -2.330 0.464 ----- RESID 10 (H): 5.911 -0.268 -0.190 0.368 -0.949 0.851 RESID 11 (S): 3.048 0.347 0.278 -1.466 0.816 -0.000 RESID 12 (G): 3.972 ----- 1.623 0.944 ----- 0.391 RESID 13 (D): 0.966 -0.262 1.004 1.913 -2.494 0.526 RESID 14 (S): 0.741 0.338 ----- -1.274 0.476 -0.010 RESID 15 (P): ----- 1.419 0.933 -0.073 0.720 ----- RESID 16 (A): -2.791 0.016 0.275 0.484 -0.319 0.229 RESID 17 (V): -0.392 0.103 0.860 -0.417 0.053 0.423 RESID 18 (T): -2.232 -0.049 -0.520 0.218 0.519 -0.131 RESID 19 (L): 5.336 0.324 0.546 -0.182 1.983 -0.206 RESID 20 (S): -0.838 0.105 1.021 -0.671 -0.400 -0.613 RESID 21 (A): 1.432 -0.263 0.421 1.690 -0.211 0.517 RESID 22 (G): -1.489 ----- -1.314 0.216 ----- -0.455 RESID 23 (N): 0.716 0.258 0.628 -0.890 -0.555 -0.338 RESID 24 (Y): -0.883 0.120 1.177 0.879 0.204 0.981 RESID 25 (I): 2.185 0.071 1.137 0.840 -0.352 -0.027 RESID 26 (I): 1.339 -0.224 -0.143 0.259 1.062 0.695 RESID 27 (Y): -2.769 0.558 0.460 -0.092 0.658 0.237 RESID 28 (N): 1.967 -0.199 -1.659 2.014 1.723 0.067 RESID 29 (R): -5.273 -0.149 -3.796 0.929 0.236 -0.388 RESID 30 (V): -0.367 0.084 -0.171 -2.079 -2.053 1.047 RESID 31 (L): 9.242 0.572 2.763 -1.732 4.216 1.311 RESID 32 (S): 2.741 0.287 ----- 1.201 -2.572 0.803 RESID 33 (P): ----- -0.545 -1.872 1.184 0.599 ----- RESID 34 (R): -7.660 0.230 -0.709 -1.133 0.997 -0.166 RESID 35 (G): 2.246 ----- -0.606 1.811 ----- 0.641 RESID 36 (E): -0.862 -0.376 1.463 0.582 -1.827 0.007 RESID 37 (K): 3.500 0.225 0.108 -0.115 0.578 0.056 RESID 38 (L): 4.036 -0.731 -1.517 -0.331 -0.160 1.659 RESID 39 (A): 2.737 0.020 2.047 -0.465 0.613 0.132 RESID 40 (L): 2.410 -0.273 1.676 0.771 0.467 0.945 RESID 41 (T): 1.895 -0.299 -0.966 1.464 1.192 0.694 RESID 42 (Y): 0.884 0.509 ----- -3.920 -0.456 0.493 RESID 43 (P): ----- 0.165 ----- 0.389 0.465 ----- RESID 44 (G): 9.548 ----- -1.741 0.572 ----- 0.617 RESID 45 (R): -2.595 0.032 1.445 0.204 1.400 -0.862 RESID 46 (Q): 0.312 -0.070 0.706 1.742 1.033 0.210 RESID 47 (R): -6.806 -0.518 -0.431 1.561 0.799 1.033 RESID 48 (T): 0.216 0.282 ----- 0.915 0.866 0.478 RESID 49 (P): ----- -0.165 -0.623 0.845 0.530 ----- RESID 50 (V): 3.136 -0.355 -1.159 3.095 -2.138 0.235 RESID 51 (T): -4.118 0.449 2.309 -1.571 0.387 -1.190 RESID 52 (V): -13.602 0.427 1.801 -0.971 0.010 -0.670 RESID 53 (S): -7.433 -0.279 ----- 0.183 -1.010 -0.283 RESID 54 (P): ----- 0.065 1.534 0.220 -0.260 ----- RESID 55 (L): 7.300 -0.086 2.648 1.911 -1.073 0.388 RESID 56 (D): 1.399 -0.120 0.909 -0.981 -2.821 0.024 RESID 57 (G): -0.200 ----- 0.316 1.034 ----- -0.727 RESID 58 (S): 0.812 -0.280 1.486 1.262 -0.093 0.529 RESID 59 (S): 3.390 -0.102 1.010 1.544 0.245 0.278 RESID 60 (E): -0.670 0.202 0.456 1.635 -1.478 0.886 RESID 61 (Q): 5.106 0.165 -1.611 -0.070 -2.261 0.143 RESID 62 (A): 0.053 0.457 1.638 0.248 -1.022 0.435 RESID 63 (W): 5.382 -0.443 -1.006 -0.208 -1.704 0.573 RESID 64 (I): 3.314 -0.313 2.791 0.546 -1.346 0.847 RESID 65 (L): 3.727 -0.034 2.573 0.497 -3.676 0.143 RESID 66 (R): -5.097 -0.057 0.911 0.476 -1.406 -0.088 RESID 67 (S): 1.834 -0.064 0.965 -0.206 -0.498 -0.045 RESID 68 (Y): 3.354 -0.188 -0.129 0.996 -1.881 -0.128 RESID 69 (D): -2.993 -0.231 0.154 -0.902 -0.805 -0.583 RESID 70 (S): 3.143 0.234 0.956 -0.796 -0.544 -0.045 RESID 71 (N): 0.544 -0.030 0.286 0.338 0.153 -0.314 RESID 72 (S): -0.991 -0.129 0.234 0.181 -0.494 -0.229 RESID 73 (N): -1.312 0.072 -0.505 0.041 0.149 -0.065 RESID 74 (T): -5.229 0.337 2.816 -1.768 1.843 -0.082 RESID 75 (W): 0.548 -0.201 -0.304 1.490 -0.062 0.179 RESID 76 (T): -4.039 0.213 0.370 -1.176 1.478 0.086 RESID 77 (I): -1.684 -0.139 1.173 1.987 0.895 0.577 RESID 78 (S): 1.757 0.344 ----- 0.274 0.670 0.350 RESID 79 (P): ----- -0.398 -0.187 0.866 -1.795 ----- RESID 80 (V): 3.855 -0.227 1.089 1.501 0.232 -0.702 RESID 81 (G): -2.881 ----- 0.553 -0.183 ----- 0.633 RESID 82 (S): -4.119 -0.168 ----- 0.382 -1.572 -0.271 RESID 83 (P): ----- -0.110 -0.215 0.808 0.977 ----- RESID 84 (N): 0.878 0.362 0.720 -0.959 0.431 0.018 RESID 85 (S): 0.640 -0.218 0.645 1.478 -1.733 0.123 RESID 86 (Q): 0.248 0.157 ----- 0.160 0.517 0.410 RESID 87 (I): -1.289 -0.551 0.672 4.338 -1.347 0.687 RESID 88 (G): 3.562 ----- -0.270 -1.313 ----- 0.694 RESID 89 (W): 1.022 -0.772 1.237 0.079 -2.481 0.021 RESID 90 (G): 6.344 ----- 1.372 0.488 ----- 0.786 RESID 91 (A): 1.670 0.073 -0.391 0.034 -0.343 0.233 RESID 92 (G): -3.827 ----- -0.328 0.537 ----- 0.162 RESID 93 (N): -2.701 -0.287 -1.029 0.591 -0.623 0.255 RESID 94 (V): -5.601 0.432 ----- -1.086 -1.831 -0.547 RESID 95 (P): ----- -0.009 0.262 -1.533 -0.959 ----- RESID 96 (V): -1.159 -0.299 -1.412 -0.014 1.387 -0.598 RESID 97 (V): -0.276 0.091 -0.478 0.555 -0.921 0.919 RESID 98 (L): 5.257 0.120 ----- 1.441 1.258 0.307 RESID 99 (P): ----- 0.010 ----- 0.376 -0.682 ----- RESID 100 (P): ----- -0.619 1.405 0.686 -0.047 ----- RESID 101 (N): -5.321 -0.087 -2.400 -0.677 -1.744 -1.744 RESID 102 (N): -1.690 -0.762 -0.736 1.182 -1.004 0.295 RESID 103 (Y): -2.023 0.091 0.099 -1.846 -0.448 0.203 RESID 104 (V): 0.903 0.114 0.626 -1.525 0.005 -0.424 RESID 105 (W): 0.164 -0.245 -0.580 -0.545 -0.309 0.048 RESID 106 (T): 0.516 0.047 0.215 -1.653 0.180 0.399 RESID 107 (L): -1.068 -0.250 ----- 0.274 -1.421 -1.192 RESID 108 (T): -0.654 -0.265 -0.062 1.224 -1.328 -0.714 RESID 109 (L): 2.075 -0.515 -1.932 -0.172 -1.866 0.310 RESID 110 (T): 6.557 0.285 ----- -0.405 2.103 -0.761 RESID 111 (S): ----- -0.059 -0.432 1.167 -0.270 ----- RESID 112 (G): -1.097 ----- 0.265 -0.967 ----- 0.670 RESID 113 (G): -2.103 ----- 3.899 -2.788 ----- 0.147 RESID 114 (Y): 3.262 -0.595 1.420 4.662 -4.640 0.685 RESID 115 (N): 5.713 -0.119 1.228 -1.298 -2.445 0.349 RESID 116 (I): 8.585 -0.618 -0.239 2.308 -2.780 1.166 RESID 117 (Q): -3.587 0.909 1.890 -0.633 3.881 0.150 RESID 118 (D): -2.976 0.841 1.453 -1.441 -0.867 0.828 RESID 119 (G): 3.234 ----- -1.212 1.907 ----- 0.630 RESID 120 (K): -7.452 -0.200 -0.807 1.860 0.001 -1.617 RESID 121 (R): 2.487 -0.481 -2.133 0.863 -0.540 -0.802 RESID 122 (T): 4.352 0.307 0.701 -1.192 1.777 2.994 RESID 123 (V): 3.572 0.209 0.935 0.048 2.139 0.380 RESID 124 (S): -0.809 0.658 2.139 1.035 1.452 0.486 RESID 125 (W): 0.294 0.613 0.625 -0.580 1.220 0.939 RESID 126 (S): 5.474 0.079 -1.225 1.522 -0.057 0.591 RESID 127 (L): -3.873 0.495 0.051 -0.887 -1.556 -1.763 RESID 128 (N): 3.603 -0.340 -0.091 1.334 -1.617 -0.980 RESID 129 (N): 2.911 0.133 1.119 1.328 2.316 2.298 RESID 130 (A): 6.816 -0.475 -3.859 -0.719 -0.364 2.314 RESID 131 (T): -4.526 -0.005 -0.671 -1.770 0.719 -1.127 RESID 132 (A): -1.255 -0.316 0.270 1.591 -0.219 0.492 RESID 133 (G): 3.380 ----- -1.154 0.212 ----- 0.513 RESID 134 (E): 2.070 -0.269 0.464 1.039 0.832 -0.180 RESID 135 (E): -2.827 -0.035 -0.535 0.262 -0.652 -0.376 RESID 136 (V): -2.021 -0.075 -1.185 0.595 -0.664 -1.160 RESID 137 (S): -1.621 -0.348 0.576 1.216 -1.981 -0.097 RESID 138 (I): 3.743 -0.714 0.592 1.301 -3.206 -0.273 RESID 139 (G): 4.690 ----- -1.334 1.682 ----- 0.035 RESID 140 (A): 7.308 0.041 0.734 -1.993 0.360 0.100 RESID 141 (D): 6.378 0.009 1.046 0.389 -1.810 0.788 RESID 142 (A): 3.016 -0.152 -0.330 0.524 0.475 -0.329 RESID 143 (T): 0.338 -0.380 0.255 -0.407 0.428 -0.635 RESID 144 (F): 2.352 -0.350 1.196 3.567 0.107 0.704 RESID 145 (S): -0.810 0.805 1.340 2.105 -1.241 1.429 RESID 146 (G): -0.433 ----- 0.689 -0.623 ----- -0.119 RESID 147 (R): 5.023 0.450 -0.792 -1.602 -0.172 0.689 RESID 148 (W): -2.872 -0.291 0.022 -1.260 -1.310 -0.582 RESID 149 (V): 7.713 -0.429 0.268 1.853 -2.783 0.860 RESID 150 (I): -2.310 -0.254 1.397 1.341 -0.824 -0.263 RESID 151 (E): -0.206 0.037 -0.393 0.754 0.499 0.131 RESID 152 (K): 3.980 0.008 -0.344 0.630 0.648 0.281 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 132 Average Difference: -0.685 +/- 3.818 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 162 Average Difference: -0.002 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 129 Average Difference: -0.261 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 146 Average Difference: -0.250 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 130 Average Difference: 0.293 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 132 Average Difference: -0.174 +/- 0.722 ppm