For BMRB entry 18712: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 118.848 0.277 RESID 4 (V): HA 4.070 4.070 4.105 -0.035 RESID 4 (V): CA 62.500 62.500 61.983 0.516 RESID 4 (V): CB 32.969 32.969 34.140 -1.171 RESID 4 (V): H 7.998 7.998 7.565 0.433 RESID 5 (Y): N 122.640 122.640 125.703 -3.063 RESID 5 (Y): HA 4.674 4.674 4.755 -0.081 RESID 5 (Y): CA 58.281 58.281 57.685 0.596 RESID 5 (Y): CB 38.594 38.594 37.797 0.797 RESID 5 (Y): H 8.305 8.305 8.478 -0.173 RESID 6 (T): N 114.861 114.861 118.018 -3.157 RESID 6 (T): HA 4.548 4.548 4.507 0.041 RESID 6 (T): CA 61.796 61.796 61.267 0.530 RESID 6 (T): CB 70.234 70.234 69.453 0.781 RESID 6 (T): H 8.003 8.003 8.274 -0.271 RESID 7 (S): N 118.140 118.140 120.790 -2.650 RESID 7 (S): HA 4.600 4.600 4.897 -0.297 RESID 7 (S): CA 57.578 57.578 57.410 0.168 RESID 7 (S): CB 64.609 64.609 64.507 0.102 RESID 7 (S): H 8.487 8.487 8.176 0.311 RESID 8 (I): N 121.375 121.375 121.731 -0.356 RESID 8 (I): HA 4.627 4.627 4.149 0.478 RESID 8 (I): CA 60.390 60.390 61.103 -0.713 RESID 8 (I): CB 40.000 40.000 38.827 1.173 RESID 8 (I): H 8.139 8.139 8.194 -0.055 RESID 9 (H): N 125.734 125.734 125.694 0.040 RESID 9 (H): HA 4.768 4.768 4.694 0.074 RESID 9 (H): CB 32.617 32.617 31.527 1.090 RESID 9 (H): H 8.743 8.743 8.679 0.064 RESID 10 (I): N 125.875 125.875 122.146 3.729 RESID 10 (I): HA 4.806 4.806 4.588 0.218 RESID 10 (I): CB 39.297 39.297 38.834 0.463 RESID 10 (I): H 8.035 8.035 8.585 -0.550 RESID 11 (E): N 129.438 129.438 127.479 1.959 RESID 11 (E): HA 4.472 4.472 4.398 0.074 RESID 11 (E): CA 54.062 54.062 55.146 -1.084 RESID 11 (E): CB 32.617 32.617 32.129 0.488 RESID 11 (E): H 8.934 8.934 8.941 -0.007 RESID 12 (E): N 123.983 123.983 120.638 3.345 RESID 12 (E): HA 4.752 4.752 4.815 -0.063 RESID 12 (E): CA 54.062 54.062 55.592 -1.530 RESID 12 (E): CB 32.617 32.617 31.746 0.871 RESID 12 (E): H 8.192 8.192 8.432 -0.240 RESID 13 (Y): N 122.826 122.826 123.625 -0.799 RESID 13 (Y): HA 4.741 4.741 4.706 0.035 RESID 13 (Y): CB 42.812 42.812 41.319 1.493 RESID 13 (Y): H 8.926 8.926 8.739 0.187 RESID 14 (E): N 119.329 119.329 122.317 -2.988 RESID 14 (E): HA 5.647 5.647 4.532 1.115 RESID 14 (E): CA 54.765 54.765 55.470 -0.705 RESID 14 (E): CB 34.375 34.375 32.645 1.730 RESID 14 (E): H 8.716 8.716 8.551 0.165 RESID 15 (S): N 116.172 116.172 117.122 -0.950 RESID 15 (S): HA 4.616 4.616 4.637 -0.021 RESID 15 (S): CA 57.578 57.578 58.723 -1.145 RESID 15 (S): CB 66.015 66.015 64.388 1.627 RESID 15 (S): H 8.922 8.922 8.175 0.747 RESID 16 (E): N 125.172 125.172 125.513 -0.341 RESID 16 (E): HA 5.082 5.082 4.825 0.257 RESID 16 (E): CA 54.062 54.062 53.782 0.279 RESID 16 (E): CB 32.969 32.969 33.713 -0.744 RESID 16 (E): H 8.587 8.587 8.307 0.280 RESID 17 (A): N 124.890 124.890 127.018 -2.128 RESID 17 (A): HA 4.969 4.969 4.388 0.581 RESID 17 (A): CA 50.547 50.547 51.747 -1.200 RESID 17 (A): CB 19.610 19.610 19.189 0.421 RESID 17 (A): H 9.000 9.000 8.345 0.655 RESID 18 (R): N 125.376 125.376 125.906 -0.530 RESID 18 (R): HA 5.175 5.175 4.942 0.233 RESID 18 (R): CA 54.765 54.765 55.026 -0.261 RESID 18 (R): CB 34.375 34.375 30.894 3.481 RESID 18 (R): H 9.624 9.624 7.958 1.666 RESID 19 (D): N 119.828 119.828 123.993 -4.165 RESID 19 (D): HA 4.685 4.685 4.517 0.168 RESID 19 (D): CA 55.117 55.117 54.380 0.737 RESID 19 (D): CB 41.406 41.406 41.117 0.289 RESID 19 (D): H 8.420 8.420 8.480 -0.060 RESID 20 (T): N 112.948 112.948 114.225 -1.277 RESID 20 (T): HA 4.979 4.979 4.383 0.596 RESID 20 (T): CA 60.390 60.390 60.527 -0.137 RESID 20 (T): CB 73.046 73.046 69.818 3.228 RESID 20 (T): H 7.602 7.602 7.993 -0.391 RESID 21 (K): HA 4.146 4.146 4.399 -0.253 RESID 21 (K): CA 58.984 58.984 57.763 1.221 RESID 21 (K): CB 32.266 32.266 31.676 0.590 RESID 22 (L): N 117.346 117.346 120.177 -2.831 RESID 22 (L): HA 4.532 4.532 4.486 0.046 RESID 22 (L): CA 54.062 54.062 54.536 -0.474 RESID 22 (L): CB 42.812 42.812 41.760 1.052 RESID 22 (L): H 7.848 7.848 7.412 0.436 RESID 23 (G): N 108.437 108.437 109.568 -1.131 RESID 23 (G): CA 43.516 43.516 44.352 -0.836 RESID 23 (G): H 7.407 7.407 7.387 0.020 RESID 24 (P): HA 4.894 4.894 4.602 0.292 RESID 24 (P): CA 63.906 63.906 62.442 1.464 RESID 24 (P): CB 31.563 31.563 33.328 -1.765 RESID 25 (E): N 118.281 118.281 118.418 -0.137 RESID 25 (E): HA 4.621 4.621 4.391 0.230 RESID 25 (E): CA 56.523 56.523 57.246 -0.723 RESID 25 (E): CB 32.266 32.266 31.367 0.899 RESID 25 (E): H 8.341 8.341 8.986 -0.645 RESID 26 (E): N 119.406 119.406 119.297 0.109 RESID 26 (E): HA 4.710 4.710 4.476 0.234 RESID 26 (E): CA 54.765 54.765 55.834 -1.069 RESID 26 (E): CB 33.672 33.672 30.692 2.981 RESID 26 (E): H 8.336 8.336 7.792 0.544 RESID 27 (I): N 127.472 127.472 122.127 5.345 RESID 27 (I): HA 5.009 5.009 4.198 0.811 RESID 27 (I): CA 60.390 60.390 62.201 -1.811 RESID 27 (I): CB 37.187 37.187 38.696 -1.509 RESID 27 (I): H 8.405 8.405 8.509 -0.104 RESID 28 (T): N 124.387 124.387 123.206 1.181 RESID 28 (T): HA 4.492 4.492 4.663 -0.171 RESID 28 (T): CA 59.687 59.687 60.363 -0.676 RESID 28 (T): CB 68.125 68.125 71.126 -3.001 RESID 28 (T): H 8.191 8.191 8.484 -0.293 RESID 29 (R): N 120.568 120.568 120.318 0.250 RESID 29 (R): HA 4.202 4.202 4.649 -0.447 RESID 29 (R): CA 55.468 55.468 55.288 0.180 RESID 29 (R): CB 32.266 32.266 31.325 0.942 RESID 29 (R): H 7.995 7.995 8.423 -0.428 RESID 30 (D): N 123.906 123.906 123.537 0.369 RESID 30 (D): HA 4.619 4.619 4.725 -0.106 RESID 30 (D): CA 53.359 53.359 53.812 -0.453 RESID 30 (D): CB 38.594 38.594 42.210 -3.616 RESID 30 (D): H 8.784 8.784 8.713 0.071 RESID 31 (I): N 123.422 123.422 123.020 0.402 RESID 31 (I): HA 4.063 4.063 4.438 -0.375 RESID 31 (I): CA 57.578 57.578 56.771 0.807 RESID 31 (I): CB 40.703 40.703 37.218 3.485 RESID 31 (I): H 7.404 7.404 8.070 -0.666 RESID 32 (P): HA 4.273 4.273 4.523 -0.250 RESID 32 (P): CA 63.554 63.554 63.018 0.536 RESID 32 (P): CB 32.266 32.266 32.498 -0.232 RESID 33 (N): N 114.027 114.027 115.260 -1.233 RESID 33 (N): HA 4.269 4.269 4.344 -0.075 RESID 33 (N): CA 55.117 55.117 53.863 1.254 RESID 33 (N): CB 37.891 37.891 36.962 0.929 RESID 33 (N): H 8.880 8.880 8.637 0.243 RESID 34 (V): N 117.111 117.111 119.982 -2.871 RESID 34 (V): HA 4.249 4.249 4.252 -0.003 RESID 34 (V): CA 62.148 62.148 61.589 0.559 RESID 34 (V): CB 33.672 33.672 33.092 0.580 RESID 34 (V): H 7.328 7.328 7.594 -0.266 RESID 35 (G): N 113.600 113.600 110.974 2.626 RESID 35 (G): CA 44.219 44.219 44.120 0.099 RESID 35 (G): H 8.653 8.653 8.273 0.380 RESID 36 (E): N 118.562 118.562 119.406 -0.844 RESID 36 (E): HA 3.888 3.888 4.069 -0.181 RESID 36 (E): CA 59.687 59.687 58.567 1.120 RESID 36 (E): CB 29.453 29.453 29.349 0.104 RESID 36 (E): H 8.457 8.457 8.599 -0.142 RESID 37 (D): N 118.140 118.140 117.755 0.385 RESID 37 (D): HA 4.335 4.335 4.470 -0.135 RESID 37 (D): CA 56.875 56.875 55.510 1.365 RESID 37 (D): CB 40.000 40.000 40.419 -0.419 RESID 37 (D): H 8.728 8.728 8.259 0.469 RESID 38 (A): N 120.752 120.752 121.458 -0.706 RESID 38 (A): HA 4.288 4.288 4.412 -0.124 RESID 38 (A): CA 53.359 53.359 54.301 -0.942 RESID 38 (A): CB 18.555 18.555 18.744 -0.189 RESID 38 (A): H 7.642 7.642 8.181 -0.539 RESID 39 (L): N 117.015 117.015 111.359 5.656 RESID 39 (L): HA 4.295 4.295 4.594 -0.299 RESID 39 (L): CA 54.765 54.765 54.086 0.679 RESID 39 (L): CB 43.164 43.164 40.914 2.250 RESID 39 (L): H 7.446 7.446 7.081 0.365 RESID 40 (R): N 118.017 118.017 119.564 -1.547 RESID 40 (R): HA 4.064 4.064 4.139 -0.075 RESID 40 (R): CA 59.687 59.687 58.497 1.190 RESID 40 (R): CB 30.508 30.508 30.443 0.065 RESID 40 (R): H 7.079 7.079 7.708 -0.629 RESID 41 (N): N 115.439 115.439 116.311 -0.872 RESID 41 (N): HA 4.996 4.996 4.799 0.197 RESID 41 (N): CA 53.359 53.359 53.383 -0.024 RESID 41 (N): CB 39.297 39.297 39.110 0.187 RESID 41 (N): H 9.057 9.057 8.209 0.848 RESID 42 (L): N 118.703 118.703 121.410 -2.707 RESID 42 (L): HA 4.403 4.403 4.160 0.243 RESID 42 (L): CA 54.062 54.062 56.242 -2.180 RESID 42 (L): CB 42.812 42.812 42.755 0.057 RESID 42 (L): H 7.719 7.719 7.913 -0.194 RESID 43 (D): N 122.791 122.791 125.403 -2.612 RESID 43 (D): HA 4.481 4.481 4.691 -0.210 RESID 43 (D): CA 52.656 52.656 51.945 0.711 RESID 43 (D): CB 39.648 39.648 41.581 -1.933 RESID 43 (D): H 8.933 8.933 8.192 0.741 RESID 44 (D): N 114.917 114.917 118.296 -3.379 RESID 44 (D): HA 4.278 4.278 4.423 -0.145 RESID 44 (D): CA 56.875 56.875 56.474 0.401 RESID 44 (D): CB 40.000 40.000 40.705 -0.705 RESID 44 (D): H 8.281 8.281 8.620 -0.339 RESID 45 (R): N 118.140 118.140 116.826 1.314 RESID 45 (R): HA 4.366 4.366 4.327 0.039 RESID 45 (R): CA 55.117 55.117 56.248 -1.131 RESID 45 (R): CB 30.859 30.859 30.633 0.226 RESID 45 (R): H 8.500 8.500 8.351 0.149 RESID 46 (G): N 101.828 101.828 107.250 -5.422 RESID 46 (G): CA 45.273 45.273 45.125 0.148 RESID 46 (G): H 7.680 7.680 8.084 -0.404 RESID 47 (V): N 119.955 119.955 118.767 1.188 RESID 47 (V): HA 4.406 4.406 4.566 -0.160 RESID 47 (V): CA 61.796 61.796 59.065 2.731 RESID 47 (V): CB 33.672 33.672 34.724 -1.052 RESID 47 (V): H 8.007 8.007 8.101 -0.094 RESID 48 (I): N 128.406 128.406 127.403 1.003 RESID 48 (I): HA 4.202 4.202 4.015 0.187 RESID 48 (I): CA 59.687 59.687 61.013 -1.326 RESID 48 (I): CB 38.945 38.945 36.526 2.418 RESID 48 (I): H 8.145 8.145 7.971 0.174 RESID 49 (R): N 123.765 123.765 126.704 -2.939 RESID 49 (R): HA 4.328 4.328 4.270 0.058 RESID 49 (R): CA 56.875 56.875 55.767 1.108 RESID 49 (R): CB 31.563 31.563 31.722 -0.159 RESID 49 (R): H 7.447 7.447 8.406 -0.959 RESID 50 (I): N 121.094 121.094 120.704 0.390 RESID 50 (I): HA 3.414 3.414 3.790 -0.376 RESID 50 (I): CA 64.609 64.609 61.578 3.031 RESID 50 (I): H 8.284 8.284 8.215 0.069 RESID 51 (G): N 115.791 115.791 113.089 2.702 RESID 51 (G): CA 44.922 44.922 45.235 -0.313 RESID 51 (G): H 8.679 8.679 8.948 -0.269 RESID 52 (A): N 122.065 122.065 122.474 -0.409 RESID 52 (A): HA 4.246 4.246 4.644 -0.398 RESID 52 (A): CA 52.656 52.656 50.654 2.002 RESID 52 (A): CB 18.906 18.906 20.514 -1.608 RESID 52 (A): H 7.496 7.496 7.560 -0.064 RESID 53 (E): N 121.468 121.468 121.882 -0.414 RESID 53 (E): HA 4.892 4.892 4.209 0.683 RESID 53 (E): CB 30.508 30.508 30.404 0.104 RESID 53 (E): H 8.427 8.427 8.568 -0.141 RESID 54 (V): N 117.437 117.437 119.153 -1.716 RESID 54 (V): HA 4.979 4.979 4.199 0.780 RESID 54 (V): CA 58.632 58.632 60.660 -2.028 RESID 54 (V): CB 35.781 35.781 34.624 1.157 RESID 54 (V): H 9.002 9.002 8.302 0.700 RESID 55 (K): N 123.906 123.906 123.810 0.096 RESID 55 (K): HA 4.698 4.698 4.562 0.136 RESID 55 (K): CA 53.359 53.359 54.255 -0.896 RESID 55 (K): CB 35.781 35.781 34.420 1.361 RESID 55 (K): H 9.244 9.244 8.063 1.181 RESID 56 (D): N 118.562 118.562 121.135 -2.573 RESID 56 (D): HA 3.764 3.764 4.406 -0.642 RESID 56 (D): CA 56.172 56.172 56.195 -0.023 RESID 56 (D): CB 40.000 40.000 40.963 -0.963 RESID 56 (D): H 8.176 8.176 8.666 -0.490 RESID 57 (G): N 112.515 112.515 113.830 -1.315 RESID 57 (G): CA 45.625 45.625 45.333 0.292 RESID 57 (G): H 8.841 8.841 8.360 0.481 RESID 58 (D): N 121.375 121.375 121.678 -0.303 RESID 58 (D): HA 4.532 4.532 4.854 -0.322 RESID 58 (D): CA 54.765 54.765 52.813 1.952 RESID 58 (D): CB 41.055 41.055 40.959 0.096 RESID 58 (D): H 8.209 8.209 7.750 0.459 RESID 59 (L): N 119.828 119.828 123.408 -3.580 RESID 59 (L): HA 3.976 3.976 4.220 -0.244 RESID 59 (L): CA 56.875 56.875 55.466 1.409 RESID 59 (L): CB 44.219 44.219 42.552 1.667 RESID 59 (L): H 8.570 8.570 8.147 0.423 RESID 60 (L): N 116.594 116.594 112.375 4.219 RESID 60 (L): HA 4.518 4.518 3.950 0.568 RESID 60 (L): CB 44.922 44.922 39.825 5.096 RESID 60 (L): H 8.816 8.816 7.485 1.331 RESID 61 (V): N 115.656 115.656 115.915 -0.259 RESID 61 (V): HA 4.618 4.618 4.305 0.313 RESID 61 (V): CA 61.093 61.093 60.988 0.105 RESID 61 (V): CB 36.484 36.484 35.454 1.030 RESID 61 (V): H 7.322 7.322 7.373 -0.051 RESID 62 (G): N 117.191 117.191 112.603 4.588 RESID 62 (G): CA 45.625 45.625 44.521 1.104 RESID 62 (G): H 9.563 9.563 8.341 1.222 RESID 63 (K): N 127.584 127.584 127.456 0.128 RESID 63 (K): HA 5.328 5.328 4.739 0.589 RESID 63 (K): CA 56.172 56.172 55.371 0.801 RESID 63 (K): CB 35.078 35.078 35.738 -0.660 RESID 63 (K): H 8.712 8.712 8.799 -0.087 RESID 64 (V): N 114.383 114.383 122.962 -8.579 RESID 64 (V): HA 5.523 5.523 5.086 0.437 RESID 64 (V): CA 57.578 57.578 60.352 -2.774 RESID 64 (V): CB 35.781 35.781 34.939 0.842 RESID 64 (V): H 8.481 8.481 7.981 0.500 RESID 65 (T): N 118.431 118.431 116.304 2.127 RESID 65 (T): HA 4.602 4.602 4.910 -0.308 RESID 65 (T): CA 59.687 59.687 58.537 1.150 RESID 65 (T): CB 72.343 72.343 68.812 3.531 RESID 65 (T): H 8.637 8.637 8.014 0.623 RESID 66 (P): HA 4.557 4.557 4.441 0.116 RESID 66 (P): CA 63.906 63.906 62.784 1.122 RESID 66 (P): CB 32.969 32.969 32.484 0.485 RESID 67 (K): N 122.359 122.359 121.912 0.447 RESID 67 (K): HA 4.391 4.391 4.501 -0.110 RESID 67 (K): CA 56.172 56.172 55.088 1.084 RESID 67 (K): CB 35.078 35.078 34.236 0.842 RESID 67 (K): H 8.371 8.371 7.728 0.643 RESID 68 (G): N 109.563 109.563 108.064 1.499 RESID 68 (G): CA 44.922 44.922 44.386 0.536 RESID 68 (G): H 8.583 8.583 8.028 0.555 RESID 69 (V): N 118.378 118.378 118.261 0.117 RESID 69 (V): HA 4.032 4.032 4.018 0.014 RESID 69 (V): CA 63.203 63.203 65.751 -2.548 RESID 69 (V): CB 32.266 32.266 32.220 0.046 RESID 69 (V): H 8.235 8.235 8.424 -0.189 RESID 70 (T): N 114.484 114.484 115.115 -0.631 RESID 70 (T): HA 4.281 4.281 4.097 0.184 RESID 70 (T): CA 62.500 62.500 64.655 -2.155 RESID 70 (T): CB 69.531 69.531 68.741 0.790 RESID 70 (T): H 8.085 8.085 7.982 0.103 RESID 71 (E): N 121.656 121.656 118.339 3.317 RESID 71 (E): HA 4.325 4.325 4.158 0.167 RESID 71 (E): CA 56.172 56.172 57.441 -1.268 RESID 71 (E): CB 30.859 30.859 29.149 1.710 RESID 71 (E): H 8.175 8.175 8.369 -0.194 RESID 72 (L): N 122.219 122.219 118.789 3.430 RESID 72 (L): HA 4.534 4.534 4.143 0.391 RESID 72 (L): CA 54.765 54.765 55.467 -0.702 RESID 72 (L): CB 42.812 42.812 42.367 0.445 RESID 72 (L): H 7.770 7.770 7.489 0.281 RESID 73 (T): N 114.407 114.407 112.826 1.581 RESID 73 (T): HA 4.405 4.405 4.459 -0.054 RESID 73 (T): CA 61.093 61.093 60.485 0.608 RESID 73 (T): CB 70.937 70.937 71.174 -0.237 RESID 73 (T): H 8.869 8.869 7.912 0.957 RESID 74 (A): N 123.782 123.782 123.355 0.427 RESID 74 (A): HA 4.026 4.026 4.133 -0.107 RESID 74 (A): CA 55.468 55.468 54.922 0.546 RESID 74 (A): CB 18.203 18.203 18.555 -0.352 RESID 74 (A): H 8.831 8.831 8.712 0.119 RESID 75 (E): N 117.578 117.578 117.484 0.094 RESID 75 (E): HA 4.043 4.043 4.038 0.005 RESID 75 (E): CA 59.687 59.687 59.294 0.393 RESID 75 (E): CB 29.453 29.453 29.025 0.428 RESID 75 (E): H 8.637 8.637 8.207 0.430 RESID 76 (E): N 120.042 120.042 118.489 1.553 RESID 76 (E): HA 4.010 4.010 4.156 -0.146 RESID 76 (E): CA 58.281 58.281 58.897 -0.616 RESID 76 (E): CB 30.859 30.859 29.333 1.526 RESID 76 (E): H 7.847 7.847 7.794 0.053 RESID 77 (R): N 119.687 119.687 118.434 1.253 RESID 77 (R): HA 3.975 3.975 4.145 -0.170 RESID 77 (R): CA 58.984 58.984 58.886 0.098 RESID 77 (R): CB 30.156 30.156 30.080 0.076 RESID 77 (R): H 8.452 8.452 7.431 1.021 RESID 78 (L): N 120.250 120.250 119.245 1.005 RESID 78 (L): HA 4.210 4.210 4.333 -0.123 RESID 78 (L): CA 56.875 56.875 57.660 -0.785 RESID 78 (L): CB 42.109 42.109 41.666 0.443 RESID 78 (L): H 7.685 7.685 7.725 -0.040 RESID 79 (L): N 119.265 119.265 120.271 -1.006 RESID 79 (L): HA 4.208 4.208 4.079 0.129 RESID 79 (L): CA 56.875 56.875 57.088 -0.213 RESID 79 (L): CB 42.109 42.109 41.183 0.926 RESID 79 (L): H 7.679 7.679 7.907 -0.228 RESID 80 (H): N 118.348 118.348 119.607 -1.259 RESID 80 (H): HA 4.422 4.422 4.261 0.161 RESID 80 (H): CA 57.578 57.578 59.915 -2.337 RESID 80 (H): CB 30.156 30.156 29.495 0.661 RESID 80 (H): H 8.127 8.127 7.784 0.343 RESID 81 (A): N 122.359 122.359 120.752 1.607 RESID 81 (A): HA 4.204 4.204 4.047 0.157 RESID 81 (A): CA 54.062 54.062 54.009 0.053 RESID 81 (A): CB 18.906 18.906 18.307 0.599 RESID 81 (A): H 7.908 7.908 7.694 0.214 RESID 82 (I): N 117.705 117.705 117.806 -0.101 RESID 82 (I): HA 3.972 3.972 3.964 0.008 RESID 82 (I): CA 62.500 62.500 63.220 -0.720 RESID 82 (I): CB 38.594 38.594 37.567 1.027 RESID 82 (I): H 7.780 7.780 7.459 0.321 RESID 83 (F): N 120.528 120.528 119.109 1.419 RESID 83 (F): HA 4.633 4.633 4.498 0.135 RESID 83 (F): CA 58.281 58.281 59.680 -1.399 RESID 83 (F): CB 40.000 40.000 40.250 -0.250 RESID 83 (F): H 8.227 8.227 8.615 -0.388 RESID 84 (G): N 110.328 110.328 106.816 3.512 RESID 84 (G): CA 45.625 45.625 45.260 0.365 RESID 84 (G): H 8.157 8.157 8.122 0.035 RESID 85 (E): N 120.975 120.975 118.407 2.568 RESID 85 (E): HA 4.234 4.234 4.693 -0.459 RESID 85 (E): CA 57.226 57.226 54.825 2.401 RESID 85 (E): CB 30.156 30.156 31.763 -1.607 RESID 85 (E): H 8.374 8.374 8.094 0.280 RESID 86 (K): N 121.202 121.202 123.494 -2.292 RESID 86 (K): HA 4.291 4.291 4.247 0.044 RESID 86 (K): CA 56.172 56.172 57.455 -1.283 RESID 86 (K): CB 32.969 32.969 32.787 0.182 RESID 86 (K): H 8.230 8.230 8.736 -0.506 RESID 87 (A): N 124.596 124.596 124.614 -0.018 RESID 87 (A): HA 4.236 4.236 4.614 -0.378 RESID 87 (A): CA 52.656 52.656 51.419 1.237 RESID 87 (A): CB 19.610 19.610 20.555 -0.945 RESID 87 (A): H 8.179 8.179 8.482 -0.303 RESID 88 (R): N 120.688 120.688 123.856 -3.168 RESID 88 (R): HA 4.344 4.344 4.201 0.143 RESID 88 (R): CA 56.172 56.172 56.506 -0.334 RESID 88 (R): CB 30.859 30.859 30.487 0.372 RESID 88 (R): H 8.274 8.274 8.407 -0.133 RESID 89 (E): N 124.469 124.469 124.694 -0.225 RESID 89 (E): HA 4.575 4.575 4.587 -0.012 RESID 89 (E): CA 55.468 55.468 55.690 -0.222 RESID 89 (E): CB 30.156 30.156 31.736 -1.580 RESID 89 (E): H 8.632 8.632 8.616 0.016 RESID 90 (V): N 114.440 114.440 118.432 -3.992 RESID 90 (V): HA 5.047 5.047 4.700 0.347 RESID 90 (V): CA 58.984 58.984 59.080 -0.095 RESID 90 (V): CB 36.484 36.484 34.486 1.998 RESID 90 (V): H 8.246 8.246 8.413 -0.167 RESID 91 (R): N 118.602 118.602 121.116 -2.514 RESID 91 (R): HA 4.771 4.771 4.659 0.112 RESID 91 (R): CB 33.672 33.672 32.975 0.697 RESID 91 (R): H 9.062 9.062 8.305 0.757 RESID 92 (D): N 121.656 121.656 122.671 -1.015 RESID 92 (D): HA 4.754 4.754 4.691 0.063 RESID 92 (D): CB 41.406 41.406 40.020 1.386 RESID 92 (D): H 8.770 8.770 8.570 0.200 RESID 93 (T): N 124.654 124.654 113.427 11.227 RESID 93 (T): HA 4.586 4.586 4.429 0.157 RESID 93 (T): CA 60.390 60.390 61.104 -0.714 RESID 93 (T): CB 66.718 66.718 69.180 -2.462 RESID 93 (T): H 9.253 9.253 7.943 1.310 RESID 94 (S): N 117.437 117.437 117.733 -0.296 RESID 94 (S): HA 4.455 4.455 4.347 0.108 RESID 94 (S): CA 60.390 60.390 59.279 1.111 RESID 94 (S): CB 63.906 63.906 64.191 -0.285 RESID 94 (S): H 8.564 8.564 7.732 0.832 RESID 95 (L): N 125.594 125.594 118.316 7.278 RESID 95 (L): HA 4.684 4.684 4.583 0.101 RESID 95 (L): CB 43.516 43.516 43.125 0.391 RESID 95 (L): H 8.964 8.964 8.180 0.784 RESID 96 (R): N 128.669 128.669 120.958 7.711 RESID 96 (R): HA 5.061 5.061 4.631 0.430 RESID 96 (R): CA 54.062 54.062 55.510 -1.448 RESID 96 (R): CB 34.375 34.375 30.991 3.384 RESID 96 (R): H 8.709 8.709 8.245 0.464 RESID 97 (V): N 121.375 121.375 123.953 -2.578 RESID 97 (V): HA 3.386 3.386 4.588 -1.202 RESID 97 (V): CA 61.093 61.093 58.468 2.626 RESID 97 (V): CB 32.266 32.266 34.526 -2.260 RESID 97 (V): H 8.745 8.745 8.538 0.207 RESID 98 (P): HA 4.543 4.543 4.629 -0.086 RESID 98 (P): CA 62.500 62.500 62.372 0.128 RESID 98 (P): CB 32.969 32.969 32.441 0.528 RESID 99 (H): N 118.140 118.140 116.982 1.158 RESID 99 (H): HA 4.272 4.272 4.541 -0.269 RESID 99 (H): CA 58.281 58.281 57.078 1.203 RESID 99 (H): CB 30.156 30.156 29.592 0.564 RESID 99 (H): H 8.368 8.368 8.508 -0.140 RESID 100 (G): N 116.101 116.101 114.578 1.523 RESID 100 (G): CA 45.625 45.625 45.264 0.361 RESID 100 (G): H 9.411 9.411 8.814 0.597 RESID 101 (G): N 108.798 108.798 110.130 -1.332 RESID 101 (G): CA 45.625 45.625 45.054 0.571 RESID 101 (G): H 8.399 8.399 7.789 0.610 RESID 102 (G): N 105.967 105.967 107.855 -1.888 RESID 102 (G): CA 45.625 45.625 45.380 0.245 RESID 102 (G): H 8.310 8.310 7.724 0.586 RESID 103 (G): N 107.574 107.574 106.973 0.601 RESID 103 (G): CA 46.328 46.328 43.735 2.593 RESID 103 (G): H 8.075 8.075 7.131 0.944 RESID 104 (I): N 122.219 122.219 118.677 3.542 RESID 104 (I): HA 5.075 5.075 4.378 0.697 RESID 104 (I): CA 58.281 58.281 60.139 -1.858 RESID 104 (I): CB 40.703 40.703 42.569 -1.866 RESID 104 (I): H 8.269 8.269 7.595 0.674 RESID 105 (I): N 124.237 124.237 124.859 -0.622 RESID 105 (I): HA 4.312 4.312 4.291 0.021 RESID 105 (I): CA 60.390 60.390 61.022 -0.632 RESID 105 (I): CB 34.375 34.375 34.939 -0.564 RESID 105 (I): H 8.965 8.965 8.384 0.581 RESID 106 (H): N 135.053 135.053 129.534 5.519 RESID 106 (H): HA 4.506 4.506 4.712 -0.206 RESID 106 (H): CA 57.578 57.578 55.967 1.611 RESID 106 (H): CB 33.672 33.672 31.723 1.949 RESID 106 (H): H 9.604 9.604 8.484 1.120 RESID 107 (D): N 112.528 112.528 118.134 -5.606 RESID 107 (D): HA 4.707 4.707 4.756 -0.049 RESID 107 (D): CB 42.812 42.812 44.846 -2.034 RESID 107 (D): H 7.930 7.930 7.758 0.172 RESID 108 (V): N 121.656 121.656 119.452 2.204 RESID 108 (V): HA 5.028 5.028 4.450 0.578 RESID 108 (V): CA 61.796 61.796 61.700 0.096 RESID 108 (V): CB 36.484 36.484 35.321 1.163 RESID 108 (V): H 8.325 8.325 8.266 0.059 RESID 109 (K): N 126.798 126.798 128.386 -1.588 RESID 109 (K): HA 4.676 4.676 4.571 0.105 RESID 109 (K): CB 37.187 37.187 34.524 2.663 RESID 109 (K): H 9.417 9.417 8.484 0.933 RESID 110 (V): N 121.892 121.892 123.841 -1.949 RESID 110 (V): HA 4.676 4.676 4.330 0.346 RESID 110 (V): CB 33.672 33.672 33.714 -0.042 RESID 110 (V): H 8.206 8.206 8.153 0.053 RESID 111 (F): N 126.578 126.578 127.737 -1.159 RESID 111 (F): HA 4.995 4.995 4.709 0.286 RESID 111 (F): CA 56.172 56.172 56.480 -0.308 RESID 111 (F): CB 42.109 42.109 41.189 0.920 RESID 111 (F): H 9.459 9.459 9.120 0.339 RESID 112 (N): N 121.797 121.797 119.616 2.181 RESID 112 (N): HA 5.425 5.425 5.117 0.308 RESID 112 (N): CA 52.656 52.656 52.330 0.326 RESID 112 (N): CB 42.109 42.109 42.296 -0.187 RESID 112 (N): H 10.663 10.663 8.736 1.927 RESID 113 (R): N 130.516 130.516 124.924 5.592 RESID 113 (R): HA 4.435 4.435 4.362 0.073 RESID 113 (R): CA 59.687 59.687 58.994 0.693 RESID 113 (R): CB 30.859 30.859 29.894 0.965 RESID 113 (R): H 9.138 9.138 9.010 0.128 RESID 114 (E): N 119.008 119.008 119.660 -0.652 RESID 114 (E): HA 4.142 4.142 4.093 0.049 RESID 114 (E): CA 58.281 58.281 58.652 -0.371 RESID 114 (E): CB 29.453 29.453 29.043 0.410 RESID 114 (E): H 8.924 8.924 8.156 0.768 RESID 115 (D): N 116.593 116.593 117.330 -0.737 RESID 115 (D): HA 4.869 4.869 4.586 0.283 RESID 115 (D): CA 54.062 54.062 54.199 -0.137 RESID 115 (D): CB 42.109 42.109 41.444 0.666 RESID 115 (D): H 7.356 7.356 7.721 -0.365 RESID 116 (G): N 106.689 106.689 107.258 -0.569 RESID 116 (G): CA 44.922 44.922 44.600 0.322 RESID 116 (G): H 7.918 7.918 7.769 0.149 RESID 117 (D): N 119.329 119.329 121.384 -2.055 RESID 117 (D): HA 4.632 4.632 4.735 -0.103 RESID 117 (D): CA 55.468 55.468 53.830 1.638 RESID 117 (D): CB 41.406 41.406 42.302 -0.896 RESID 117 (D): H 7.220 7.220 7.841 -0.621 RESID 118 (E): N 123.484 123.484 125.299 -1.815 RESID 118 (E): HA 4.240 4.240 4.358 -0.118 RESID 118 (E): CA 56.875 56.875 56.737 0.138 RESID 118 (E): CB 29.453 29.453 30.347 -0.894 RESID 118 (E): H 8.626 8.626 8.502 0.124 RESID 119 (L): N 129.139 129.139 124.821 4.318 RESID 119 (L): HA 4.759 4.759 4.693 0.066 RESID 119 (L): CB 44.219 44.219 43.745 0.474 RESID 119 (L): H 8.106 8.106 8.092 0.014 RESID 120 (P): CB 31.914 31.914 30.782 1.131 RESID 121 (P): HA 4.269 4.269 4.324 -0.055 RESID 121 (P): CA 63.906 63.906 63.741 0.165 RESID 121 (P): CB 31.563 31.563 31.005 0.558 RESID 122 (G): N 112.656 112.656 111.657 0.999 RESID 122 (G): CA 45.625 45.625 44.899 0.726 RESID 122 (G): H 8.827 8.827 8.706 0.121 RESID 123 (V): N 119.406 119.406 119.531 -0.125 RESID 123 (V): HA 4.017 4.017 4.510 -0.493 RESID 123 (V): CA 62.851 62.851 61.600 1.251 RESID 123 (V): CB 32.266 32.266 33.560 -1.294 RESID 123 (V): H 7.845 7.845 7.424 0.421 RESID 124 (N): N 124.609 124.609 120.054 4.555 RESID 124 (N): HA 4.877 4.877 4.918 -0.041 RESID 124 (N): CA 54.765 54.765 53.016 1.749 RESID 124 (N): CB 40.000 40.000 40.990 -0.990 RESID 124 (N): H 9.206 9.206 8.736 0.470 RESID 125 (Q): N 117.959 117.959 115.061 2.898 RESID 125 (Q): HA 5.234 5.234 4.634 0.600 RESID 125 (Q): CA 56.172 56.172 55.240 0.932 RESID 125 (Q): CB 33.672 33.672 33.091 0.581 RESID 125 (Q): H 7.756 7.756 7.624 0.132 RESID 126 (L): N 125.559 125.559 122.234 3.325 RESID 126 (L): HA 5.261 5.261 4.964 0.297 RESID 126 (L): CA 54.765 54.765 54.888 -0.123 RESID 126 (L): CB 47.734 47.734 46.061 1.673 RESID 126 (L): H 8.866 8.866 8.282 0.584 RESID 127 (V): N 126.578 126.578 126.251 0.327 RESID 127 (V): HA 5.127 5.127 4.755 0.372 RESID 127 (V): CA 60.390 60.390 60.102 0.288 RESID 127 (V): CB 35.078 35.078 35.068 0.010 RESID 127 (V): H 9.367 9.367 8.902 0.465 RESID 128 (R): N 126.578 126.578 126.429 0.149 RESID 128 (R): HA 5.259 5.259 5.064 0.195 RESID 128 (R): CA 54.765 54.765 53.799 0.966 RESID 128 (R): CB 33.672 33.672 34.480 -0.808 RESID 128 (R): H 9.502 9.502 8.785 0.717 RESID 129 (V): N 123.977 123.977 119.984 3.993 RESID 129 (V): HA 4.489 4.489 4.409 0.080 RESID 129 (V): CA 61.093 61.093 60.896 0.197 RESID 129 (V): CB 35.078 35.078 34.280 0.798 RESID 129 (V): H 9.051 9.051 8.196 0.855 RESID 130 (Y): N 124.673 124.673 124.259 0.414 RESID 130 (Y): HA 5.419 5.419 5.115 0.304 RESID 130 (Y): CA 56.172 56.172 56.458 -0.286 RESID 130 (Y): CB 39.297 39.297 40.416 -1.119 RESID 130 (Y): H 8.650 8.650 8.848 -0.198 RESID 131 (I): N 125.227 125.227 123.573 1.654 RESID 131 (I): HA 4.869 4.869 4.649 0.220 RESID 131 (I): CB 40.000 40.000 41.906 -1.906 RESID 131 (I): H 9.509 9.509 8.134 1.375 RESID 132 (V): N 126.859 126.859 123.942 2.917 RESID 132 (V): HA 4.729 4.729 4.931 -0.202 RESID 132 (V): CA 61.093 61.093 60.398 0.695 RESID 132 (V): CB 33.672 33.672 32.572 1.100 RESID 132 (V): H 9.606 9.606 7.995 1.611 RESID 133 (Q): N 128.406 128.406 127.411 0.995 RESID 133 (Q): HA 4.751 4.751 4.282 0.469 RESID 133 (Q): CA 54.765 54.765 56.636 -1.871 RESID 133 (Q): CB 31.563 31.563 29.373 2.190 RESID 133 (Q): H 9.153 9.153 8.106 1.047 RESID 134 (K): N 122.929 122.929 125.284 -2.355 RESID 134 (K): HA 4.725 4.725 4.567 0.158 RESID 134 (K): CA 56.172 56.172 55.711 0.462 RESID 134 (K): CB 33.320 33.320 33.467 -0.147 RESID 134 (K): H 8.561 8.561 8.107 0.454 RESID 135 (R): N 123.484 123.484 123.947 -0.463 RESID 135 (R): HA 4.503 4.503 4.562 -0.059 RESID 135 (R): CA 55.468 55.468 55.520 -0.052 RESID 135 (R): CB 32.266 32.266 32.492 -0.226 RESID 135 (R): H 8.596 8.596 8.601 -0.005 RESID 136 (K): N 123.906 123.906 121.278 2.628 RESID 136 (K): HA 4.467 4.467 4.575 -0.108 RESID 136 (K): CA 56.172 56.172 55.413 0.759 RESID 136 (K): CB 32.969 32.969 33.714 -0.744 RESID 136 (K): H 8.608 8.608 8.250 0.358 RESID 137 (I): N 123.571 123.571 118.690 4.881 RESID 137 (I): HA 4.184 4.184 4.109 0.075 RESID 137 (I): CA 61.093 61.093 61.532 -0.440 RESID 137 (I): CB 38.594 38.594 38.486 0.108 RESID 137 (I): H 8.353 8.353 8.278 0.075 RESID 138 (S): N 119.547 119.547 117.392 2.155 RESID 138 (S): HA 4.503 4.503 4.444 0.059 RESID 138 (S): CA 58.281 58.281 58.350 -0.069 RESID 138 (S): CB 63.906 63.906 63.555 0.351 RESID 138 (S): H 8.410 8.410 8.392 0.018 RESID 139 (E): N 123.281 123.281 126.447 -3.166 RESID 139 (E): HA 4.307 4.307 4.543 -0.236 RESID 139 (E): CA 56.875 56.875 56.248 0.627 RESID 139 (E): CB 30.156 30.156 30.843 -0.687 RESID 139 (E): H 8.489 8.489 8.802 -0.313 RESID 140 (G): N 109.792 109.792 113.748 -3.956 RESID 140 (G): CA 45.625 45.625 45.084 0.541 RESID 140 (G): H 8.418 8.418 8.851 -0.433 N HA C CA CB H RESID 5 (Y): -3.063 -0.081 ----- 0.596 0.797 -0.173 RESID 6 (T): -3.157 0.041 ----- 0.530 0.781 -0.271 RESID 7 (S): -2.650 -0.297 ----- 0.168 0.102 0.311 RESID 8 (I): -0.356 0.478 ----- -0.713 1.173 -0.055 RESID 9 (H): 0.040 0.074 ----- ----- 1.090 0.064 RESID 10 (I): 3.729 0.218 ----- ----- 0.463 -0.550 RESID 11 (E): 1.959 0.074 ----- -1.084 0.488 -0.007 RESID 12 (E): 3.345 -0.063 ----- -1.530 0.871 -0.240 RESID 13 (Y): -0.799 0.035 ----- ----- 1.493 0.187 RESID 14 (E): -2.988 1.115 ----- -0.705 1.730 0.165 RESID 15 (S): -0.950 -0.021 ----- -1.145 1.627 0.747 RESID 16 (E): -0.341 0.257 ----- 0.279 -0.744 0.280 RESID 17 (A): -2.128 0.581 ----- -1.200 0.421 0.655 RESID 18 (R): -0.530 0.233 ----- -0.261 3.481 1.666 RESID 19 (D): -4.165 0.168 ----- 0.737 0.289 -0.060 RESID 20 (T): -1.277 0.596 ----- -0.137 3.228 -0.391 RESID 21 (K): ----- -0.253 ----- 1.221 0.590 ----- RESID 22 (L): -2.831 0.046 ----- -0.474 1.052 0.436 RESID 23 (G): -1.131 ----- ----- -0.836 ----- 0.020 RESID 24 (P): ----- 0.292 ----- 1.464 -1.765 ----- RESID 25 (E): -0.137 0.230 ----- -0.723 0.899 -0.645 RESID 26 (E): 0.109 0.234 ----- -1.069 2.981 0.544 RESID 27 (I): 5.345 0.811 ----- -1.811 -1.509 -0.104 RESID 28 (T): 1.181 -0.171 ----- -0.676 -3.001 -0.293 RESID 29 (R): 0.250 -0.447 ----- 0.180 0.942 -0.428 RESID 30 (D): 0.369 -0.106 ----- -0.453 -3.616 0.071 RESID 31 (I): 0.402 -0.375 ----- 0.807 3.485 -0.666 RESID 32 (P): ----- -0.250 ----- 0.536 -0.232 ----- RESID 33 (N): -1.233 -0.075 ----- 1.254 0.929 0.243 RESID 34 (V): -2.871 -0.003 ----- 0.559 0.580 -0.266 RESID 35 (G): 2.626 ----- ----- 0.099 ----- 0.380 RESID 36 (E): -0.844 -0.181 ----- 1.120 0.104 -0.142 RESID 37 (D): 0.385 -0.135 ----- 1.365 -0.419 0.469 RESID 38 (A): -0.706 -0.124 ----- -0.942 -0.189 -0.539 RESID 39 (L): 5.656 -0.299 ----- 0.679 2.250 0.365 RESID 40 (R): -1.547 -0.075 ----- 1.190 0.065 -0.629 RESID 41 (N): -0.872 0.197 ----- -0.024 0.187 0.848 RESID 42 (L): -2.707 0.243 ----- -2.180 0.057 -0.194 RESID 43 (D): -2.612 -0.210 ----- 0.711 -1.933 0.741 RESID 44 (D): -3.379 -0.145 ----- 0.401 -0.705 -0.339 RESID 45 (R): 1.314 0.039 ----- -1.131 0.226 0.149 RESID 46 (G): -5.422 ----- ----- 0.148 ----- -0.404 RESID 47 (V): 1.188 -0.160 ----- 2.731 -1.052 -0.094 RESID 48 (I): 1.003 0.187 ----- -1.326 2.418 0.174 RESID 49 (R): -2.939 0.058 ----- 1.108 -0.159 -0.959 RESID 50 (I): 0.390 -0.376 ----- 3.031 ----- 0.069 RESID 51 (G): 2.702 ----- ----- -0.313 ----- -0.269 RESID 52 (A): -0.409 -0.398 ----- 2.002 -1.608 -0.064 RESID 53 (E): -0.414 0.683 ----- ----- 0.104 -0.141 RESID 54 (V): -1.716 0.780 ----- -2.028 1.157 0.700 RESID 55 (K): 0.096 0.136 ----- -0.896 1.361 1.181 RESID 56 (D): -2.573 -0.642 ----- -0.023 -0.963 -0.490 RESID 57 (G): -1.315 ----- ----- 0.292 ----- 0.481 RESID 58 (D): -0.303 -0.322 ----- 1.952 0.096 0.459 RESID 59 (L): -3.580 -0.244 ----- 1.409 1.667 0.423 RESID 60 (L): 4.219 0.568 ----- ----- 5.096 1.331 RESID 61 (V): -0.259 0.313 ----- 0.105 1.030 -0.051 RESID 62 (G): 4.588 ----- ----- 1.104 ----- 1.222 RESID 63 (K): 0.128 0.589 ----- 0.801 -0.660 -0.087 RESID 64 (V): -8.579 0.437 ----- -2.774 0.842 0.500 RESID 65 (T): 2.127 -0.308 ----- 1.150 3.531 0.623 RESID 66 (P): ----- 0.116 ----- 1.122 0.485 ----- RESID 67 (K): 0.447 -0.110 ----- 1.084 0.842 0.643 RESID 68 (G): 1.499 ----- ----- 0.536 ----- 0.555 RESID 69 (V): 0.117 0.014 ----- -2.548 0.046 -0.189 RESID 70 (T): -0.631 0.184 ----- -2.155 0.790 0.103 RESID 71 (E): 3.317 0.167 ----- -1.268 1.710 -0.194 RESID 72 (L): 3.430 0.391 ----- -0.702 0.445 0.281 RESID 73 (T): 1.581 -0.054 ----- 0.608 -0.237 0.957 RESID 74 (A): 0.427 -0.107 ----- 0.546 -0.352 0.119 RESID 75 (E): 0.094 0.005 ----- 0.393 0.428 0.430 RESID 76 (E): 1.553 -0.146 ----- -0.616 1.526 0.053 RESID 77 (R): 1.253 -0.170 ----- 0.098 0.076 1.021 RESID 78 (L): 1.005 -0.123 ----- -0.785 0.443 -0.040 RESID 79 (L): -1.006 0.129 ----- -0.213 0.926 -0.228 RESID 80 (H): -1.259 0.161 ----- -2.337 0.661 0.343 RESID 81 (A): 1.607 0.157 ----- 0.053 0.599 0.214 RESID 82 (I): -0.101 0.008 ----- -0.720 1.027 0.321 RESID 83 (F): 1.419 0.135 ----- -1.399 -0.250 -0.388 RESID 84 (G): 3.512 ----- ----- 0.365 ----- 0.035 RESID 85 (E): 2.568 -0.459 ----- 2.401 -1.607 0.280 RESID 86 (K): -2.292 0.044 ----- -1.283 0.182 -0.506 RESID 87 (A): -0.018 -0.378 ----- 1.237 -0.945 -0.303 RESID 88 (R): -3.168 0.143 ----- -0.334 0.372 -0.133 RESID 89 (E): -0.225 -0.012 ----- -0.222 -1.580 0.016 RESID 90 (V): -3.992 0.347 ----- -0.095 1.998 -0.167 RESID 91 (R): -2.514 0.112 ----- ----- 0.697 0.757 RESID 92 (D): -1.015 0.063 ----- ----- 1.386 0.200 RESID 93 (T): 11.227 0.157 ----- -0.714 -2.462 1.310 RESID 94 (S): -0.296 0.108 ----- 1.111 -0.285 0.832 RESID 95 (L): 7.278 0.101 ----- ----- 0.391 0.784 RESID 96 (R): 7.711 0.430 ----- -1.448 3.384 0.464 RESID 97 (V): -2.578 -1.202 ----- 2.626 -2.260 0.207 RESID 98 (P): ----- -0.086 ----- 0.128 0.528 ----- RESID 99 (H): 1.158 -0.269 ----- 1.203 0.564 -0.140 RESID 100 (G): 1.523 ----- ----- 0.361 ----- 0.597 RESID 101 (G): -1.332 ----- ----- 0.571 ----- 0.610 RESID 102 (G): -1.888 ----- ----- 0.245 ----- 0.586 RESID 103 (G): 0.601 ----- ----- 2.593 ----- 0.944 RESID 104 (I): 3.542 0.697 ----- -1.858 -1.866 0.674 RESID 105 (I): -0.622 0.021 ----- -0.632 -0.564 0.581 RESID 106 (H): 5.519 -0.206 ----- 1.611 1.949 1.120 RESID 107 (D): -5.606 -0.049 ----- ----- -2.034 0.172 RESID 108 (V): 2.204 0.578 ----- 0.096 1.163 0.059 RESID 109 (K): -1.588 0.105 ----- ----- 2.663 0.933 RESID 110 (V): -1.949 0.346 ----- ----- -0.042 0.053 RESID 111 (F): -1.159 0.286 ----- -0.308 0.920 0.339 RESID 112 (N): 2.181 0.308 ----- 0.326 -0.187 1.927 RESID 113 (R): 5.592 0.073 ----- 0.693 0.965 0.128 RESID 114 (E): -0.652 0.049 ----- -0.371 0.410 0.768 RESID 115 (D): -0.737 0.283 ----- -0.137 0.666 -0.365 RESID 116 (G): -0.569 ----- ----- 0.322 ----- 0.149 RESID 117 (D): -2.055 -0.103 ----- 1.638 -0.896 -0.621 RESID 118 (E): -1.815 -0.118 ----- 0.138 -0.894 0.124 RESID 119 (L): 4.318 0.066 ----- ----- 0.474 0.014 RESID 120 (P): ----- ----- ----- ----- 1.131 ----- RESID 121 (P): ----- -0.055 ----- 0.165 0.558 ----- RESID 122 (G): 0.999 ----- ----- 0.726 ----- 0.121 RESID 123 (V): -0.125 -0.493 ----- 1.251 -1.294 0.421 RESID 124 (N): 4.555 -0.041 ----- 1.749 -0.990 0.470 RESID 125 (Q): 2.898 0.600 ----- 0.932 0.581 0.132 RESID 126 (L): 3.325 0.297 ----- -0.123 1.673 0.584 RESID 127 (V): 0.327 0.372 ----- 0.288 0.010 0.465 RESID 128 (R): 0.149 0.195 ----- 0.966 -0.808 0.717 RESID 129 (V): 3.993 0.080 ----- 0.197 0.798 0.855 RESID 130 (Y): 0.414 0.304 ----- -0.286 -1.119 -0.198 RESID 131 (I): 1.654 0.220 ----- ----- -1.906 1.375 RESID 132 (V): 2.917 -0.202 ----- 0.695 1.100 1.611 RESID 133 (Q): 0.995 0.469 ----- -1.871 2.190 1.047 RESID 134 (K): -2.355 0.158 ----- 0.462 -0.147 0.454 RESID 135 (R): -0.463 -0.059 ----- -0.052 -0.226 -0.005 RESID 136 (K): 2.628 -0.108 ----- 0.759 -0.744 0.358 RESID 137 (I): 4.881 0.075 ----- -0.440 0.108 0.075 RESID 138 (S): 2.155 0.059 ----- -0.069 0.351 0.018 RESID 139 (E): -3.166 -0.236 ----- 0.627 -0.687 -0.313 RESID 140 (G): -3.956 ----- ----- 0.541 ----- -0.433 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 130 Average Difference: -0.247 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 150 Average Difference: -0.053 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 123 Average Difference: -0.116 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 121 Average Difference: -0.354 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 130 Average Difference: -0.243 +/- 0.526 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 122.511 -3.386 RESID 4 (V): HA 4.070 4.070 4.479 -0.409 RESID 4 (V): CA 62.500 62.500 61.772 0.728 RESID 4 (V): CB 32.969 32.969 33.221 -0.252 RESID 4 (V): H 7.998 7.998 7.784 0.214 RESID 5 (Y): N 122.640 122.640 125.037 -2.397 RESID 5 (Y): HA 4.674 4.674 4.605 0.069 RESID 5 (Y): CA 58.281 58.281 57.634 0.647 RESID 5 (Y): CB 38.594 38.594 38.751 -0.157 RESID 5 (Y): H 8.305 8.305 8.530 -0.225 RESID 6 (T): N 114.861 114.861 116.425 -1.564 RESID 6 (T): HA 4.548 4.548 4.546 0.002 RESID 6 (T): CA 61.796 61.796 60.104 1.692 RESID 6 (T): CB 70.234 70.234 70.239 -0.005 RESID 6 (T): H 8.003 8.003 8.234 -0.231 RESID 7 (S): N 118.140 118.140 118.837 -0.697 RESID 7 (S): HA 4.600 4.600 4.909 -0.309 RESID 7 (S): CA 57.578 57.578 57.376 0.202 RESID 7 (S): CB 64.609 64.609 64.819 -0.210 RESID 7 (S): H 8.487 8.487 8.386 0.101 RESID 8 (I): N 121.375 121.375 122.114 -0.739 RESID 8 (I): HA 4.627 4.627 4.155 0.472 RESID 8 (I): CA 60.390 60.390 60.962 -0.572 RESID 8 (I): CB 40.000 40.000 38.507 1.493 RESID 8 (I): H 8.139 8.139 8.275 -0.136 RESID 9 (H): N 125.734 125.734 125.747 -0.013 RESID 9 (H): HA 4.768 4.768 4.652 0.116 RESID 9 (H): CB 32.617 32.617 31.560 1.057 RESID 9 (H): H 8.743 8.743 8.691 0.052 RESID 10 (I): N 125.875 125.875 122.097 3.778 RESID 10 (I): HA 4.806 4.806 4.750 0.056 RESID 10 (I): CB 39.297 39.297 38.913 0.384 RESID 10 (I): H 8.035 8.035 8.296 -0.261 RESID 11 (E): N 129.438 129.438 128.185 1.253 RESID 11 (E): HA 4.472 4.472 4.341 0.131 RESID 11 (E): CA 54.062 54.062 54.715 -0.653 RESID 11 (E): CB 32.617 32.617 31.949 0.668 RESID 11 (E): H 8.934 8.934 9.038 -0.104 RESID 12 (E): N 123.983 123.983 120.925 3.058 RESID 12 (E): HA 4.752 4.752 4.677 0.075 RESID 12 (E): CA 54.062 54.062 55.292 -1.230 RESID 12 (E): CB 32.617 32.617 31.682 0.935 RESID 12 (E): H 8.192 8.192 8.255 -0.063 RESID 13 (Y): N 122.826 122.826 123.509 -0.683 RESID 13 (Y): HA 4.741 4.741 4.703 0.038 RESID 13 (Y): CB 42.812 42.812 41.373 1.438 RESID 13 (Y): H 8.926 8.926 8.416 0.510 RESID 14 (E): N 119.329 119.329 121.632 -2.303 RESID 14 (E): HA 5.647 5.647 4.736 0.911 RESID 14 (E): CA 54.765 54.765 55.508 -0.743 RESID 14 (E): CB 34.375 34.375 32.252 2.123 RESID 14 (E): H 8.716 8.716 8.641 0.075 RESID 15 (S): N 116.172 116.172 120.818 -4.646 RESID 15 (S): HA 4.616 4.616 4.766 -0.150 RESID 15 (S): CA 57.578 57.578 58.101 -0.523 RESID 15 (S): CB 66.015 66.015 65.028 0.987 RESID 15 (S): H 8.922 8.922 8.777 0.145 RESID 16 (E): N 125.172 125.172 124.531 0.641 RESID 16 (E): HA 5.082 5.082 4.783 0.299 RESID 16 (E): CA 54.062 54.062 54.083 -0.021 RESID 16 (E): CB 32.969 32.969 33.382 -0.413 RESID 16 (E): H 8.587 8.587 8.370 0.217 RESID 17 (A): N 124.890 124.890 126.477 -1.587 RESID 17 (A): HA 4.969 4.969 4.475 0.494 RESID 17 (A): CA 50.547 50.547 51.505 -0.958 RESID 17 (A): CB 19.610 19.610 19.356 0.254 RESID 17 (A): H 9.000 9.000 8.267 0.733 RESID 18 (R): N 125.376 125.376 125.251 0.125 RESID 18 (R): HA 5.175 5.175 5.078 0.097 RESID 18 (R): CA 54.765 54.765 54.750 0.015 RESID 18 (R): CB 34.375 34.375 31.385 2.990 RESID 18 (R): H 9.624 9.624 8.188 1.436 RESID 19 (D): N 119.828 119.828 124.147 -4.319 RESID 19 (D): HA 4.685 4.685 4.480 0.205 RESID 19 (D): CA 55.117 55.117 54.303 0.814 RESID 19 (D): CB 41.406 41.406 41.039 0.366 RESID 19 (D): H 8.420 8.420 8.750 -0.330 RESID 20 (T): N 112.948 112.948 115.802 -2.854 RESID 20 (T): HA 4.979 4.979 4.342 0.637 RESID 20 (T): CA 60.390 60.390 61.129 -0.739 RESID 20 (T): CB 73.046 73.046 70.214 2.832 RESID 20 (T): H 7.602 7.602 8.357 -0.755 RESID 21 (K): HA 4.146 4.146 4.372 -0.226 RESID 21 (K): CA 58.984 58.984 57.828 1.157 RESID 21 (K): CB 32.266 32.266 31.326 0.940 RESID 22 (L): N 117.346 117.346 120.728 -3.382 RESID 22 (L): HA 4.532 4.532 4.464 0.068 RESID 22 (L): CA 54.062 54.062 54.442 -0.380 RESID 22 (L): CB 42.812 42.812 41.684 1.127 RESID 22 (L): H 7.848 7.848 7.381 0.467 RESID 23 (G): N 108.437 108.437 109.501 -1.064 RESID 23 (G): CA 43.516 43.516 44.404 -0.888 RESID 23 (G): H 7.407 7.407 7.389 0.018 RESID 24 (P): HA 4.894 4.894 4.551 0.343 RESID 24 (P): CA 63.906 63.906 62.735 1.171 RESID 24 (P): CB 31.563 31.563 32.903 -1.340 RESID 25 (E): N 118.281 118.281 118.442 -0.161 RESID 25 (E): HA 4.621 4.621 4.396 0.225 RESID 25 (E): CA 56.523 56.523 56.534 -0.011 RESID 25 (E): CB 32.266 32.266 30.785 1.481 RESID 25 (E): H 8.341 8.341 8.664 -0.323 RESID 26 (E): N 119.406 119.406 119.197 0.209 RESID 26 (E): HA 4.710 4.710 4.542 0.168 RESID 26 (E): CA 54.765 54.765 55.404 -0.639 RESID 26 (E): CB 33.672 33.672 31.347 2.325 RESID 26 (E): H 8.336 8.336 7.705 0.631 RESID 27 (I): N 127.472 127.472 121.985 5.487 RESID 27 (I): HA 5.009 5.009 4.192 0.817 RESID 27 (I): CA 60.390 60.390 61.913 -1.523 RESID 27 (I): CB 37.187 37.187 38.541 -1.355 RESID 27 (I): H 8.405 8.405 8.552 -0.147 RESID 28 (T): N 124.387 124.387 121.912 2.475 RESID 28 (T): HA 4.492 4.492 4.578 -0.086 RESID 28 (T): CA 59.687 59.687 60.556 -0.869 RESID 28 (T): CB 68.125 68.125 71.189 -3.064 RESID 28 (T): H 8.191 8.191 8.399 -0.208 RESID 29 (R): N 120.568 120.568 120.743 -0.175 RESID 29 (R): HA 4.202 4.202 4.643 -0.441 RESID 29 (R): CA 55.468 55.468 54.980 0.488 RESID 29 (R): CB 32.266 32.266 31.323 0.943 RESID 29 (R): H 7.995 7.995 8.400 -0.405 RESID 30 (D): N 123.906 123.906 123.322 0.584 RESID 30 (D): HA 4.619 4.619 4.694 -0.075 RESID 30 (D): CA 53.359 53.359 53.805 -0.446 RESID 30 (D): CB 38.594 38.594 42.211 -3.617 RESID 30 (D): H 8.784 8.784 8.603 0.181 RESID 31 (I): N 123.422 123.422 122.942 0.480 RESID 31 (I): HA 4.063 4.063 4.514 -0.451 RESID 31 (I): CA 57.578 57.578 56.666 0.912 RESID 31 (I): CB 40.703 40.703 36.603 4.100 RESID 31 (I): H 7.404 7.404 8.039 -0.635 RESID 32 (P): HA 4.273 4.273 4.525 -0.252 RESID 32 (P): CA 63.554 63.554 63.022 0.532 RESID 32 (P): CB 32.266 32.266 32.501 -0.235 RESID 33 (N): N 114.027 114.027 115.254 -1.227 RESID 33 (N): HA 4.269 4.269 4.349 -0.080 RESID 33 (N): CA 55.117 55.117 53.864 1.253 RESID 33 (N): CB 37.891 37.891 36.956 0.935 RESID 33 (N): H 8.880 8.880 8.645 0.235 RESID 34 (V): N 117.111 117.111 119.933 -2.822 RESID 34 (V): HA 4.249 4.249 4.250 -0.001 RESID 34 (V): CA 62.148 62.148 61.625 0.523 RESID 34 (V): CB 33.672 33.672 33.047 0.625 RESID 34 (V): H 7.328 7.328 7.603 -0.275 RESID 35 (G): N 113.600 113.600 111.536 2.064 RESID 35 (G): CA 44.219 44.219 44.065 0.154 RESID 35 (G): H 8.653 8.653 8.361 0.291 RESID 36 (E): N 118.562 118.562 120.275 -1.713 RESID 36 (E): HA 3.888 3.888 4.175 -0.287 RESID 36 (E): CA 59.687 59.687 58.877 0.810 RESID 36 (E): CB 29.453 29.453 29.582 -0.129 RESID 36 (E): H 8.457 8.457 8.715 -0.258 RESID 37 (D): N 118.140 118.140 117.333 0.807 RESID 37 (D): HA 4.335 4.335 4.456 -0.121 RESID 37 (D): CA 56.875 56.875 56.184 0.692 RESID 37 (D): CB 40.000 40.000 40.230 -0.230 RESID 37 (D): H 8.728 8.728 8.342 0.386 RESID 38 (A): N 120.752 120.752 121.289 -0.537 RESID 38 (A): HA 4.288 4.288 4.456 -0.168 RESID 38 (A): CA 53.359 53.359 54.028 -0.669 RESID 38 (A): CB 18.555 18.555 18.529 0.026 RESID 38 (A): H 7.642 7.642 8.249 -0.607 RESID 39 (L): N 117.015 117.015 111.426 5.589 RESID 39 (L): HA 4.295 4.295 4.714 -0.419 RESID 39 (L): CA 54.765 54.765 53.877 0.888 RESID 39 (L): CB 43.164 43.164 41.467 1.697 RESID 39 (L): H 7.446 7.446 7.038 0.408 RESID 40 (R): N 118.017 118.017 118.462 -0.445 RESID 40 (R): HA 4.064 4.064 4.145 -0.081 RESID 40 (R): CA 59.687 59.687 58.174 1.513 RESID 40 (R): CB 30.508 30.508 30.549 -0.041 RESID 40 (R): H 7.079 7.079 7.545 -0.466 RESID 41 (N): N 115.439 115.439 115.991 -0.552 RESID 41 (N): HA 4.996 4.996 4.726 0.270 RESID 41 (N): CA 53.359 53.359 53.340 0.019 RESID 41 (N): CB 39.297 39.297 38.795 0.502 RESID 41 (N): H 9.057 9.057 8.299 0.758 RESID 42 (L): N 118.703 118.703 120.909 -2.206 RESID 42 (L): HA 4.403 4.403 4.149 0.254 RESID 42 (L): CA 54.062 54.062 56.534 -2.472 RESID 42 (L): CB 42.812 42.812 42.592 0.220 RESID 42 (L): H 7.719 7.719 7.900 -0.181 RESID 43 (D): N 122.791 122.791 124.319 -1.528 RESID 43 (D): HA 4.481 4.481 4.758 -0.277 RESID 43 (D): CA 52.656 52.656 53.279 -0.623 RESID 43 (D): CB 39.648 39.648 43.174 -3.526 RESID 43 (D): H 8.933 8.933 8.062 0.871 RESID 44 (D): N 114.917 114.917 119.848 -4.931 RESID 44 (D): HA 4.278 4.278 4.567 -0.289 RESID 44 (D): CA 56.875 56.875 56.208 0.667 RESID 44 (D): CB 40.000 40.000 40.525 -0.525 RESID 44 (D): H 8.281 8.281 8.765 -0.484 RESID 45 (R): N 118.140 118.140 116.907 1.233 RESID 45 (R): HA 4.366 4.366 4.279 0.087 RESID 45 (R): CA 55.117 55.117 56.440 -1.323 RESID 45 (R): CB 30.859 30.859 30.612 0.247 RESID 45 (R): H 8.500 8.500 8.184 0.316 RESID 46 (G): N 101.828 101.828 107.080 -5.252 RESID 46 (G): CA 45.273 45.273 44.822 0.451 RESID 46 (G): H 7.680 7.680 7.820 -0.140 RESID 47 (V): N 119.955 119.955 117.849 2.106 RESID 47 (V): HA 4.406 4.406 4.373 0.033 RESID 47 (V): CA 61.796 61.796 58.336 3.460 RESID 47 (V): CB 33.672 33.672 34.574 -0.902 RESID 47 (V): H 8.007 8.007 7.317 0.690 RESID 48 (I): N 128.406 128.406 126.154 2.252 RESID 48 (I): HA 4.202 4.202 3.976 0.226 RESID 48 (I): CA 59.687 59.687 60.872 -1.185 RESID 48 (I): CB 38.945 38.945 36.212 2.732 RESID 48 (I): H 8.145 8.145 8.296 -0.151 RESID 49 (R): N 123.765 123.765 127.059 -3.294 RESID 49 (R): HA 4.328 4.328 4.224 0.104 RESID 49 (R): CA 56.875 56.875 56.164 0.711 RESID 49 (R): CB 31.563 31.563 31.460 0.103 RESID 49 (R): H 7.447 7.447 8.013 -0.566 RESID 50 (I): N 121.094 121.094 121.133 -0.039 RESID 50 (I): HA 3.414 3.414 3.595 -0.181 RESID 50 (I): CA 64.609 64.609 63.039 1.570 RESID 50 (I): H 8.284 8.284 8.224 0.060 RESID 51 (G): N 115.791 115.791 113.210 2.581 RESID 51 (G): CA 44.922 44.922 45.007 -0.085 RESID 51 (G): H 8.679 8.679 8.834 -0.155 RESID 52 (A): N 122.065 122.065 122.964 -0.899 RESID 52 (A): HA 4.246 4.246 4.593 -0.347 RESID 52 (A): CA 52.656 52.656 50.741 1.915 RESID 52 (A): CB 18.906 18.906 20.383 -1.477 RESID 52 (A): H 7.496 7.496 7.511 -0.015 RESID 53 (E): N 121.468 121.468 123.039 -1.571 RESID 53 (E): HA 4.892 4.892 4.176 0.716 RESID 53 (E): CB 30.508 30.508 30.298 0.210 RESID 53 (E): H 8.427 8.427 8.611 -0.184 RESID 54 (V): N 117.437 117.437 125.034 -7.597 RESID 54 (V): HA 4.979 4.979 4.149 0.830 RESID 54 (V): CA 58.632 58.632 61.683 -3.051 RESID 54 (V): CB 35.781 35.781 33.339 2.442 RESID 54 (V): H 9.002 9.002 8.287 0.715 RESID 55 (K): N 123.906 123.906 124.331 -0.425 RESID 55 (K): HA 4.698 4.698 4.599 0.099 RESID 55 (K): CA 53.359 53.359 54.775 -1.416 RESID 55 (K): CB 35.781 35.781 34.786 0.995 RESID 55 (K): H 9.244 9.244 7.980 1.264 RESID 56 (D): N 118.562 118.562 120.764 -2.202 RESID 56 (D): HA 3.764 3.764 4.343 -0.579 RESID 56 (D): CA 56.172 56.172 55.263 0.909 RESID 56 (D): CB 40.000 40.000 40.402 -0.402 RESID 56 (D): H 8.176 8.176 8.363 -0.187 RESID 57 (G): N 112.515 112.515 112.120 0.395 RESID 57 (G): CA 45.625 45.625 45.147 0.478 RESID 57 (G): H 8.841 8.841 8.975 -0.134 RESID 58 (D): N 121.375 121.375 121.746 -0.371 RESID 58 (D): HA 4.532 4.532 4.948 -0.416 RESID 58 (D): CA 54.765 54.765 52.813 1.952 RESID 58 (D): CB 41.055 41.055 41.281 -0.226 RESID 58 (D): H 8.209 8.209 7.698 0.511 RESID 59 (L): N 119.828 119.828 123.237 -3.409 RESID 59 (L): HA 3.976 3.976 4.280 -0.304 RESID 59 (L): CA 56.875 56.875 54.144 2.731 RESID 59 (L): CB 44.219 44.219 42.300 1.919 RESID 59 (L): H 8.570 8.570 8.553 0.017 RESID 60 (L): N 116.594 116.594 112.654 3.940 RESID 60 (L): HA 4.518 4.518 3.938 0.580 RESID 60 (L): CB 44.922 44.922 39.969 4.953 RESID 60 (L): H 8.816 8.816 7.981 0.835 RESID 61 (V): N 115.656 115.656 116.386 -0.730 RESID 61 (V): HA 4.618 4.618 4.234 0.384 RESID 61 (V): CA 61.093 61.093 61.131 -0.038 RESID 61 (V): CB 36.484 36.484 35.688 0.796 RESID 61 (V): H 7.322 7.322 7.340 -0.018 RESID 62 (G): N 117.191 117.191 114.923 2.268 RESID 62 (G): CA 45.625 45.625 44.709 0.916 RESID 62 (G): H 9.563 9.563 8.296 1.267 RESID 63 (K): N 127.584 127.584 126.510 1.074 RESID 63 (K): HA 5.328 5.328 4.787 0.541 RESID 63 (K): CA 56.172 56.172 54.919 1.253 RESID 63 (K): CB 35.078 35.078 35.223 -0.145 RESID 63 (K): H 8.712 8.712 7.797 0.915 RESID 64 (V): N 114.383 114.383 121.896 -7.513 RESID 64 (V): HA 5.523 5.523 4.867 0.656 RESID 64 (V): CA 57.578 57.578 60.921 -3.343 RESID 64 (V): CB 35.781 35.781 34.826 0.955 RESID 64 (V): H 8.481 8.481 7.949 0.532 RESID 65 (T): N 118.431 118.431 116.018 2.413 RESID 65 (T): HA 4.602 4.602 4.909 -0.307 RESID 65 (T): CA 59.687 59.687 58.882 0.805 RESID 65 (T): CB 72.343 72.343 69.163 3.180 RESID 65 (T): H 8.637 8.637 7.979 0.658 RESID 66 (P): HA 4.557 4.557 4.393 0.164 RESID 66 (P): CA 63.906 63.906 62.812 1.094 RESID 66 (P): CB 32.969 32.969 32.453 0.516 RESID 67 (K): N 122.359 122.359 121.307 1.052 RESID 67 (K): HA 4.391 4.391 4.526 -0.135 RESID 67 (K): CA 56.172 56.172 54.904 1.268 RESID 67 (K): CB 35.078 35.078 35.637 -0.559 RESID 67 (K): H 8.371 8.371 7.792 0.579 RESID 68 (G): N 109.563 109.563 107.395 2.168 RESID 68 (G): CA 44.922 44.922 44.105 0.817 RESID 68 (G): H 8.583 8.583 8.168 0.415 RESID 69 (V): N 118.378 118.378 121.196 -2.818 RESID 69 (V): HA 4.032 4.032 3.780 0.252 RESID 69 (V): CA 63.203 63.203 64.465 -1.262 RESID 69 (V): CB 32.266 32.266 31.826 0.440 RESID 69 (V): H 8.235 8.235 8.435 -0.200 RESID 70 (T): N 114.484 114.484 114.616 -0.132 RESID 70 (T): HA 4.281 4.281 4.145 0.136 RESID 70 (T): CA 62.500 62.500 64.284 -1.784 RESID 70 (T): CB 69.531 69.531 68.648 0.883 RESID 70 (T): H 8.085 8.085 7.844 0.241 RESID 71 (E): N 121.656 121.656 121.162 0.494 RESID 71 (E): HA 4.325 4.325 4.472 -0.147 RESID 71 (E): CA 56.172 56.172 55.795 0.377 RESID 71 (E): CB 30.859 30.859 29.131 1.728 RESID 71 (E): H 8.175 8.175 7.878 0.297 RESID 72 (L): N 122.219 122.219 119.764 2.455 RESID 72 (L): HA 4.534 4.534 4.551 -0.017 RESID 72 (L): CA 54.765 54.765 54.202 0.563 RESID 72 (L): CB 42.812 42.812 43.127 -0.315 RESID 72 (L): H 7.770 7.770 7.322 0.448 RESID 73 (T): N 114.407 114.407 113.138 1.269 RESID 73 (T): HA 4.405 4.405 4.591 -0.186 RESID 73 (T): CA 61.093 61.093 60.700 0.393 RESID 73 (T): CB 70.937 70.937 70.394 0.543 RESID 73 (T): H 8.869 8.869 7.965 0.904 RESID 74 (A): N 123.782 123.782 124.888 -1.106 RESID 74 (A): HA 4.026 4.026 4.108 -0.082 RESID 74 (A): CA 55.468 55.468 54.875 0.593 RESID 74 (A): CB 18.203 18.203 18.663 -0.460 RESID 74 (A): H 8.831 8.831 8.709 0.122 RESID 75 (E): N 117.578 117.578 118.478 -0.900 RESID 75 (E): HA 4.043 4.043 3.957 0.086 RESID 75 (E): CA 59.687 59.687 59.630 0.057 RESID 75 (E): CB 29.453 29.453 29.152 0.301 RESID 75 (E): H 8.637 8.637 8.265 0.372 RESID 76 (E): N 120.042 120.042 117.729 2.313 RESID 76 (E): HA 4.010 4.010 4.113 -0.103 RESID 76 (E): CA 58.281 58.281 58.984 -0.703 RESID 76 (E): CB 30.859 30.859 29.166 1.693 RESID 76 (E): H 7.847 7.847 7.794 0.053 RESID 77 (R): N 119.687 119.687 118.187 1.500 RESID 77 (R): HA 3.975 3.975 4.064 -0.089 RESID 77 (R): CA 58.984 58.984 59.193 -0.209 RESID 77 (R): CB 30.156 30.156 30.259 -0.103 RESID 77 (R): H 8.452 8.452 7.525 0.927 RESID 78 (L): N 120.250 120.250 118.311 1.939 RESID 78 (L): HA 4.210 4.210 4.390 -0.180 RESID 78 (L): CA 56.875 56.875 57.469 -0.594 RESID 78 (L): CB 42.109 42.109 41.852 0.257 RESID 78 (L): H 7.685 7.685 7.591 0.094 RESID 79 (L): N 119.265 119.265 119.810 -0.545 RESID 79 (L): HA 4.208 4.208 4.157 0.051 RESID 79 (L): CA 56.875 56.875 57.307 -0.432 RESID 79 (L): CB 42.109 42.109 40.324 1.785 RESID 79 (L): H 7.679 7.679 8.353 -0.674 RESID 80 (H): N 118.348 118.348 120.280 -1.932 RESID 80 (H): HA 4.422 4.422 4.165 0.257 RESID 80 (H): CA 57.578 57.578 59.797 -2.219 RESID 80 (H): CB 30.156 30.156 30.127 0.029 RESID 80 (H): H 8.127 8.127 7.777 0.350 RESID 81 (A): N 122.359 122.359 120.805 1.554 RESID 81 (A): HA 4.204 4.204 3.963 0.241 RESID 81 (A): CA 54.062 54.062 54.298 -0.236 RESID 81 (A): CB 18.906 18.906 17.962 0.944 RESID 81 (A): H 7.908 7.908 8.097 -0.189 RESID 82 (I): N 117.705 117.705 118.000 -0.295 RESID 82 (I): HA 3.972 3.972 3.861 0.111 RESID 82 (I): CA 62.500 62.500 62.674 -0.174 RESID 82 (I): CB 38.594 38.594 37.284 1.310 RESID 82 (I): H 7.780 7.780 7.167 0.613 RESID 83 (F): N 120.528 120.528 118.327 2.201 RESID 83 (F): HA 4.633 4.633 4.343 0.290 RESID 83 (F): CA 58.281 58.281 59.505 -1.224 RESID 83 (F): CB 40.000 40.000 40.027 -0.027 RESID 83 (F): H 8.227 8.227 8.098 0.129 RESID 84 (G): N 110.328 110.328 106.929 3.399 RESID 84 (G): CA 45.625 45.625 45.297 0.328 RESID 84 (G): H 8.157 8.157 8.083 0.074 RESID 85 (E): N 120.975 120.975 118.804 2.171 RESID 85 (E): HA 4.234 4.234 4.521 -0.287 RESID 85 (E): CA 57.226 57.226 55.929 1.297 RESID 85 (E): CB 30.156 30.156 32.003 -1.847 RESID 85 (E): H 8.374 8.374 7.830 0.544 RESID 86 (K): N 121.202 121.202 126.153 -4.951 RESID 86 (K): HA 4.291 4.291 4.207 0.084 RESID 86 (K): CA 56.172 56.172 57.428 -1.256 RESID 86 (K): CB 32.969 32.969 32.658 0.311 RESID 86 (K): H 8.230 8.230 8.661 -0.431 RESID 87 (A): N 124.596 124.596 126.142 -1.546 RESID 87 (A): HA 4.236 4.236 4.501 -0.265 RESID 87 (A): CA 52.656 52.656 51.350 1.306 RESID 87 (A): CB 19.610 19.610 20.671 -1.061 RESID 87 (A): H 8.179 8.179 8.287 -0.108 RESID 88 (R): N 120.688 120.688 123.032 -2.344 RESID 88 (R): HA 4.344 4.344 4.272 0.072 RESID 88 (R): CA 56.172 56.172 56.093 0.079 RESID 88 (R): CB 30.859 30.859 30.737 0.122 RESID 88 (R): H 8.274 8.274 8.397 -0.123 RESID 89 (E): N 124.469 124.469 122.614 1.855 RESID 89 (E): HA 4.575 4.575 4.637 -0.062 RESID 89 (E): CA 55.468 55.468 55.346 0.122 RESID 89 (E): CB 30.156 30.156 32.958 -2.802 RESID 89 (E): H 8.632 8.632 8.500 0.132 RESID 90 (V): N 114.440 114.440 116.113 -1.673 RESID 90 (V): HA 5.047 5.047 4.668 0.379 RESID 90 (V): CA 58.984 58.984 59.718 -0.734 RESID 90 (V): CB 36.484 36.484 34.989 1.495 RESID 90 (V): H 8.246 8.246 8.326 -0.080 RESID 91 (R): N 118.602 118.602 121.618 -3.016 RESID 91 (R): HA 4.771 4.771 4.598 0.173 RESID 91 (R): CB 33.672 33.672 32.675 0.997 RESID 91 (R): H 9.062 9.062 8.298 0.764 RESID 92 (D): N 121.656 121.656 126.013 -4.357 RESID 92 (D): HA 4.754 4.754 4.521 0.233 RESID 92 (D): CB 41.406 41.406 40.456 0.950 RESID 92 (D): H 8.770 8.770 8.760 0.010 RESID 93 (T): N 124.654 124.654 112.198 12.456 RESID 93 (T): HA 4.586 4.586 4.385 0.201 RESID 93 (T): CA 60.390 60.390 60.828 -0.438 RESID 93 (T): CB 66.718 66.718 69.343 -2.625 RESID 93 (T): H 9.253 9.253 7.808 1.445 RESID 94 (S): N 117.437 117.437 118.087 -0.650 RESID 94 (S): HA 4.455 4.455 4.486 -0.031 RESID 94 (S): CA 60.390 60.390 58.094 2.296 RESID 94 (S): CB 63.906 63.906 63.918 -0.012 RESID 94 (S): H 8.564 8.564 7.748 0.816 RESID 95 (L): N 125.594 125.594 118.858 6.736 RESID 95 (L): HA 4.684 4.684 4.501 0.183 RESID 95 (L): CB 43.516 43.516 42.818 0.698 RESID 95 (L): H 8.964 8.964 8.331 0.633 RESID 96 (R): N 128.669 128.669 121.661 7.008 RESID 96 (R): HA 5.061 5.061 4.453 0.608 RESID 96 (R): CA 54.062 54.062 55.279 -1.218 RESID 96 (R): CB 34.375 34.375 30.747 3.627 RESID 96 (R): H 8.709 8.709 8.490 0.219 RESID 97 (V): N 121.375 121.375 126.588 -5.213 RESID 97 (V): HA 3.386 3.386 4.389 -1.003 RESID 97 (V): CA 61.093 61.093 59.161 1.932 RESID 97 (V): CB 32.266 32.266 33.737 -1.471 RESID 97 (V): H 8.745 8.745 8.453 0.292 RESID 98 (P): HA 4.543 4.543 4.499 0.044 RESID 98 (P): CA 62.500 62.500 62.347 0.152 RESID 98 (P): CB 32.969 32.969 32.425 0.544 RESID 99 (H): N 118.140 118.140 115.693 2.447 RESID 99 (H): HA 4.272 4.272 4.408 -0.136 RESID 99 (H): CA 58.281 58.281 56.588 1.693 RESID 99 (H): CB 30.156 30.156 29.184 0.972 RESID 99 (H): H 8.368 8.368 8.260 0.108 RESID 100 (G): N 116.101 116.101 115.248 0.853 RESID 100 (G): CA 45.625 45.625 45.363 0.262 RESID 100 (G): H 9.411 9.411 8.890 0.521 RESID 101 (G): N 108.798 108.798 109.562 -0.764 RESID 101 (G): CA 45.625 45.625 45.644 -0.019 RESID 101 (G): H 8.399 8.399 7.915 0.484 RESID 102 (G): N 105.967 105.967 108.375 -2.408 RESID 102 (G): CA 45.625 45.625 45.470 0.155 RESID 102 (G): H 8.310 8.310 8.348 -0.038 RESID 103 (G): N 107.574 107.574 107.023 0.551 RESID 103 (G): CA 46.328 46.328 43.659 2.669 RESID 103 (G): H 8.075 8.075 7.567 0.508 RESID 104 (I): N 122.219 122.219 118.699 3.520 RESID 104 (I): HA 5.075 5.075 4.433 0.642 RESID 104 (I): CA 58.281 58.281 60.148 -1.867 RESID 104 (I): CB 40.703 40.703 42.405 -1.702 RESID 104 (I): H 8.269 8.269 7.652 0.617 RESID 105 (I): N 124.237 124.237 124.609 -0.372 RESID 105 (I): HA 4.312 4.312 4.340 -0.028 RESID 105 (I): CA 60.390 60.390 61.050 -0.660 RESID 105 (I): CB 34.375 34.375 35.002 -0.627 RESID 105 (I): H 8.965 8.965 8.351 0.614 RESID 106 (H): N 135.053 135.053 127.977 7.076 RESID 106 (H): HA 4.506 4.506 4.705 -0.199 RESID 106 (H): CA 57.578 57.578 56.889 0.689 RESID 106 (H): CB 33.672 33.672 31.813 1.859 RESID 106 (H): H 9.604 9.604 8.367 1.237 RESID 107 (D): N 112.528 112.528 118.973 -6.445 RESID 107 (D): HA 4.707 4.707 4.797 -0.090 RESID 107 (D): CB 42.812 42.812 44.146 -1.334 RESID 107 (D): H 7.930 7.930 7.723 0.207 RESID 108 (V): N 121.656 121.656 120.411 1.245 RESID 108 (V): HA 5.028 5.028 4.586 0.442 RESID 108 (V): CA 61.796 61.796 61.491 0.305 RESID 108 (V): CB 36.484 36.484 34.767 1.717 RESID 108 (V): H 8.325 8.325 8.354 -0.029 RESID 109 (K): N 126.798 126.798 128.432 -1.634 RESID 109 (K): HA 4.676 4.676 4.635 0.041 RESID 109 (K): CB 37.187 37.187 34.862 2.325 RESID 109 (K): H 9.417 9.417 8.858 0.559 RESID 110 (V): N 121.892 121.892 122.305 -0.413 RESID 110 (V): HA 4.676 4.676 4.330 0.346 RESID 110 (V): CB 33.672 33.672 34.308 -0.636 RESID 110 (V): H 8.206 8.206 8.043 0.163 RESID 111 (F): N 126.578 126.578 127.883 -1.305 RESID 111 (F): HA 4.995 4.995 4.814 0.180 RESID 111 (F): CA 56.172 56.172 55.807 0.365 RESID 111 (F): CB 42.109 42.109 41.270 0.839 RESID 111 (F): H 9.459 9.459 9.187 0.272 RESID 112 (N): N 121.797 121.797 119.443 2.354 RESID 112 (N): HA 5.425 5.425 5.227 0.198 RESID 112 (N): CA 52.656 52.656 52.437 0.219 RESID 112 (N): CB 42.109 42.109 42.236 -0.127 RESID 112 (N): H 10.663 10.663 9.112 1.551 RESID 113 (R): N 130.516 130.516 125.272 5.244 RESID 113 (R): HA 4.435 4.435 4.253 0.182 RESID 113 (R): CA 59.687 59.687 59.227 0.460 RESID 113 (R): CB 30.859 30.859 29.885 0.974 RESID 113 (R): H 9.138 9.138 8.864 0.274 RESID 114 (E): N 119.008 119.008 119.636 -0.628 RESID 114 (E): HA 4.142 4.142 4.097 0.045 RESID 114 (E): CA 58.281 58.281 58.671 -0.390 RESID 114 (E): CB 29.453 29.453 29.013 0.440 RESID 114 (E): H 8.924 8.924 8.102 0.822 RESID 115 (D): N 116.593 116.593 117.139 -0.546 RESID 115 (D): HA 4.869 4.869 4.602 0.267 RESID 115 (D): CA 54.062 54.062 54.294 -0.232 RESID 115 (D): CB 42.109 42.109 41.439 0.670 RESID 115 (D): H 7.356 7.356 7.913 -0.557 RESID 116 (G): N 106.689 106.689 107.296 -0.607 RESID 116 (G): CA 44.922 44.922 44.609 0.313 RESID 116 (G): H 7.918 7.918 7.711 0.207 RESID 117 (D): N 119.329 119.329 121.883 -2.554 RESID 117 (D): HA 4.632 4.632 4.674 -0.042 RESID 117 (D): CA 55.468 55.468 53.924 1.544 RESID 117 (D): CB 41.406 41.406 41.331 0.075 RESID 117 (D): H 7.220 7.220 7.925 -0.705 RESID 118 (E): N 123.484 123.484 125.255 -1.771 RESID 118 (E): HA 4.240 4.240 4.267 -0.027 RESID 118 (E): CA 56.875 56.875 56.889 -0.014 RESID 118 (E): CB 29.453 29.453 30.461 -1.008 RESID 118 (E): H 8.626 8.626 8.491 0.135 RESID 119 (L): N 129.139 129.139 125.945 3.194 RESID 119 (L): HA 4.759 4.759 4.785 -0.026 RESID 119 (L): CB 44.219 44.219 43.688 0.531 RESID 119 (L): H 8.106 8.106 8.271 -0.165 RESID 120 (P): CB 31.914 31.914 30.795 1.119 RESID 121 (P): HA 4.269 4.269 4.329 -0.060 RESID 121 (P): CA 63.906 63.906 63.734 0.172 RESID 121 (P): CB 31.563 31.563 31.042 0.521 RESID 122 (G): N 112.656 112.656 111.588 1.068 RESID 122 (G): CA 45.625 45.625 44.900 0.725 RESID 122 (G): H 8.827 8.827 8.705 0.122 RESID 123 (V): N 119.406 119.406 119.441 -0.035 RESID 123 (V): HA 4.017 4.017 4.532 -0.515 RESID 123 (V): CA 62.851 62.851 61.776 1.075 RESID 123 (V): CB 32.266 32.266 33.395 -1.129 RESID 123 (V): H 7.845 7.845 7.424 0.421 RESID 124 (N): N 124.609 124.609 120.624 3.985 RESID 124 (N): HA 4.877 4.877 4.915 -0.038 RESID 124 (N): CA 54.765 54.765 53.379 1.387 RESID 124 (N): CB 40.000 40.000 41.431 -1.431 RESID 124 (N): H 9.206 9.206 8.773 0.433 RESID 125 (Q): N 117.959 117.959 115.364 2.595 RESID 125 (Q): HA 5.234 5.234 4.648 0.586 RESID 125 (Q): CA 56.172 56.172 55.105 1.067 RESID 125 (Q): CB 33.672 33.672 33.261 0.410 RESID 125 (Q): H 7.756 7.756 7.599 0.157 RESID 126 (L): N 125.559 125.559 122.360 3.199 RESID 126 (L): HA 5.261 5.261 4.847 0.414 RESID 126 (L): CA 54.765 54.765 54.478 0.287 RESID 126 (L): CB 47.734 47.734 46.248 1.486 RESID 126 (L): H 8.866 8.866 8.241 0.625 RESID 127 (V): N 126.578 126.578 124.604 1.974 RESID 127 (V): HA 5.127 5.127 4.543 0.584 RESID 127 (V): CA 60.390 60.390 60.956 -0.566 RESID 127 (V): CB 35.078 35.078 35.790 -0.712 RESID 127 (V): H 9.367 9.367 8.964 0.403 RESID 128 (R): N 126.578 126.578 125.054 1.524 RESID 128 (R): HA 5.259 5.259 5.243 0.016 RESID 128 (R): CA 54.765 54.765 54.442 0.323 RESID 128 (R): CB 33.672 33.672 33.811 -0.139 RESID 128 (R): H 9.502 9.502 8.628 0.874 RESID 129 (V): N 123.977 123.977 123.140 0.837 RESID 129 (V): HA 4.489 4.489 4.324 0.165 RESID 129 (V): CA 61.093 61.093 62.047 -0.954 RESID 129 (V): CB 35.078 35.078 33.751 1.327 RESID 129 (V): H 9.051 9.051 8.116 0.935 RESID 130 (Y): N 124.673 124.673 124.631 0.042 RESID 130 (Y): HA 5.419 5.419 5.139 0.280 RESID 130 (Y): CA 56.172 56.172 56.388 -0.216 RESID 130 (Y): CB 39.297 39.297 40.774 -1.477 RESID 130 (Y): H 8.650 8.650 8.711 -0.061 RESID 131 (I): N 125.227 125.227 123.252 1.975 RESID 131 (I): HA 4.869 4.869 4.757 0.112 RESID 131 (I): CB 40.000 40.000 42.384 -2.384 RESID 131 (I): H 9.509 9.509 8.189 1.320 RESID 132 (V): N 126.859 126.859 122.892 3.967 RESID 132 (V): HA 4.729 4.729 5.157 -0.428 RESID 132 (V): CA 61.093 61.093 59.734 1.359 RESID 132 (V): CB 33.672 33.672 33.117 0.555 RESID 132 (V): H 9.606 9.606 8.080 1.526 RESID 133 (Q): N 128.406 128.406 127.740 0.666 RESID 133 (Q): HA 4.751 4.751 4.472 0.279 RESID 133 (Q): CA 54.765 54.765 56.738 -1.973 RESID 133 (Q): CB 31.563 31.563 29.751 1.812 RESID 133 (Q): H 9.153 9.153 8.171 0.982 RESID 134 (K): N 122.929 122.929 124.596 -1.667 RESID 134 (K): HA 4.725 4.725 4.455 0.270 RESID 134 (K): CA 56.172 56.172 55.373 0.799 RESID 134 (K): CB 33.320 33.320 33.526 -0.206 RESID 134 (K): H 8.561 8.561 8.149 0.412 RESID 135 (R): N 123.484 123.484 121.705 1.779 RESID 135 (R): HA 4.503 4.503 4.197 0.306 RESID 135 (R): CA 55.468 55.468 56.326 -0.858 RESID 135 (R): CB 32.266 32.266 30.054 2.212 RESID 135 (R): H 8.596 8.596 8.354 0.242 RESID 136 (K): N 123.906 123.906 121.099 2.807 RESID 136 (K): HA 4.467 4.467 4.512 -0.045 RESID 136 (K): CA 56.172 56.172 54.947 1.225 RESID 136 (K): CB 32.969 32.969 34.441 -1.472 RESID 136 (K): H 8.608 8.608 8.134 0.474 RESID 137 (I): N 123.571 123.571 118.765 4.806 RESID 137 (I): HA 4.184 4.184 4.119 0.065 RESID 137 (I): CA 61.093 61.093 61.824 -0.731 RESID 137 (I): CB 38.594 38.594 38.417 0.177 RESID 137 (I): H 8.353 8.353 8.295 0.058 RESID 138 (S): N 119.547 119.547 117.751 1.796 RESID 138 (S): HA 4.503 4.503 4.253 0.250 RESID 138 (S): CA 58.281 58.281 59.135 -0.854 RESID 138 (S): CB 63.906 63.906 63.783 0.123 RESID 138 (S): H 8.410 8.410 8.338 0.072 RESID 139 (E): N 123.281 123.281 127.571 -4.290 RESID 139 (E): HA 4.307 4.307 4.096 0.211 RESID 139 (E): CA 56.875 56.875 57.858 -0.983 RESID 139 (E): CB 30.156 30.156 30.027 0.129 RESID 139 (E): H 8.489 8.489 8.759 -0.270 RESID 140 (G): N 109.792 109.792 106.855 2.937 RESID 140 (G): CA 45.625 45.625 45.735 -0.110 RESID 140 (G): H 8.418 8.418 8.549 -0.131 N HA C CA CB H RESID 5 (Y): -2.397 0.069 ----- 0.647 -0.157 -0.225 RESID 6 (T): -1.564 0.002 ----- 1.692 -0.005 -0.231 RESID 7 (S): -0.697 -0.309 ----- 0.202 -0.210 0.101 RESID 8 (I): -0.739 0.472 ----- -0.572 1.493 -0.136 RESID 9 (H): -0.013 0.116 ----- ----- 1.057 0.052 RESID 10 (I): 3.778 0.056 ----- ----- 0.384 -0.261 RESID 11 (E): 1.253 0.131 ----- -0.653 0.668 -0.104 RESID 12 (E): 3.058 0.075 ----- -1.230 0.935 -0.063 RESID 13 (Y): -0.683 0.038 ----- ----- 1.438 0.510 RESID 14 (E): -2.303 0.911 ----- -0.743 2.123 0.075 RESID 15 (S): -4.646 -0.150 ----- -0.523 0.987 0.145 RESID 16 (E): 0.641 0.299 ----- -0.021 -0.413 0.217 RESID 17 (A): -1.587 0.494 ----- -0.958 0.254 0.733 RESID 18 (R): 0.125 0.097 ----- 0.015 2.990 1.436 RESID 19 (D): -4.319 0.205 ----- 0.814 0.366 -0.330 RESID 20 (T): -2.854 0.637 ----- -0.739 2.832 -0.755 RESID 21 (K): ----- -0.226 ----- 1.157 0.940 ----- RESID 22 (L): -3.382 0.068 ----- -0.380 1.127 0.467 RESID 23 (G): -1.064 ----- ----- -0.888 ----- 0.018 RESID 24 (P): ----- 0.343 ----- 1.171 -1.340 ----- RESID 25 (E): -0.161 0.225 ----- -0.011 1.481 -0.323 RESID 26 (E): 0.209 0.168 ----- -0.639 2.325 0.631 RESID 27 (I): 5.487 0.817 ----- -1.523 -1.355 -0.147 RESID 28 (T): 2.475 -0.086 ----- -0.869 -3.064 -0.208 RESID 29 (R): -0.175 -0.441 ----- 0.488 0.943 -0.405 RESID 30 (D): 0.584 -0.075 ----- -0.446 -3.617 0.181 RESID 31 (I): 0.480 -0.451 ----- 0.912 4.100 -0.635 RESID 32 (P): ----- -0.252 ----- 0.532 -0.235 ----- RESID 33 (N): -1.227 -0.080 ----- 1.253 0.935 0.235 RESID 34 (V): -2.822 -0.001 ----- 0.523 0.625 -0.275 RESID 35 (G): 2.064 ----- ----- 0.154 ----- 0.291 RESID 36 (E): -1.713 -0.287 ----- 0.810 -0.129 -0.258 RESID 37 (D): 0.807 -0.121 ----- 0.692 -0.230 0.386 RESID 38 (A): -0.537 -0.168 ----- -0.669 0.026 -0.607 RESID 39 (L): 5.589 -0.419 ----- 0.888 1.697 0.408 RESID 40 (R): -0.445 -0.081 ----- 1.513 -0.041 -0.466 RESID 41 (N): -0.552 0.270 ----- 0.019 0.502 0.758 RESID 42 (L): -2.206 0.254 ----- -2.472 0.220 -0.181 RESID 43 (D): -1.528 -0.277 ----- -0.623 -3.526 0.871 RESID 44 (D): -4.931 -0.289 ----- 0.667 -0.525 -0.484 RESID 45 (R): 1.233 0.087 ----- -1.323 0.247 0.316 RESID 46 (G): -5.252 ----- ----- 0.451 ----- -0.140 RESID 47 (V): 2.106 0.033 ----- 3.460 -0.902 0.690 RESID 48 (I): 2.252 0.226 ----- -1.185 2.732 -0.151 RESID 49 (R): -3.294 0.104 ----- 0.711 0.103 -0.566 RESID 50 (I): -0.039 -0.181 ----- 1.570 ----- 0.060 RESID 51 (G): 2.581 ----- ----- -0.085 ----- -0.155 RESID 52 (A): -0.899 -0.347 ----- 1.915 -1.477 -0.015 RESID 53 (E): -1.571 0.716 ----- ----- 0.210 -0.184 RESID 54 (V): -7.597 0.830 ----- -3.051 2.442 0.715 RESID 55 (K): -0.425 0.099 ----- -1.416 0.995 1.264 RESID 56 (D): -2.202 -0.579 ----- 0.909 -0.402 -0.187 RESID 57 (G): 0.395 ----- ----- 0.478 ----- -0.134 RESID 58 (D): -0.371 -0.416 ----- 1.952 -0.226 0.511 RESID 59 (L): -3.409 -0.304 ----- 2.731 1.919 0.017 RESID 60 (L): 3.940 0.580 ----- ----- 4.953 0.835 RESID 61 (V): -0.730 0.384 ----- -0.038 0.796 -0.018 RESID 62 (G): 2.268 ----- ----- 0.916 ----- 1.267 RESID 63 (K): 1.074 0.541 ----- 1.253 -0.145 0.915 RESID 64 (V): -7.513 0.656 ----- -3.343 0.955 0.532 RESID 65 (T): 2.413 -0.307 ----- 0.805 3.180 0.658 RESID 66 (P): ----- 0.164 ----- 1.094 0.516 ----- RESID 67 (K): 1.052 -0.135 ----- 1.268 -0.559 0.579 RESID 68 (G): 2.168 ----- ----- 0.817 ----- 0.415 RESID 69 (V): -2.818 0.252 ----- -1.262 0.440 -0.200 RESID 70 (T): -0.132 0.136 ----- -1.784 0.883 0.241 RESID 71 (E): 0.494 -0.147 ----- 0.377 1.728 0.297 RESID 72 (L): 2.455 -0.017 ----- 0.563 -0.315 0.448 RESID 73 (T): 1.269 -0.186 ----- 0.393 0.543 0.904 RESID 74 (A): -1.106 -0.082 ----- 0.593 -0.460 0.122 RESID 75 (E): -0.900 0.086 ----- 0.057 0.301 0.372 RESID 76 (E): 2.313 -0.103 ----- -0.703 1.693 0.053 RESID 77 (R): 1.500 -0.089 ----- -0.209 -0.103 0.927 RESID 78 (L): 1.939 -0.180 ----- -0.594 0.257 0.094 RESID 79 (L): -0.545 0.051 ----- -0.432 1.785 -0.674 RESID 80 (H): -1.932 0.257 ----- -2.219 0.029 0.350 RESID 81 (A): 1.554 0.241 ----- -0.236 0.944 -0.189 RESID 82 (I): -0.295 0.111 ----- -0.174 1.310 0.613 RESID 83 (F): 2.201 0.290 ----- -1.224 -0.027 0.129 RESID 84 (G): 3.399 ----- ----- 0.328 ----- 0.074 RESID 85 (E): 2.171 -0.287 ----- 1.297 -1.847 0.544 RESID 86 (K): -4.951 0.084 ----- -1.256 0.311 -0.431 RESID 87 (A): -1.546 -0.265 ----- 1.306 -1.061 -0.108 RESID 88 (R): -2.344 0.072 ----- 0.079 0.122 -0.123 RESID 89 (E): 1.855 -0.062 ----- 0.122 -2.802 0.132 RESID 90 (V): -1.673 0.379 ----- -0.734 1.495 -0.080 RESID 91 (R): -3.016 0.173 ----- ----- 0.997 0.764 RESID 92 (D): -4.357 0.233 ----- ----- 0.950 0.010 RESID 93 (T): 12.456 0.201 ----- -0.438 -2.625 1.445 RESID 94 (S): -0.650 -0.031 ----- 2.296 -0.012 0.816 RESID 95 (L): 6.736 0.183 ----- ----- 0.698 0.633 RESID 96 (R): 7.008 0.608 ----- -1.218 3.627 0.219 RESID 97 (V): -5.213 -1.003 ----- 1.932 -1.471 0.292 RESID 98 (P): ----- 0.044 ----- 0.152 0.544 ----- RESID 99 (H): 2.447 -0.136 ----- 1.693 0.972 0.108 RESID 100 (G): 0.853 ----- ----- 0.262 ----- 0.521 RESID 101 (G): -0.764 ----- ----- -0.019 ----- 0.484 RESID 102 (G): -2.408 ----- ----- 0.155 ----- -0.038 RESID 103 (G): 0.551 ----- ----- 2.669 ----- 0.508 RESID 104 (I): 3.520 0.642 ----- -1.867 -1.702 0.617 RESID 105 (I): -0.372 -0.028 ----- -0.660 -0.627 0.614 RESID 106 (H): 7.076 -0.199 ----- 0.689 1.859 1.237 RESID 107 (D): -6.445 -0.090 ----- ----- -1.334 0.207 RESID 108 (V): 1.245 0.442 ----- 0.305 1.717 -0.029 RESID 109 (K): -1.634 0.041 ----- ----- 2.325 0.559 RESID 110 (V): -0.413 0.346 ----- ----- -0.636 0.163 RESID 111 (F): -1.305 0.180 ----- 0.365 0.839 0.272 RESID 112 (N): 2.354 0.198 ----- 0.219 -0.127 1.551 RESID 113 (R): 5.244 0.182 ----- 0.460 0.974 0.274 RESID 114 (E): -0.628 0.045 ----- -0.390 0.440 0.822 RESID 115 (D): -0.546 0.267 ----- -0.232 0.670 -0.557 RESID 116 (G): -0.607 ----- ----- 0.313 ----- 0.207 RESID 117 (D): -2.554 -0.042 ----- 1.544 0.075 -0.705 RESID 118 (E): -1.771 -0.027 ----- -0.014 -1.008 0.135 RESID 119 (L): 3.194 -0.026 ----- ----- 0.531 -0.165 RESID 120 (P): ----- ----- ----- ----- 1.119 ----- RESID 121 (P): ----- -0.060 ----- 0.172 0.521 ----- RESID 122 (G): 1.068 ----- ----- 0.725 ----- 0.122 RESID 123 (V): -0.035 -0.515 ----- 1.075 -1.129 0.421 RESID 124 (N): 3.985 -0.038 ----- 1.387 -1.431 0.433 RESID 125 (Q): 2.595 0.586 ----- 1.067 0.410 0.157 RESID 126 (L): 3.199 0.414 ----- 0.287 1.486 0.625 RESID 127 (V): 1.974 0.584 ----- -0.566 -0.712 0.403 RESID 128 (R): 1.524 0.016 ----- 0.323 -0.139 0.874 RESID 129 (V): 0.837 0.165 ----- -0.954 1.327 0.935 RESID 130 (Y): 0.042 0.280 ----- -0.216 -1.477 -0.061 RESID 131 (I): 1.975 0.112 ----- ----- -2.384 1.320 RESID 132 (V): 3.967 -0.428 ----- 1.359 0.555 1.526 RESID 133 (Q): 0.666 0.279 ----- -1.973 1.812 0.982 RESID 134 (K): -1.667 0.270 ----- 0.799 -0.206 0.412 RESID 135 (R): 1.779 0.306 ----- -0.858 2.212 0.242 RESID 136 (K): 2.807 -0.045 ----- 1.225 -1.472 0.474 RESID 137 (I): 4.806 0.065 ----- -0.731 0.177 0.058 RESID 138 (S): 1.796 0.250 ----- -0.854 0.123 0.072 RESID 139 (E): -4.290 0.211 ----- -0.983 0.129 -0.270 RESID 140 (G): 2.937 ----- ----- -0.110 ----- -0.131 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 130 Average Difference: -0.167 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 150 Average Difference: -0.069 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 123 Average Difference: -0.118 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 121 Average Difference: -0.368 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 130 Average Difference: -0.245 +/- 0.493 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 121.688 -2.563 RESID 4 (V): HA 4.070 4.070 4.288 -0.218 RESID 4 (V): CA 62.500 62.500 61.325 1.175 RESID 4 (V): CB 32.969 32.969 33.115 -0.146 RESID 4 (V): H 7.998 7.998 8.207 -0.209 RESID 5 (Y): N 122.640 122.640 123.548 -0.908 RESID 5 (Y): HA 4.674 4.674 4.877 -0.203 RESID 5 (Y): CA 58.281 58.281 56.142 2.139 RESID 5 (Y): CB 38.594 38.594 39.528 -0.934 RESID 5 (Y): H 8.305 8.305 7.814 0.491 RESID 6 (T): N 114.861 114.861 114.619 0.242 RESID 6 (T): HA 4.548 4.548 4.505 0.043 RESID 6 (T): CA 61.796 61.796 60.207 1.589 RESID 6 (T): CB 70.234 70.234 70.528 -0.295 RESID 6 (T): H 8.003 8.003 8.240 -0.237 RESID 7 (S): N 118.140 118.140 114.891 3.249 RESID 7 (S): HA 4.600 4.600 4.570 0.030 RESID 7 (S): CA 57.578 57.578 57.990 -0.412 RESID 7 (S): CB 64.609 64.609 63.680 0.929 RESID 7 (S): H 8.487 8.487 8.057 0.430 RESID 8 (I): N 121.375 121.375 120.844 0.531 RESID 8 (I): HA 4.627 4.627 4.538 0.089 RESID 8 (I): CA 60.390 60.390 61.089 -0.699 RESID 8 (I): CB 40.000 40.000 38.633 1.367 RESID 8 (I): H 8.139 8.139 8.394 -0.255 RESID 9 (H): N 125.734 125.734 126.995 -1.261 RESID 9 (H): HA 4.768 4.768 4.861 -0.093 RESID 9 (H): CB 32.617 32.617 33.457 -0.840 RESID 9 (H): H 8.743 8.743 8.694 0.049 RESID 10 (I): N 125.875 125.875 122.440 3.435 RESID 10 (I): HA 4.806 4.806 4.587 0.219 RESID 10 (I): CB 39.297 39.297 38.304 0.993 RESID 10 (I): H 8.035 8.035 8.512 -0.477 RESID 11 (E): N 129.438 129.438 127.658 1.780 RESID 11 (E): HA 4.472 4.472 4.514 -0.042 RESID 11 (E): CA 54.062 54.062 55.396 -1.334 RESID 11 (E): CB 32.617 32.617 31.591 1.026 RESID 11 (E): H 8.934 8.934 8.909 0.025 RESID 12 (E): N 123.983 123.983 119.537 4.446 RESID 12 (E): HA 4.752 4.752 4.855 -0.103 RESID 12 (E): CA 54.062 54.062 55.008 -0.946 RESID 12 (E): CB 32.617 32.617 30.936 1.681 RESID 12 (E): H 8.192 8.192 8.364 -0.172 RESID 13 (Y): N 122.826 122.826 124.138 -1.312 RESID 13 (Y): HA 4.741 4.741 4.731 0.010 RESID 13 (Y): CB 42.812 42.812 41.513 1.299 RESID 13 (Y): H 8.926 8.926 8.226 0.700 RESID 14 (E): N 119.329 119.329 123.063 -3.734 RESID 14 (E): HA 5.647 5.647 4.545 1.102 RESID 14 (E): CA 54.765 54.765 55.544 -0.779 RESID 14 (E): CB 34.375 34.375 32.527 1.848 RESID 14 (E): H 8.716 8.716 8.577 0.139 RESID 15 (S): N 116.172 116.172 118.028 -1.856 RESID 15 (S): HA 4.616 4.616 4.699 -0.083 RESID 15 (S): CA 57.578 57.578 58.466 -0.888 RESID 15 (S): CB 66.015 66.015 64.716 1.299 RESID 15 (S): H 8.922 8.922 8.386 0.536 RESID 16 (E): N 125.172 125.172 125.656 -0.484 RESID 16 (E): HA 5.082 5.082 4.842 0.240 RESID 16 (E): CA 54.062 54.062 53.745 0.317 RESID 16 (E): CB 32.969 32.969 33.561 -0.592 RESID 16 (E): H 8.587 8.587 8.269 0.318 RESID 17 (A): N 124.890 124.890 126.579 -1.689 RESID 17 (A): HA 4.969 4.969 4.447 0.522 RESID 17 (A): CA 50.547 50.547 51.572 -1.024 RESID 17 (A): CB 19.610 19.610 19.276 0.334 RESID 17 (A): H 9.000 9.000 8.269 0.731 RESID 18 (R): N 125.376 125.376 125.745 -0.369 RESID 18 (R): HA 5.175 5.175 5.046 0.129 RESID 18 (R): CA 54.765 54.765 54.734 0.031 RESID 18 (R): CB 34.375 34.375 31.089 3.286 RESID 18 (R): H 9.624 9.624 7.971 1.653 RESID 19 (D): N 119.828 119.828 123.973 -4.145 RESID 19 (D): HA 4.685 4.685 4.434 0.251 RESID 19 (D): CA 55.117 55.117 54.508 0.609 RESID 19 (D): CB 41.406 41.406 41.105 0.301 RESID 19 (D): H 8.420 8.420 8.325 0.095 RESID 20 (T): N 112.948 112.948 114.772 -1.824 RESID 20 (T): HA 4.979 4.979 4.364 0.615 RESID 20 (T): CA 60.390 60.390 61.213 -0.823 RESID 20 (T): CB 73.046 73.046 70.175 2.871 RESID 20 (T): H 7.602 7.602 8.130 -0.528 RESID 21 (K): HA 4.146 4.146 4.298 -0.152 RESID 21 (K): CA 58.984 58.984 57.933 1.051 RESID 21 (K): CB 32.266 32.266 31.456 0.810 RESID 22 (L): N 117.346 117.346 120.628 -3.282 RESID 22 (L): HA 4.532 4.532 4.472 0.060 RESID 22 (L): CA 54.062 54.062 54.507 -0.445 RESID 22 (L): CB 42.812 42.812 41.885 0.927 RESID 22 (L): H 7.848 7.848 7.385 0.463 RESID 23 (G): N 108.437 108.437 109.442 -1.005 RESID 23 (G): CA 43.516 43.516 44.368 -0.852 RESID 23 (G): H 7.407 7.407 7.378 0.029 RESID 24 (P): HA 4.894 4.894 4.558 0.336 RESID 24 (P): CA 63.906 63.906 62.743 1.163 RESID 24 (P): CB 31.563 31.563 32.893 -1.330 RESID 25 (E): N 118.281 118.281 117.721 0.560 RESID 25 (E): HA 4.621 4.621 4.316 0.305 RESID 25 (E): CA 56.523 56.523 56.759 -0.236 RESID 25 (E): CB 32.266 32.266 30.763 1.503 RESID 25 (E): H 8.341 8.341 8.766 -0.425 RESID 26 (E): N 119.406 119.406 118.724 0.682 RESID 26 (E): HA 4.710 4.710 4.416 0.294 RESID 26 (E): CA 54.765 54.765 55.426 -0.661 RESID 26 (E): CB 33.672 33.672 31.113 2.559 RESID 26 (E): H 8.336 8.336 7.636 0.700 RESID 27 (I): N 127.472 127.472 121.782 5.690 RESID 27 (I): HA 5.009 5.009 4.181 0.828 RESID 27 (I): CA 60.390 60.390 61.928 -1.538 RESID 27 (I): CB 37.187 37.187 38.757 -1.570 RESID 27 (I): H 8.405 8.405 8.539 -0.134 RESID 28 (T): N 124.387 124.387 119.136 5.251 RESID 28 (T): HA 4.492 4.492 4.598 -0.106 RESID 28 (T): CA 59.687 59.687 60.493 -0.806 RESID 28 (T): CB 68.125 68.125 70.622 -2.497 RESID 28 (T): H 8.191 8.191 8.385 -0.194 RESID 29 (R): N 120.568 120.568 121.072 -0.504 RESID 29 (R): HA 4.202 4.202 4.710 -0.508 RESID 29 (R): CA 55.468 55.468 54.724 0.744 RESID 29 (R): CB 32.266 32.266 31.687 0.579 RESID 29 (R): H 7.995 7.995 8.383 -0.388 RESID 30 (D): N 123.906 123.906 123.764 0.142 RESID 30 (D): HA 4.619 4.619 4.747 -0.128 RESID 30 (D): CA 53.359 53.359 54.057 -0.698 RESID 30 (D): CB 38.594 38.594 41.986 -3.392 RESID 30 (D): H 8.784 8.784 8.573 0.211 RESID 31 (I): N 123.422 123.422 123.396 0.026 RESID 31 (I): HA 4.063 4.063 4.425 -0.362 RESID 31 (I): CA 57.578 57.578 57.456 0.122 RESID 31 (I): CB 40.703 40.703 38.954 1.749 RESID 31 (I): H 7.404 7.404 7.889 -0.485 RESID 32 (P): HA 4.273 4.273 4.537 -0.264 RESID 32 (P): CA 63.554 63.554 62.977 0.577 RESID 32 (P): CB 32.266 32.266 32.474 -0.208 RESID 33 (N): N 114.027 114.027 114.348 -0.321 RESID 33 (N): HA 4.269 4.269 4.348 -0.079 RESID 33 (N): CA 55.117 55.117 53.881 1.236 RESID 33 (N): CB 37.891 37.891 36.956 0.935 RESID 33 (N): H 8.880 8.880 8.627 0.253 RESID 34 (V): N 117.111 117.111 120.356 -3.245 RESID 34 (V): HA 4.249 4.249 4.225 0.024 RESID 34 (V): CA 62.148 62.148 61.786 0.362 RESID 34 (V): CB 33.672 33.672 33.068 0.604 RESID 34 (V): H 7.328 7.328 7.521 -0.193 RESID 35 (G): N 113.600 113.600 111.763 1.837 RESID 35 (G): CA 44.219 44.219 44.337 -0.117 RESID 35 (G): H 8.653 8.653 8.293 0.360 RESID 36 (E): N 118.562 118.562 122.813 -4.251 RESID 36 (E): HA 3.888 3.888 3.961 -0.073 RESID 36 (E): CA 59.687 59.687 58.946 0.741 RESID 36 (E): CB 29.453 29.453 29.354 0.099 RESID 36 (E): H 8.457 8.457 8.833 -0.376 RESID 37 (D): N 118.140 118.140 119.949 -1.809 RESID 37 (D): HA 4.335 4.335 4.499 -0.164 RESID 37 (D): CA 56.875 56.875 56.253 0.622 RESID 37 (D): CB 40.000 40.000 40.127 -0.127 RESID 37 (D): H 8.728 8.728 8.660 0.068 RESID 38 (A): N 120.752 120.752 120.601 0.151 RESID 38 (A): HA 4.288 4.288 4.205 0.083 RESID 38 (A): CA 53.359 53.359 54.216 -0.857 RESID 38 (A): CB 18.555 18.555 19.040 -0.485 RESID 38 (A): H 7.642 7.642 7.680 -0.038 RESID 39 (L): N 117.015 117.015 111.894 5.121 RESID 39 (L): HA 4.295 4.295 4.706 -0.411 RESID 39 (L): CA 54.765 54.765 53.938 0.827 RESID 39 (L): CB 43.164 43.164 41.654 1.510 RESID 39 (L): H 7.446 7.446 7.121 0.325 RESID 40 (R): N 118.017 118.017 119.097 -1.080 RESID 40 (R): HA 4.064 4.064 4.135 -0.071 RESID 40 (R): CA 59.687 59.687 58.272 1.415 RESID 40 (R): CB 30.508 30.508 30.351 0.157 RESID 40 (R): H 7.079 7.079 7.449 -0.370 RESID 41 (N): N 115.439 115.439 116.359 -0.920 RESID 41 (N): HA 4.996 4.996 4.719 0.277 RESID 41 (N): CA 53.359 53.359 52.839 0.520 RESID 41 (N): CB 39.297 39.297 39.259 0.038 RESID 41 (N): H 9.057 9.057 8.408 0.649 RESID 42 (L): N 118.703 118.703 121.571 -2.868 RESID 42 (L): HA 4.403 4.403 4.158 0.245 RESID 42 (L): CA 54.062 54.062 56.412 -2.350 RESID 42 (L): CB 42.812 42.812 42.736 0.076 RESID 42 (L): H 7.719 7.719 7.821 -0.102 RESID 43 (D): N 122.791 122.791 125.287 -2.496 RESID 43 (D): HA 4.481 4.481 4.726 -0.245 RESID 43 (D): CA 52.656 52.656 51.926 0.730 RESID 43 (D): CB 39.648 39.648 41.513 -1.865 RESID 43 (D): H 8.933 8.933 8.195 0.738 RESID 44 (D): N 114.917 114.917 118.787 -3.870 RESID 44 (D): HA 4.278 4.278 4.410 -0.132 RESID 44 (D): CA 56.875 56.875 56.118 0.757 RESID 44 (D): CB 40.000 40.000 40.254 -0.254 RESID 44 (D): H 8.281 8.281 8.761 -0.480 RESID 45 (R): N 118.140 118.140 116.615 1.525 RESID 45 (R): HA 4.366 4.366 4.296 0.070 RESID 45 (R): CA 55.117 55.117 56.392 -1.276 RESID 45 (R): CB 30.859 30.859 30.562 0.297 RESID 45 (R): H 8.500 8.500 8.317 0.183 RESID 46 (G): N 101.828 101.828 106.986 -5.158 RESID 46 (G): CA 45.273 45.273 45.264 0.009 RESID 46 (G): H 7.680 7.680 8.026 -0.346 RESID 47 (V): N 119.955 119.955 119.053 0.902 RESID 47 (V): HA 4.406 4.406 4.421 -0.015 RESID 47 (V): CA 61.796 61.796 59.626 2.170 RESID 47 (V): CB 33.672 33.672 34.550 -0.878 RESID 47 (V): H 8.007 8.007 7.864 0.143 RESID 48 (I): N 128.406 128.406 127.071 1.335 RESID 48 (I): HA 4.202 4.202 3.998 0.203 RESID 48 (I): CA 59.687 59.687 61.079 -1.392 RESID 48 (I): CB 38.945 38.945 36.566 2.378 RESID 48 (I): H 8.145 8.145 8.234 -0.089 RESID 49 (R): N 123.765 123.765 126.486 -2.721 RESID 49 (R): HA 4.328 4.328 4.186 0.142 RESID 49 (R): CA 56.875 56.875 56.036 0.839 RESID 49 (R): CB 31.563 31.563 31.447 0.116 RESID 49 (R): H 7.447 7.447 8.274 -0.827 RESID 50 (I): N 121.094 121.094 120.641 0.453 RESID 50 (I): HA 3.414 3.414 3.746 -0.332 RESID 50 (I): CA 64.609 64.609 61.594 3.015 RESID 50 (I): H 8.284 8.284 8.172 0.112 RESID 51 (G): N 115.791 115.791 113.006 2.785 RESID 51 (G): CA 44.922 44.922 45.230 -0.308 RESID 51 (G): H 8.679 8.679 8.891 -0.212 RESID 52 (A): N 122.065 122.065 122.767 -0.702 RESID 52 (A): HA 4.246 4.246 4.540 -0.294 RESID 52 (A): CA 52.656 52.656 50.669 1.987 RESID 52 (A): CB 18.906 18.906 20.378 -1.472 RESID 52 (A): H 7.496 7.496 7.446 0.050 RESID 53 (E): N 121.468 121.468 124.085 -2.617 RESID 53 (E): HA 4.892 4.892 4.258 0.634 RESID 53 (E): CB 30.508 30.508 30.504 0.004 RESID 53 (E): H 8.427 8.427 8.581 -0.154 RESID 54 (V): N 117.437 117.437 125.007 -7.570 RESID 54 (V): HA 4.979 4.979 4.144 0.835 RESID 54 (V): CA 58.632 58.632 61.050 -2.418 RESID 54 (V): CB 35.781 35.781 32.881 2.900 RESID 54 (V): H 9.002 9.002 8.032 0.970 RESID 55 (K): N 123.906 123.906 123.028 0.878 RESID 55 (K): HA 4.698 4.698 4.532 0.166 RESID 55 (K): CA 53.359 53.359 54.696 -1.337 RESID 55 (K): CB 35.781 35.781 34.642 1.139 RESID 55 (K): H 9.244 9.244 7.868 1.376 RESID 56 (D): N 118.562 118.562 121.372 -2.810 RESID 56 (D): HA 3.764 3.764 4.395 -0.631 RESID 56 (D): CA 56.172 56.172 56.633 -0.461 RESID 56 (D): CB 40.000 40.000 40.650 -0.650 RESID 56 (D): H 8.176 8.176 8.649 -0.473 RESID 57 (G): N 112.515 112.515 113.374 -0.859 RESID 57 (G): CA 45.625 45.625 45.333 0.292 RESID 57 (G): H 8.841 8.841 8.654 0.187 RESID 58 (D): N 121.375 121.375 121.412 -0.037 RESID 58 (D): HA 4.532 4.532 4.870 -0.338 RESID 58 (D): CA 54.765 54.765 52.527 2.238 RESID 58 (D): CB 41.055 41.055 40.731 0.324 RESID 58 (D): H 8.209 8.209 7.789 0.420 RESID 59 (L): N 119.828 119.828 122.924 -3.096 RESID 59 (L): HA 3.976 3.976 4.238 -0.262 RESID 59 (L): CA 56.875 56.875 55.310 1.565 RESID 59 (L): CB 44.219 44.219 42.481 1.738 RESID 59 (L): H 8.570 8.570 8.267 0.303 RESID 60 (L): N 116.594 116.594 113.620 2.974 RESID 60 (L): HA 4.518 4.518 3.969 0.549 RESID 60 (L): CB 44.922 44.922 40.321 4.601 RESID 60 (L): H 8.816 8.816 7.473 1.343 RESID 61 (V): N 115.656 115.656 116.568 -0.912 RESID 61 (V): HA 4.618 4.618 4.258 0.360 RESID 61 (V): CA 61.093 61.093 60.943 0.150 RESID 61 (V): CB 36.484 36.484 35.907 0.577 RESID 61 (V): H 7.322 7.322 7.405 -0.083 RESID 62 (G): N 117.191 117.191 114.522 2.669 RESID 62 (G): CA 45.625 45.625 44.608 1.017 RESID 62 (G): H 9.563 9.563 8.421 1.142 RESID 63 (K): N 127.584 127.584 127.329 0.255 RESID 63 (K): HA 5.328 5.328 4.809 0.519 RESID 63 (K): CA 56.172 56.172 54.976 1.196 RESID 63 (K): CB 35.078 35.078 35.264 -0.186 RESID 63 (K): H 8.712 8.712 8.305 0.407 RESID 64 (V): N 114.383 114.383 123.191 -8.808 RESID 64 (V): HA 5.523 5.523 4.990 0.533 RESID 64 (V): CA 57.578 57.578 59.702 -2.124 RESID 64 (V): CB 35.781 35.781 34.264 1.517 RESID 64 (V): H 8.481 8.481 8.050 0.431 RESID 65 (T): N 118.431 118.431 116.617 1.814 RESID 65 (T): HA 4.602 4.602 4.891 -0.289 RESID 65 (T): CA 59.687 59.687 58.865 0.821 RESID 65 (T): CB 72.343 72.343 69.137 3.206 RESID 65 (T): H 8.637 8.637 8.527 0.110 RESID 66 (P): HA 4.557 4.557 4.448 0.109 RESID 66 (P): CA 63.906 63.906 62.856 1.050 RESID 66 (P): CB 32.969 32.969 32.632 0.337 RESID 67 (K): N 122.359 122.359 120.375 1.984 RESID 67 (K): HA 4.391 4.391 4.532 -0.141 RESID 67 (K): CA 56.172 56.172 54.818 1.354 RESID 67 (K): CB 35.078 35.078 35.807 -0.729 RESID 67 (K): H 8.371 8.371 7.847 0.524 RESID 68 (G): N 109.563 109.563 107.001 2.562 RESID 68 (G): CA 44.922 44.922 44.004 0.918 RESID 68 (G): H 8.583 8.583 8.187 0.396 RESID 69 (V): N 118.378 118.378 117.904 0.474 RESID 69 (V): HA 4.032 4.032 3.850 0.182 RESID 69 (V): CA 63.203 63.203 64.443 -1.240 RESID 69 (V): CB 32.266 32.266 31.535 0.731 RESID 69 (V): H 8.235 8.235 8.409 -0.174 RESID 70 (T): N 114.484 114.484 114.106 0.378 RESID 70 (T): HA 4.281 4.281 4.143 0.138 RESID 70 (T): CA 62.500 62.500 64.751 -2.251 RESID 70 (T): CB 69.531 69.531 68.579 0.952 RESID 70 (T): H 8.085 8.085 7.806 0.279 RESID 71 (E): N 121.656 121.656 119.579 2.077 RESID 71 (E): HA 4.325 4.325 4.238 0.087 RESID 71 (E): CA 56.172 56.172 57.488 -1.316 RESID 71 (E): CB 30.859 30.859 29.626 1.233 RESID 71 (E): H 8.175 8.175 7.743 0.432 RESID 72 (L): N 122.219 122.219 118.849 3.370 RESID 72 (L): HA 4.534 4.534 4.144 0.390 RESID 72 (L): CA 54.765 54.765 55.934 -1.169 RESID 72 (L): CB 42.812 42.812 42.455 0.357 RESID 72 (L): H 7.770 7.770 7.238 0.532 RESID 73 (T): N 114.407 114.407 112.674 1.733 RESID 73 (T): HA 4.405 4.405 4.471 -0.066 RESID 73 (T): CA 61.093 61.093 59.790 1.303 RESID 73 (T): CB 70.937 70.937 71.705 -0.768 RESID 73 (T): H 8.869 8.869 7.787 1.082 RESID 74 (A): N 123.782 123.782 124.003 -0.221 RESID 74 (A): HA 4.026 4.026 4.095 -0.069 RESID 74 (A): CA 55.468 55.468 54.976 0.492 RESID 74 (A): CB 18.203 18.203 18.461 -0.258 RESID 74 (A): H 8.831 8.831 8.793 0.038 RESID 75 (E): N 117.578 117.578 117.518 0.060 RESID 75 (E): HA 4.043 4.043 3.984 0.059 RESID 75 (E): CA 59.687 59.687 59.114 0.573 RESID 75 (E): CB 29.453 29.453 29.374 0.079 RESID 75 (E): H 8.637 8.637 8.313 0.324 RESID 76 (E): N 120.042 120.042 120.019 0.023 RESID 76 (E): HA 4.010 4.010 4.202 -0.192 RESID 76 (E): CA 58.281 58.281 58.395 -0.114 RESID 76 (E): CB 30.859 30.859 29.253 1.606 RESID 76 (E): H 7.847 7.847 7.886 -0.039 RESID 77 (R): N 119.687 119.687 119.209 0.478 RESID 77 (R): HA 3.975 3.975 4.062 -0.087 RESID 77 (R): CA 58.984 58.984 59.183 -0.199 RESID 77 (R): CB 30.156 30.156 30.277 -0.121 RESID 77 (R): H 8.452 8.452 8.010 0.442 RESID 78 (L): N 120.250 120.250 117.407 2.843 RESID 78 (L): HA 4.210 4.210 4.321 -0.111 RESID 78 (L): CA 56.875 56.875 57.483 -0.608 RESID 78 (L): CB 42.109 42.109 41.371 0.738 RESID 78 (L): H 7.685 7.685 7.991 -0.306 RESID 79 (L): N 119.265 119.265 119.661 -0.396 RESID 79 (L): HA 4.208 4.208 4.042 0.166 RESID 79 (L): CA 56.875 56.875 57.735 -0.860 RESID 79 (L): CB 42.109 42.109 41.529 0.580 RESID 79 (L): H 7.679 7.679 7.700 -0.021 RESID 80 (H): N 118.348 118.348 119.350 -1.002 RESID 80 (H): HA 4.422 4.422 4.240 0.182 RESID 80 (H): CA 57.578 57.578 59.725 -2.147 RESID 80 (H): CB 30.156 30.156 29.939 0.217 RESID 80 (H): H 8.127 8.127 7.665 0.462 RESID 81 (A): N 122.359 122.359 121.385 0.974 RESID 81 (A): HA 4.204 4.204 3.995 0.209 RESID 81 (A): CA 54.062 54.062 54.425 -0.362 RESID 81 (A): CB 18.906 18.906 18.127 0.779 RESID 81 (A): H 7.908 7.908 7.781 0.127 RESID 82 (I): N 117.705 117.705 118.136 -0.431 RESID 82 (I): HA 3.972 3.972 3.830 0.142 RESID 82 (I): CA 62.500 62.500 62.786 -0.286 RESID 82 (I): CB 38.594 38.594 37.188 1.407 RESID 82 (I): H 7.780 7.780 7.142 0.638 RESID 83 (F): N 120.528 120.528 118.250 2.278 RESID 83 (F): HA 4.633 4.633 4.323 0.310 RESID 83 (F): CA 58.281 58.281 59.441 -1.160 RESID 83 (F): CB 40.000 40.000 39.980 0.020 RESID 83 (F): H 8.227 8.227 8.002 0.225 RESID 84 (G): N 110.328 110.328 107.387 2.941 RESID 84 (G): CA 45.625 45.625 45.454 0.171 RESID 84 (G): H 8.157 8.157 7.972 0.185 RESID 85 (E): N 120.975 120.975 119.258 1.717 RESID 85 (E): HA 4.234 4.234 4.519 -0.285 RESID 85 (E): CA 57.226 57.226 55.023 2.203 RESID 85 (E): CB 30.156 30.156 32.885 -2.729 RESID 85 (E): H 8.374 8.374 7.729 0.645 RESID 86 (K): N 121.202 121.202 124.230 -3.028 RESID 86 (K): HA 4.291 4.291 4.373 -0.082 RESID 86 (K): CA 56.172 56.172 56.891 -0.719 RESID 86 (K): CB 32.969 32.969 32.458 0.511 RESID 86 (K): H 8.230 8.230 8.565 -0.335 RESID 87 (A): N 124.596 124.596 128.113 -3.517 RESID 87 (A): HA 4.236 4.236 4.537 -0.301 RESID 87 (A): CA 52.656 52.656 51.600 1.056 RESID 87 (A): CB 19.610 19.610 20.300 -0.690 RESID 87 (A): H 8.179 8.179 8.358 -0.179 RESID 88 (R): N 120.688 120.688 123.558 -2.870 RESID 88 (R): HA 4.344 4.344 4.404 -0.060 RESID 88 (R): CA 56.172 56.172 55.649 0.523 RESID 88 (R): CB 30.859 30.859 31.047 -0.188 RESID 88 (R): H 8.274 8.274 8.422 -0.148 RESID 89 (E): N 124.469 124.469 121.472 2.997 RESID 89 (E): HA 4.575 4.575 4.549 0.026 RESID 89 (E): CA 55.468 55.468 55.749 -0.281 RESID 89 (E): CB 30.156 30.156 31.686 -1.530 RESID 89 (E): H 8.632 8.632 8.508 0.124 RESID 90 (V): N 114.440 114.440 117.091 -2.651 RESID 90 (V): HA 5.047 5.047 4.929 0.118 RESID 90 (V): CA 58.984 58.984 58.873 0.111 RESID 90 (V): CB 36.484 36.484 34.062 2.422 RESID 90 (V): H 8.246 8.246 8.213 0.033 RESID 91 (R): N 118.602 118.602 121.466 -2.864 RESID 91 (R): HA 4.771 4.771 4.701 0.070 RESID 91 (R): CB 33.672 33.672 33.183 0.489 RESID 91 (R): H 9.062 9.062 9.056 0.006 RESID 92 (D): N 121.656 121.656 124.740 -3.084 RESID 92 (D): HA 4.754 4.754 4.754 0.000 RESID 92 (D): CB 41.406 41.406 40.782 0.624 RESID 92 (D): H 8.770 8.770 8.817 -0.047 RESID 93 (T): N 124.654 124.654 114.041 10.613 RESID 93 (T): HA 4.586 4.586 4.421 0.165 RESID 93 (T): CA 60.390 60.390 61.320 -0.930 RESID 93 (T): CB 66.718 66.718 70.164 -3.446 RESID 93 (T): H 9.253 9.253 7.977 1.276 RESID 94 (S): N 117.437 117.437 118.346 -0.909 RESID 94 (S): HA 4.455 4.455 4.294 0.161 RESID 94 (S): CA 60.390 60.390 59.853 0.537 RESID 94 (S): CB 63.906 63.906 64.006 -0.100 RESID 94 (S): H 8.564 8.564 7.638 0.926 RESID 95 (L): N 125.594 125.594 118.763 6.831 RESID 95 (L): HA 4.684 4.684 4.520 0.164 RESID 95 (L): CB 43.516 43.516 42.935 0.581 RESID 95 (L): H 8.964 8.964 8.438 0.526 RESID 96 (R): N 128.669 128.669 121.592 7.077 RESID 96 (R): HA 5.061 5.061 4.541 0.520 RESID 96 (R): CA 54.062 54.062 55.093 -1.031 RESID 96 (R): CB 34.375 34.375 30.516 3.859 RESID 96 (R): H 8.709 8.709 8.556 0.153 RESID 97 (V): N 121.375 121.375 126.329 -4.954 RESID 97 (V): HA 3.386 3.386 4.621 -1.235 RESID 97 (V): CA 61.093 61.093 58.724 2.369 RESID 97 (V): CB 32.266 32.266 33.954 -1.688 RESID 97 (V): H 8.745 8.745 8.444 0.301 RESID 98 (P): HA 4.543 4.543 4.494 0.049 RESID 98 (P): CA 62.500 62.500 62.412 0.088 RESID 98 (P): CB 32.969 32.969 32.413 0.556 RESID 99 (H): N 118.140 118.140 117.249 0.891 RESID 99 (H): HA 4.272 4.272 4.450 -0.178 RESID 99 (H): CA 58.281 58.281 57.070 1.211 RESID 99 (H): CB 30.156 30.156 29.743 0.413 RESID 99 (H): H 8.368 8.368 8.264 0.104 RESID 100 (G): N 116.101 116.101 114.464 1.637 RESID 100 (G): CA 45.625 45.625 45.428 0.197 RESID 100 (G): H 9.411 9.411 8.963 0.448 RESID 101 (G): N 108.798 108.798 109.602 -0.804 RESID 101 (G): CA 45.625 45.625 45.662 -0.037 RESID 101 (G): H 8.399 8.399 7.861 0.538 RESID 102 (G): N 105.967 105.967 109.540 -3.573 RESID 102 (G): CA 45.625 45.625 45.540 0.085 RESID 102 (G): H 8.310 8.310 8.359 -0.049 RESID 103 (G): N 107.574 107.574 107.861 -0.287 RESID 103 (G): CA 46.328 46.328 43.738 2.590 RESID 103 (G): H 8.075 8.075 7.693 0.382 RESID 104 (I): N 122.219 122.219 118.489 3.730 RESID 104 (I): HA 5.075 5.075 4.410 0.665 RESID 104 (I): CA 58.281 58.281 60.284 -2.003 RESID 104 (I): CB 40.703 40.703 42.655 -1.952 RESID 104 (I): H 8.269 8.269 7.607 0.662 RESID 105 (I): N 124.237 124.237 125.013 -0.776 RESID 105 (I): HA 4.312 4.312 4.229 0.083 RESID 105 (I): CA 60.390 60.390 61.333 -0.943 RESID 105 (I): CB 34.375 34.375 35.156 -0.781 RESID 105 (I): H 8.965 8.965 8.446 0.519 RESID 106 (H): N 135.053 135.053 128.534 6.519 RESID 106 (H): HA 4.506 4.506 4.690 -0.184 RESID 106 (H): CA 57.578 57.578 56.479 1.099 RESID 106 (H): CB 33.672 33.672 31.999 1.673 RESID 106 (H): H 9.604 9.604 8.390 1.214 RESID 107 (D): N 112.528 112.528 119.064 -6.536 RESID 107 (D): HA 4.707 4.707 4.764 -0.057 RESID 107 (D): CB 42.812 42.812 45.322 -2.510 RESID 107 (D): H 7.930 7.930 7.792 0.138 RESID 108 (V): N 121.656 121.656 119.450 2.206 RESID 108 (V): HA 5.028 5.028 4.465 0.563 RESID 108 (V): CA 61.796 61.796 61.103 0.693 RESID 108 (V): CB 36.484 36.484 35.035 1.448 RESID 108 (V): H 8.325 8.325 8.386 -0.061 RESID 109 (K): N 126.798 126.798 127.871 -1.073 RESID 109 (K): HA 4.676 4.676 4.621 0.055 RESID 109 (K): CB 37.187 37.187 34.458 2.729 RESID 109 (K): H 9.417 9.417 8.452 0.965 RESID 110 (V): N 121.892 121.892 123.643 -1.751 RESID 110 (V): HA 4.676 4.676 4.320 0.356 RESID 110 (V): CB 33.672 33.672 33.569 0.103 RESID 110 (V): H 8.206 8.206 8.223 -0.017 RESID 111 (F): N 126.578 126.578 127.756 -1.178 RESID 111 (F): HA 4.995 4.995 4.839 0.156 RESID 111 (F): CA 56.172 56.172 55.919 0.253 RESID 111 (F): CB 42.109 42.109 41.094 1.015 RESID 111 (F): H 9.459 9.459 9.054 0.405 RESID 112 (N): N 121.797 121.797 118.995 2.802 RESID 112 (N): HA 5.425 5.425 5.048 0.377 RESID 112 (N): CA 52.656 52.656 52.693 -0.037 RESID 112 (N): CB 42.109 42.109 42.222 -0.113 RESID 112 (N): H 10.663 10.663 8.703 1.960 RESID 113 (R): N 130.516 130.516 125.181 5.335 RESID 113 (R): HA 4.435 4.435 4.389 0.046 RESID 113 (R): CA 59.687 59.687 59.195 0.492 RESID 113 (R): CB 30.859 30.859 30.396 0.463 RESID 113 (R): H 9.138 9.138 9.053 0.085 RESID 114 (E): N 119.008 119.008 118.183 0.825 RESID 114 (E): HA 4.142 4.142 4.140 0.002 RESID 114 (E): CA 58.281 58.281 58.747 -0.466 RESID 114 (E): CB 29.453 29.453 28.966 0.487 RESID 114 (E): H 8.924 8.924 8.086 0.838 RESID 115 (D): N 116.593 116.593 117.502 -0.909 RESID 115 (D): HA 4.869 4.869 4.586 0.283 RESID 115 (D): CA 54.062 54.062 54.424 -0.362 RESID 115 (D): CB 42.109 42.109 41.571 0.538 RESID 115 (D): H 7.356 7.356 7.921 -0.565 RESID 116 (G): N 106.689 106.689 107.691 -1.002 RESID 116 (G): CA 44.922 44.922 44.633 0.289 RESID 116 (G): H 7.918 7.918 7.608 0.310 RESID 117 (D): N 119.329 119.329 120.523 -1.194 RESID 117 (D): HA 4.632 4.632 4.644 -0.012 RESID 117 (D): CA 55.468 55.468 53.224 2.244 RESID 117 (D): CB 41.406 41.406 42.009 -0.603 RESID 117 (D): H 7.220 7.220 7.803 -0.583 RESID 118 (E): N 123.484 123.484 123.171 0.313 RESID 118 (E): HA 4.240 4.240 4.478 -0.238 RESID 118 (E): CA 56.875 56.875 56.241 0.634 RESID 118 (E): CB 29.453 29.453 30.610 -1.157 RESID 118 (E): H 8.626 8.626 8.557 0.069 RESID 119 (L): N 129.139 129.139 126.818 2.321 RESID 119 (L): HA 4.759 4.759 4.723 0.036 RESID 119 (L): CB 44.219 44.219 44.062 0.157 RESID 119 (L): H 8.106 8.106 8.301 -0.195 RESID 120 (P): CB 31.914 31.914 30.933 0.981 RESID 121 (P): HA 4.269 4.269 4.359 -0.090 RESID 121 (P): CA 63.906 63.906 63.697 0.209 RESID 121 (P): CB 31.563 31.563 31.509 0.054 RESID 122 (G): N 112.656 112.656 111.268 1.388 RESID 122 (G): CA 45.625 45.625 44.973 0.652 RESID 122 (G): H 8.827 8.827 8.685 0.142 RESID 123 (V): N 119.406 119.406 119.345 0.061 RESID 123 (V): HA 4.017 4.017 4.616 -0.599 RESID 123 (V): CA 62.851 62.851 61.529 1.322 RESID 123 (V): CB 32.266 32.266 33.081 -0.815 RESID 123 (V): H 7.845 7.845 7.419 0.426 RESID 124 (N): N 124.609 124.609 121.388 3.221 RESID 124 (N): HA 4.877 4.877 4.842 0.035 RESID 124 (N): CA 54.765 54.765 53.477 1.288 RESID 124 (N): CB 40.000 40.000 41.108 -1.108 RESID 124 (N): H 9.206 9.206 8.723 0.483 RESID 125 (Q): N 117.959 117.959 114.972 2.987 RESID 125 (Q): HA 5.234 5.234 4.623 0.611 RESID 125 (Q): CA 56.172 56.172 55.236 0.936 RESID 125 (Q): CB 33.672 33.672 33.236 0.436 RESID 125 (Q): H 7.756 7.756 7.668 0.088 RESID 126 (L): N 125.559 125.559 122.336 3.223 RESID 126 (L): HA 5.261 5.261 4.824 0.437 RESID 126 (L): CA 54.765 54.765 54.839 -0.074 RESID 126 (L): CB 47.734 47.734 46.093 1.641 RESID 126 (L): H 8.866 8.866 8.333 0.533 RESID 127 (V): N 126.578 126.578 126.457 0.121 RESID 127 (V): HA 5.127 5.127 4.730 0.397 RESID 127 (V): CA 60.390 60.390 60.017 0.372 RESID 127 (V): CB 35.078 35.078 35.424 -0.346 RESID 127 (V): H 9.367 9.367 8.728 0.639 RESID 128 (R): N 126.578 126.578 126.596 -0.018 RESID 128 (R): HA 5.259 5.259 5.122 0.137 RESID 128 (R): CA 54.765 54.765 53.916 0.849 RESID 128 (R): CB 33.672 33.672 34.274 -0.602 RESID 128 (R): H 9.502 9.502 8.849 0.653 RESID 129 (V): N 123.977 123.977 119.192 4.785 RESID 129 (V): HA 4.489 4.489 4.456 0.033 RESID 129 (V): CA 61.093 61.093 60.920 0.173 RESID 129 (V): CB 35.078 35.078 34.410 0.668 RESID 129 (V): H 9.051 9.051 8.216 0.835 RESID 130 (Y): N 124.673 124.673 122.777 1.896 RESID 130 (Y): HA 5.419 5.419 5.081 0.338 RESID 130 (Y): CA 56.172 56.172 56.507 -0.335 RESID 130 (Y): CB 39.297 39.297 40.128 -0.831 RESID 130 (Y): H 8.650 8.650 8.565 0.085 RESID 131 (I): N 125.227 125.227 124.423 0.804 RESID 131 (I): HA 4.869 4.869 4.659 0.210 RESID 131 (I): CB 40.000 40.000 41.466 -1.466 RESID 131 (I): H 9.509 9.509 8.966 0.543 RESID 132 (V): N 126.859 126.859 124.173 2.686 RESID 132 (V): HA 4.729 4.729 5.235 -0.506 RESID 132 (V): CA 61.093 61.093 58.781 2.312 RESID 132 (V): CB 33.672 33.672 33.289 0.383 RESID 132 (V): H 9.606 9.606 7.986 1.620 RESID 133 (Q): N 128.406 128.406 125.804 2.602 RESID 133 (Q): HA 4.751 4.751 4.670 0.081 RESID 133 (Q): CA 54.765 54.765 54.535 0.230 RESID 133 (Q): CB 31.563 31.563 29.099 2.465 RESID 133 (Q): H 9.153 9.153 8.301 0.852 RESID 134 (K): N 122.929 122.929 124.131 -1.202 RESID 134 (K): HA 4.725 4.725 4.631 0.094 RESID 134 (K): CA 56.172 56.172 55.496 0.676 RESID 134 (K): CB 33.320 33.320 34.429 -1.109 RESID 134 (K): H 8.561 8.561 8.470 0.091 RESID 135 (R): N 123.484 123.484 120.941 2.543 RESID 135 (R): HA 4.503 4.503 4.529 -0.026 RESID 135 (R): CA 55.468 55.468 55.174 0.294 RESID 135 (R): CB 32.266 32.266 31.734 0.532 RESID 135 (R): H 8.596 8.596 8.371 0.225 RESID 136 (K): N 123.906 123.906 122.193 1.713 RESID 136 (K): HA 4.467 4.467 4.462 0.005 RESID 136 (K): CA 56.172 56.172 55.483 0.689 RESID 136 (K): CB 32.969 32.969 33.529 -0.560 RESID 136 (K): H 8.608 8.608 8.372 0.236 RESID 137 (I): N 123.571 123.571 118.966 4.605 RESID 137 (I): HA 4.184 4.184 3.751 0.433 RESID 137 (I): CA 61.093 61.093 61.376 -0.283 RESID 137 (I): CB 38.594 38.594 38.288 0.306 RESID 137 (I): H 8.353 8.353 7.996 0.357 RESID 138 (S): N 119.547 119.547 118.032 1.515 RESID 138 (S): HA 4.503 4.503 4.286 0.217 RESID 138 (S): CA 58.281 58.281 58.996 -0.715 RESID 138 (S): CB 63.906 63.906 63.471 0.435 RESID 138 (S): H 8.410 8.410 8.090 0.320 RESID 139 (E): N 123.281 123.281 129.061 -5.780 RESID 139 (E): HA 4.307 4.307 4.440 -0.133 RESID 139 (E): CA 56.875 56.875 55.997 0.878 RESID 139 (E): CB 30.156 30.156 29.129 1.027 RESID 139 (E): H 8.489 8.489 8.866 -0.377 RESID 140 (G): N 109.792 109.792 109.803 -0.011 RESID 140 (G): CA 45.625 45.625 45.125 0.500 RESID 140 (G): H 8.418 8.418 8.419 -0.001 N HA C CA CB H RESID 5 (Y): -0.908 -0.203 ----- 2.139 -0.934 0.491 RESID 6 (T): 0.242 0.043 ----- 1.589 -0.295 -0.237 RESID 7 (S): 3.249 0.030 ----- -0.412 0.929 0.430 RESID 8 (I): 0.531 0.089 ----- -0.699 1.367 -0.255 RESID 9 (H): -1.261 -0.093 ----- ----- -0.840 0.049 RESID 10 (I): 3.435 0.219 ----- ----- 0.993 -0.477 RESID 11 (E): 1.780 -0.042 ----- -1.334 1.026 0.025 RESID 12 (E): 4.446 -0.103 ----- -0.946 1.681 -0.172 RESID 13 (Y): -1.312 0.010 ----- ----- 1.299 0.700 RESID 14 (E): -3.734 1.102 ----- -0.779 1.848 0.139 RESID 15 (S): -1.856 -0.083 ----- -0.888 1.299 0.536 RESID 16 (E): -0.484 0.240 ----- 0.317 -0.592 0.318 RESID 17 (A): -1.689 0.522 ----- -1.024 0.334 0.731 RESID 18 (R): -0.369 0.129 ----- 0.031 3.286 1.653 RESID 19 (D): -4.145 0.251 ----- 0.609 0.301 0.095 RESID 20 (T): -1.824 0.615 ----- -0.823 2.871 -0.528 RESID 21 (K): ----- -0.152 ----- 1.051 0.810 ----- RESID 22 (L): -3.282 0.060 ----- -0.445 0.927 0.463 RESID 23 (G): -1.005 ----- ----- -0.852 ----- 0.029 RESID 24 (P): ----- 0.336 ----- 1.163 -1.330 ----- RESID 25 (E): 0.560 0.305 ----- -0.236 1.503 -0.425 RESID 26 (E): 0.682 0.294 ----- -0.661 2.559 0.700 RESID 27 (I): 5.690 0.828 ----- -1.538 -1.570 -0.134 RESID 28 (T): 5.251 -0.106 ----- -0.806 -2.497 -0.194 RESID 29 (R): -0.504 -0.508 ----- 0.744 0.579 -0.388 RESID 30 (D): 0.142 -0.128 ----- -0.698 -3.392 0.211 RESID 31 (I): 0.026 -0.362 ----- 0.122 1.749 -0.485 RESID 32 (P): ----- -0.264 ----- 0.577 -0.208 ----- RESID 33 (N): -0.321 -0.079 ----- 1.236 0.935 0.253 RESID 34 (V): -3.245 0.024 ----- 0.362 0.604 -0.193 RESID 35 (G): 1.837 ----- ----- -0.117 ----- 0.360 RESID 36 (E): -4.251 -0.073 ----- 0.741 0.099 -0.376 RESID 37 (D): -1.809 -0.164 ----- 0.622 -0.127 0.068 RESID 38 (A): 0.151 0.083 ----- -0.857 -0.485 -0.038 RESID 39 (L): 5.121 -0.411 ----- 0.827 1.510 0.325 RESID 40 (R): -1.080 -0.071 ----- 1.415 0.157 -0.370 RESID 41 (N): -0.920 0.277 ----- 0.520 0.038 0.649 RESID 42 (L): -2.868 0.245 ----- -2.350 0.076 -0.102 RESID 43 (D): -2.496 -0.245 ----- 0.730 -1.865 0.738 RESID 44 (D): -3.870 -0.132 ----- 0.757 -0.254 -0.480 RESID 45 (R): 1.525 0.070 ----- -1.276 0.297 0.183 RESID 46 (G): -5.158 ----- ----- 0.009 ----- -0.346 RESID 47 (V): 0.902 -0.015 ----- 2.170 -0.878 0.143 RESID 48 (I): 1.335 0.203 ----- -1.392 2.378 -0.089 RESID 49 (R): -2.721 0.142 ----- 0.839 0.116 -0.827 RESID 50 (I): 0.453 -0.332 ----- 3.015 ----- 0.112 RESID 51 (G): 2.785 ----- ----- -0.308 ----- -0.212 RESID 52 (A): -0.702 -0.294 ----- 1.987 -1.472 0.050 RESID 53 (E): -2.617 0.634 ----- ----- 0.004 -0.154 RESID 54 (V): -7.570 0.835 ----- -2.418 2.900 0.970 RESID 55 (K): 0.878 0.166 ----- -1.337 1.139 1.376 RESID 56 (D): -2.810 -0.631 ----- -0.461 -0.650 -0.473 RESID 57 (G): -0.859 ----- ----- 0.292 ----- 0.187 RESID 58 (D): -0.037 -0.338 ----- 2.238 0.324 0.420 RESID 59 (L): -3.096 -0.262 ----- 1.565 1.738 0.303 RESID 60 (L): 2.974 0.549 ----- ----- 4.601 1.343 RESID 61 (V): -0.912 0.360 ----- 0.150 0.577 -0.083 RESID 62 (G): 2.669 ----- ----- 1.017 ----- 1.142 RESID 63 (K): 0.255 0.519 ----- 1.196 -0.186 0.407 RESID 64 (V): -8.808 0.533 ----- -2.124 1.517 0.431 RESID 65 (T): 1.814 -0.289 ----- 0.821 3.206 0.110 RESID 66 (P): ----- 0.109 ----- 1.050 0.337 ----- RESID 67 (K): 1.984 -0.141 ----- 1.354 -0.729 0.524 RESID 68 (G): 2.562 ----- ----- 0.918 ----- 0.396 RESID 69 (V): 0.474 0.182 ----- -1.240 0.731 -0.174 RESID 70 (T): 0.378 0.138 ----- -2.251 0.952 0.279 RESID 71 (E): 2.077 0.087 ----- -1.316 1.233 0.432 RESID 72 (L): 3.370 0.390 ----- -1.169 0.357 0.532 RESID 73 (T): 1.733 -0.066 ----- 1.303 -0.768 1.082 RESID 74 (A): -0.221 -0.069 ----- 0.492 -0.258 0.038 RESID 75 (E): 0.060 0.059 ----- 0.573 0.079 0.324 RESID 76 (E): 0.023 -0.192 ----- -0.114 1.606 -0.039 RESID 77 (R): 0.478 -0.087 ----- -0.199 -0.121 0.442 RESID 78 (L): 2.843 -0.111 ----- -0.608 0.738 -0.306 RESID 79 (L): -0.396 0.166 ----- -0.860 0.580 -0.021 RESID 80 (H): -1.002 0.182 ----- -2.147 0.217 0.462 RESID 81 (A): 0.974 0.209 ----- -0.362 0.779 0.127 RESID 82 (I): -0.431 0.142 ----- -0.286 1.407 0.638 RESID 83 (F): 2.278 0.310 ----- -1.160 0.020 0.225 RESID 84 (G): 2.941 ----- ----- 0.171 ----- 0.185 RESID 85 (E): 1.717 -0.285 ----- 2.203 -2.729 0.645 RESID 86 (K): -3.028 -0.082 ----- -0.719 0.511 -0.335 RESID 87 (A): -3.517 -0.301 ----- 1.056 -0.690 -0.179 RESID 88 (R): -2.870 -0.060 ----- 0.523 -0.188 -0.148 RESID 89 (E): 2.997 0.026 ----- -0.281 -1.530 0.124 RESID 90 (V): -2.651 0.118 ----- 0.111 2.422 0.033 RESID 91 (R): -2.864 0.070 ----- ----- 0.489 0.006 RESID 92 (D): -3.084 0.000 ----- ----- 0.624 -0.047 RESID 93 (T): 10.613 0.165 ----- -0.930 -3.446 1.276 RESID 94 (S): -0.909 0.161 ----- 0.537 -0.100 0.926 RESID 95 (L): 6.831 0.164 ----- ----- 0.581 0.526 RESID 96 (R): 7.077 0.520 ----- -1.031 3.859 0.153 RESID 97 (V): -4.954 -1.235 ----- 2.369 -1.688 0.301 RESID 98 (P): ----- 0.049 ----- 0.088 0.556 ----- RESID 99 (H): 0.891 -0.178 ----- 1.211 0.413 0.104 RESID 100 (G): 1.637 ----- ----- 0.197 ----- 0.448 RESID 101 (G): -0.804 ----- ----- -0.037 ----- 0.538 RESID 102 (G): -3.573 ----- ----- 0.085 ----- -0.049 RESID 103 (G): -0.287 ----- ----- 2.590 ----- 0.382 RESID 104 (I): 3.730 0.665 ----- -2.003 -1.952 0.662 RESID 105 (I): -0.776 0.083 ----- -0.943 -0.781 0.519 RESID 106 (H): 6.519 -0.184 ----- 1.099 1.673 1.214 RESID 107 (D): -6.536 -0.057 ----- ----- -2.510 0.138 RESID 108 (V): 2.206 0.563 ----- 0.693 1.448 -0.061 RESID 109 (K): -1.073 0.055 ----- ----- 2.729 0.965 RESID 110 (V): -1.751 0.356 ----- ----- 0.103 -0.017 RESID 111 (F): -1.178 0.156 ----- 0.253 1.015 0.405 RESID 112 (N): 2.802 0.377 ----- -0.037 -0.113 1.960 RESID 113 (R): 5.335 0.046 ----- 0.492 0.463 0.085 RESID 114 (E): 0.825 0.002 ----- -0.466 0.487 0.838 RESID 115 (D): -0.909 0.283 ----- -0.362 0.538 -0.565 RESID 116 (G): -1.002 ----- ----- 0.289 ----- 0.310 RESID 117 (D): -1.194 -0.012 ----- 2.244 -0.603 -0.583 RESID 118 (E): 0.313 -0.238 ----- 0.634 -1.157 0.069 RESID 119 (L): 2.321 0.036 ----- ----- 0.157 -0.195 RESID 120 (P): ----- ----- ----- ----- 0.981 ----- RESID 121 (P): ----- -0.090 ----- 0.209 0.054 ----- RESID 122 (G): 1.388 ----- ----- 0.652 ----- 0.142 RESID 123 (V): 0.061 -0.599 ----- 1.322 -0.815 0.426 RESID 124 (N): 3.221 0.035 ----- 1.288 -1.108 0.483 RESID 125 (Q): 2.987 0.611 ----- 0.936 0.436 0.088 RESID 126 (L): 3.223 0.437 ----- -0.074 1.641 0.533 RESID 127 (V): 0.121 0.397 ----- 0.372 -0.346 0.639 RESID 128 (R): -0.018 0.137 ----- 0.849 -0.602 0.653 RESID 129 (V): 4.785 0.033 ----- 0.173 0.668 0.835 RESID 130 (Y): 1.896 0.338 ----- -0.335 -0.831 0.085 RESID 131 (I): 0.804 0.210 ----- ----- -1.466 0.543 RESID 132 (V): 2.686 -0.506 ----- 2.312 0.383 1.620 RESID 133 (Q): 2.602 0.081 ----- 0.230 2.465 0.852 RESID 134 (K): -1.202 0.094 ----- 0.676 -1.109 0.091 RESID 135 (R): 2.543 -0.026 ----- 0.294 0.532 0.225 RESID 136 (K): 1.713 0.005 ----- 0.689 -0.560 0.236 RESID 137 (I): 4.605 0.433 ----- -0.283 0.306 0.357 RESID 138 (S): 1.515 0.217 ----- -0.715 0.435 0.320 RESID 139 (E): -5.780 -0.133 ----- 0.878 1.027 -0.377 RESID 140 (G): -0.011 ----- ----- 0.500 ----- -0.001 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 130 Average Difference: -0.214 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 150 Average Difference: -0.061 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 123 Average Difference: -0.173 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 121 Average Difference: -0.328 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 130 Average Difference: -0.248 +/- 0.488 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 122.367 -3.242 RESID 4 (V): HA 4.070 4.070 4.234 -0.164 RESID 4 (V): CA 62.500 62.500 61.314 1.186 RESID 4 (V): CB 32.969 32.969 32.902 0.067 RESID 4 (V): H 7.998 7.998 8.224 -0.226 RESID 5 (Y): N 122.640 122.640 121.998 0.642 RESID 5 (Y): HA 4.674 4.674 4.908 -0.234 RESID 5 (Y): CA 58.281 58.281 55.287 2.994 RESID 5 (Y): CB 38.594 38.594 39.845 -1.251 RESID 5 (Y): H 8.305 8.305 7.449 0.856 RESID 6 (T): N 114.861 114.861 117.112 -2.251 RESID 6 (T): HA 4.548 4.548 4.286 0.262 RESID 6 (T): CA 61.796 61.796 62.645 -0.849 RESID 6 (T): CB 70.234 70.234 69.786 0.448 RESID 6 (T): H 8.003 8.003 8.756 -0.753 RESID 7 (S): N 118.140 118.140 117.940 0.200 RESID 7 (S): HA 4.600 4.600 4.553 0.047 RESID 7 (S): CA 57.578 57.578 57.929 -0.351 RESID 7 (S): CB 64.609 64.609 63.939 0.670 RESID 7 (S): H 8.487 8.487 8.095 0.392 RESID 8 (I): N 121.375 121.375 120.535 0.840 RESID 8 (I): HA 4.627 4.627 4.413 0.214 RESID 8 (I): CA 60.390 60.390 60.966 -0.576 RESID 8 (I): CB 40.000 40.000 38.788 1.212 RESID 8 (I): H 8.139 8.139 8.373 -0.234 RESID 9 (H): N 125.734 125.734 126.399 -0.665 RESID 9 (H): HA 4.768 4.768 4.848 -0.080 RESID 9 (H): CB 32.617 32.617 33.301 -0.684 RESID 9 (H): H 8.743 8.743 8.651 0.092 RESID 10 (I): N 125.875 125.875 122.121 3.754 RESID 10 (I): HA 4.806 4.806 4.577 0.229 RESID 10 (I): CB 39.297 39.297 38.882 0.415 RESID 10 (I): H 8.035 8.035 8.634 -0.599 RESID 11 (E): N 129.438 129.438 128.782 0.656 RESID 11 (E): HA 4.472 4.472 4.496 -0.024 RESID 11 (E): CA 54.062 54.062 55.670 -1.608 RESID 11 (E): CB 32.617 32.617 31.488 1.129 RESID 11 (E): H 8.934 8.934 8.971 -0.037 RESID 12 (E): N 123.983 123.983 121.352 2.631 RESID 12 (E): HA 4.752 4.752 4.660 0.092 RESID 12 (E): CA 54.062 54.062 55.422 -1.360 RESID 12 (E): CB 32.617 32.617 31.274 1.343 RESID 12 (E): H 8.192 8.192 8.490 -0.298 RESID 13 (Y): N 122.826 122.826 124.860 -2.034 RESID 13 (Y): HA 4.741 4.741 4.732 0.009 RESID 13 (Y): CB 42.812 42.812 41.082 1.730 RESID 13 (Y): H 8.926 8.926 8.383 0.543 RESID 14 (E): N 119.329 119.329 122.643 -3.314 RESID 14 (E): HA 5.647 5.647 4.642 1.005 RESID 14 (E): CA 54.765 54.765 55.158 -0.393 RESID 14 (E): CB 34.375 34.375 32.637 1.738 RESID 14 (E): H 8.716 8.716 8.633 0.083 RESID 15 (S): N 116.172 116.172 119.583 -3.411 RESID 15 (S): HA 4.616 4.616 4.844 -0.228 RESID 15 (S): CA 57.578 57.578 57.794 -0.216 RESID 15 (S): CB 66.015 66.015 64.879 1.136 RESID 15 (S): H 8.922 8.922 8.404 0.518 RESID 16 (E): N 125.172 125.172 123.706 1.466 RESID 16 (E): HA 5.082 5.082 4.856 0.226 RESID 16 (E): CA 54.062 54.062 54.200 -0.138 RESID 16 (E): CB 32.969 32.969 33.029 -0.060 RESID 16 (E): H 8.587 8.587 8.355 0.232 RESID 17 (A): N 124.890 124.890 127.343 -2.453 RESID 17 (A): HA 4.969 4.969 4.358 0.611 RESID 17 (A): CA 50.547 50.547 51.853 -1.306 RESID 17 (A): CB 19.610 19.610 19.190 0.420 RESID 17 (A): H 9.000 9.000 8.345 0.655 RESID 18 (R): N 125.376 125.376 126.062 -0.686 RESID 18 (R): HA 5.175 5.175 4.926 0.249 RESID 18 (R): CA 54.765 54.765 54.670 0.095 RESID 18 (R): CB 34.375 34.375 30.742 3.633 RESID 18 (R): H 9.624 9.624 7.994 1.630 RESID 19 (D): N 119.828 119.828 124.692 -4.864 RESID 19 (D): HA 4.685 4.685 4.406 0.279 RESID 19 (D): CA 55.117 55.117 54.236 0.881 RESID 19 (D): CB 41.406 41.406 41.066 0.340 RESID 19 (D): H 8.420 8.420 8.480 -0.060 RESID 20 (T): N 112.948 112.948 114.306 -1.358 RESID 20 (T): HA 4.979 4.979 4.379 0.600 RESID 20 (T): CA 60.390 60.390 61.251 -0.861 RESID 20 (T): CB 73.046 73.046 70.028 3.018 RESID 20 (T): H 7.602 7.602 8.096 -0.494 RESID 21 (K): HA 4.146 4.146 4.335 -0.189 RESID 21 (K): CA 58.984 58.984 58.067 0.917 RESID 21 (K): CB 32.266 32.266 31.671 0.595 RESID 22 (L): N 117.346 117.346 120.290 -2.944 RESID 22 (L): HA 4.532 4.532 4.494 0.038 RESID 22 (L): CA 54.062 54.062 54.571 -0.509 RESID 22 (L): CB 42.812 42.812 41.726 1.086 RESID 22 (L): H 7.848 7.848 7.421 0.427 RESID 23 (G): N 108.437 108.437 109.569 -1.132 RESID 23 (G): CA 43.516 43.516 44.408 -0.892 RESID 23 (G): H 7.407 7.407 7.395 0.012 RESID 24 (P): HA 4.894 4.894 4.584 0.310 RESID 24 (P): CA 63.906 63.906 62.389 1.517 RESID 24 (P): CB 31.563 31.563 33.306 -1.742 RESID 25 (E): N 118.281 118.281 118.214 0.067 RESID 25 (E): HA 4.621 4.621 4.371 0.250 RESID 25 (E): CA 56.523 56.523 56.719 -0.196 RESID 25 (E): CB 32.266 32.266 31.187 1.079 RESID 25 (E): H 8.341 8.341 8.939 -0.598 RESID 26 (E): N 119.406 119.406 119.214 0.192 RESID 26 (E): HA 4.710 4.710 4.511 0.199 RESID 26 (E): CA 54.765 54.765 55.781 -1.016 RESID 26 (E): CB 33.672 33.672 30.855 2.817 RESID 26 (E): H 8.336 8.336 7.780 0.556 RESID 27 (I): N 127.472 127.472 122.079 5.393 RESID 27 (I): HA 5.009 5.009 4.199 0.810 RESID 27 (I): CA 60.390 60.390 61.685 -1.295 RESID 27 (I): CB 37.187 37.187 38.753 -1.566 RESID 27 (I): H 8.405 8.405 8.505 -0.100 RESID 28 (T): N 124.387 124.387 121.588 2.799 RESID 28 (T): HA 4.492 4.492 4.653 -0.161 RESID 28 (T): CA 59.687 59.687 60.304 -0.617 RESID 28 (T): CB 68.125 68.125 71.071 -2.946 RESID 28 (T): H 8.191 8.191 8.503 -0.312 RESID 29 (R): N 120.568 120.568 121.105 -0.537 RESID 29 (R): HA 4.202 4.202 4.650 -0.448 RESID 29 (R): CA 55.468 55.468 55.224 0.244 RESID 29 (R): CB 32.266 32.266 31.768 0.498 RESID 29 (R): H 7.995 7.995 8.384 -0.389 RESID 30 (D): N 123.906 123.906 123.489 0.417 RESID 30 (D): HA 4.619 4.619 4.724 -0.105 RESID 30 (D): CA 53.359 53.359 53.837 -0.478 RESID 30 (D): CB 38.594 38.594 42.453 -3.859 RESID 30 (D): H 8.784 8.784 8.709 0.075 RESID 31 (I): N 123.422 123.422 123.310 0.112 RESID 31 (I): HA 4.063 4.063 4.528 -0.465 RESID 31 (I): CA 57.578 57.578 56.674 0.904 RESID 31 (I): CB 40.703 40.703 36.680 4.023 RESID 31 (I): H 7.404 7.404 8.064 -0.660 RESID 32 (P): HA 4.273 4.273 4.523 -0.250 RESID 32 (P): CA 63.554 63.554 63.014 0.540 RESID 32 (P): CB 32.266 32.266 32.488 -0.222 RESID 33 (N): N 114.027 114.027 115.047 -1.020 RESID 33 (N): HA 4.269 4.269 4.344 -0.075 RESID 33 (N): CA 55.117 55.117 53.900 1.217 RESID 33 (N): CB 37.891 37.891 37.085 0.806 RESID 33 (N): H 8.880 8.880 8.636 0.244 RESID 34 (V): N 117.111 117.111 119.894 -2.783 RESID 34 (V): HA 4.249 4.249 4.244 0.005 RESID 34 (V): CA 62.148 62.148 61.429 0.719 RESID 34 (V): CB 33.672 33.672 33.167 0.505 RESID 34 (V): H 7.328 7.328 7.540 -0.212 RESID 35 (G): N 113.600 113.600 111.086 2.514 RESID 35 (G): CA 44.219 44.219 44.160 0.059 RESID 35 (G): H 8.653 8.653 8.297 0.356 RESID 36 (E): N 118.562 118.562 119.858 -1.296 RESID 36 (E): HA 3.888 3.888 4.163 -0.275 RESID 36 (E): CA 59.687 59.687 58.947 0.740 RESID 36 (E): CB 29.453 29.453 29.635 -0.182 RESID 36 (E): H 8.457 8.457 8.732 -0.275 RESID 37 (D): N 118.140 118.140 116.957 1.183 RESID 37 (D): HA 4.335 4.335 4.474 -0.139 RESID 37 (D): CA 56.875 56.875 55.868 1.007 RESID 37 (D): CB 40.000 40.000 40.732 -0.732 RESID 37 (D): H 8.728 8.728 8.275 0.453 RESID 38 (A): N 120.752 120.752 121.455 -0.703 RESID 38 (A): HA 4.288 4.288 4.188 0.100 RESID 38 (A): CA 53.359 53.359 54.262 -0.903 RESID 38 (A): CB 18.555 18.555 18.792 -0.237 RESID 38 (A): H 7.642 7.642 8.214 -0.572 RESID 39 (L): N 117.015 117.015 112.338 4.677 RESID 39 (L): HA 4.295 4.295 4.702 -0.407 RESID 39 (L): CA 54.765 54.765 54.194 0.571 RESID 39 (L): CB 43.164 43.164 41.259 1.905 RESID 39 (L): H 7.446 7.446 7.225 0.221 RESID 40 (R): N 118.017 118.017 119.089 -1.072 RESID 40 (R): HA 4.064 4.064 4.140 -0.076 RESID 40 (R): CA 59.687 59.687 58.167 1.520 RESID 40 (R): CB 30.508 30.508 30.503 0.004 RESID 40 (R): H 7.079 7.079 7.522 -0.443 RESID 41 (N): N 115.439 115.439 115.849 -0.410 RESID 41 (N): HA 4.996 4.996 4.704 0.292 RESID 41 (N): CA 53.359 53.359 53.277 0.082 RESID 41 (N): CB 39.297 39.297 38.916 0.381 RESID 41 (N): H 9.057 9.057 8.155 0.902 RESID 42 (L): N 118.703 118.703 121.460 -2.757 RESID 42 (L): HA 4.403 4.403 4.108 0.295 RESID 42 (L): CA 54.062 54.062 56.608 -2.546 RESID 42 (L): CB 42.812 42.812 42.486 0.326 RESID 42 (L): H 7.719 7.719 7.954 -0.235 RESID 43 (D): N 122.791 122.791 124.685 -1.894 RESID 43 (D): HA 4.481 4.481 4.851 -0.370 RESID 43 (D): CA 52.656 52.656 53.029 -0.373 RESID 43 (D): CB 39.648 39.648 42.400 -2.752 RESID 43 (D): H 8.933 8.933 7.930 1.003 RESID 44 (D): N 114.917 114.917 119.953 -5.036 RESID 44 (D): HA 4.278 4.278 4.450 -0.172 RESID 44 (D): CA 56.875 56.875 56.144 0.731 RESID 44 (D): CB 40.000 40.000 40.902 -0.902 RESID 44 (D): H 8.281 8.281 8.725 -0.444 RESID 45 (R): N 118.140 118.140 116.875 1.265 RESID 45 (R): HA 4.366 4.366 4.242 0.124 RESID 45 (R): CA 55.117 55.117 56.559 -1.442 RESID 45 (R): CB 30.859 30.859 30.488 0.371 RESID 45 (R): H 8.500 8.500 8.301 0.199 RESID 46 (G): N 101.828 101.828 106.384 -4.556 RESID 46 (G): CA 45.273 45.273 45.052 0.221 RESID 46 (G): H 7.680 7.680 7.872 -0.192 RESID 47 (V): N 119.955 119.955 119.193 0.762 RESID 47 (V): HA 4.406 4.406 4.220 0.186 RESID 47 (V): CA 61.796 61.796 60.572 1.224 RESID 47 (V): CB 33.672 33.672 33.531 0.141 RESID 47 (V): H 8.007 8.007 7.384 0.623 RESID 48 (I): N 128.406 128.406 124.827 3.579 RESID 48 (I): HA 4.202 4.202 3.948 0.254 RESID 48 (I): CA 59.687 59.687 60.785 -1.099 RESID 48 (I): CB 38.945 38.945 36.755 2.190 RESID 48 (I): H 8.145 8.145 8.135 0.010 RESID 49 (R): N 123.765 123.765 127.379 -3.614 RESID 49 (R): HA 4.328 4.328 4.279 0.049 RESID 49 (R): CA 56.875 56.875 55.306 1.569 RESID 49 (R): CB 31.563 31.563 31.350 0.213 RESID 49 (R): H 7.447 7.447 7.749 -0.302 RESID 50 (I): N 121.094 121.094 121.606 -0.512 RESID 50 (I): HA 3.414 3.414 3.702 -0.288 RESID 50 (I): CA 64.609 64.609 62.955 1.654 RESID 50 (I): H 8.284 8.284 8.316 -0.032 RESID 51 (G): N 115.791 115.791 113.454 2.337 RESID 51 (G): CA 44.922 44.922 44.994 -0.072 RESID 51 (G): H 8.679 8.679 8.882 -0.203 RESID 52 (A): N 122.065 122.065 123.294 -1.229 RESID 52 (A): HA 4.246 4.246 4.595 -0.349 RESID 52 (A): CA 52.656 52.656 50.697 1.959 RESID 52 (A): CB 18.906 18.906 20.296 -1.390 RESID 52 (A): H 7.496 7.496 7.391 0.105 RESID 53 (E): N 121.468 121.468 123.623 -2.155 RESID 53 (E): HA 4.892 4.892 4.202 0.690 RESID 53 (E): CB 30.508 30.508 30.182 0.326 RESID 53 (E): H 8.427 8.427 8.577 -0.150 RESID 54 (V): N 117.437 117.437 123.162 -5.725 RESID 54 (V): HA 4.979 4.979 4.131 0.848 RESID 54 (V): CA 58.632 58.632 61.281 -2.649 RESID 54 (V): CB 35.781 35.781 32.834 2.946 RESID 54 (V): H 9.002 9.002 8.207 0.795 RESID 55 (K): N 123.906 123.906 123.325 0.581 RESID 55 (K): HA 4.698 4.698 4.588 0.110 RESID 55 (K): CA 53.359 53.359 54.602 -1.243 RESID 55 (K): CB 35.781 35.781 34.742 1.039 RESID 55 (K): H 9.244 9.244 7.911 1.333 RESID 56 (D): N 118.562 118.562 119.790 -1.228 RESID 56 (D): HA 3.764 3.764 4.382 -0.618 RESID 56 (D): CA 56.172 56.172 56.513 -0.341 RESID 56 (D): CB 40.000 40.000 40.658 -0.658 RESID 56 (D): H 8.176 8.176 8.509 -0.333 RESID 57 (G): N 112.515 112.515 111.853 0.662 RESID 57 (G): CA 45.625 45.625 45.337 0.287 RESID 57 (G): H 8.841 8.841 8.844 -0.003 RESID 58 (D): N 121.375 121.375 121.307 0.068 RESID 58 (D): HA 4.532 4.532 4.850 -0.318 RESID 58 (D): CA 54.765 54.765 52.416 2.349 RESID 58 (D): CB 41.055 41.055 40.581 0.474 RESID 58 (D): H 8.209 8.209 7.860 0.349 RESID 59 (L): N 119.828 119.828 122.708 -2.880 RESID 59 (L): HA 3.976 3.976 4.236 -0.260 RESID 59 (L): CA 56.875 56.875 55.132 1.743 RESID 59 (L): CB 44.219 44.219 42.385 1.835 RESID 59 (L): H 8.570 8.570 8.176 0.394 RESID 60 (L): N 116.594 116.594 113.860 2.734 RESID 60 (L): HA 4.518 4.518 3.972 0.546 RESID 60 (L): CB 44.922 44.922 39.918 5.004 RESID 60 (L): H 8.816 8.816 7.412 1.404 RESID 61 (V): N 115.656 115.656 116.646 -0.990 RESID 61 (V): HA 4.618 4.618 4.224 0.394 RESID 61 (V): CA 61.093 61.093 60.334 0.759 RESID 61 (V): CB 36.484 36.484 35.296 1.188 RESID 61 (V): H 7.322 7.322 7.345 -0.023 RESID 62 (G): N 117.191 117.191 114.100 3.091 RESID 62 (G): CA 45.625 45.625 44.500 1.125 RESID 62 (G): H 9.563 9.563 8.582 0.981 RESID 63 (K): N 127.584 127.584 127.054 0.530 RESID 63 (K): HA 5.328 5.328 4.738 0.590 RESID 63 (K): CA 56.172 56.172 55.676 0.496 RESID 63 (K): CB 35.078 35.078 36.108 -1.030 RESID 63 (K): H 8.712 8.712 8.719 -0.007 RESID 64 (V): N 114.383 114.383 120.208 -5.825 RESID 64 (V): HA 5.523 5.523 4.812 0.711 RESID 64 (V): CA 57.578 57.578 60.868 -3.290 RESID 64 (V): CB 35.781 35.781 34.817 0.964 RESID 64 (V): H 8.481 8.481 7.996 0.485 RESID 65 (T): N 118.431 118.431 116.996 1.435 RESID 65 (T): HA 4.602 4.602 4.887 -0.285 RESID 65 (T): CA 59.687 59.687 58.462 1.225 RESID 65 (T): CB 72.343 72.343 68.717 3.626 RESID 65 (T): H 8.637 8.637 8.007 0.630 RESID 66 (P): HA 4.557 4.557 4.457 0.100 RESID 66 (P): CA 63.906 63.906 62.783 1.123 RESID 66 (P): CB 32.969 32.969 32.454 0.515 RESID 67 (K): N 122.359 122.359 120.511 1.848 RESID 67 (K): HA 4.391 4.391 4.640 -0.249 RESID 67 (K): CA 56.172 56.172 54.632 1.540 RESID 67 (K): CB 35.078 35.078 35.911 -0.833 RESID 67 (K): H 8.371 8.371 7.886 0.485 RESID 68 (G): N 109.563 109.563 107.253 2.310 RESID 68 (G): CA 44.922 44.922 44.055 0.867 RESID 68 (G): H 8.583 8.583 8.338 0.245 RESID 69 (V): N 118.378 118.378 118.892 -0.514 RESID 69 (V): HA 4.032 4.032 3.827 0.205 RESID 69 (V): CA 63.203 63.203 65.004 -1.801 RESID 69 (V): CB 32.266 32.266 32.076 0.190 RESID 69 (V): H 8.235 8.235 8.363 -0.128 RESID 70 (T): N 114.484 114.484 115.115 -0.631 RESID 70 (T): HA 4.281 4.281 4.132 0.149 RESID 70 (T): CA 62.500 62.500 64.575 -2.075 RESID 70 (T): CB 69.531 69.531 68.837 0.694 RESID 70 (T): H 8.085 8.085 7.951 0.134 RESID 71 (E): N 121.656 121.656 121.195 0.461 RESID 71 (E): HA 4.325 4.325 4.456 -0.131 RESID 71 (E): CA 56.172 56.172 55.314 0.858 RESID 71 (E): CB 30.859 30.859 28.933 1.926 RESID 71 (E): H 8.175 8.175 8.170 0.005 RESID 72 (L): N 122.219 122.219 119.737 2.482 RESID 72 (L): HA 4.534 4.534 4.480 0.054 RESID 72 (L): CA 54.765 54.765 53.810 0.955 RESID 72 (L): CB 42.812 42.812 44.304 -1.492 RESID 72 (L): H 7.770 7.770 7.346 0.424 RESID 73 (T): N 114.407 114.407 110.906 3.501 RESID 73 (T): HA 4.405 4.405 4.493 -0.088 RESID 73 (T): CA 61.093 61.093 60.088 1.005 RESID 73 (T): CB 70.937 70.937 70.712 0.225 RESID 73 (T): H 8.869 8.869 8.038 0.831 RESID 74 (A): N 123.782 123.782 125.740 -1.958 RESID 74 (A): HA 4.026 4.026 4.037 -0.011 RESID 74 (A): CA 55.468 55.468 54.792 0.676 RESID 74 (A): CB 18.203 18.203 18.487 -0.284 RESID 74 (A): H 8.831 8.831 8.804 0.027 RESID 75 (E): N 117.578 117.578 118.233 -0.655 RESID 75 (E): HA 4.043 4.043 4.026 0.017 RESID 75 (E): CA 59.687 59.687 59.576 0.111 RESID 75 (E): CB 29.453 29.453 29.207 0.246 RESID 75 (E): H 8.637 8.637 8.807 -0.170 RESID 76 (E): N 120.042 120.042 117.503 2.539 RESID 76 (E): HA 4.010 4.010 4.078 -0.068 RESID 76 (E): CA 58.281 58.281 58.712 -0.431 RESID 76 (E): CB 30.859 30.859 29.278 1.581 RESID 76 (E): H 7.847 7.847 7.685 0.162 RESID 77 (R): N 119.687 119.687 118.634 1.053 RESID 77 (R): HA 3.975 3.975 4.170 -0.195 RESID 77 (R): CA 58.984 58.984 58.831 0.153 RESID 77 (R): CB 30.156 30.156 30.292 -0.136 RESID 77 (R): H 8.452 8.452 7.469 0.983 RESID 78 (L): N 120.250 120.250 119.632 0.618 RESID 78 (L): HA 4.210 4.210 4.309 -0.099 RESID 78 (L): CA 56.875 56.875 57.682 -0.807 RESID 78 (L): CB 42.109 42.109 41.614 0.495 RESID 78 (L): H 7.685 7.685 7.649 0.036 RESID 79 (L): N 119.265 119.265 118.909 0.356 RESID 79 (L): HA 4.208 4.208 3.996 0.212 RESID 79 (L): CA 56.875 56.875 57.836 -0.961 RESID 79 (L): CB 42.109 42.109 41.248 0.861 RESID 79 (L): H 7.679 7.679 8.267 -0.588 RESID 80 (H): N 118.348 118.348 119.505 -1.157 RESID 80 (H): HA 4.422 4.422 4.276 0.146 RESID 80 (H): CA 57.578 57.578 59.883 -2.305 RESID 80 (H): CB 30.156 30.156 29.852 0.303 RESID 80 (H): H 8.127 8.127 7.603 0.524 RESID 81 (A): N 122.359 122.359 121.139 1.220 RESID 81 (A): HA 4.204 4.204 4.274 -0.070 RESID 81 (A): CA 54.062 54.062 54.255 -0.193 RESID 81 (A): CB 18.906 18.906 18.375 0.530 RESID 81 (A): H 7.908 7.908 7.769 0.139 RESID 82 (I): N 117.705 117.705 118.529 -0.824 RESID 82 (I): HA 3.972 3.972 3.869 0.103 RESID 82 (I): CA 62.500 62.500 62.995 -0.495 RESID 82 (I): CB 38.594 38.594 37.217 1.377 RESID 82 (I): H 7.780 7.780 7.384 0.396 RESID 83 (F): N 120.528 120.528 118.221 2.307 RESID 83 (F): HA 4.633 4.633 4.348 0.285 RESID 83 (F): CA 58.281 58.281 59.164 -0.883 RESID 83 (F): CB 40.000 40.000 39.904 0.096 RESID 83 (F): H 8.227 8.227 8.108 0.119 RESID 84 (G): N 110.328 110.328 107.181 3.147 RESID 84 (G): CA 45.625 45.625 45.344 0.281 RESID 84 (G): H 8.157 8.157 7.916 0.241 RESID 85 (E): N 120.975 120.975 117.812 3.163 RESID 85 (E): HA 4.234 4.234 4.265 -0.031 RESID 85 (E): CA 57.226 57.226 54.770 2.456 RESID 85 (E): CB 30.156 30.156 32.301 -2.145 RESID 85 (E): H 8.374 8.374 7.603 0.771 RESID 86 (K): N 121.202 121.202 123.124 -1.922 RESID 86 (K): HA 4.291 4.291 4.120 0.171 RESID 86 (K): CA 56.172 56.172 56.967 -0.794 RESID 86 (K): CB 32.969 32.969 32.551 0.418 RESID 86 (K): H 8.230 8.230 8.285 -0.055 RESID 87 (A): N 124.596 124.596 127.023 -2.427 RESID 87 (A): HA 4.236 4.236 4.510 -0.274 RESID 87 (A): CA 52.656 52.656 51.283 1.373 RESID 87 (A): CB 19.610 19.610 21.097 -1.487 RESID 87 (A): H 8.179 8.179 8.331 -0.152 RESID 88 (R): N 120.688 120.688 120.777 -0.089 RESID 88 (R): HA 4.344 4.344 4.478 -0.134 RESID 88 (R): CA 56.172 56.172 55.628 0.544 RESID 88 (R): CB 30.859 30.859 31.556 -0.697 RESID 88 (R): H 8.274 8.274 8.415 -0.141 RESID 89 (E): N 124.469 124.469 124.271 0.198 RESID 89 (E): HA 4.575 4.575 4.582 -0.007 RESID 89 (E): CA 55.468 55.468 55.865 -0.397 RESID 89 (E): CB 30.156 30.156 30.923 -0.767 RESID 89 (E): H 8.632 8.632 8.665 -0.033 RESID 90 (V): N 114.440 114.440 117.235 -2.795 RESID 90 (V): HA 5.047 5.047 4.430 0.617 RESID 90 (V): CA 58.984 58.984 59.358 -0.374 RESID 90 (V): CB 36.484 36.484 34.771 1.713 RESID 90 (V): H 8.246 8.246 8.261 -0.015 RESID 91 (R): N 118.602 118.602 120.538 -1.936 RESID 91 (R): HA 4.771 4.771 4.648 0.123 RESID 91 (R): CB 33.672 33.672 31.823 1.849 RESID 91 (R): H 9.062 9.062 8.343 0.719 RESID 92 (D): N 121.656 121.656 123.748 -2.092 RESID 92 (D): HA 4.754 4.754 4.570 0.184 RESID 92 (D): CB 41.406 41.406 39.934 1.472 RESID 92 (D): H 8.770 8.770 8.617 0.153 RESID 93 (T): N 124.654 124.654 116.108 8.546 RESID 93 (T): HA 4.586 4.586 4.367 0.219 RESID 93 (T): CA 60.390 60.390 61.020 -0.630 RESID 93 (T): CB 66.718 66.718 69.268 -2.550 RESID 93 (T): H 9.253 9.253 8.140 1.113 RESID 94 (S): N 117.437 117.437 115.931 1.506 RESID 94 (S): HA 4.455 4.455 4.437 0.018 RESID 94 (S): CA 60.390 60.390 59.053 1.337 RESID 94 (S): CB 63.906 63.906 64.391 -0.485 RESID 94 (S): H 8.564 8.564 7.749 0.815 RESID 95 (L): N 125.594 125.594 119.161 6.433 RESID 95 (L): HA 4.684 4.684 4.586 0.098 RESID 95 (L): CB 43.516 43.516 43.309 0.207 RESID 95 (L): H 8.964 8.964 8.253 0.711 RESID 96 (R): N 128.669 128.669 121.189 7.480 RESID 96 (R): HA 5.061 5.061 4.610 0.451 RESID 96 (R): CA 54.062 54.062 55.355 -1.293 RESID 96 (R): CB 34.375 34.375 31.200 3.175 RESID 96 (R): H 8.709 8.709 8.395 0.314 RESID 97 (V): N 121.375 121.375 124.394 -3.019 RESID 97 (V): HA 3.386 3.386 4.651 -1.265 RESID 97 (V): CA 61.093 61.093 59.131 1.962 RESID 97 (V): CB 32.266 32.266 33.950 -1.683 RESID 97 (V): H 8.745 8.745 8.621 0.124 RESID 98 (P): HA 4.543 4.543 4.576 -0.033 RESID 98 (P): CA 62.500 62.500 62.312 0.188 RESID 98 (P): CB 32.969 32.969 32.591 0.378 RESID 99 (H): N 118.140 118.140 116.399 1.741 RESID 99 (H): HA 4.272 4.272 4.533 -0.261 RESID 99 (H): CA 58.281 58.281 56.825 1.456 RESID 99 (H): CB 30.156 30.156 29.345 0.811 RESID 99 (H): H 8.368 8.368 8.378 -0.010 RESID 100 (G): N 116.101 116.101 115.862 0.239 RESID 100 (G): CA 45.625 45.625 45.364 0.261 RESID 100 (G): H 9.411 9.411 8.896 0.515 RESID 101 (G): N 108.798 108.798 109.495 -0.697 RESID 101 (G): CA 45.625 45.625 45.581 0.044 RESID 101 (G): H 8.399 8.399 7.888 0.511 RESID 102 (G): N 105.967 105.967 110.275 -4.308 RESID 102 (G): CA 45.625 45.625 45.203 0.422 RESID 102 (G): H 8.310 8.310 8.294 0.016 RESID 103 (G): N 107.574 107.574 108.135 -0.561 RESID 103 (G): CA 46.328 46.328 43.787 2.541 RESID 103 (G): H 8.075 8.075 7.636 0.439 RESID 104 (I): N 122.219 122.219 118.385 3.834 RESID 104 (I): HA 5.075 5.075 4.409 0.666 RESID 104 (I): CA 58.281 58.281 60.135 -1.853 RESID 104 (I): CB 40.703 40.703 42.630 -1.927 RESID 104 (I): H 8.269 8.269 7.613 0.656 RESID 105 (I): N 124.237 124.237 123.723 0.514 RESID 105 (I): HA 4.312 4.312 4.212 0.100 RESID 105 (I): CA 60.390 60.390 61.213 -0.823 RESID 105 (I): CB 34.375 34.375 35.032 -0.657 RESID 105 (I): H 8.965 8.965 8.293 0.672 RESID 106 (H): N 135.053 135.053 129.035 6.018 RESID 106 (H): HA 4.506 4.506 4.675 -0.169 RESID 106 (H): CA 57.578 57.578 56.985 0.593 RESID 106 (H): CB 33.672 33.672 31.969 1.703 RESID 106 (H): H 9.604 9.604 8.619 0.985 RESID 107 (D): N 112.528 112.528 118.570 -6.042 RESID 107 (D): HA 4.707 4.707 4.814 -0.107 RESID 107 (D): CB 42.812 42.812 45.455 -2.643 RESID 107 (D): H 7.930 7.930 7.863 0.067 RESID 108 (V): N 121.656 121.656 119.863 1.793 RESID 108 (V): HA 5.028 5.028 4.489 0.539 RESID 108 (V): CA 61.796 61.796 61.381 0.415 RESID 108 (V): CB 36.484 36.484 35.035 1.449 RESID 108 (V): H 8.325 8.325 8.405 -0.080 RESID 109 (K): N 126.798 126.798 128.441 -1.643 RESID 109 (K): HA 4.676 4.676 4.679 -0.003 RESID 109 (K): CB 37.187 37.187 34.817 2.370 RESID 109 (K): H 9.417 9.417 8.619 0.798 RESID 110 (V): N 121.892 121.892 123.514 -1.622 RESID 110 (V): HA 4.676 4.676 4.240 0.436 RESID 110 (V): CB 33.672 33.672 34.425 -0.753 RESID 110 (V): H 8.206 8.206 8.264 -0.058 RESID 111 (F): N 126.578 126.578 127.581 -1.003 RESID 111 (F): HA 4.995 4.995 4.778 0.217 RESID 111 (F): CA 56.172 56.172 55.548 0.624 RESID 111 (F): CB 42.109 42.109 41.126 0.983 RESID 111 (F): H 9.459 9.459 9.128 0.331 RESID 112 (N): N 121.797 121.797 118.993 2.804 RESID 112 (N): HA 5.425 5.425 5.182 0.243 RESID 112 (N): CA 52.656 52.656 52.765 -0.109 RESID 112 (N): CB 42.109 42.109 42.319 -0.210 RESID 112 (N): H 10.663 10.663 8.620 2.043 RESID 113 (R): N 130.516 130.516 125.777 4.739 RESID 113 (R): HA 4.435 4.435 4.324 0.111 RESID 113 (R): CA 59.687 59.687 59.272 0.415 RESID 113 (R): CB 30.859 30.859 29.851 1.008 RESID 113 (R): H 9.138 9.138 9.025 0.113 RESID 114 (E): N 119.008 119.008 119.483 -0.475 RESID 114 (E): HA 4.142 4.142 4.091 0.051 RESID 114 (E): CA 58.281 58.281 58.504 -0.223 RESID 114 (E): CB 29.453 29.453 29.019 0.434 RESID 114 (E): H 8.924 8.924 8.399 0.525 RESID 115 (D): N 116.593 116.593 117.075 -0.482 RESID 115 (D): HA 4.869 4.869 4.553 0.316 RESID 115 (D): CA 54.062 54.062 54.283 -0.221 RESID 115 (D): CB 42.109 42.109 41.775 0.334 RESID 115 (D): H 7.356 7.356 7.751 -0.395 RESID 116 (G): N 106.689 106.689 107.144 -0.455 RESID 116 (G): CA 44.922 44.922 44.595 0.327 RESID 116 (G): H 7.918 7.918 7.875 0.043 RESID 117 (D): N 119.329 119.329 121.821 -2.492 RESID 117 (D): HA 4.632 4.632 4.799 -0.167 RESID 117 (D): CA 55.468 55.468 54.020 1.448 RESID 117 (D): CB 41.406 41.406 41.535 -0.129 RESID 117 (D): H 7.220 7.220 7.826 -0.606 RESID 118 (E): N 123.484 123.484 125.318 -1.834 RESID 118 (E): HA 4.240 4.240 4.400 -0.160 RESID 118 (E): CA 56.875 56.875 56.763 0.112 RESID 118 (E): CB 29.453 29.453 30.526 -1.073 RESID 118 (E): H 8.626 8.626 8.572 0.054 RESID 119 (L): N 129.139 129.139 126.452 2.687 RESID 119 (L): HA 4.759 4.759 4.849 -0.090 RESID 119 (L): CB 44.219 44.219 44.271 -0.052 RESID 119 (L): H 8.106 8.106 8.258 -0.152 RESID 120 (P): CB 31.914 31.914 30.985 0.929 RESID 121 (P): HA 4.269 4.269 4.336 -0.067 RESID 121 (P): CA 63.906 63.906 63.750 0.156 RESID 121 (P): CB 31.563 31.563 31.223 0.341 RESID 122 (G): N 112.656 112.656 111.695 0.961 RESID 122 (G): CA 45.625 45.625 44.858 0.767 RESID 122 (G): H 8.827 8.827 8.676 0.151 RESID 123 (V): N 119.406 119.406 119.656 -0.250 RESID 123 (V): HA 4.017 4.017 4.978 -0.961 RESID 123 (V): CA 62.851 62.851 60.203 2.648 RESID 123 (V): CB 32.266 32.266 33.964 -1.698 RESID 123 (V): H 7.845 7.845 7.284 0.561 RESID 124 (N): N 124.609 124.609 121.967 2.642 RESID 124 (N): HA 4.877 4.877 4.918 -0.041 RESID 124 (N): CA 54.765 54.765 53.256 1.509 RESID 124 (N): CB 40.000 40.000 40.969 -0.969 RESID 124 (N): H 9.206 9.206 8.812 0.394 RESID 125 (Q): N 117.959 117.959 115.147 2.812 RESID 125 (Q): HA 5.234 5.234 4.655 0.579 RESID 125 (Q): CA 56.172 56.172 55.183 0.989 RESID 125 (Q): CB 33.672 33.672 32.857 0.815 RESID 125 (Q): H 7.756 7.756 7.565 0.191 RESID 126 (L): N 125.559 125.559 122.486 3.073 RESID 126 (L): HA 5.261 5.261 4.959 0.302 RESID 126 (L): CA 54.765 54.765 54.843 -0.078 RESID 126 (L): CB 47.734 47.734 46.046 1.688 RESID 126 (L): H 8.866 8.866 8.333 0.533 RESID 127 (V): N 126.578 126.578 126.341 0.237 RESID 127 (V): HA 5.127 5.127 4.725 0.402 RESID 127 (V): CA 60.390 60.390 60.015 0.375 RESID 127 (V): CB 35.078 35.078 35.557 -0.479 RESID 127 (V): H 9.367 9.367 9.134 0.233 RESID 128 (R): N 126.578 126.578 126.593 -0.015 RESID 128 (R): HA 5.259 5.259 5.125 0.134 RESID 128 (R): CA 54.765 54.765 53.987 0.778 RESID 128 (R): CB 33.672 33.672 34.433 -0.761 RESID 128 (R): H 9.502 9.502 9.006 0.496 RESID 129 (V): N 123.977 123.977 119.456 4.521 RESID 129 (V): HA 4.489 4.489 4.459 0.030 RESID 129 (V): CA 61.093 61.093 61.038 0.055 RESID 129 (V): CB 35.078 35.078 34.310 0.768 RESID 129 (V): H 9.051 9.051 8.225 0.826 RESID 130 (Y): N 124.673 124.673 122.061 2.612 RESID 130 (Y): HA 5.419 5.419 5.054 0.365 RESID 130 (Y): CA 56.172 56.172 56.506 -0.334 RESID 130 (Y): CB 39.297 39.297 40.294 -0.997 RESID 130 (Y): H 8.650 8.650 8.699 -0.049 RESID 131 (I): N 125.227 125.227 124.800 0.427 RESID 131 (I): HA 4.869 4.869 4.718 0.151 RESID 131 (I): CB 40.000 40.000 41.132 -1.132 RESID 131 (I): H 9.509 9.509 8.946 0.563 RESID 132 (V): N 126.859 126.859 125.000 1.859 RESID 132 (V): HA 4.729 4.729 5.122 -0.393 RESID 132 (V): CA 61.093 61.093 58.929 2.164 RESID 132 (V): CB 33.672 33.672 32.846 0.826 RESID 132 (V): H 9.606 9.606 8.010 1.596 RESID 133 (Q): N 128.406 128.406 125.684 2.722 RESID 133 (Q): HA 4.751 4.751 4.602 0.149 RESID 133 (Q): CA 54.765 54.765 54.325 0.440 RESID 133 (Q): CB 31.563 31.563 29.026 2.537 RESID 133 (Q): H 9.153 9.153 8.597 0.556 RESID 134 (K): N 122.929 122.929 124.889 -1.960 RESID 134 (K): HA 4.725 4.725 4.236 0.489 RESID 134 (K): CA 56.172 56.172 55.875 0.297 RESID 134 (K): CB 33.320 33.320 33.048 0.272 RESID 134 (K): H 8.561 8.561 8.243 0.318 RESID 135 (R): N 123.484 123.484 121.432 2.052 RESID 135 (R): HA 4.503 4.503 4.085 0.418 RESID 135 (R): CA 55.468 55.468 56.290 -0.822 RESID 135 (R): CB 32.266 32.266 29.815 2.451 RESID 135 (R): H 8.596 8.596 8.427 0.169 RESID 136 (K): N 123.906 123.906 122.234 1.672 RESID 136 (K): HA 4.467 4.467 4.519 -0.052 RESID 136 (K): CA 56.172 56.172 54.469 1.703 RESID 136 (K): CB 32.969 32.969 34.517 -1.548 RESID 136 (K): H 8.608 8.608 8.221 0.387 RESID 137 (I): N 123.571 123.571 117.190 6.381 RESID 137 (I): HA 4.184 4.184 4.028 0.156 RESID 137 (I): CA 61.093 61.093 61.170 -0.077 RESID 137 (I): CB 38.594 38.594 38.404 0.190 RESID 137 (I): H 8.353 8.353 8.259 0.094 RESID 138 (S): N 119.547 119.547 117.598 1.949 RESID 138 (S): HA 4.503 4.503 4.323 0.180 RESID 138 (S): CA 58.281 58.281 58.727 -0.446 RESID 138 (S): CB 63.906 63.906 63.782 0.124 RESID 138 (S): H 8.410 8.410 8.322 0.088 RESID 139 (E): N 123.281 123.281 126.904 -3.623 RESID 139 (E): HA 4.307 4.307 4.092 0.215 RESID 139 (E): CA 56.875 56.875 57.116 -0.241 RESID 139 (E): CB 30.156 30.156 29.713 0.443 RESID 139 (E): H 8.489 8.489 8.630 -0.141 RESID 140 (G): N 109.792 109.792 111.404 -1.612 RESID 140 (G): CA 45.625 45.625 44.882 0.743 RESID 140 (G): H 8.418 8.418 8.652 -0.234 N HA C CA CB H RESID 5 (Y): 0.642 -0.234 ----- 2.994 -1.251 0.856 RESID 6 (T): -2.251 0.262 ----- -0.849 0.448 -0.753 RESID 7 (S): 0.200 0.047 ----- -0.351 0.670 0.392 RESID 8 (I): 0.840 0.214 ----- -0.576 1.212 -0.234 RESID 9 (H): -0.665 -0.080 ----- ----- -0.684 0.092 RESID 10 (I): 3.754 0.229 ----- ----- 0.415 -0.599 RESID 11 (E): 0.656 -0.024 ----- -1.608 1.129 -0.037 RESID 12 (E): 2.631 0.092 ----- -1.360 1.343 -0.298 RESID 13 (Y): -2.034 0.009 ----- ----- 1.730 0.543 RESID 14 (E): -3.314 1.005 ----- -0.393 1.738 0.083 RESID 15 (S): -3.411 -0.228 ----- -0.216 1.136 0.518 RESID 16 (E): 1.466 0.226 ----- -0.138 -0.060 0.232 RESID 17 (A): -2.453 0.611 ----- -1.306 0.420 0.655 RESID 18 (R): -0.686 0.249 ----- 0.095 3.633 1.630 RESID 19 (D): -4.864 0.279 ----- 0.881 0.340 -0.060 RESID 20 (T): -1.358 0.600 ----- -0.861 3.018 -0.494 RESID 21 (K): ----- -0.189 ----- 0.917 0.595 ----- RESID 22 (L): -2.944 0.038 ----- -0.509 1.086 0.427 RESID 23 (G): -1.132 ----- ----- -0.892 ----- 0.012 RESID 24 (P): ----- 0.310 ----- 1.517 -1.742 ----- RESID 25 (E): 0.067 0.250 ----- -0.196 1.079 -0.598 RESID 26 (E): 0.192 0.199 ----- -1.016 2.817 0.556 RESID 27 (I): 5.393 0.810 ----- -1.295 -1.566 -0.100 RESID 28 (T): 2.799 -0.161 ----- -0.617 -2.946 -0.312 RESID 29 (R): -0.537 -0.448 ----- 0.244 0.498 -0.389 RESID 30 (D): 0.417 -0.105 ----- -0.478 -3.859 0.075 RESID 31 (I): 0.112 -0.465 ----- 0.904 4.023 -0.660 RESID 32 (P): ----- -0.250 ----- 0.540 -0.222 ----- RESID 33 (N): -1.020 -0.075 ----- 1.217 0.806 0.244 RESID 34 (V): -2.783 0.005 ----- 0.719 0.505 -0.212 RESID 35 (G): 2.514 ----- ----- 0.059 ----- 0.356 RESID 36 (E): -1.296 -0.275 ----- 0.740 -0.182 -0.275 RESID 37 (D): 1.183 -0.139 ----- 1.007 -0.732 0.453 RESID 38 (A): -0.703 0.100 ----- -0.903 -0.237 -0.572 RESID 39 (L): 4.677 -0.407 ----- 0.571 1.905 0.221 RESID 40 (R): -1.072 -0.076 ----- 1.520 0.004 -0.443 RESID 41 (N): -0.410 0.292 ----- 0.082 0.381 0.902 RESID 42 (L): -2.757 0.295 ----- -2.546 0.326 -0.235 RESID 43 (D): -1.894 -0.370 ----- -0.373 -2.752 1.003 RESID 44 (D): -5.036 -0.172 ----- 0.731 -0.902 -0.444 RESID 45 (R): 1.265 0.124 ----- -1.442 0.371 0.199 RESID 46 (G): -4.556 ----- ----- 0.221 ----- -0.192 RESID 47 (V): 0.762 0.186 ----- 1.224 0.141 0.623 RESID 48 (I): 3.579 0.254 ----- -1.099 2.190 0.010 RESID 49 (R): -3.614 0.049 ----- 1.569 0.213 -0.302 RESID 50 (I): -0.512 -0.288 ----- 1.654 ----- -0.032 RESID 51 (G): 2.337 ----- ----- -0.072 ----- -0.203 RESID 52 (A): -1.229 -0.349 ----- 1.959 -1.390 0.105 RESID 53 (E): -2.155 0.690 ----- ----- 0.326 -0.150 RESID 54 (V): -5.725 0.848 ----- -2.649 2.946 0.795 RESID 55 (K): 0.581 0.110 ----- -1.243 1.039 1.333 RESID 56 (D): -1.228 -0.618 ----- -0.341 -0.658 -0.333 RESID 57 (G): 0.662 ----- ----- 0.287 ----- -0.003 RESID 58 (D): 0.068 -0.318 ----- 2.349 0.474 0.349 RESID 59 (L): -2.880 -0.260 ----- 1.743 1.835 0.394 RESID 60 (L): 2.734 0.546 ----- ----- 5.004 1.404 RESID 61 (V): -0.990 0.394 ----- 0.759 1.188 -0.023 RESID 62 (G): 3.091 ----- ----- 1.125 ----- 0.981 RESID 63 (K): 0.530 0.590 ----- 0.496 -1.030 -0.007 RESID 64 (V): -5.825 0.711 ----- -3.290 0.964 0.485 RESID 65 (T): 1.435 -0.285 ----- 1.225 3.626 0.630 RESID 66 (P): ----- 0.100 ----- 1.123 0.515 ----- RESID 67 (K): 1.848 -0.249 ----- 1.540 -0.833 0.485 RESID 68 (G): 2.310 ----- ----- 0.867 ----- 0.245 RESID 69 (V): -0.514 0.205 ----- -1.801 0.190 -0.128 RESID 70 (T): -0.631 0.149 ----- -2.075 0.694 0.134 RESID 71 (E): 0.461 -0.131 ----- 0.858 1.926 0.005 RESID 72 (L): 2.482 0.054 ----- 0.955 -1.492 0.424 RESID 73 (T): 3.501 -0.088 ----- 1.005 0.225 0.831 RESID 74 (A): -1.958 -0.011 ----- 0.676 -0.284 0.027 RESID 75 (E): -0.655 0.017 ----- 0.111 0.246 -0.170 RESID 76 (E): 2.539 -0.068 ----- -0.431 1.581 0.162 RESID 77 (R): 1.053 -0.195 ----- 0.153 -0.136 0.983 RESID 78 (L): 0.618 -0.099 ----- -0.807 0.495 0.036 RESID 79 (L): 0.356 0.212 ----- -0.961 0.861 -0.588 RESID 80 (H): -1.157 0.146 ----- -2.305 0.303 0.524 RESID 81 (A): 1.220 -0.070 ----- -0.193 0.530 0.139 RESID 82 (I): -0.824 0.103 ----- -0.495 1.377 0.396 RESID 83 (F): 2.307 0.285 ----- -0.883 0.096 0.119 RESID 84 (G): 3.147 ----- ----- 0.281 ----- 0.241 RESID 85 (E): 3.163 -0.031 ----- 2.456 -2.145 0.771 RESID 86 (K): -1.922 0.171 ----- -0.794 0.418 -0.055 RESID 87 (A): -2.427 -0.274 ----- 1.373 -1.487 -0.152 RESID 88 (R): -0.089 -0.134 ----- 0.544 -0.697 -0.141 RESID 89 (E): 0.198 -0.007 ----- -0.397 -0.767 -0.033 RESID 90 (V): -2.795 0.617 ----- -0.374 1.713 -0.015 RESID 91 (R): -1.936 0.123 ----- ----- 1.849 0.719 RESID 92 (D): -2.092 0.184 ----- ----- 1.472 0.153 RESID 93 (T): 8.546 0.219 ----- -0.630 -2.550 1.113 RESID 94 (S): 1.506 0.018 ----- 1.337 -0.485 0.815 RESID 95 (L): 6.433 0.098 ----- ----- 0.207 0.711 RESID 96 (R): 7.480 0.451 ----- -1.293 3.175 0.314 RESID 97 (V): -3.019 -1.265 ----- 1.962 -1.683 0.124 RESID 98 (P): ----- -0.033 ----- 0.188 0.378 ----- RESID 99 (H): 1.741 -0.261 ----- 1.456 0.811 -0.010 RESID 100 (G): 0.239 ----- ----- 0.261 ----- 0.515 RESID 101 (G): -0.697 ----- ----- 0.044 ----- 0.511 RESID 102 (G): -4.308 ----- ----- 0.422 ----- 0.016 RESID 103 (G): -0.561 ----- ----- 2.541 ----- 0.439 RESID 104 (I): 3.834 0.666 ----- -1.853 -1.927 0.656 RESID 105 (I): 0.514 0.100 ----- -0.823 -0.657 0.672 RESID 106 (H): 6.018 -0.169 ----- 0.593 1.703 0.985 RESID 107 (D): -6.042 -0.107 ----- ----- -2.643 0.067 RESID 108 (V): 1.793 0.539 ----- 0.415 1.449 -0.080 RESID 109 (K): -1.643 -0.003 ----- ----- 2.370 0.798 RESID 110 (V): -1.622 0.436 ----- ----- -0.753 -0.058 RESID 111 (F): -1.003 0.217 ----- 0.624 0.983 0.331 RESID 112 (N): 2.804 0.243 ----- -0.109 -0.210 2.043 RESID 113 (R): 4.739 0.111 ----- 0.415 1.008 0.113 RESID 114 (E): -0.475 0.051 ----- -0.223 0.434 0.525 RESID 115 (D): -0.482 0.316 ----- -0.221 0.334 -0.395 RESID 116 (G): -0.455 ----- ----- 0.327 ----- 0.043 RESID 117 (D): -2.492 -0.167 ----- 1.448 -0.129 -0.606 RESID 118 (E): -1.834 -0.160 ----- 0.112 -1.073 0.054 RESID 119 (L): 2.687 -0.090 ----- ----- -0.052 -0.152 RESID 120 (P): ----- ----- ----- ----- 0.929 ----- RESID 121 (P): ----- -0.067 ----- 0.156 0.341 ----- RESID 122 (G): 0.961 ----- ----- 0.767 ----- 0.151 RESID 123 (V): -0.250 -0.961 ----- 2.648 -1.698 0.561 RESID 124 (N): 2.642 -0.041 ----- 1.509 -0.969 0.394 RESID 125 (Q): 2.812 0.579 ----- 0.989 0.815 0.191 RESID 126 (L): 3.073 0.302 ----- -0.078 1.688 0.533 RESID 127 (V): 0.237 0.402 ----- 0.375 -0.479 0.233 RESID 128 (R): -0.015 0.134 ----- 0.778 -0.761 0.496 RESID 129 (V): 4.521 0.030 ----- 0.055 0.768 0.826 RESID 130 (Y): 2.612 0.365 ----- -0.334 -0.997 -0.049 RESID 131 (I): 0.427 0.151 ----- ----- -1.132 0.563 RESID 132 (V): 1.859 -0.393 ----- 2.164 0.826 1.596 RESID 133 (Q): 2.722 0.149 ----- 0.440 2.537 0.556 RESID 134 (K): -1.960 0.489 ----- 0.297 0.272 0.318 RESID 135 (R): 2.052 0.418 ----- -0.822 2.451 0.169 RESID 136 (K): 1.672 -0.052 ----- 1.703 -1.548 0.387 RESID 137 (I): 6.381 0.156 ----- -0.077 0.190 0.094 RESID 138 (S): 1.949 0.180 ----- -0.446 0.124 0.088 RESID 139 (E): -3.623 0.215 ----- -0.241 0.443 -0.141 RESID 140 (G): -1.612 ----- ----- 0.743 ----- -0.234 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 130 Average Difference: -0.218 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 150 Average Difference: -0.062 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 123 Average Difference: -0.179 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 121 Average Difference: -0.352 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 130 Average Difference: -0.229 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 120.449 -1.324 RESID 4 (V): HA 4.070 4.070 4.187 -0.117 RESID 4 (V): CA 62.500 62.500 61.686 0.814 RESID 4 (V): CB 32.969 32.969 33.761 -0.792 RESID 4 (V): H 7.998 7.998 8.096 -0.098 RESID 5 (Y): N 122.640 122.640 124.414 -1.774 RESID 5 (Y): HA 4.674 4.674 4.697 -0.023 RESID 5 (Y): CA 58.281 58.281 56.593 1.688 RESID 5 (Y): CB 38.594 38.594 37.845 0.749 RESID 5 (Y): H 8.305 8.305 8.548 -0.243 RESID 6 (T): N 114.861 114.861 117.547 -2.686 RESID 6 (T): HA 4.548 4.548 4.194 0.354 RESID 6 (T): CA 61.796 61.796 62.240 -0.444 RESID 6 (T): CB 70.234 70.234 69.524 0.710 RESID 6 (T): H 8.003 8.003 8.552 -0.549 RESID 7 (S): N 118.140 118.140 119.285 -1.145 RESID 7 (S): HA 4.600 4.600 4.707 -0.107 RESID 7 (S): CA 57.578 57.578 57.665 -0.087 RESID 7 (S): CB 64.609 64.609 64.076 0.534 RESID 7 (S): H 8.487 8.487 8.273 0.214 RESID 8 (I): N 121.375 121.375 121.968 -0.593 RESID 8 (I): HA 4.627 4.627 4.216 0.411 RESID 8 (I): CA 60.390 60.390 61.301 -0.911 RESID 8 (I): CB 40.000 40.000 38.533 1.467 RESID 8 (I): H 8.139 8.139 8.226 -0.087 RESID 9 (H): N 125.734 125.734 125.178 0.556 RESID 9 (H): HA 4.768 4.768 4.801 -0.033 RESID 9 (H): CB 32.617 32.617 32.685 -0.068 RESID 9 (H): H 8.743 8.743 8.620 0.123 RESID 10 (I): N 125.875 125.875 121.870 4.005 RESID 10 (I): HA 4.806 4.806 4.375 0.431 RESID 10 (I): CB 39.297 39.297 38.153 1.144 RESID 10 (I): H 8.035 8.035 8.487 -0.452 RESID 11 (E): N 129.438 129.438 128.695 0.743 RESID 11 (E): HA 4.472 4.472 4.581 -0.109 RESID 11 (E): CA 54.062 54.062 55.215 -1.153 RESID 11 (E): CB 32.617 32.617 31.795 0.822 RESID 11 (E): H 8.934 8.934 8.920 0.014 RESID 12 (E): N 123.983 123.983 121.486 2.497 RESID 12 (E): HA 4.752 4.752 4.531 0.221 RESID 12 (E): CA 54.062 54.062 55.399 -1.337 RESID 12 (E): CB 32.617 32.617 31.413 1.204 RESID 12 (E): H 8.192 8.192 8.542 -0.350 RESID 13 (Y): N 122.826 122.826 125.344 -2.518 RESID 13 (Y): HA 4.741 4.741 4.714 0.027 RESID 13 (Y): CB 42.812 42.812 41.051 1.761 RESID 13 (Y): H 8.926 8.926 8.948 -0.022 RESID 14 (E): N 119.329 119.329 120.591 -1.262 RESID 14 (E): HA 5.647 5.647 4.757 0.890 RESID 14 (E): CA 54.765 54.765 55.079 -0.314 RESID 14 (E): CB 34.375 34.375 32.859 1.516 RESID 14 (E): H 8.716 8.716 8.570 0.146 RESID 15 (S): N 116.172 116.172 118.306 -2.134 RESID 15 (S): HA 4.616 4.616 4.800 -0.184 RESID 15 (S): CA 57.578 57.578 58.338 -0.760 RESID 15 (S): CB 66.015 66.015 65.294 0.721 RESID 15 (S): H 8.922 8.922 8.365 0.557 RESID 16 (E): N 125.172 125.172 123.335 1.837 RESID 16 (E): HA 5.082 5.082 4.801 0.281 RESID 16 (E): CA 54.062 54.062 53.740 0.322 RESID 16 (E): CB 32.969 32.969 33.326 -0.357 RESID 16 (E): H 8.587 8.587 8.183 0.404 RESID 17 (A): N 124.890 124.890 127.371 -2.481 RESID 17 (A): HA 4.969 4.969 4.315 0.654 RESID 17 (A): CA 50.547 50.547 51.977 -1.430 RESID 17 (A): CB 19.610 19.610 19.244 0.367 RESID 17 (A): H 9.000 9.000 8.296 0.704 RESID 18 (R): N 125.376 125.376 125.339 0.037 RESID 18 (R): HA 5.175 5.175 5.023 0.152 RESID 18 (R): CA 54.765 54.765 54.499 0.266 RESID 18 (R): CB 34.375 34.375 31.280 3.095 RESID 18 (R): H 9.624 9.624 7.983 1.641 RESID 19 (D): N 119.828 119.828 122.770 -2.942 RESID 19 (D): HA 4.685 4.685 4.603 0.082 RESID 19 (D): CA 55.117 55.117 54.068 1.049 RESID 19 (D): CB 41.406 41.406 41.190 0.216 RESID 19 (D): H 8.420 8.420 8.189 0.231 RESID 20 (T): N 112.948 112.948 114.439 -1.491 RESID 20 (T): HA 4.979 4.979 4.302 0.677 RESID 20 (T): CA 60.390 60.390 60.800 -0.410 RESID 20 (T): CB 73.046 73.046 69.633 3.413 RESID 20 (T): H 7.602 7.602 8.201 -0.599 RESID 21 (K): HA 4.146 4.146 4.399 -0.253 RESID 21 (K): CA 58.984 58.984 57.726 1.258 RESID 21 (K): CB 32.266 32.266 31.672 0.594 RESID 22 (L): N 117.346 117.346 121.725 -4.379 RESID 22 (L): HA 4.532 4.532 4.542 -0.010 RESID 22 (L): CA 54.062 54.062 54.528 -0.466 RESID 22 (L): CB 42.812 42.812 42.407 0.405 RESID 22 (L): H 7.848 7.848 7.413 0.435 RESID 23 (G): N 108.437 108.437 109.917 -1.480 RESID 23 (G): CA 43.516 43.516 44.532 -1.016 RESID 23 (G): H 7.407 7.407 7.562 -0.155 RESID 24 (P): HA 4.894 4.894 4.625 0.269 RESID 24 (P): CA 63.906 63.906 62.469 1.437 RESID 24 (P): CB 31.563 31.563 33.038 -1.475 RESID 25 (E): N 118.281 118.281 117.919 0.362 RESID 25 (E): HA 4.621 4.621 4.466 0.155 RESID 25 (E): CA 56.523 56.523 56.966 -0.443 RESID 25 (E): CB 32.266 32.266 31.464 0.802 RESID 25 (E): H 8.341 8.341 8.732 -0.391 RESID 26 (E): N 119.406 119.406 118.420 0.986 RESID 26 (E): HA 4.710 4.710 4.508 0.202 RESID 26 (E): CA 54.765 54.765 55.706 -0.941 RESID 26 (E): CB 33.672 33.672 31.032 2.640 RESID 26 (E): H 8.336 8.336 7.842 0.494 RESID 27 (I): N 127.472 127.472 122.228 5.244 RESID 27 (I): HA 5.009 5.009 4.223 0.786 RESID 27 (I): CA 60.390 60.390 61.828 -1.438 RESID 27 (I): CB 37.187 37.187 38.852 -1.665 RESID 27 (I): H 8.405 8.405 8.555 -0.150 RESID 28 (T): N 124.387 124.387 119.577 4.810 RESID 28 (T): HA 4.492 4.492 4.629 -0.137 RESID 28 (T): CA 59.687 59.687 60.827 -1.140 RESID 28 (T): CB 68.125 68.125 70.684 -2.559 RESID 28 (T): H 8.191 8.191 8.376 -0.185 RESID 29 (R): N 120.568 120.568 121.828 -1.260 RESID 29 (R): HA 4.202 4.202 4.612 -0.410 RESID 29 (R): CA 55.468 55.468 55.462 0.006 RESID 29 (R): CB 32.266 32.266 31.340 0.926 RESID 29 (R): H 7.995 7.995 8.462 -0.467 RESID 30 (D): N 123.906 123.906 123.478 0.428 RESID 30 (D): HA 4.619 4.619 4.719 -0.100 RESID 30 (D): CA 53.359 53.359 53.800 -0.441 RESID 30 (D): CB 38.594 38.594 42.325 -3.732 RESID 30 (D): H 8.784 8.784 8.704 0.081 RESID 31 (I): N 123.422 123.422 123.039 0.383 RESID 31 (I): HA 4.063 4.063 4.513 -0.450 RESID 31 (I): CA 57.578 57.578 56.623 0.955 RESID 31 (I): CB 40.703 40.703 36.699 4.004 RESID 31 (I): H 7.404 7.404 8.011 -0.607 RESID 32 (P): HA 4.273 4.273 4.472 -0.199 RESID 32 (P): CA 63.554 63.554 63.042 0.512 RESID 32 (P): CB 32.266 32.266 32.245 0.021 RESID 33 (N): N 114.027 114.027 117.455 -3.428 RESID 33 (N): HA 4.269 4.269 4.438 -0.169 RESID 33 (N): CA 55.117 55.117 53.818 1.299 RESID 33 (N): CB 37.891 37.891 37.038 0.853 RESID 33 (N): H 8.880 8.880 8.630 0.250 RESID 34 (V): N 117.111 117.111 119.289 -2.178 RESID 34 (V): HA 4.249 4.249 4.291 -0.042 RESID 34 (V): CA 62.148 62.148 61.316 0.832 RESID 34 (V): CB 33.672 33.672 33.528 0.144 RESID 34 (V): H 7.328 7.328 7.525 -0.197 RESID 35 (G): N 113.600 113.600 111.438 2.162 RESID 35 (G): CA 44.219 44.219 44.659 -0.440 RESID 35 (G): H 8.653 8.653 8.524 0.129 RESID 36 (E): N 118.562 118.562 123.215 -4.653 RESID 36 (E): HA 3.888 3.888 3.960 -0.072 RESID 36 (E): CA 59.687 59.687 58.751 0.936 RESID 36 (E): CB 29.453 29.453 29.302 0.151 RESID 36 (E): H 8.457 8.457 8.877 -0.420 RESID 37 (D): N 118.140 118.140 120.369 -2.229 RESID 37 (D): HA 4.335 4.335 4.503 -0.168 RESID 37 (D): CA 56.875 56.875 56.264 0.611 RESID 37 (D): CB 40.000 40.000 39.990 0.010 RESID 37 (D): H 8.728 8.728 8.645 0.083 RESID 38 (A): N 120.752 120.752 120.531 0.221 RESID 38 (A): HA 4.288 4.288 4.484 -0.196 RESID 38 (A): CA 53.359 53.359 54.136 -0.777 RESID 38 (A): CB 18.555 18.555 19.059 -0.504 RESID 38 (A): H 7.642 7.642 7.673 -0.031 RESID 39 (L): N 117.015 117.015 111.599 5.416 RESID 39 (L): HA 4.295 4.295 4.758 -0.463 RESID 39 (L): CA 54.765 54.765 53.916 0.849 RESID 39 (L): CB 43.164 43.164 41.722 1.442 RESID 39 (L): H 7.446 7.446 7.135 0.311 RESID 40 (R): N 118.017 118.017 119.709 -1.692 RESID 40 (R): HA 4.064 4.064 4.134 -0.070 RESID 40 (R): CA 59.687 59.687 58.416 1.270 RESID 40 (R): CB 30.508 30.508 30.207 0.301 RESID 40 (R): H 7.079 7.079 7.706 -0.627 RESID 41 (N): N 115.439 115.439 116.518 -1.079 RESID 41 (N): HA 4.996 4.996 4.776 0.220 RESID 41 (N): CA 53.359 53.359 52.962 0.397 RESID 41 (N): CB 39.297 39.297 39.768 -0.471 RESID 41 (N): H 9.057 9.057 8.272 0.785 RESID 42 (L): N 118.703 118.703 121.685 -2.982 RESID 42 (L): HA 4.403 4.403 4.153 0.250 RESID 42 (L): CA 54.062 54.062 56.399 -2.337 RESID 42 (L): CB 42.812 42.812 42.513 0.299 RESID 42 (L): H 7.719 7.719 7.880 -0.161 RESID 43 (D): N 122.791 122.791 125.836 -3.045 RESID 43 (D): HA 4.481 4.481 4.818 -0.337 RESID 43 (D): CA 52.656 52.656 52.866 -0.210 RESID 43 (D): CB 39.648 39.648 42.123 -2.475 RESID 43 (D): H 8.933 8.933 7.982 0.951 RESID 44 (D): N 114.917 114.917 119.664 -4.747 RESID 44 (D): HA 4.278 4.278 4.460 -0.182 RESID 44 (D): CA 56.875 56.875 56.770 0.105 RESID 44 (D): CB 40.000 40.000 40.336 -0.336 RESID 44 (D): H 8.281 8.281 8.821 -0.540 RESID 45 (R): N 118.140 118.140 117.482 0.658 RESID 45 (R): HA 4.366 4.366 4.329 0.037 RESID 45 (R): CA 55.117 55.117 56.336 -1.219 RESID 45 (R): CB 30.859 30.859 30.635 0.224 RESID 45 (R): H 8.500 8.500 8.208 0.292 RESID 46 (G): N 101.828 101.828 106.402 -4.574 RESID 46 (G): CA 45.273 45.273 45.050 0.223 RESID 46 (G): H 7.680 7.680 7.848 -0.168 RESID 47 (V): N 119.955 119.955 118.374 1.581 RESID 47 (V): HA 4.406 4.406 4.332 0.074 RESID 47 (V): CA 61.796 61.796 59.151 2.645 RESID 47 (V): CB 33.672 33.672 35.165 -1.493 RESID 47 (V): H 8.007 8.007 7.332 0.675 RESID 48 (I): N 128.406 128.406 127.648 0.758 RESID 48 (I): HA 4.202 4.202 3.997 0.205 RESID 48 (I): CA 59.687 59.687 60.977 -1.290 RESID 48 (I): CB 38.945 38.945 36.508 2.437 RESID 48 (I): H 8.145 8.145 8.233 -0.088 RESID 49 (R): N 123.765 123.765 128.045 -4.280 RESID 49 (R): HA 4.328 4.328 4.127 0.201 RESID 49 (R): CA 56.875 56.875 56.574 0.301 RESID 49 (R): CB 31.563 31.563 31.240 0.323 RESID 49 (R): H 7.447 7.447 7.651 -0.204 RESID 50 (I): N 121.094 121.094 119.712 1.382 RESID 50 (I): HA 3.414 3.414 3.858 -0.444 RESID 50 (I): CA 64.609 64.609 61.309 3.300 RESID 50 (I): H 8.284 8.284 8.237 0.047 RESID 51 (G): N 115.791 115.791 113.011 2.780 RESID 51 (G): CA 44.922 44.922 45.157 -0.235 RESID 51 (G): H 8.679 8.679 8.905 -0.226 RESID 52 (A): N 122.065 122.065 122.910 -0.845 RESID 52 (A): HA 4.246 4.246 4.535 -0.289 RESID 52 (A): CA 52.656 52.656 50.904 1.752 RESID 52 (A): CB 18.906 18.906 20.528 -1.622 RESID 52 (A): H 7.496 7.496 7.487 0.009 RESID 53 (E): N 121.468 121.468 122.463 -0.995 RESID 53 (E): HA 4.892 4.892 4.212 0.680 RESID 53 (E): CB 30.508 30.508 30.208 0.300 RESID 53 (E): H 8.427 8.427 8.586 -0.159 RESID 54 (V): N 117.437 117.437 124.483 -7.046 RESID 54 (V): HA 4.979 4.979 4.129 0.850 RESID 54 (V): CA 58.632 58.632 60.608 -1.976 RESID 54 (V): CB 35.781 35.781 33.204 2.577 RESID 54 (V): H 9.002 9.002 8.168 0.834 RESID 55 (K): N 123.906 123.906 124.488 -0.582 RESID 55 (K): HA 4.698 4.698 4.682 0.016 RESID 55 (K): CA 53.359 53.359 54.593 -1.234 RESID 55 (K): CB 35.781 35.781 34.805 0.976 RESID 55 (K): H 9.244 9.244 7.752 1.492 RESID 56 (D): N 118.562 118.562 119.062 -0.500 RESID 56 (D): HA 3.764 3.764 4.401 -0.637 RESID 56 (D): CA 56.172 56.172 55.741 0.431 RESID 56 (D): CB 40.000 40.000 40.661 -0.661 RESID 56 (D): H 8.176 8.176 8.432 -0.256 RESID 57 (G): N 112.515 112.515 111.162 1.353 RESID 57 (G): CA 45.625 45.625 45.337 0.288 RESID 57 (G): H 8.841 8.841 8.892 -0.051 RESID 58 (D): N 121.375 121.375 121.880 -0.505 RESID 58 (D): HA 4.532 4.532 4.966 -0.434 RESID 58 (D): CA 54.765 54.765 52.610 2.155 RESID 58 (D): CB 41.055 41.055 41.192 -0.137 RESID 58 (D): H 8.209 8.209 7.714 0.495 RESID 59 (L): N 119.828 119.828 123.040 -3.212 RESID 59 (L): HA 3.976 3.976 4.324 -0.348 RESID 59 (L): CA 56.875 56.875 54.088 2.787 RESID 59 (L): CB 44.219 44.219 42.355 1.864 RESID 59 (L): H 8.570 8.570 8.594 -0.024 RESID 60 (L): N 116.594 116.594 112.389 4.205 RESID 60 (L): HA 4.518 4.518 4.012 0.506 RESID 60 (L): CB 44.922 44.922 39.977 4.945 RESID 60 (L): H 8.816 8.816 8.094 0.722 RESID 61 (V): N 115.656 115.656 112.115 3.541 RESID 61 (V): HA 4.618 4.618 4.424 0.194 RESID 61 (V): CA 61.093 61.093 59.638 1.456 RESID 61 (V): CB 36.484 36.484 34.578 1.906 RESID 61 (V): H 7.322 7.322 7.338 -0.016 RESID 62 (G): N 117.191 117.191 111.535 5.656 RESID 62 (G): CA 45.625 45.625 44.386 1.239 RESID 62 (G): H 9.563 9.563 8.198 1.365 RESID 63 (K): N 127.584 127.584 126.949 0.635 RESID 63 (K): HA 5.328 5.328 4.681 0.647 RESID 63 (K): CA 56.172 56.172 55.672 0.500 RESID 63 (K): CB 35.078 35.078 35.132 -0.054 RESID 63 (K): H 8.712 8.712 8.008 0.704 RESID 64 (V): N 114.383 114.383 120.673 -6.290 RESID 64 (V): HA 5.523 5.523 5.169 0.354 RESID 64 (V): CA 57.578 57.578 60.311 -2.733 RESID 64 (V): CB 35.781 35.781 35.811 -0.030 RESID 64 (V): H 8.481 8.481 7.960 0.521 RESID 65 (T): N 118.431 118.431 112.668 5.763 RESID 65 (T): HA 4.602 4.602 4.907 -0.305 RESID 65 (T): CA 59.687 59.687 58.859 0.828 RESID 65 (T): CB 72.343 72.343 69.996 2.346 RESID 65 (T): H 8.637 8.637 8.155 0.482 RESID 66 (P): HA 4.557 4.557 4.797 -0.240 RESID 66 (P): CA 63.906 63.906 62.353 1.553 RESID 66 (P): CB 32.969 32.969 32.241 0.728 RESID 67 (K): N 122.359 122.359 122.255 0.104 RESID 67 (K): HA 4.391 4.391 4.600 -0.209 RESID 67 (K): CA 56.172 56.172 54.900 1.272 RESID 67 (K): CB 35.078 35.078 36.346 -1.268 RESID 67 (K): H 8.371 8.371 8.638 -0.267 RESID 68 (G): N 109.563 109.563 108.468 1.095 RESID 68 (G): CA 44.922 44.922 43.876 1.046 RESID 68 (G): H 8.583 8.583 8.250 0.333 RESID 69 (V): N 118.378 118.378 114.555 3.823 RESID 69 (V): HA 4.032 4.032 4.145 -0.113 RESID 69 (V): CA 63.203 63.203 64.104 -0.901 RESID 69 (V): CB 32.266 32.266 32.002 0.264 RESID 69 (V): H 8.235 8.235 8.274 -0.039 RESID 70 (T): N 114.484 114.484 112.666 1.818 RESID 70 (T): HA 4.281 4.281 4.062 0.219 RESID 70 (T): CA 62.500 62.500 64.381 -1.881 RESID 70 (T): CB 69.531 69.531 68.401 1.130 RESID 70 (T): H 8.085 8.085 7.954 0.131 RESID 71 (E): N 121.656 121.656 120.851 0.805 RESID 71 (E): HA 4.325 4.325 4.598 -0.273 RESID 71 (E): CA 56.172 56.172 55.639 0.533 RESID 71 (E): CB 30.859 30.859 29.666 1.193 RESID 71 (E): H 8.175 8.175 8.196 -0.021 RESID 72 (L): N 122.219 122.219 120.655 1.564 RESID 72 (L): HA 4.534 4.534 4.706 -0.172 RESID 72 (L): CA 54.765 54.765 53.280 1.485 RESID 72 (L): CB 42.812 42.812 45.151 -2.339 RESID 72 (L): H 7.770 7.770 7.545 0.225 RESID 73 (T): N 114.407 114.407 111.450 2.957 RESID 73 (T): HA 4.405 4.405 4.525 -0.120 RESID 73 (T): CA 61.093 61.093 60.036 1.056 RESID 73 (T): CB 70.937 70.937 71.124 -0.187 RESID 73 (T): H 8.869 8.869 8.365 0.504 RESID 74 (A): N 123.782 123.782 125.625 -1.843 RESID 74 (A): HA 4.026 4.026 4.044 -0.018 RESID 74 (A): CA 55.468 55.468 55.053 0.415 RESID 74 (A): CB 18.203 18.203 18.326 -0.123 RESID 74 (A): H 8.831 8.831 8.879 -0.048 RESID 75 (E): N 117.578 117.578 117.597 -0.019 RESID 75 (E): HA 4.043 4.043 4.028 0.015 RESID 75 (E): CA 59.687 59.687 59.531 0.156 RESID 75 (E): CB 29.453 29.453 29.216 0.237 RESID 75 (E): H 8.637 8.637 8.908 -0.271 RESID 76 (E): N 120.042 120.042 118.155 1.887 RESID 76 (E): HA 4.010 4.010 4.130 -0.120 RESID 76 (E): CA 58.281 58.281 58.221 0.060 RESID 76 (E): CB 30.859 30.859 29.488 1.371 RESID 76 (E): H 7.847 7.847 7.583 0.264 RESID 77 (R): N 119.687 119.687 119.389 0.298 RESID 77 (R): HA 3.975 3.975 4.126 -0.151 RESID 77 (R): CA 58.984 58.984 59.321 -0.337 RESID 77 (R): CB 30.156 30.156 30.343 -0.187 RESID 77 (R): H 8.452 8.452 7.859 0.593 RESID 78 (L): N 120.250 120.250 118.655 1.595 RESID 78 (L): HA 4.210 4.210 4.251 -0.041 RESID 78 (L): CA 56.875 56.875 57.690 -0.815 RESID 78 (L): CB 42.109 42.109 41.328 0.781 RESID 78 (L): H 7.685 7.685 7.859 -0.174 RESID 79 (L): N 119.265 119.265 119.890 -0.625 RESID 79 (L): HA 4.208 4.208 4.053 0.155 RESID 79 (L): CA 56.875 56.875 57.753 -0.878 RESID 79 (L): CB 42.109 42.109 41.531 0.578 RESID 79 (L): H 7.679 7.679 7.689 -0.010 RESID 80 (H): N 118.348 118.348 119.674 -1.326 RESID 80 (H): HA 4.422 4.422 4.284 0.138 RESID 80 (H): CA 57.578 57.578 58.731 -1.153 RESID 80 (H): CB 30.156 30.156 29.288 0.868 RESID 80 (H): H 8.127 8.127 7.725 0.402 RESID 81 (A): N 122.359 122.359 120.944 1.415 RESID 81 (A): HA 4.204 4.204 3.964 0.240 RESID 81 (A): CA 54.062 54.062 54.323 -0.261 RESID 81 (A): CB 18.906 18.906 18.022 0.884 RESID 81 (A): H 7.908 7.908 7.758 0.150 RESID 82 (I): N 117.705 117.705 117.883 -0.178 RESID 82 (I): HA 3.972 3.972 3.871 0.101 RESID 82 (I): CA 62.500 62.500 62.712 -0.212 RESID 82 (I): CB 38.594 38.594 37.312 1.282 RESID 82 (I): H 7.780 7.780 7.202 0.578 RESID 83 (F): N 120.528 120.528 118.398 2.130 RESID 83 (F): HA 4.633 4.633 4.357 0.276 RESID 83 (F): CA 58.281 58.281 59.557 -1.276 RESID 83 (F): CB 40.000 40.000 40.093 -0.093 RESID 83 (F): H 8.227 8.227 8.138 0.089 RESID 84 (G): N 110.328 110.328 106.929 3.399 RESID 84 (G): CA 45.625 45.625 45.324 0.301 RESID 84 (G): H 8.157 8.157 8.226 -0.069 RESID 85 (E): N 120.975 120.975 115.387 5.588 RESID 85 (E): HA 4.234 4.234 4.621 -0.387 RESID 85 (E): CA 57.226 57.226 54.813 2.413 RESID 85 (E): CB 30.156 30.156 31.501 -1.345 RESID 85 (E): H 8.374 8.374 8.030 0.344 RESID 86 (K): N 121.202 121.202 121.704 -0.502 RESID 86 (K): HA 4.291 4.291 4.148 0.143 RESID 86 (K): CA 56.172 56.172 56.588 -0.416 RESID 86 (K): CB 32.969 32.969 32.570 0.399 RESID 86 (K): H 8.230 8.230 8.560 -0.330 RESID 87 (A): N 124.596 124.596 123.917 0.679 RESID 87 (A): HA 4.236 4.236 4.493 -0.257 RESID 87 (A): CA 52.656 52.656 51.226 1.430 RESID 87 (A): CB 19.610 19.610 19.829 -0.219 RESID 87 (A): H 8.179 8.179 7.838 0.341 RESID 88 (R): N 120.688 120.688 121.306 -0.618 RESID 88 (R): HA 4.344 4.344 4.286 0.058 RESID 88 (R): CA 56.172 56.172 55.898 0.274 RESID 88 (R): CB 30.859 30.859 30.511 0.348 RESID 88 (R): H 8.274 8.274 8.373 -0.099 RESID 89 (E): N 124.469 124.469 122.517 1.952 RESID 89 (E): HA 4.575 4.575 4.631 -0.056 RESID 89 (E): CA 55.468 55.468 55.286 0.182 RESID 89 (E): CB 30.156 30.156 32.715 -2.559 RESID 89 (E): H 8.632 8.632 8.606 0.026 RESID 90 (V): N 114.440 114.440 119.702 -5.262 RESID 90 (V): HA 5.047 5.047 4.914 0.133 RESID 90 (V): CA 58.984 58.984 60.653 -1.669 RESID 90 (V): CB 36.484 36.484 35.549 0.935 RESID 90 (V): H 8.246 8.246 8.321 -0.075 RESID 91 (R): N 118.602 118.602 123.662 -5.060 RESID 91 (R): HA 4.771 4.771 4.697 0.074 RESID 91 (R): CB 33.672 33.672 33.775 -0.103 RESID 91 (R): H 9.062 9.062 8.982 0.080 RESID 92 (D): N 121.656 121.656 124.994 -3.338 RESID 92 (D): HA 4.754 4.754 4.746 0.008 RESID 92 (D): CB 41.406 41.406 40.417 0.989 RESID 92 (D): H 8.770 8.770 8.629 0.141 RESID 93 (T): N 124.654 124.654 113.659 10.995 RESID 93 (T): HA 4.586 4.586 4.476 0.110 RESID 93 (T): CA 60.390 60.390 61.267 -0.877 RESID 93 (T): CB 66.718 66.718 69.523 -2.805 RESID 93 (T): H 9.253 9.253 8.278 0.975 RESID 94 (S): N 117.437 117.437 118.947 -1.510 RESID 94 (S): HA 4.455 4.455 4.303 0.152 RESID 94 (S): CA 60.390 60.390 58.964 1.426 RESID 94 (S): CB 63.906 63.906 63.888 0.018 RESID 94 (S): H 8.564 8.564 7.581 0.983 RESID 95 (L): N 125.594 125.594 116.846 8.748 RESID 95 (L): HA 4.684 4.684 4.504 0.180 RESID 95 (L): CB 43.516 43.516 42.997 0.519 RESID 95 (L): H 8.964 8.964 8.121 0.843 RESID 96 (R): N 128.669 128.669 122.572 6.097 RESID 96 (R): HA 5.061 5.061 4.437 0.624 RESID 96 (R): CA 54.062 54.062 55.245 -1.183 RESID 96 (R): CB 34.375 34.375 30.424 3.951 RESID 96 (R): H 8.709 8.709 8.473 0.236 RESID 97 (V): N 121.375 121.375 128.046 -6.671 RESID 97 (V): HA 3.386 3.386 4.495 -1.109 RESID 97 (V): CA 61.093 61.093 59.527 1.566 RESID 97 (V): CB 32.266 32.266 33.470 -1.204 RESID 97 (V): H 8.745 8.745 8.537 0.208 RESID 98 (P): HA 4.543 4.543 4.522 0.021 RESID 98 (P): CA 62.500 62.500 62.481 0.019 RESID 98 (P): CB 32.969 32.969 32.425 0.544 RESID 99 (H): N 118.140 118.140 117.060 1.080 RESID 99 (H): HA 4.272 4.272 4.379 -0.107 RESID 99 (H): CA 58.281 58.281 56.794 1.486 RESID 99 (H): CB 30.156 30.156 29.547 0.609 RESID 99 (H): H 8.368 8.368 8.378 -0.010 RESID 100 (G): N 116.101 116.101 115.586 0.515 RESID 100 (G): CA 45.625 45.625 45.269 0.356 RESID 100 (G): H 9.411 9.411 8.903 0.508 RESID 101 (G): N 108.798 108.798 109.736 -0.938 RESID 101 (G): CA 45.625 45.625 45.546 0.079 RESID 101 (G): H 8.399 8.399 7.823 0.576 RESID 102 (G): N 105.967 105.967 109.996 -4.029 RESID 102 (G): CA 45.625 45.625 45.163 0.461 RESID 102 (G): H 8.310 8.310 8.379 -0.069 RESID 103 (G): N 107.574 107.574 107.450 0.124 RESID 103 (G): CA 46.328 46.328 43.730 2.598 RESID 103 (G): H 8.075 8.075 7.474 0.601 RESID 104 (I): N 122.219 122.219 118.491 3.728 RESID 104 (I): HA 5.075 5.075 4.403 0.672 RESID 104 (I): CA 58.281 58.281 60.299 -2.018 RESID 104 (I): CB 40.703 40.703 42.764 -2.061 RESID 104 (I): H 8.269 8.269 7.927 0.342 RESID 105 (I): N 124.237 124.237 124.737 -0.500 RESID 105 (I): HA 4.312 4.312 4.318 -0.006 RESID 105 (I): CA 60.390 60.390 60.977 -0.587 RESID 105 (I): CB 34.375 34.375 35.025 -0.650 RESID 105 (I): H 8.965 8.965 8.403 0.562 RESID 106 (H): N 135.053 135.053 128.634 6.419 RESID 106 (H): HA 4.506 4.506 4.698 -0.192 RESID 106 (H): CA 57.578 57.578 56.409 1.169 RESID 106 (H): CB 33.672 33.672 31.596 2.076 RESID 106 (H): H 9.604 9.604 8.455 1.149 RESID 107 (D): N 112.528 112.528 118.490 -5.962 RESID 107 (D): HA 4.707 4.707 4.733 -0.026 RESID 107 (D): CB 42.812 42.812 45.305 -2.493 RESID 107 (D): H 7.930 7.930 7.758 0.172 RESID 108 (V): N 121.656 121.656 120.266 1.390 RESID 108 (V): HA 5.028 5.028 4.601 0.427 RESID 108 (V): CA 61.796 61.796 61.164 0.632 RESID 108 (V): CB 36.484 36.484 35.121 1.363 RESID 108 (V): H 8.325 8.325 8.420 -0.095 RESID 109 (K): N 126.798 126.798 128.013 -1.215 RESID 109 (K): HA 4.676 4.676 4.646 0.030 RESID 109 (K): CB 37.187 37.187 34.656 2.531 RESID 109 (K): H 9.417 9.417 9.075 0.342 RESID 110 (V): N 121.892 121.892 123.629 -1.737 RESID 110 (V): HA 4.676 4.676 4.312 0.364 RESID 110 (V): CB 33.672 33.672 33.777 -0.105 RESID 110 (V): H 8.206 8.206 8.189 0.017 RESID 111 (F): N 126.578 126.578 127.851 -1.273 RESID 111 (F): HA 4.995 4.995 4.798 0.197 RESID 111 (F): CA 56.172 56.172 55.990 0.181 RESID 111 (F): CB 42.109 42.109 41.167 0.942 RESID 111 (F): H 9.459 9.459 8.912 0.547 RESID 112 (N): N 121.797 121.797 119.688 2.109 RESID 112 (N): HA 5.425 5.425 5.101 0.324 RESID 112 (N): CA 52.656 52.656 51.913 0.743 RESID 112 (N): CB 42.109 42.109 41.890 0.219 RESID 112 (N): H 10.663 10.663 8.656 2.007 RESID 113 (R): N 130.516 130.516 125.500 5.016 RESID 113 (R): HA 4.435 4.435 4.378 0.057 RESID 113 (R): CA 59.687 59.687 58.593 1.094 RESID 113 (R): CB 30.859 30.859 30.076 0.783 RESID 113 (R): H 9.138 9.138 9.107 0.031 RESID 114 (E): N 119.008 119.008 119.759 -0.751 RESID 114 (E): HA 4.142 4.142 4.109 0.033 RESID 114 (E): CA 58.281 58.281 58.597 -0.316 RESID 114 (E): CB 29.453 29.453 28.866 0.587 RESID 114 (E): H 8.924 8.924 8.233 0.691 RESID 115 (D): N 116.593 116.593 118.822 -2.229 RESID 115 (D): HA 4.869 4.869 4.563 0.306 RESID 115 (D): CA 54.062 54.062 54.776 -0.715 RESID 115 (D): CB 42.109 42.109 41.635 0.474 RESID 115 (D): H 7.356 7.356 7.696 -0.340 RESID 116 (G): N 106.689 106.689 108.391 -1.702 RESID 116 (G): CA 44.922 44.922 44.565 0.357 RESID 116 (G): H 7.918 7.918 7.805 0.113 RESID 117 (D): N 119.329 119.329 121.179 -1.850 RESID 117 (D): HA 4.632 4.632 4.598 0.034 RESID 117 (D): CA 55.468 55.468 53.875 1.593 RESID 117 (D): CB 41.406 41.406 42.107 -0.701 RESID 117 (D): H 7.220 7.220 7.784 -0.564 RESID 118 (E): N 123.484 123.484 125.280 -1.796 RESID 118 (E): HA 4.240 4.240 4.393 -0.153 RESID 118 (E): CA 56.875 56.875 56.875 0.000 RESID 118 (E): CB 29.453 29.453 30.466 -1.013 RESID 118 (E): H 8.626 8.626 8.562 0.064 RESID 119 (L): N 129.139 129.139 127.464 1.675 RESID 119 (L): HA 4.759 4.759 4.673 0.086 RESID 119 (L): CB 44.219 44.219 44.042 0.177 RESID 119 (L): H 8.106 8.106 8.310 -0.204 RESID 120 (P): CB 31.914 31.914 31.370 0.544 RESID 121 (P): HA 4.269 4.269 4.334 -0.065 RESID 121 (P): CA 63.906 63.906 63.630 0.276 RESID 121 (P): CB 31.563 31.563 31.140 0.423 RESID 122 (G): N 112.656 112.656 111.259 1.397 RESID 122 (G): CA 45.625 45.625 44.883 0.742 RESID 122 (G): H 8.827 8.827 8.702 0.125 RESID 123 (V): N 119.406 119.406 118.720 0.686 RESID 123 (V): HA 4.017 4.017 4.545 -0.528 RESID 123 (V): CA 62.851 62.851 61.164 1.687 RESID 123 (V): CB 32.266 32.266 34.126 -1.860 RESID 123 (V): H 7.845 7.845 7.370 0.475 RESID 124 (N): N 124.609 124.609 123.572 1.037 RESID 124 (N): HA 4.877 4.877 4.907 -0.030 RESID 124 (N): CA 54.765 54.765 53.680 1.085 RESID 124 (N): CB 40.000 40.000 40.614 -0.614 RESID 124 (N): H 9.206 9.206 9.072 0.134 RESID 125 (Q): N 117.959 117.959 114.862 3.097 RESID 125 (Q): HA 5.234 5.234 4.596 0.638 RESID 125 (Q): CA 56.172 56.172 55.134 1.038 RESID 125 (Q): CB 33.672 33.672 33.395 0.277 RESID 125 (Q): H 7.756 7.756 7.578 0.178 RESID 126 (L): N 125.559 125.559 122.267 3.292 RESID 126 (L): HA 5.261 5.261 4.947 0.314 RESID 126 (L): CA 54.765 54.765 54.394 0.371 RESID 126 (L): CB 47.734 47.734 46.210 1.524 RESID 126 (L): H 8.866 8.866 8.177 0.689 RESID 127 (V): N 126.578 126.578 123.941 2.637 RESID 127 (V): HA 5.127 5.127 4.569 0.558 RESID 127 (V): CA 60.390 60.390 60.966 -0.576 RESID 127 (V): CB 35.078 35.078 35.793 -0.715 RESID 127 (V): H 9.367 9.367 8.989 0.378 RESID 128 (R): N 126.578 126.578 126.168 0.410 RESID 128 (R): HA 5.259 5.259 5.125 0.134 RESID 128 (R): CA 54.765 54.765 54.632 0.133 RESID 128 (R): CB 33.672 33.672 33.570 0.102 RESID 128 (R): H 9.502 9.502 9.034 0.468 RESID 129 (V): N 123.977 123.977 123.509 0.468 RESID 129 (V): HA 4.489 4.489 4.245 0.244 RESID 129 (V): CA 61.093 61.093 62.151 -1.058 RESID 129 (V): CB 35.078 35.078 33.434 1.644 RESID 129 (V): H 9.051 9.051 8.191 0.860 RESID 130 (Y): N 124.673 124.673 125.287 -0.614 RESID 130 (Y): HA 5.419 5.419 5.037 0.382 RESID 130 (Y): CA 56.172 56.172 56.585 -0.413 RESID 130 (Y): CB 39.297 39.297 40.510 -1.213 RESID 130 (Y): H 8.650 8.650 8.872 -0.222 RESID 131 (I): N 125.227 125.227 123.992 1.235 RESID 131 (I): HA 4.869 4.869 4.639 0.230 RESID 131 (I): CB 40.000 40.000 41.387 -1.387 RESID 131 (I): H 9.509 9.509 8.179 1.330 RESID 132 (V): N 126.859 126.859 124.290 2.569 RESID 132 (V): HA 4.729 4.729 5.166 -0.437 RESID 132 (V): CA 61.093 61.093 59.545 1.548 RESID 132 (V): CB 33.672 33.672 34.142 -0.470 RESID 132 (V): H 9.606 9.606 8.081 1.525 RESID 133 (Q): N 128.406 128.406 124.761 3.645 RESID 133 (Q): HA 4.751 4.751 4.493 0.258 RESID 133 (Q): CA 54.765 54.765 55.008 -0.243 RESID 133 (Q): CB 31.563 31.563 29.146 2.417 RESID 133 (Q): H 9.153 9.153 8.178 0.975 RESID 134 (K): N 122.929 122.929 125.295 -2.366 RESID 134 (K): HA 4.725 4.725 4.371 0.354 RESID 134 (K): CA 56.172 56.172 55.395 0.777 RESID 134 (K): CB 33.320 33.320 33.629 -0.309 RESID 134 (K): H 8.561 8.561 8.553 0.008 RESID 135 (R): N 123.484 123.484 125.070 -1.586 RESID 135 (R): HA 4.503 4.503 4.197 0.306 RESID 135 (R): CA 55.468 55.468 56.504 -1.036 RESID 135 (R): CB 32.266 32.266 30.947 1.319 RESID 135 (R): H 8.596 8.596 8.366 0.230 RESID 136 (K): N 123.906 123.906 119.382 4.524 RESID 136 (K): HA 4.467 4.467 4.521 -0.054 RESID 136 (K): CA 56.172 56.172 55.111 1.061 RESID 136 (K): CB 32.969 32.969 33.617 -0.648 RESID 136 (K): H 8.608 8.608 8.193 0.415 RESID 137 (I): N 123.571 123.571 118.335 5.236 RESID 137 (I): HA 4.184 4.184 4.046 0.138 RESID 137 (I): CA 61.093 61.093 61.964 -0.871 RESID 137 (I): CB 38.594 38.594 38.174 0.420 RESID 137 (I): H 8.353 8.353 8.289 0.064 RESID 138 (S): N 119.547 119.547 120.404 -0.857 RESID 138 (S): HA 4.503 4.503 4.357 0.146 RESID 138 (S): CA 58.281 58.281 59.160 -0.879 RESID 138 (S): CB 63.906 63.906 63.633 0.273 RESID 138 (S): H 8.410 8.410 8.338 0.073 RESID 139 (E): N 123.281 123.281 127.152 -3.871 RESID 139 (E): HA 4.307 4.307 4.306 0.001 RESID 139 (E): CA 56.875 56.875 57.064 -0.189 RESID 139 (E): CB 30.156 30.156 29.779 0.377 RESID 139 (E): H 8.489 8.489 8.830 -0.341 RESID 140 (G): N 109.792 109.792 108.809 0.983 RESID 140 (G): CA 45.625 45.625 44.713 0.912 RESID 140 (G): H 8.418 8.418 8.233 0.185 N HA C CA CB H RESID 5 (Y): -1.774 -0.023 ----- 1.688 0.749 -0.243 RESID 6 (T): -2.686 0.354 ----- -0.444 0.710 -0.549 RESID 7 (S): -1.145 -0.107 ----- -0.087 0.534 0.214 RESID 8 (I): -0.593 0.411 ----- -0.911 1.467 -0.087 RESID 9 (H): 0.556 -0.033 ----- ----- -0.068 0.123 RESID 10 (I): 4.005 0.431 ----- ----- 1.144 -0.452 RESID 11 (E): 0.743 -0.109 ----- -1.153 0.822 0.014 RESID 12 (E): 2.497 0.221 ----- -1.337 1.204 -0.350 RESID 13 (Y): -2.518 0.027 ----- ----- 1.761 -0.022 RESID 14 (E): -1.262 0.890 ----- -0.314 1.516 0.146 RESID 15 (S): -2.134 -0.184 ----- -0.760 0.721 0.557 RESID 16 (E): 1.837 0.281 ----- 0.322 -0.357 0.404 RESID 17 (A): -2.481 0.654 ----- -1.430 0.367 0.704 RESID 18 (R): 0.037 0.152 ----- 0.266 3.095 1.641 RESID 19 (D): -2.942 0.082 ----- 1.049 0.216 0.231 RESID 20 (T): -1.491 0.677 ----- -0.410 3.413 -0.599 RESID 21 (K): ----- -0.253 ----- 1.258 0.594 ----- RESID 22 (L): -4.379 -0.010 ----- -0.466 0.405 0.435 RESID 23 (G): -1.480 ----- ----- -1.016 ----- -0.155 RESID 24 (P): ----- 0.269 ----- 1.437 -1.475 ----- RESID 25 (E): 0.362 0.155 ----- -0.443 0.802 -0.391 RESID 26 (E): 0.986 0.202 ----- -0.941 2.640 0.494 RESID 27 (I): 5.244 0.786 ----- -1.438 -1.665 -0.150 RESID 28 (T): 4.810 -0.137 ----- -1.140 -2.559 -0.185 RESID 29 (R): -1.260 -0.410 ----- 0.006 0.926 -0.467 RESID 30 (D): 0.428 -0.100 ----- -0.441 -3.732 0.081 RESID 31 (I): 0.383 -0.450 ----- 0.955 4.004 -0.607 RESID 32 (P): ----- -0.199 ----- 0.512 0.021 ----- RESID 33 (N): -3.428 -0.169 ----- 1.299 0.853 0.250 RESID 34 (V): -2.178 -0.042 ----- 0.832 0.144 -0.197 RESID 35 (G): 2.162 ----- ----- -0.440 ----- 0.129 RESID 36 (E): -4.653 -0.072 ----- 0.936 0.151 -0.420 RESID 37 (D): -2.229 -0.168 ----- 0.611 0.010 0.083 RESID 38 (A): 0.221 -0.196 ----- -0.777 -0.504 -0.031 RESID 39 (L): 5.416 -0.463 ----- 0.849 1.442 0.311 RESID 40 (R): -1.692 -0.070 ----- 1.270 0.301 -0.627 RESID 41 (N): -1.079 0.220 ----- 0.397 -0.471 0.785 RESID 42 (L): -2.982 0.250 ----- -2.337 0.299 -0.161 RESID 43 (D): -3.045 -0.337 ----- -0.210 -2.475 0.951 RESID 44 (D): -4.747 -0.182 ----- 0.105 -0.336 -0.540 RESID 45 (R): 0.658 0.037 ----- -1.219 0.224 0.292 RESID 46 (G): -4.574 ----- ----- 0.223 ----- -0.168 RESID 47 (V): 1.581 0.074 ----- 2.645 -1.493 0.675 RESID 48 (I): 0.758 0.205 ----- -1.290 2.437 -0.088 RESID 49 (R): -4.280 0.201 ----- 0.301 0.323 -0.204 RESID 50 (I): 1.382 -0.444 ----- 3.300 ----- 0.047 RESID 51 (G): 2.780 ----- ----- -0.235 ----- -0.226 RESID 52 (A): -0.845 -0.289 ----- 1.752 -1.622 0.009 RESID 53 (E): -0.995 0.680 ----- ----- 0.300 -0.159 RESID 54 (V): -7.046 0.850 ----- -1.976 2.577 0.834 RESID 55 (K): -0.582 0.016 ----- -1.234 0.976 1.492 RESID 56 (D): -0.500 -0.637 ----- 0.431 -0.661 -0.256 RESID 57 (G): 1.353 ----- ----- 0.288 ----- -0.051 RESID 58 (D): -0.505 -0.434 ----- 2.155 -0.137 0.495 RESID 59 (L): -3.212 -0.348 ----- 2.787 1.864 -0.024 RESID 60 (L): 4.205 0.506 ----- ----- 4.945 0.722 RESID 61 (V): 3.541 0.194 ----- 1.456 1.906 -0.016 RESID 62 (G): 5.656 ----- ----- 1.239 ----- 1.365 RESID 63 (K): 0.635 0.647 ----- 0.500 -0.054 0.704 RESID 64 (V): -6.290 0.354 ----- -2.733 -0.030 0.521 RESID 65 (T): 5.763 -0.305 ----- 0.828 2.346 0.482 RESID 66 (P): ----- -0.240 ----- 1.553 0.728 ----- RESID 67 (K): 0.104 -0.209 ----- 1.272 -1.268 -0.267 RESID 68 (G): 1.095 ----- ----- 1.046 ----- 0.333 RESID 69 (V): 3.823 -0.113 ----- -0.901 0.264 -0.039 RESID 70 (T): 1.818 0.219 ----- -1.881 1.130 0.131 RESID 71 (E): 0.805 -0.273 ----- 0.533 1.193 -0.021 RESID 72 (L): 1.564 -0.172 ----- 1.485 -2.339 0.225 RESID 73 (T): 2.957 -0.120 ----- 1.056 -0.187 0.504 RESID 74 (A): -1.843 -0.018 ----- 0.415 -0.123 -0.048 RESID 75 (E): -0.019 0.015 ----- 0.156 0.237 -0.271 RESID 76 (E): 1.887 -0.120 ----- 0.060 1.371 0.264 RESID 77 (R): 0.298 -0.151 ----- -0.337 -0.187 0.593 RESID 78 (L): 1.595 -0.041 ----- -0.815 0.781 -0.174 RESID 79 (L): -0.625 0.155 ----- -0.878 0.578 -0.010 RESID 80 (H): -1.326 0.138 ----- -1.153 0.868 0.402 RESID 81 (A): 1.415 0.240 ----- -0.261 0.884 0.150 RESID 82 (I): -0.178 0.101 ----- -0.212 1.282 0.578 RESID 83 (F): 2.130 0.276 ----- -1.276 -0.093 0.089 RESID 84 (G): 3.399 ----- ----- 0.301 ----- -0.069 RESID 85 (E): 5.588 -0.387 ----- 2.413 -1.345 0.344 RESID 86 (K): -0.502 0.143 ----- -0.416 0.399 -0.330 RESID 87 (A): 0.679 -0.257 ----- 1.430 -0.219 0.341 RESID 88 (R): -0.618 0.058 ----- 0.274 0.348 -0.099 RESID 89 (E): 1.952 -0.056 ----- 0.182 -2.559 0.026 RESID 90 (V): -5.262 0.133 ----- -1.669 0.935 -0.075 RESID 91 (R): -5.060 0.074 ----- ----- -0.103 0.080 RESID 92 (D): -3.338 0.008 ----- ----- 0.989 0.141 RESID 93 (T): 10.995 0.110 ----- -0.877 -2.805 0.975 RESID 94 (S): -1.510 0.152 ----- 1.426 0.018 0.983 RESID 95 (L): 8.748 0.180 ----- ----- 0.519 0.843 RESID 96 (R): 6.097 0.624 ----- -1.183 3.951 0.236 RESID 97 (V): -6.671 -1.109 ----- 1.566 -1.204 0.208 RESID 98 (P): ----- 0.021 ----- 0.019 0.544 ----- RESID 99 (H): 1.080 -0.107 ----- 1.486 0.609 -0.010 RESID 100 (G): 0.515 ----- ----- 0.356 ----- 0.508 RESID 101 (G): -0.938 ----- ----- 0.079 ----- 0.576 RESID 102 (G): -4.029 ----- ----- 0.461 ----- -0.069 RESID 103 (G): 0.124 ----- ----- 2.598 ----- 0.601 RESID 104 (I): 3.728 0.672 ----- -2.018 -2.061 0.342 RESID 105 (I): -0.500 -0.006 ----- -0.587 -0.650 0.562 RESID 106 (H): 6.419 -0.192 ----- 1.169 2.076 1.149 RESID 107 (D): -5.962 -0.026 ----- ----- -2.493 0.172 RESID 108 (V): 1.390 0.427 ----- 0.632 1.363 -0.095 RESID 109 (K): -1.215 0.030 ----- ----- 2.531 0.342 RESID 110 (V): -1.737 0.364 ----- ----- -0.105 0.017 RESID 111 (F): -1.273 0.197 ----- 0.181 0.942 0.547 RESID 112 (N): 2.109 0.324 ----- 0.743 0.219 2.007 RESID 113 (R): 5.016 0.057 ----- 1.094 0.783 0.031 RESID 114 (E): -0.751 0.033 ----- -0.316 0.587 0.691 RESID 115 (D): -2.229 0.306 ----- -0.715 0.474 -0.340 RESID 116 (G): -1.702 ----- ----- 0.357 ----- 0.113 RESID 117 (D): -1.850 0.034 ----- 1.593 -0.701 -0.564 RESID 118 (E): -1.796 -0.153 ----- 0.000 -1.013 0.064 RESID 119 (L): 1.675 0.086 ----- ----- 0.177 -0.204 RESID 120 (P): ----- ----- ----- ----- 0.544 ----- RESID 121 (P): ----- -0.065 ----- 0.276 0.423 ----- RESID 122 (G): 1.397 ----- ----- 0.742 ----- 0.125 RESID 123 (V): 0.686 -0.528 ----- 1.687 -1.860 0.475 RESID 124 (N): 1.037 -0.030 ----- 1.085 -0.614 0.134 RESID 125 (Q): 3.097 0.638 ----- 1.038 0.277 0.178 RESID 126 (L): 3.292 0.314 ----- 0.371 1.524 0.689 RESID 127 (V): 2.637 0.558 ----- -0.576 -0.715 0.378 RESID 128 (R): 0.410 0.134 ----- 0.133 0.102 0.468 RESID 129 (V): 0.468 0.244 ----- -1.058 1.644 0.860 RESID 130 (Y): -0.614 0.382 ----- -0.413 -1.213 -0.222 RESID 131 (I): 1.235 0.230 ----- ----- -1.387 1.330 RESID 132 (V): 2.569 -0.437 ----- 1.548 -0.470 1.525 RESID 133 (Q): 3.645 0.258 ----- -0.243 2.417 0.975 RESID 134 (K): -2.366 0.354 ----- 0.777 -0.309 0.008 RESID 135 (R): -1.586 0.306 ----- -1.036 1.319 0.230 RESID 136 (K): 4.524 -0.054 ----- 1.061 -0.648 0.415 RESID 137 (I): 5.236 0.138 ----- -0.871 0.420 0.064 RESID 138 (S): -0.857 0.146 ----- -0.879 0.273 0.073 RESID 139 (E): -3.871 0.001 ----- -0.189 0.377 -0.341 RESID 140 (G): 0.983 ----- ----- 0.912 ----- 0.185 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 130 Average Difference: -0.197 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 150 Average Difference: -0.058 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 123 Average Difference: -0.180 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 121 Average Difference: -0.324 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 130 Average Difference: -0.213 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 119.763 -0.638 RESID 4 (V): HA 4.070 4.070 4.106 -0.036 RESID 4 (V): CA 62.500 62.500 61.110 1.390 RESID 4 (V): CB 32.969 32.969 33.369 -0.400 RESID 4 (V): H 7.998 7.998 8.176 -0.178 RESID 5 (Y): N 122.640 122.640 124.758 -2.118 RESID 5 (Y): HA 4.674 4.674 4.782 -0.108 RESID 5 (Y): CA 58.281 58.281 57.352 0.929 RESID 5 (Y): CB 38.594 38.594 38.549 0.045 RESID 5 (Y): H 8.305 8.305 8.421 -0.116 RESID 6 (T): N 114.861 114.861 116.149 -1.288 RESID 6 (T): HA 4.548 4.548 4.746 -0.198 RESID 6 (T): CA 61.796 61.796 60.256 1.540 RESID 6 (T): CB 70.234 70.234 70.481 -0.247 RESID 6 (T): H 8.003 8.003 8.270 -0.267 RESID 7 (S): N 118.140 118.140 115.148 2.992 RESID 7 (S): HA 4.600 4.600 4.375 0.225 RESID 7 (S): CA 57.578 57.578 58.625 -1.047 RESID 7 (S): CB 64.609 64.609 63.322 1.286 RESID 7 (S): H 8.487 8.487 8.187 0.300 RESID 8 (I): N 121.375 121.375 121.163 0.212 RESID 8 (I): HA 4.627 4.627 4.177 0.450 RESID 8 (I): CA 60.390 60.390 61.336 -0.946 RESID 8 (I): CB 40.000 40.000 38.041 1.959 RESID 8 (I): H 8.139 8.139 8.202 -0.063 RESID 9 (H): N 125.734 125.734 125.916 -0.182 RESID 9 (H): HA 4.768 4.768 4.807 -0.039 RESID 9 (H): CB 32.617 32.617 33.831 -1.214 RESID 9 (H): H 8.743 8.743 8.429 0.314 RESID 10 (I): N 125.875 125.875 121.289 4.586 RESID 10 (I): HA 4.806 4.806 4.935 -0.129 RESID 10 (I): CB 39.297 39.297 41.360 -2.063 RESID 10 (I): H 8.035 8.035 8.679 -0.644 RESID 11 (E): N 129.438 129.438 126.257 3.181 RESID 11 (E): HA 4.472 4.472 4.452 0.020 RESID 11 (E): CA 54.062 54.062 55.341 -1.279 RESID 11 (E): CB 32.617 32.617 31.576 1.041 RESID 11 (E): H 8.934 8.934 8.965 -0.031 RESID 12 (E): N 123.983 123.983 118.348 5.635 RESID 12 (E): HA 4.752 4.752 4.672 0.080 RESID 12 (E): CA 54.062 54.062 54.952 -0.890 RESID 12 (E): CB 32.617 32.617 30.767 1.851 RESID 12 (E): H 8.192 8.192 8.263 -0.071 RESID 13 (Y): N 122.826 122.826 124.178 -1.352 RESID 13 (Y): HA 4.741 4.741 4.765 -0.024 RESID 13 (Y): CB 42.812 42.812 41.342 1.470 RESID 13 (Y): H 8.926 8.926 7.949 0.977 RESID 14 (E): N 119.329 119.329 123.540 -4.211 RESID 14 (E): HA 5.647 5.647 4.676 0.971 RESID 14 (E): CA 54.765 54.765 55.375 -0.610 RESID 14 (E): CB 34.375 34.375 32.697 1.678 RESID 14 (E): H 8.716 8.716 8.626 0.090 RESID 15 (S): N 116.172 116.172 117.972 -1.800 RESID 15 (S): HA 4.616 4.616 4.715 -0.099 RESID 15 (S): CA 57.578 57.578 58.127 -0.549 RESID 15 (S): CB 66.015 66.015 64.915 1.100 RESID 15 (S): H 8.922 8.922 8.335 0.587 RESID 16 (E): N 125.172 125.172 125.576 -0.404 RESID 16 (E): HA 5.082 5.082 4.919 0.163 RESID 16 (E): CA 54.062 54.062 53.882 0.180 RESID 16 (E): CB 32.969 32.969 33.360 -0.391 RESID 16 (E): H 8.587 8.587 8.224 0.363 RESID 17 (A): N 124.890 124.890 127.685 -2.795 RESID 17 (A): HA 4.969 4.969 4.388 0.581 RESID 17 (A): CA 50.547 50.547 51.863 -1.316 RESID 17 (A): CB 19.610 19.610 19.247 0.363 RESID 17 (A): H 9.000 9.000 8.336 0.664 RESID 18 (R): N 125.376 125.376 124.280 1.096 RESID 18 (R): HA 5.175 5.175 4.938 0.237 RESID 18 (R): CA 54.765 54.765 55.296 -0.531 RESID 18 (R): CB 34.375 34.375 31.563 2.812 RESID 18 (R): H 9.624 9.624 7.952 1.671 RESID 19 (D): N 119.828 119.828 125.105 -5.277 RESID 19 (D): HA 4.685 4.685 4.583 0.102 RESID 19 (D): CA 55.117 55.117 55.257 -0.140 RESID 19 (D): CB 41.406 41.406 41.252 0.154 RESID 19 (D): H 8.420 8.420 8.526 -0.106 RESID 20 (T): N 112.948 112.948 115.266 -2.318 RESID 20 (T): HA 4.979 4.979 4.369 0.610 RESID 20 (T): CA 60.390 60.390 60.809 -0.418 RESID 20 (T): CB 73.046 73.046 70.294 2.752 RESID 20 (T): H 7.602 7.602 8.168 -0.566 RESID 21 (K): HA 4.146 4.146 4.410 -0.264 RESID 21 (K): CA 58.984 58.984 57.468 1.516 RESID 21 (K): CB 32.266 32.266 31.593 0.673 RESID 22 (L): N 117.346 117.346 120.028 -2.682 RESID 22 (L): HA 4.532 4.532 4.388 0.144 RESID 22 (L): CA 54.062 54.062 54.678 -0.616 RESID 22 (L): CB 42.812 42.812 42.872 -0.060 RESID 22 (L): H 7.848 7.848 7.356 0.492 RESID 23 (G): N 108.437 108.437 108.816 -0.379 RESID 23 (G): CA 43.516 43.516 44.204 -0.688 RESID 23 (G): H 7.407 7.407 7.448 -0.041 RESID 24 (P): HA 4.894 4.894 4.604 0.290 RESID 24 (P): CA 63.906 63.906 62.565 1.341 RESID 24 (P): CB 31.563 31.563 32.856 -1.293 RESID 25 (E): N 118.281 118.281 118.484 -0.203 RESID 25 (E): HA 4.621 4.621 4.414 0.207 RESID 25 (E): CA 56.523 56.523 56.397 0.126 RESID 25 (E): CB 32.266 32.266 30.805 1.461 RESID 25 (E): H 8.341 8.341 8.895 -0.554 RESID 26 (E): N 119.406 119.406 120.117 -0.711 RESID 26 (E): HA 4.710 4.710 4.471 0.239 RESID 26 (E): CA 54.765 54.765 55.769 -1.004 RESID 26 (E): CB 33.672 33.672 30.860 2.812 RESID 26 (E): H 8.336 8.336 7.816 0.520 RESID 27 (I): N 127.472 127.472 122.115 5.357 RESID 27 (I): HA 5.009 5.009 4.235 0.774 RESID 27 (I): CA 60.390 60.390 61.178 -0.788 RESID 27 (I): CB 37.187 37.187 38.951 -1.764 RESID 27 (I): H 8.405 8.405 8.397 0.008 RESID 28 (T): N 124.387 124.387 120.223 4.164 RESID 28 (T): HA 4.492 4.492 4.592 -0.100 RESID 28 (T): CA 59.687 59.687 60.873 -1.186 RESID 28 (T): CB 68.125 68.125 70.617 -2.492 RESID 28 (T): H 8.191 8.191 8.405 -0.214 RESID 29 (R): N 120.568 120.568 120.961 -0.393 RESID 29 (R): HA 4.202 4.202 4.633 -0.431 RESID 29 (R): CA 55.468 55.468 55.148 0.320 RESID 29 (R): CB 32.266 32.266 30.786 1.480 RESID 29 (R): H 7.995 7.995 8.461 -0.466 RESID 30 (D): N 123.906 123.906 123.635 0.271 RESID 30 (D): HA 4.619 4.619 4.672 -0.053 RESID 30 (D): CA 53.359 53.359 53.691 -0.332 RESID 30 (D): CB 38.594 38.594 42.507 -3.913 RESID 30 (D): H 8.784 8.784 8.599 0.185 RESID 31 (I): N 123.422 123.422 122.871 0.551 RESID 31 (I): HA 4.063 4.063 4.479 -0.416 RESID 31 (I): CA 57.578 57.578 56.735 0.843 RESID 31 (I): CB 40.703 40.703 36.471 4.232 RESID 31 (I): H 7.404 7.404 8.090 -0.686 RESID 32 (P): HA 4.273 4.273 4.547 -0.274 RESID 32 (P): CA 63.554 63.554 62.968 0.586 RESID 32 (P): CB 32.266 32.266 32.442 -0.176 RESID 33 (N): N 114.027 114.027 113.367 0.660 RESID 33 (N): HA 4.269 4.269 4.289 -0.020 RESID 33 (N): CA 55.117 55.117 54.187 0.930 RESID 33 (N): CB 37.891 37.891 37.690 0.201 RESID 33 (N): H 8.880 8.880 8.704 0.176 RESID 34 (V): N 117.111 117.111 119.278 -2.167 RESID 34 (V): HA 4.249 4.249 4.261 -0.012 RESID 34 (V): CA 62.148 62.148 61.611 0.537 RESID 34 (V): CB 33.672 33.672 33.597 0.075 RESID 34 (V): H 7.328 7.328 7.487 -0.159 RESID 35 (G): N 113.600 113.600 112.516 1.084 RESID 35 (G): CA 44.219 44.219 44.451 -0.232 RESID 35 (G): H 8.653 8.653 8.293 0.360 RESID 36 (E): N 118.562 118.562 120.010 -1.448 RESID 36 (E): HA 3.888 3.888 4.003 -0.115 RESID 36 (E): CA 59.687 59.687 58.432 1.254 RESID 36 (E): CB 29.453 29.453 29.707 -0.254 RESID 36 (E): H 8.457 8.457 8.746 -0.289 RESID 37 (D): N 118.140 118.140 119.307 -1.167 RESID 37 (D): HA 4.335 4.335 4.390 -0.055 RESID 37 (D): CA 56.875 56.875 56.487 0.388 RESID 37 (D): CB 40.000 40.000 39.701 0.299 RESID 37 (D): H 8.728 8.728 8.808 -0.080 RESID 38 (A): N 120.752 120.752 120.960 -0.208 RESID 38 (A): HA 4.288 4.288 4.115 0.173 RESID 38 (A): CA 53.359 53.359 54.038 -0.679 RESID 38 (A): CB 18.555 18.555 19.108 -0.553 RESID 38 (A): H 7.642 7.642 7.618 0.024 RESID 39 (L): N 117.015 117.015 113.181 3.834 RESID 39 (L): HA 4.295 4.295 4.766 -0.471 RESID 39 (L): CA 54.765 54.765 54.102 0.662 RESID 39 (L): CB 43.164 43.164 41.516 1.648 RESID 39 (L): H 7.446 7.446 7.498 -0.052 RESID 40 (R): N 118.017 118.017 121.051 -3.034 RESID 40 (R): HA 4.064 4.064 4.039 0.025 RESID 40 (R): CA 59.687 59.687 58.944 0.743 RESID 40 (R): CB 30.508 30.508 29.821 0.687 RESID 40 (R): H 7.079 7.079 7.612 -0.533 RESID 41 (N): N 115.439 115.439 116.433 -0.994 RESID 41 (N): HA 4.996 4.996 4.785 0.211 RESID 41 (N): CA 53.359 53.359 53.552 -0.193 RESID 41 (N): CB 39.297 39.297 38.980 0.317 RESID 41 (N): H 9.057 9.057 8.372 0.685 RESID 42 (L): N 118.703 118.703 121.113 -2.410 RESID 42 (L): HA 4.403 4.403 4.077 0.326 RESID 42 (L): CA 54.062 54.062 56.400 -2.338 RESID 42 (L): CB 42.812 42.812 42.830 -0.018 RESID 42 (L): H 7.719 7.719 7.734 -0.015 RESID 43 (D): N 122.791 122.791 124.159 -1.368 RESID 43 (D): HA 4.481 4.481 4.765 -0.284 RESID 43 (D): CA 52.656 52.656 52.012 0.644 RESID 43 (D): CB 39.648 39.648 41.690 -2.042 RESID 43 (D): H 8.933 8.933 8.270 0.663 RESID 44 (D): N 114.917 114.917 118.241 -3.324 RESID 44 (D): HA 4.278 4.278 4.458 -0.180 RESID 44 (D): CA 56.875 56.875 57.067 -0.192 RESID 44 (D): CB 40.000 40.000 40.665 -0.665 RESID 44 (D): H 8.281 8.281 8.727 -0.446 RESID 45 (R): N 118.140 118.140 116.056 2.084 RESID 45 (R): HA 4.366 4.366 4.274 0.092 RESID 45 (R): CA 55.117 55.117 56.322 -1.205 RESID 45 (R): CB 30.859 30.859 30.224 0.635 RESID 45 (R): H 8.500 8.500 8.204 0.296 RESID 46 (G): N 101.828 101.828 106.996 -5.168 RESID 46 (G): CA 45.273 45.273 45.276 -0.003 RESID 46 (G): H 7.680 7.680 8.021 -0.341 RESID 47 (V): N 119.955 119.955 119.014 0.941 RESID 47 (V): HA 4.406 4.406 4.600 -0.194 RESID 47 (V): CA 61.796 61.796 58.928 2.868 RESID 47 (V): CB 33.672 33.672 34.778 -1.106 RESID 47 (V): H 8.007 8.007 8.353 -0.346 RESID 48 (I): N 128.406 128.406 127.103 1.303 RESID 48 (I): HA 4.202 4.202 4.064 0.138 RESID 48 (I): CA 59.687 59.687 60.873 -1.187 RESID 48 (I): CB 38.945 38.945 36.338 2.607 RESID 48 (I): H 8.145 8.145 8.233 -0.088 RESID 49 (R): N 123.765 123.765 126.715 -2.950 RESID 49 (R): HA 4.328 4.328 4.122 0.206 RESID 49 (R): CA 56.875 56.875 56.634 0.241 RESID 49 (R): CB 31.563 31.563 31.194 0.369 RESID 49 (R): H 7.447 7.447 7.889 -0.442 RESID 50 (I): N 121.094 121.094 120.379 0.715 RESID 50 (I): HA 3.414 3.414 3.838 -0.424 RESID 50 (I): CA 64.609 64.609 61.262 3.347 RESID 50 (I): H 8.284 8.284 8.165 0.119 RESID 51 (G): N 115.791 115.791 113.040 2.751 RESID 51 (G): CA 44.922 44.922 45.292 -0.370 RESID 51 (G): H 8.679 8.679 9.034 -0.355 RESID 52 (A): N 122.065 122.065 122.741 -0.676 RESID 52 (A): HA 4.246 4.246 4.546 -0.300 RESID 52 (A): CA 52.656 52.656 50.627 2.029 RESID 52 (A): CB 18.906 18.906 20.335 -1.429 RESID 52 (A): H 7.496 7.496 7.513 -0.017 RESID 53 (E): N 121.468 121.468 123.878 -2.410 RESID 53 (E): HA 4.892 4.892 4.178 0.714 RESID 53 (E): CB 30.508 30.508 30.420 0.088 RESID 53 (E): H 8.427 8.427 8.610 -0.182 RESID 54 (V): N 117.437 117.437 125.664 -8.227 RESID 54 (V): HA 4.979 4.979 4.156 0.823 RESID 54 (V): CA 58.632 58.632 60.259 -1.627 RESID 54 (V): CB 35.781 35.781 33.441 2.340 RESID 54 (V): H 9.002 9.002 8.267 0.735 RESID 55 (K): N 123.906 123.906 122.307 1.599 RESID 55 (K): HA 4.698 4.698 4.488 0.210 RESID 55 (K): CA 53.359 53.359 55.155 -1.796 RESID 55 (K): CB 35.781 35.781 34.447 1.334 RESID 55 (K): H 9.244 9.244 7.838 1.406 RESID 56 (D): N 118.562 118.562 120.664 -2.102 RESID 56 (D): HA 3.764 3.764 4.369 -0.605 RESID 56 (D): CA 56.172 56.172 56.277 -0.105 RESID 56 (D): CB 40.000 40.000 40.893 -0.893 RESID 56 (D): H 8.176 8.176 8.499 -0.323 RESID 57 (G): N 112.515 112.515 114.538 -2.023 RESID 57 (G): CA 45.625 45.625 45.001 0.624 RESID 57 (G): H 8.841 8.841 8.779 0.062 RESID 58 (D): N 121.375 121.375 122.102 -0.727 RESID 58 (D): HA 4.532 4.532 4.935 -0.403 RESID 58 (D): CA 54.765 54.765 52.881 1.884 RESID 58 (D): CB 41.055 41.055 40.435 0.620 RESID 58 (D): H 8.209 8.209 7.729 0.480 RESID 59 (L): N 119.828 119.828 122.815 -2.987 RESID 59 (L): HA 3.976 3.976 4.155 -0.179 RESID 59 (L): CA 56.875 56.875 55.436 1.439 RESID 59 (L): CB 44.219 44.219 42.583 1.637 RESID 59 (L): H 8.570 8.570 8.180 0.390 RESID 60 (L): N 116.594 116.594 112.588 4.006 RESID 60 (L): HA 4.518 4.518 3.967 0.551 RESID 60 (L): CB 44.922 44.922 40.235 4.687 RESID 60 (L): H 8.816 8.816 7.981 0.835 RESID 61 (V): N 115.656 115.656 116.739 -1.083 RESID 61 (V): HA 4.618 4.618 4.321 0.297 RESID 61 (V): CA 61.093 61.093 61.365 -0.272 RESID 61 (V): CB 36.484 36.484 34.963 1.521 RESID 61 (V): H 7.322 7.322 7.346 -0.024 RESID 62 (G): N 117.191 117.191 114.951 2.240 RESID 62 (G): CA 45.625 45.625 44.562 1.063 RESID 62 (G): H 9.563 9.563 8.222 1.341 RESID 63 (K): N 127.584 127.584 126.988 0.596 RESID 63 (K): HA 5.328 5.328 4.550 0.778 RESID 63 (K): CA 56.172 56.172 55.664 0.508 RESID 63 (K): CB 35.078 35.078 34.543 0.535 RESID 63 (K): H 8.712 8.712 8.018 0.694 RESID 64 (V): N 114.383 114.383 122.331 -7.948 RESID 64 (V): HA 5.523 5.523 5.065 0.458 RESID 64 (V): CA 57.578 57.578 60.208 -2.630 RESID 64 (V): CB 35.781 35.781 34.371 1.410 RESID 64 (V): H 8.481 8.481 7.936 0.545 RESID 65 (T): N 118.431 118.431 116.589 1.842 RESID 65 (T): HA 4.602 4.602 4.953 -0.351 RESID 65 (T): CA 59.687 59.687 58.714 0.973 RESID 65 (T): CB 72.343 72.343 69.381 2.962 RESID 65 (T): H 8.637 8.637 8.739 -0.102 RESID 66 (P): HA 4.557 4.557 4.435 0.122 RESID 66 (P): CA 63.906 63.906 62.776 1.130 RESID 66 (P): CB 32.969 32.969 32.519 0.450 RESID 67 (K): N 122.359 122.359 119.326 3.033 RESID 67 (K): HA 4.391 4.391 4.636 -0.245 RESID 67 (K): CA 56.172 56.172 54.917 1.254 RESID 67 (K): CB 35.078 35.078 36.547 -1.469 RESID 67 (K): H 8.371 8.371 7.789 0.582 RESID 68 (G): N 109.563 109.563 109.765 -0.202 RESID 68 (G): CA 44.922 44.922 44.603 0.319 RESID 68 (G): H 8.583 8.583 8.376 0.207 RESID 69 (V): N 118.378 118.378 115.493 2.885 RESID 69 (V): HA 4.032 4.032 4.150 -0.118 RESID 69 (V): CA 63.203 63.203 64.300 -1.097 RESID 69 (V): CB 32.266 32.266 32.346 -0.080 RESID 69 (V): H 8.235 8.235 8.164 0.071 RESID 70 (T): N 114.484 114.484 116.161 -1.677 RESID 70 (T): HA 4.281 4.281 4.205 0.076 RESID 70 (T): CA 62.500 62.500 65.057 -2.557 RESID 70 (T): CB 69.531 69.531 68.522 1.010 RESID 70 (T): H 8.085 8.085 8.034 0.051 RESID 71 (E): N 121.656 121.656 121.612 0.044 RESID 71 (E): HA 4.325 4.325 4.543 -0.218 RESID 71 (E): CA 56.172 56.172 55.367 0.805 RESID 71 (E): CB 30.859 30.859 28.330 2.529 RESID 71 (E): H 8.175 8.175 8.355 -0.180 RESID 72 (L): N 122.219 122.219 120.460 1.759 RESID 72 (L): HA 4.534 4.534 4.461 0.073 RESID 72 (L): CA 54.765 54.765 54.675 0.090 RESID 72 (L): CB 42.812 42.812 42.996 -0.184 RESID 72 (L): H 7.770 7.770 7.362 0.408 RESID 73 (T): N 114.407 114.407 113.417 0.990 RESID 73 (T): HA 4.405 4.405 4.490 -0.085 RESID 73 (T): CA 61.093 61.093 60.797 0.295 RESID 73 (T): CB 70.937 70.937 70.463 0.473 RESID 73 (T): H 8.869 8.869 8.057 0.812 RESID 74 (A): N 123.782 123.782 123.347 0.435 RESID 74 (A): HA 4.026 4.026 4.169 -0.143 RESID 74 (A): CA 55.468 55.468 54.676 0.792 RESID 74 (A): CB 18.203 18.203 18.314 -0.111 RESID 74 (A): H 8.831 8.831 8.669 0.162 RESID 75 (E): N 117.578 117.578 117.535 0.043 RESID 75 (E): HA 4.043 4.043 4.109 -0.066 RESID 75 (E): CA 59.687 59.687 59.077 0.610 RESID 75 (E): CB 29.453 29.453 29.373 0.080 RESID 75 (E): H 8.637 8.637 8.787 -0.150 RESID 76 (E): N 120.042 120.042 119.287 0.755 RESID 76 (E): HA 4.010 4.010 4.166 -0.156 RESID 76 (E): CA 58.281 58.281 58.612 -0.331 RESID 76 (E): CB 30.859 30.859 29.704 1.155 RESID 76 (E): H 7.847 7.847 7.500 0.347 RESID 77 (R): N 119.687 119.687 118.121 1.566 RESID 77 (R): HA 3.975 3.975 4.163 -0.188 RESID 77 (R): CA 58.984 58.984 58.986 -0.002 RESID 77 (R): CB 30.156 30.156 29.974 0.182 RESID 77 (R): H 8.452 8.452 8.497 -0.045 RESID 78 (L): N 120.250 120.250 116.880 3.370 RESID 78 (L): HA 4.210 4.210 4.473 -0.263 RESID 78 (L): CA 56.875 56.875 56.816 0.060 RESID 78 (L): CB 42.109 42.109 42.041 0.068 RESID 78 (L): H 7.685 7.685 7.526 0.159 RESID 79 (L): N 119.265 119.265 122.012 -2.747 RESID 79 (L): HA 4.208 4.208 3.906 0.302 RESID 79 (L): CA 56.875 56.875 58.006 -1.131 RESID 79 (L): CB 42.109 42.109 41.539 0.570 RESID 79 (L): H 7.679 7.679 7.316 0.363 RESID 80 (H): N 118.348 118.348 117.527 0.821 RESID 80 (H): HA 4.422 4.422 4.283 0.139 RESID 80 (H): CA 57.578 57.578 59.753 -2.175 RESID 80 (H): CB 30.156 30.156 29.428 0.728 RESID 80 (H): H 8.127 8.127 7.856 0.271 RESID 81 (A): N 122.359 122.359 120.075 2.284 RESID 81 (A): HA 4.204 4.204 4.218 -0.014 RESID 81 (A): CA 54.062 54.062 53.939 0.123 RESID 81 (A): CB 18.906 18.906 18.495 0.411 RESID 81 (A): H 7.908 7.908 7.831 0.077 RESID 82 (I): N 117.705 117.705 118.599 -0.894 RESID 82 (I): HA 3.972 3.972 3.853 0.119 RESID 82 (I): CA 62.500 62.500 63.977 -1.477 RESID 82 (I): CB 38.594 38.594 38.196 0.398 RESID 82 (I): H 7.780 7.780 7.522 0.258 RESID 83 (F): N 120.528 120.528 118.320 2.208 RESID 83 (F): HA 4.633 4.633 4.376 0.257 RESID 83 (F): CA 58.281 58.281 59.042 -0.761 RESID 83 (F): CB 40.000 40.000 39.632 0.368 RESID 83 (F): H 8.227 8.227 8.070 0.157 RESID 84 (G): N 110.328 110.328 106.463 3.865 RESID 84 (G): CA 45.625 45.625 45.545 0.080 RESID 84 (G): H 8.157 8.157 7.881 0.276 RESID 85 (E): N 120.975 120.975 118.061 2.914 RESID 85 (E): HA 4.234 4.234 4.595 -0.361 RESID 85 (E): CA 57.226 57.226 54.594 2.632 RESID 85 (E): CB 30.156 30.156 33.018 -2.862 RESID 85 (E): H 8.374 8.374 8.010 0.364 RESID 86 (K): N 121.202 121.202 121.599 -0.397 RESID 86 (K): HA 4.291 4.291 4.733 -0.442 RESID 86 (K): CA 56.172 56.172 55.981 0.191 RESID 86 (K): CB 32.969 32.969 32.587 0.382 RESID 86 (K): H 8.230 8.230 8.523 -0.293 RESID 87 (A): N 124.596 124.596 126.625 -2.029 RESID 87 (A): HA 4.236 4.236 4.507 -0.271 RESID 87 (A): CA 52.656 52.656 51.191 1.465 RESID 87 (A): CB 19.610 19.610 20.565 -0.955 RESID 87 (A): H 8.179 8.179 8.173 0.006 RESID 88 (R): N 120.688 120.688 121.270 -0.582 RESID 88 (R): HA 4.344 4.344 4.438 -0.094 RESID 88 (R): CA 56.172 56.172 55.722 0.450 RESID 88 (R): CB 30.859 30.859 30.906 -0.047 RESID 88 (R): H 8.274 8.274 8.384 -0.110 RESID 89 (E): N 124.469 124.469 123.198 1.271 RESID 89 (E): HA 4.575 4.575 4.552 0.023 RESID 89 (E): CA 55.468 55.468 55.767 -0.299 RESID 89 (E): CB 30.156 30.156 31.290 -1.134 RESID 89 (E): H 8.632 8.632 8.584 0.048 RESID 90 (V): N 114.440 114.440 120.295 -5.855 RESID 90 (V): HA 5.047 5.047 4.280 0.767 RESID 90 (V): CA 58.984 58.984 60.688 -1.704 RESID 90 (V): CB 36.484 36.484 35.294 1.190 RESID 90 (V): H 8.246 8.246 8.330 -0.084 RESID 91 (R): N 118.602 118.602 124.794 -6.192 RESID 91 (R): HA 4.771 4.771 4.698 0.073 RESID 91 (R): CB 33.672 33.672 33.271 0.401 RESID 91 (R): H 9.062 9.062 9.165 -0.103 RESID 92 (D): N 121.656 121.656 126.871 -5.215 RESID 92 (D): HA 4.754 4.754 4.878 -0.124 RESID 92 (D): CB 41.406 41.406 40.946 0.460 RESID 92 (D): H 8.770 8.770 8.622 0.148 RESID 93 (T): N 124.654 124.654 114.549 10.105 RESID 93 (T): HA 4.586 4.586 4.441 0.145 RESID 93 (T): CA 60.390 60.390 60.799 -0.409 RESID 93 (T): CB 66.718 66.718 69.086 -2.368 RESID 93 (T): H 9.253 9.253 8.050 1.203 RESID 94 (S): N 117.437 117.437 118.264 -0.827 RESID 94 (S): HA 4.455 4.455 4.332 0.123 RESID 94 (S): CA 60.390 60.390 58.601 1.789 RESID 94 (S): CB 63.906 63.906 63.861 0.045 RESID 94 (S): H 8.564 8.564 7.483 1.081 RESID 95 (L): N 125.594 125.594 117.016 8.578 RESID 95 (L): HA 4.684 4.684 4.685 -0.001 RESID 95 (L): CB 43.516 43.516 42.872 0.644 RESID 95 (L): H 8.964 8.964 8.302 0.662 RESID 96 (R): N 128.669 128.669 120.927 7.742 RESID 96 (R): HA 5.061 5.061 4.549 0.512 RESID 96 (R): CA 54.062 54.062 55.349 -1.287 RESID 96 (R): CB 34.375 34.375 30.813 3.562 RESID 96 (R): H 8.709 8.709 8.360 0.349 RESID 97 (V): N 121.375 121.375 125.514 -4.139 RESID 97 (V): HA 3.386 3.386 4.443 -1.057 RESID 97 (V): CA 61.093 61.093 59.056 2.037 RESID 97 (V): CB 32.266 32.266 33.961 -1.695 RESID 97 (V): H 8.745 8.745 8.489 0.256 RESID 98 (P): HA 4.543 4.543 4.567 -0.024 RESID 98 (P): CA 62.500 62.500 62.203 0.297 RESID 98 (P): CB 32.969 32.969 32.648 0.321 RESID 99 (H): N 118.140 118.140 116.446 1.694 RESID 99 (H): HA 4.272 4.272 4.517 -0.245 RESID 99 (H): CA 58.281 58.281 56.782 1.499 RESID 99 (H): CB 30.156 30.156 29.365 0.791 RESID 99 (H): H 8.368 8.368 8.272 0.096 RESID 100 (G): N 116.101 116.101 114.858 1.243 RESID 100 (G): CA 45.625 45.625 45.365 0.260 RESID 100 (G): H 9.411 9.411 8.847 0.564 RESID 101 (G): N 108.798 108.798 110.593 -1.795 RESID 101 (G): CA 45.625 45.625 45.223 0.402 RESID 101 (G): H 8.399 8.399 7.707 0.692 RESID 102 (G): N 105.967 105.967 108.613 -2.646 RESID 102 (G): CA 45.625 45.625 45.497 0.128 RESID 102 (G): H 8.310 8.310 8.076 0.234 RESID 103 (G): N 107.574 107.574 107.129 0.445 RESID 103 (G): CA 46.328 46.328 43.749 2.579 RESID 103 (G): H 8.075 8.075 7.521 0.554 RESID 104 (I): N 122.219 122.219 118.568 3.651 RESID 104 (I): HA 5.075 5.075 4.407 0.668 RESID 104 (I): CA 58.281 58.281 60.200 -1.919 RESID 104 (I): CB 40.703 40.703 42.541 -1.838 RESID 104 (I): H 8.269 8.269 7.593 0.676 RESID 105 (I): N 124.237 124.237 124.565 -0.328 RESID 105 (I): HA 4.312 4.312 4.206 0.106 RESID 105 (I): CA 60.390 60.390 61.251 -0.861 RESID 105 (I): CB 34.375 34.375 35.138 -0.763 RESID 105 (I): H 8.965 8.965 8.360 0.605 RESID 106 (H): N 135.053 135.053 127.969 7.084 RESID 106 (H): HA 4.506 4.506 4.643 -0.137 RESID 106 (H): CA 57.578 57.578 55.570 2.008 RESID 106 (H): CB 33.672 33.672 31.793 1.879 RESID 106 (H): H 9.604 9.604 8.447 1.157 RESID 107 (D): N 112.528 112.528 119.361 -6.833 RESID 107 (D): HA 4.707 4.707 4.806 -0.099 RESID 107 (D): CB 42.812 42.812 45.511 -2.699 RESID 107 (D): H 7.930 7.930 7.844 0.086 RESID 108 (V): N 121.656 121.656 120.504 1.152 RESID 108 (V): HA 5.028 5.028 4.444 0.584 RESID 108 (V): CA 61.796 61.796 61.310 0.486 RESID 108 (V): CB 36.484 36.484 34.788 1.696 RESID 108 (V): H 8.325 8.325 8.397 -0.072 RESID 109 (K): N 126.798 126.798 128.358 -1.560 RESID 109 (K): HA 4.676 4.676 4.579 0.097 RESID 109 (K): CB 37.187 37.187 34.279 2.908 RESID 109 (K): H 9.417 9.417 8.254 1.163 RESID 110 (V): N 121.892 121.892 123.521 -1.629 RESID 110 (V): HA 4.676 4.676 4.291 0.385 RESID 110 (V): CB 33.672 33.672 33.979 -0.307 RESID 110 (V): H 8.206 8.206 8.157 0.049 RESID 111 (F): N 126.578 126.578 127.422 -0.844 RESID 111 (F): HA 4.995 4.995 4.752 0.243 RESID 111 (F): CA 56.172 56.172 56.014 0.159 RESID 111 (F): CB 42.109 42.109 41.542 0.567 RESID 111 (F): H 9.459 9.459 9.153 0.306 RESID 112 (N): N 121.797 121.797 119.970 1.827 RESID 112 (N): HA 5.425 5.425 5.121 0.304 RESID 112 (N): CA 52.656 52.656 52.744 -0.088 RESID 112 (N): CB 42.109 42.109 42.183 -0.074 RESID 112 (N): H 10.663 10.663 8.806 1.857 RESID 113 (R): N 130.516 130.516 124.591 5.925 RESID 113 (R): HA 4.435 4.435 4.259 0.176 RESID 113 (R): CA 59.687 59.687 58.978 0.709 RESID 113 (R): CB 30.859 30.859 30.536 0.323 RESID 113 (R): H 9.138 9.138 9.099 0.039 RESID 114 (E): N 119.008 119.008 118.306 0.702 RESID 114 (E): HA 4.142 4.142 4.083 0.059 RESID 114 (E): CA 58.281 58.281 58.770 -0.489 RESID 114 (E): CB 29.453 29.453 28.633 0.820 RESID 114 (E): H 8.924 8.924 8.431 0.493 RESID 115 (D): N 116.593 116.593 119.368 -2.775 RESID 115 (D): HA 4.869 4.869 4.564 0.305 RESID 115 (D): CA 54.062 54.062 54.148 -0.086 RESID 115 (D): CB 42.109 42.109 41.795 0.314 RESID 115 (D): H 7.356 7.356 7.660 -0.304 RESID 116 (G): N 106.689 106.689 107.846 -1.157 RESID 116 (G): CA 44.922 44.922 44.634 0.288 RESID 116 (G): H 7.918 7.918 7.699 0.219 RESID 117 (D): N 119.329 119.329 122.133 -2.804 RESID 117 (D): HA 4.632 4.632 4.647 -0.015 RESID 117 (D): CA 55.468 55.468 54.274 1.194 RESID 117 (D): CB 41.406 41.406 41.120 0.286 RESID 117 (D): H 7.220 7.220 7.833 -0.613 RESID 118 (E): N 123.484 123.484 125.240 -1.756 RESID 118 (E): HA 4.240 4.240 4.264 -0.024 RESID 118 (E): CA 56.875 56.875 57.152 -0.277 RESID 118 (E): CB 29.453 29.453 30.234 -0.781 RESID 118 (E): H 8.626 8.626 8.469 0.157 RESID 119 (L): N 129.139 129.139 125.556 3.583 RESID 119 (L): HA 4.759 4.759 4.775 -0.016 RESID 119 (L): CB 44.219 44.219 43.829 0.390 RESID 119 (L): H 8.106 8.106 8.167 -0.061 RESID 120 (P): CB 31.914 31.914 30.816 1.098 RESID 121 (P): HA 4.269 4.269 4.342 -0.073 RESID 121 (P): CA 63.906 63.906 63.742 0.164 RESID 121 (P): CB 31.563 31.563 31.239 0.324 RESID 122 (G): N 112.656 112.656 111.773 0.883 RESID 122 (G): CA 45.625 45.625 44.775 0.850 RESID 122 (G): H 8.827 8.827 8.577 0.250 RESID 123 (V): N 119.406 119.406 120.092 -0.686 RESID 123 (V): HA 4.017 4.017 4.411 -0.394 RESID 123 (V): CA 62.851 62.851 61.945 0.906 RESID 123 (V): CB 32.266 32.266 33.501 -1.235 RESID 123 (V): H 7.845 7.845 7.372 0.473 RESID 124 (N): N 124.609 124.609 120.184 4.425 RESID 124 (N): HA 4.877 4.877 4.942 -0.065 RESID 124 (N): CA 54.765 54.765 53.137 1.628 RESID 124 (N): CB 40.000 40.000 41.106 -1.106 RESID 124 (N): H 9.206 9.206 8.704 0.502 RESID 125 (Q): N 117.959 117.959 115.042 2.917 RESID 125 (Q): HA 5.234 5.234 4.659 0.575 RESID 125 (Q): CA 56.172 56.172 55.308 0.864 RESID 125 (Q): CB 33.672 33.672 33.011 0.661 RESID 125 (Q): H 7.756 7.756 7.567 0.189 RESID 126 (L): N 125.559 125.559 122.800 2.759 RESID 126 (L): HA 5.261 5.261 4.880 0.381 RESID 126 (L): CA 54.765 54.765 54.756 0.009 RESID 126 (L): CB 47.734 47.734 45.839 1.895 RESID 126 (L): H 8.866 8.866 8.340 0.526 RESID 127 (V): N 126.578 126.578 126.335 0.243 RESID 127 (V): HA 5.127 5.127 4.807 0.320 RESID 127 (V): CA 60.390 60.390 59.787 0.603 RESID 127 (V): CB 35.078 35.078 35.355 -0.277 RESID 127 (V): H 9.367 9.367 8.902 0.465 RESID 128 (R): N 126.578 126.578 125.321 1.257 RESID 128 (R): HA 5.259 5.259 5.230 0.029 RESID 128 (R): CA 54.765 54.765 53.853 0.911 RESID 128 (R): CB 33.672 33.672 35.020 -1.349 RESID 128 (R): H 9.502 9.502 8.960 0.542 RESID 129 (V): N 123.977 123.977 118.943 5.034 RESID 129 (V): HA 4.489 4.489 4.450 0.039 RESID 129 (V): CA 61.093 61.093 61.400 -0.307 RESID 129 (V): CB 35.078 35.078 34.810 0.267 RESID 129 (V): H 9.051 9.051 8.169 0.882 RESID 130 (Y): N 124.673 124.673 123.158 1.515 RESID 130 (Y): HA 5.419 5.419 4.912 0.507 RESID 130 (Y): CA 56.172 56.172 56.503 -0.331 RESID 130 (Y): CB 39.297 39.297 40.566 -1.269 RESID 130 (Y): H 8.650 8.650 8.688 -0.038 RESID 131 (I): N 125.227 125.227 124.640 0.587 RESID 131 (I): HA 4.869 4.869 4.699 0.170 RESID 131 (I): CB 40.000 40.000 41.030 -1.030 RESID 131 (I): H 9.509 9.509 8.921 0.588 RESID 132 (V): N 126.859 126.859 125.328 1.531 RESID 132 (V): HA 4.729 4.729 4.757 -0.028 RESID 132 (V): CA 61.093 61.093 59.700 1.393 RESID 132 (V): CB 33.672 33.672 32.680 0.992 RESID 132 (V): H 9.606 9.606 8.092 1.514 RESID 133 (Q): N 128.406 128.406 125.354 3.052 RESID 133 (Q): HA 4.751 4.751 4.616 0.135 RESID 133 (Q): CA 54.765 54.765 55.289 -0.524 RESID 133 (Q): CB 31.563 31.563 29.416 2.147 RESID 133 (Q): H 9.153 9.153 8.487 0.666 RESID 134 (K): N 122.929 122.929 124.676 -1.747 RESID 134 (K): HA 4.725 4.725 4.679 0.046 RESID 134 (K): CA 56.172 56.172 55.584 0.588 RESID 134 (K): CB 33.320 33.320 33.994 -0.674 RESID 134 (K): H 8.561 8.561 8.559 0.002 RESID 135 (R): N 123.484 123.484 118.915 4.569 RESID 135 (R): HA 4.503 4.503 4.789 -0.286 RESID 135 (R): CA 55.468 55.468 55.057 0.411 RESID 135 (R): CB 32.266 32.266 32.283 -0.017 RESID 135 (R): H 8.596 8.596 8.236 0.360 RESID 136 (K): N 123.906 123.906 119.746 4.160 RESID 136 (K): HA 4.467 4.467 4.543 -0.076 RESID 136 (K): CA 56.172 56.172 55.344 0.828 RESID 136 (K): CB 32.969 32.969 32.851 0.118 RESID 136 (K): H 8.608 8.608 8.164 0.444 RESID 137 (I): N 123.571 123.571 118.380 5.191 RESID 137 (I): HA 4.184 4.184 3.991 0.193 RESID 137 (I): CA 61.093 61.093 61.739 -0.646 RESID 137 (I): CB 38.594 38.594 38.359 0.235 RESID 137 (I): H 8.353 8.353 8.168 0.185 RESID 138 (S): N 119.547 119.547 117.331 2.216 RESID 138 (S): HA 4.503 4.503 4.473 0.030 RESID 138 (S): CA 58.281 58.281 58.032 0.249 RESID 138 (S): CB 63.906 63.906 63.565 0.341 RESID 138 (S): H 8.410 8.410 8.178 0.232 RESID 139 (E): N 123.281 123.281 126.848 -3.567 RESID 139 (E): HA 4.307 4.307 4.266 0.041 RESID 139 (E): CA 56.875 56.875 56.439 0.436 RESID 139 (E): CB 30.156 30.156 30.191 -0.035 RESID 139 (E): H 8.489 8.489 8.616 -0.127 RESID 140 (G): N 109.792 109.792 109.331 0.461 RESID 140 (G): CA 45.625 45.625 44.975 0.650 RESID 140 (G): H 8.418 8.418 8.613 -0.195 N HA C CA CB H RESID 5 (Y): -2.118 -0.108 ----- 0.929 0.045 -0.116 RESID 6 (T): -1.288 -0.198 ----- 1.540 -0.247 -0.267 RESID 7 (S): 2.992 0.225 ----- -1.047 1.286 0.300 RESID 8 (I): 0.212 0.450 ----- -0.946 1.959 -0.063 RESID 9 (H): -0.182 -0.039 ----- ----- -1.214 0.314 RESID 10 (I): 4.586 -0.129 ----- ----- -2.063 -0.644 RESID 11 (E): 3.181 0.020 ----- -1.279 1.041 -0.031 RESID 12 (E): 5.635 0.080 ----- -0.890 1.851 -0.071 RESID 13 (Y): -1.352 -0.024 ----- ----- 1.470 0.977 RESID 14 (E): -4.211 0.971 ----- -0.610 1.678 0.090 RESID 15 (S): -1.800 -0.099 ----- -0.549 1.100 0.587 RESID 16 (E): -0.404 0.163 ----- 0.180 -0.391 0.363 RESID 17 (A): -2.795 0.581 ----- -1.316 0.363 0.664 RESID 18 (R): 1.096 0.237 ----- -0.531 2.812 1.671 RESID 19 (D): -5.277 0.102 ----- -0.140 0.154 -0.106 RESID 20 (T): -2.318 0.610 ----- -0.418 2.752 -0.566 RESID 21 (K): ----- -0.264 ----- 1.516 0.673 ----- RESID 22 (L): -2.682 0.144 ----- -0.616 -0.060 0.492 RESID 23 (G): -0.379 ----- ----- -0.688 ----- -0.041 RESID 24 (P): ----- 0.290 ----- 1.341 -1.293 ----- RESID 25 (E): -0.203 0.207 ----- 0.126 1.461 -0.554 RESID 26 (E): -0.711 0.239 ----- -1.004 2.812 0.520 RESID 27 (I): 5.357 0.774 ----- -0.788 -1.764 0.008 RESID 28 (T): 4.164 -0.100 ----- -1.186 -2.492 -0.214 RESID 29 (R): -0.393 -0.431 ----- 0.320 1.480 -0.466 RESID 30 (D): 0.271 -0.053 ----- -0.332 -3.913 0.185 RESID 31 (I): 0.551 -0.416 ----- 0.843 4.232 -0.686 RESID 32 (P): ----- -0.274 ----- 0.586 -0.176 ----- RESID 33 (N): 0.660 -0.020 ----- 0.930 0.201 0.176 RESID 34 (V): -2.167 -0.012 ----- 0.537 0.075 -0.159 RESID 35 (G): 1.084 ----- ----- -0.232 ----- 0.360 RESID 36 (E): -1.448 -0.115 ----- 1.254 -0.254 -0.289 RESID 37 (D): -1.167 -0.055 ----- 0.388 0.299 -0.080 RESID 38 (A): -0.208 0.173 ----- -0.679 -0.553 0.024 RESID 39 (L): 3.834 -0.471 ----- 0.662 1.648 -0.052 RESID 40 (R): -3.034 0.025 ----- 0.743 0.687 -0.533 RESID 41 (N): -0.994 0.211 ----- -0.193 0.317 0.685 RESID 42 (L): -2.410 0.326 ----- -2.338 -0.018 -0.015 RESID 43 (D): -1.368 -0.284 ----- 0.644 -2.042 0.663 RESID 44 (D): -3.324 -0.180 ----- -0.192 -0.665 -0.446 RESID 45 (R): 2.084 0.092 ----- -1.205 0.635 0.296 RESID 46 (G): -5.168 ----- ----- -0.003 ----- -0.341 RESID 47 (V): 0.941 -0.194 ----- 2.868 -1.106 -0.346 RESID 48 (I): 1.303 0.138 ----- -1.187 2.607 -0.088 RESID 49 (R): -2.950 0.206 ----- 0.241 0.369 -0.442 RESID 50 (I): 0.715 -0.424 ----- 3.347 ----- 0.119 RESID 51 (G): 2.751 ----- ----- -0.370 ----- -0.355 RESID 52 (A): -0.676 -0.300 ----- 2.029 -1.429 -0.017 RESID 53 (E): -2.410 0.714 ----- ----- 0.088 -0.182 RESID 54 (V): -8.227 0.823 ----- -1.627 2.340 0.735 RESID 55 (K): 1.599 0.210 ----- -1.796 1.334 1.406 RESID 56 (D): -2.102 -0.605 ----- -0.105 -0.893 -0.323 RESID 57 (G): -2.023 ----- ----- 0.624 ----- 0.062 RESID 58 (D): -0.727 -0.403 ----- 1.884 0.620 0.480 RESID 59 (L): -2.987 -0.179 ----- 1.439 1.637 0.390 RESID 60 (L): 4.006 0.551 ----- ----- 4.687 0.835 RESID 61 (V): -1.083 0.297 ----- -0.272 1.521 -0.024 RESID 62 (G): 2.240 ----- ----- 1.063 ----- 1.341 RESID 63 (K): 0.596 0.778 ----- 0.508 0.535 0.694 RESID 64 (V): -7.948 0.458 ----- -2.630 1.410 0.545 RESID 65 (T): 1.842 -0.351 ----- 0.973 2.962 -0.102 RESID 66 (P): ----- 0.122 ----- 1.130 0.450 ----- RESID 67 (K): 3.033 -0.245 ----- 1.254 -1.469 0.582 RESID 68 (G): -0.202 ----- ----- 0.319 ----- 0.207 RESID 69 (V): 2.885 -0.118 ----- -1.097 -0.080 0.071 RESID 70 (T): -1.677 0.076 ----- -2.557 1.010 0.051 RESID 71 (E): 0.044 -0.218 ----- 0.805 2.529 -0.180 RESID 72 (L): 1.759 0.073 ----- 0.090 -0.184 0.408 RESID 73 (T): 0.990 -0.085 ----- 0.295 0.473 0.812 RESID 74 (A): 0.435 -0.143 ----- 0.792 -0.111 0.162 RESID 75 (E): 0.043 -0.066 ----- 0.610 0.080 -0.150 RESID 76 (E): 0.755 -0.156 ----- -0.331 1.155 0.347 RESID 77 (R): 1.566 -0.188 ----- -0.002 0.182 -0.045 RESID 78 (L): 3.370 -0.263 ----- 0.060 0.068 0.159 RESID 79 (L): -2.747 0.302 ----- -1.131 0.570 0.363 RESID 80 (H): 0.821 0.139 ----- -2.175 0.728 0.271 RESID 81 (A): 2.284 -0.014 ----- 0.123 0.411 0.077 RESID 82 (I): -0.894 0.119 ----- -1.477 0.398 0.258 RESID 83 (F): 2.208 0.257 ----- -0.761 0.368 0.157 RESID 84 (G): 3.865 ----- ----- 0.080 ----- 0.276 RESID 85 (E): 2.914 -0.361 ----- 2.632 -2.862 0.364 RESID 86 (K): -0.397 -0.442 ----- 0.191 0.382 -0.293 RESID 87 (A): -2.029 -0.271 ----- 1.465 -0.955 0.006 RESID 88 (R): -0.582 -0.094 ----- 0.450 -0.047 -0.110 RESID 89 (E): 1.271 0.023 ----- -0.299 -1.134 0.048 RESID 90 (V): -5.855 0.767 ----- -1.704 1.190 -0.084 RESID 91 (R): -6.192 0.073 ----- ----- 0.401 -0.103 RESID 92 (D): -5.215 -0.124 ----- ----- 0.460 0.148 RESID 93 (T): 10.105 0.145 ----- -0.409 -2.368 1.203 RESID 94 (S): -0.827 0.123 ----- 1.789 0.045 1.081 RESID 95 (L): 8.578 -0.001 ----- ----- 0.644 0.662 RESID 96 (R): 7.742 0.512 ----- -1.287 3.562 0.349 RESID 97 (V): -4.139 -1.057 ----- 2.037 -1.695 0.256 RESID 98 (P): ----- -0.024 ----- 0.297 0.321 ----- RESID 99 (H): 1.694 -0.245 ----- 1.499 0.791 0.096 RESID 100 (G): 1.243 ----- ----- 0.260 ----- 0.564 RESID 101 (G): -1.795 ----- ----- 0.402 ----- 0.692 RESID 102 (G): -2.646 ----- ----- 0.128 ----- 0.234 RESID 103 (G): 0.445 ----- ----- 2.579 ----- 0.554 RESID 104 (I): 3.651 0.668 ----- -1.919 -1.838 0.676 RESID 105 (I): -0.328 0.106 ----- -0.861 -0.763 0.605 RESID 106 (H): 7.084 -0.137 ----- 2.008 1.879 1.157 RESID 107 (D): -6.833 -0.099 ----- ----- -2.699 0.086 RESID 108 (V): 1.152 0.584 ----- 0.486 1.696 -0.072 RESID 109 (K): -1.560 0.097 ----- ----- 2.908 1.163 RESID 110 (V): -1.629 0.385 ----- ----- -0.307 0.049 RESID 111 (F): -0.844 0.243 ----- 0.159 0.567 0.306 RESID 112 (N): 1.827 0.304 ----- -0.088 -0.074 1.857 RESID 113 (R): 5.925 0.176 ----- 0.709 0.323 0.039 RESID 114 (E): 0.702 0.059 ----- -0.489 0.820 0.493 RESID 115 (D): -2.775 0.305 ----- -0.086 0.314 -0.304 RESID 116 (G): -1.157 ----- ----- 0.288 ----- 0.219 RESID 117 (D): -2.804 -0.015 ----- 1.194 0.286 -0.613 RESID 118 (E): -1.756 -0.024 ----- -0.277 -0.781 0.157 RESID 119 (L): 3.583 -0.016 ----- ----- 0.390 -0.061 RESID 120 (P): ----- ----- ----- ----- 1.098 ----- RESID 121 (P): ----- -0.073 ----- 0.164 0.324 ----- RESID 122 (G): 0.883 ----- ----- 0.850 ----- 0.250 RESID 123 (V): -0.686 -0.394 ----- 0.906 -1.235 0.473 RESID 124 (N): 4.425 -0.065 ----- 1.628 -1.106 0.502 RESID 125 (Q): 2.917 0.575 ----- 0.864 0.661 0.189 RESID 126 (L): 2.759 0.381 ----- 0.009 1.895 0.526 RESID 127 (V): 0.243 0.320 ----- 0.603 -0.277 0.465 RESID 128 (R): 1.257 0.029 ----- 0.911 -1.349 0.542 RESID 129 (V): 5.034 0.039 ----- -0.307 0.267 0.882 RESID 130 (Y): 1.515 0.507 ----- -0.331 -1.269 -0.038 RESID 131 (I): 0.587 0.170 ----- ----- -1.030 0.588 RESID 132 (V): 1.531 -0.028 ----- 1.393 0.992 1.514 RESID 133 (Q): 3.052 0.135 ----- -0.524 2.147 0.666 RESID 134 (K): -1.747 0.046 ----- 0.588 -0.674 0.002 RESID 135 (R): 4.569 -0.286 ----- 0.411 -0.017 0.360 RESID 136 (K): 4.160 -0.076 ----- 0.828 0.118 0.444 RESID 137 (I): 5.191 0.193 ----- -0.646 0.235 0.185 RESID 138 (S): 2.216 0.030 ----- 0.249 0.341 0.232 RESID 139 (E): -3.567 0.041 ----- 0.436 -0.035 -0.127 RESID 140 (G): 0.461 ----- ----- 0.650 ----- -0.195 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 130 Average Difference: -0.265 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 150 Average Difference: -0.056 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 123 Average Difference: -0.159 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 121 Average Difference: -0.325 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 130 Average Difference: -0.230 +/- 0.475 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 119.971 -0.846 RESID 4 (V): HA 4.070 4.070 4.211 -0.141 RESID 4 (V): CA 62.500 62.500 61.423 1.077 RESID 4 (V): CB 32.969 32.969 33.974 -1.005 RESID 4 (V): H 7.998 7.998 8.020 -0.022 RESID 5 (Y): N 122.640 122.640 125.428 -2.788 RESID 5 (Y): HA 4.674 4.674 4.723 -0.049 RESID 5 (Y): CA 58.281 58.281 57.772 0.509 RESID 5 (Y): CB 38.594 38.594 39.096 -0.502 RESID 5 (Y): H 8.305 8.305 8.430 -0.125 RESID 6 (T): N 114.861 114.861 113.610 1.251 RESID 6 (T): HA 4.548 4.548 4.434 0.114 RESID 6 (T): CA 61.796 61.796 61.594 0.202 RESID 6 (T): CB 70.234 70.234 69.619 0.615 RESID 6 (T): H 8.003 8.003 8.468 -0.465 RESID 7 (S): N 118.140 118.140 115.405 2.735 RESID 7 (S): HA 4.600 4.600 4.778 -0.178 RESID 7 (S): CA 57.578 57.578 57.526 0.052 RESID 7 (S): CB 64.609 64.609 64.706 -0.097 RESID 7 (S): H 8.487 8.487 8.399 0.088 RESID 8 (I): N 121.375 121.375 121.528 -0.153 RESID 8 (I): HA 4.627 4.627 4.180 0.447 RESID 8 (I): CA 60.390 60.390 60.864 -0.474 RESID 8 (I): CB 40.000 40.000 37.746 2.254 RESID 8 (I): H 8.139 8.139 8.185 -0.046 RESID 9 (H): N 125.734 125.734 122.544 3.190 RESID 9 (H): HA 4.768 4.768 4.807 -0.039 RESID 9 (H): CB 32.617 32.617 32.577 0.041 RESID 9 (H): H 8.743 8.743 8.718 0.025 RESID 10 (I): N 125.875 125.875 121.694 4.181 RESID 10 (I): HA 4.806 4.806 4.647 0.159 RESID 10 (I): CB 39.297 39.297 38.727 0.570 RESID 10 (I): H 8.035 8.035 8.351 -0.316 RESID 11 (E): N 129.438 129.438 127.577 1.861 RESID 11 (E): HA 4.472 4.472 4.485 -0.013 RESID 11 (E): CA 54.062 54.062 54.632 -0.570 RESID 11 (E): CB 32.617 32.617 31.798 0.819 RESID 11 (E): H 8.934 8.934 8.999 -0.065 RESID 12 (E): N 123.983 123.983 120.313 3.670 RESID 12 (E): HA 4.752 4.752 4.820 -0.068 RESID 12 (E): CA 54.062 54.062 55.129 -1.067 RESID 12 (E): CB 32.617 32.617 31.640 0.977 RESID 12 (E): H 8.192 8.192 8.427 -0.235 RESID 13 (Y): N 122.826 122.826 123.364 -0.538 RESID 13 (Y): HA 4.741 4.741 4.757 -0.016 RESID 13 (Y): CB 42.812 42.812 41.248 1.564 RESID 13 (Y): H 8.926 8.926 8.149 0.777 RESID 14 (E): N 119.329 119.329 121.785 -2.456 RESID 14 (E): HA 5.647 5.647 4.639 1.008 RESID 14 (E): CA 54.765 54.765 55.343 -0.578 RESID 14 (E): CB 34.375 34.375 32.803 1.571 RESID 14 (E): H 8.716 8.716 8.497 0.219 RESID 15 (S): N 116.172 116.172 116.114 0.058 RESID 15 (S): HA 4.616 4.616 4.755 -0.139 RESID 15 (S): CA 57.578 57.578 58.456 -0.878 RESID 15 (S): CB 66.015 66.015 64.832 1.183 RESID 15 (S): H 8.922 8.922 8.171 0.751 RESID 16 (E): N 125.172 125.172 125.410 -0.238 RESID 16 (E): HA 5.082 5.082 4.912 0.170 RESID 16 (E): CA 54.062 54.062 53.774 0.288 RESID 16 (E): CB 32.969 32.969 33.894 -0.925 RESID 16 (E): H 8.587 8.587 8.390 0.197 RESID 17 (A): N 124.890 124.890 125.864 -0.974 RESID 17 (A): HA 4.969 4.969 4.513 0.456 RESID 17 (A): CA 50.547 50.547 51.291 -0.744 RESID 17 (A): CB 19.610 19.610 19.463 0.147 RESID 17 (A): H 9.000 9.000 8.174 0.827 RESID 18 (R): N 125.376 125.376 126.083 -0.707 RESID 18 (R): HA 5.175 5.175 4.914 0.261 RESID 18 (R): CA 54.765 54.765 54.903 -0.138 RESID 18 (R): CB 34.375 34.375 30.800 3.575 RESID 18 (R): H 9.624 9.624 8.189 1.435 RESID 19 (D): N 119.828 119.828 124.425 -4.597 RESID 19 (D): HA 4.685 4.685 4.472 0.213 RESID 19 (D): CA 55.117 55.117 54.414 0.703 RESID 19 (D): CB 41.406 41.406 41.209 0.197 RESID 19 (D): H 8.420 8.420 8.094 0.326 RESID 20 (T): N 112.948 112.948 114.282 -1.334 RESID 20 (T): HA 4.979 4.979 4.379 0.600 RESID 20 (T): CA 60.390 60.390 61.726 -1.336 RESID 20 (T): CB 73.046 73.046 70.438 2.608 RESID 20 (T): H 7.602 7.602 8.226 -0.624 RESID 21 (K): HA 4.146 4.146 4.392 -0.246 RESID 21 (K): CA 58.984 58.984 57.992 0.992 RESID 21 (K): CB 32.266 32.266 31.190 1.076 RESID 22 (L): N 117.346 117.346 120.141 -2.795 RESID 22 (L): HA 4.532 4.532 4.422 0.110 RESID 22 (L): CA 54.062 54.062 54.562 -0.499 RESID 22 (L): CB 42.812 42.812 42.804 0.008 RESID 22 (L): H 7.848 7.848 7.406 0.442 RESID 23 (G): N 108.437 108.437 109.256 -0.819 RESID 23 (G): CA 43.516 43.516 44.306 -0.791 RESID 23 (G): H 7.407 7.407 7.458 -0.051 RESID 24 (P): HA 4.894 4.894 4.587 0.307 RESID 24 (P): CA 63.906 63.906 62.437 1.469 RESID 24 (P): CB 31.563 31.563 33.254 -1.691 RESID 25 (E): N 118.281 118.281 118.248 0.033 RESID 25 (E): HA 4.621 4.621 4.373 0.248 RESID 25 (E): CA 56.523 56.523 56.707 -0.184 RESID 25 (E): CB 32.266 32.266 31.177 1.089 RESID 25 (E): H 8.341 8.341 8.939 -0.598 RESID 26 (E): N 119.406 119.406 119.224 0.182 RESID 26 (E): HA 4.710 4.710 4.566 0.144 RESID 26 (E): CA 54.765 54.765 55.645 -0.880 RESID 26 (E): CB 33.672 33.672 31.262 2.410 RESID 26 (E): H 8.336 8.336 7.779 0.557 RESID 27 (I): N 127.472 127.472 121.678 5.794 RESID 27 (I): HA 5.009 5.009 4.203 0.806 RESID 27 (I): CA 60.390 60.390 62.078 -1.688 RESID 27 (I): CB 37.187 37.187 38.796 -1.609 RESID 27 (I): H 8.405 8.405 8.629 -0.224 RESID 28 (T): N 124.387 124.387 121.497 2.890 RESID 28 (T): HA 4.492 4.492 4.594 -0.102 RESID 28 (T): CA 59.687 59.687 60.134 -0.447 RESID 28 (T): CB 68.125 68.125 70.090 -1.965 RESID 28 (T): H 8.191 8.191 8.421 -0.230 RESID 29 (R): N 120.568 120.568 120.335 0.233 RESID 29 (R): HA 4.202 4.202 4.639 -0.437 RESID 29 (R): CA 55.468 55.468 55.177 0.291 RESID 29 (R): CB 32.266 32.266 31.100 1.166 RESID 29 (R): H 7.995 7.995 8.475 -0.480 RESID 30 (D): N 123.906 123.906 123.047 0.859 RESID 30 (D): HA 4.619 4.619 4.718 -0.099 RESID 30 (D): CA 53.359 53.359 53.868 -0.509 RESID 30 (D): CB 38.594 38.594 42.183 -3.589 RESID 30 (D): H 8.784 8.784 8.680 0.104 RESID 31 (I): N 123.422 123.422 122.633 0.789 RESID 31 (I): HA 4.063 4.063 4.516 -0.453 RESID 31 (I): CA 57.578 57.578 56.662 0.916 RESID 31 (I): CB 40.703 40.703 36.513 4.190 RESID 31 (I): H 7.404 7.404 8.024 -0.620 RESID 32 (P): HA 4.273 4.273 4.516 -0.243 RESID 32 (P): CA 63.554 63.554 62.917 0.637 RESID 32 (P): CB 32.266 32.266 32.597 -0.332 RESID 33 (N): N 114.027 114.027 114.400 -0.373 RESID 33 (N): HA 4.269 4.269 4.373 -0.104 RESID 33 (N): CA 55.117 55.117 53.950 1.167 RESID 33 (N): CB 37.891 37.891 37.227 0.664 RESID 33 (N): H 8.880 8.880 8.657 0.223 RESID 34 (V): N 117.111 117.111 120.756 -3.645 RESID 34 (V): HA 4.249 4.249 4.206 0.043 RESID 34 (V): CA 62.148 62.148 61.773 0.375 RESID 34 (V): CB 33.672 33.672 33.413 0.260 RESID 34 (V): H 7.328 7.328 7.476 -0.148 RESID 35 (G): N 113.600 113.600 111.566 2.034 RESID 35 (G): CA 44.219 44.219 44.426 -0.207 RESID 35 (G): H 8.653 8.653 8.165 0.488 RESID 36 (E): N 118.562 118.562 123.296 -4.734 RESID 36 (E): HA 3.888 3.888 3.921 -0.033 RESID 36 (E): CA 59.687 59.687 59.098 0.589 RESID 36 (E): CB 29.453 29.453 29.292 0.161 RESID 36 (E): H 8.457 8.457 8.895 -0.438 RESID 37 (D): N 118.140 118.140 121.031 -2.891 RESID 37 (D): HA 4.335 4.335 4.488 -0.153 RESID 37 (D): CA 56.875 56.875 56.642 0.232 RESID 37 (D): CB 40.000 40.000 39.878 0.122 RESID 37 (D): H 8.728 8.728 8.757 -0.029 RESID 38 (A): N 120.752 120.752 120.216 0.536 RESID 38 (A): HA 4.288 4.288 4.215 0.073 RESID 38 (A): CA 53.359 53.359 54.190 -0.831 RESID 38 (A): CB 18.555 18.555 18.913 -0.358 RESID 38 (A): H 7.642 7.642 7.493 0.149 RESID 39 (L): N 117.015 117.015 112.360 4.655 RESID 39 (L): HA 4.295 4.295 4.762 -0.467 RESID 39 (L): CA 54.765 54.765 54.131 0.634 RESID 39 (L): CB 43.164 43.164 41.784 1.380 RESID 39 (L): H 7.446 7.446 7.237 0.209 RESID 40 (R): N 118.017 118.017 119.285 -1.268 RESID 40 (R): HA 4.064 4.064 4.127 -0.063 RESID 40 (R): CA 59.687 59.687 58.430 1.257 RESID 40 (R): CB 30.508 30.508 30.521 -0.013 RESID 40 (R): H 7.079 7.079 7.750 -0.671 RESID 41 (N): N 115.439 115.439 116.672 -1.233 RESID 41 (N): HA 4.996 4.996 4.746 0.250 RESID 41 (N): CA 53.359 53.359 53.548 -0.189 RESID 41 (N): CB 39.297 39.297 38.928 0.369 RESID 41 (N): H 9.057 9.057 8.198 0.859 RESID 42 (L): N 118.703 118.703 121.353 -2.650 RESID 42 (L): HA 4.403 4.403 4.134 0.269 RESID 42 (L): CA 54.062 54.062 56.433 -2.371 RESID 42 (L): CB 42.812 42.812 42.496 0.316 RESID 42 (L): H 7.719 7.719 7.972 -0.253 RESID 43 (D): N 122.791 122.791 125.139 -2.348 RESID 43 (D): HA 4.481 4.481 4.838 -0.357 RESID 43 (D): CA 52.656 52.656 53.309 -0.653 RESID 43 (D): CB 39.648 39.648 42.292 -2.644 RESID 43 (D): H 8.933 8.933 7.875 1.058 RESID 44 (D): N 114.917 114.917 117.839 -2.922 RESID 44 (D): HA 4.278 4.278 4.353 -0.075 RESID 44 (D): CA 56.875 56.875 55.850 1.024 RESID 44 (D): CB 40.000 40.000 40.217 -0.217 RESID 44 (D): H 8.281 8.281 8.802 -0.521 RESID 45 (R): N 118.140 118.140 118.989 -0.849 RESID 45 (R): HA 4.366 4.366 4.335 0.031 RESID 45 (R): CA 55.117 55.117 56.236 -1.119 RESID 45 (R): CB 30.859 30.859 30.360 0.499 RESID 45 (R): H 8.500 8.500 8.211 0.289 RESID 46 (G): N 101.828 101.828 107.062 -5.234 RESID 46 (G): CA 45.273 45.273 45.160 0.113 RESID 46 (G): H 7.680 7.680 7.796 -0.116 RESID 47 (V): N 119.955 119.955 119.374 0.581 RESID 47 (V): HA 4.406 4.406 4.398 0.008 RESID 47 (V): CA 61.796 61.796 59.289 2.507 RESID 47 (V): CB 33.672 33.672 34.100 -0.428 RESID 47 (V): H 8.007 8.007 7.410 0.597 RESID 48 (I): N 128.406 128.406 126.972 1.434 RESID 48 (I): HA 4.202 4.202 3.982 0.220 RESID 48 (I): CA 59.687 59.687 61.136 -1.449 RESID 48 (I): CB 38.945 38.945 36.633 2.312 RESID 48 (I): H 8.145 8.145 7.917 0.228 RESID 49 (R): N 123.765 123.765 126.659 -2.894 RESID 49 (R): HA 4.328 4.328 4.270 0.058 RESID 49 (R): CA 56.875 56.875 55.977 0.898 RESID 49 (R): CB 31.563 31.563 31.714 -0.151 RESID 49 (R): H 7.447 7.447 8.293 -0.846 RESID 50 (I): N 121.094 121.094 120.572 0.522 RESID 50 (I): HA 3.414 3.414 3.746 -0.332 RESID 50 (I): CA 64.609 64.609 61.597 3.012 RESID 50 (I): H 8.284 8.284 8.213 0.071 RESID 51 (G): N 115.791 115.791 113.076 2.715 RESID 51 (G): CA 44.922 44.922 45.165 -0.243 RESID 51 (G): H 8.679 8.679 8.997 -0.318 RESID 52 (A): N 122.065 122.065 123.135 -1.070 RESID 52 (A): HA 4.246 4.246 4.584 -0.338 RESID 52 (A): CA 52.656 52.656 50.707 1.949 RESID 52 (A): CB 18.906 18.906 20.318 -1.412 RESID 52 (A): H 7.496 7.496 7.500 -0.004 RESID 53 (E): N 121.468 121.468 123.480 -2.012 RESID 53 (E): HA 4.892 4.892 4.152 0.740 RESID 53 (E): CB 30.508 30.508 30.114 0.394 RESID 53 (E): H 8.427 8.427 8.553 -0.126 RESID 54 (V): N 117.437 117.437 123.913 -6.476 RESID 54 (V): HA 4.979 4.979 4.157 0.822 RESID 54 (V): CA 58.632 58.632 60.488 -1.856 RESID 54 (V): CB 35.781 35.781 33.163 2.618 RESID 54 (V): H 9.002 9.002 8.254 0.748 RESID 55 (K): N 123.906 123.906 123.270 0.636 RESID 55 (K): HA 4.698 4.698 4.531 0.167 RESID 55 (K): CA 53.359 53.359 54.838 -1.479 RESID 55 (K): CB 35.781 35.781 34.555 1.226 RESID 55 (K): H 9.244 9.244 7.866 1.378 RESID 56 (D): N 118.562 118.562 121.149 -2.587 RESID 56 (D): HA 3.764 3.764 4.364 -0.600 RESID 56 (D): CA 56.172 56.172 56.572 -0.400 RESID 56 (D): CB 40.000 40.000 41.063 -1.063 RESID 56 (D): H 8.176 8.176 8.748 -0.572 RESID 57 (G): N 112.515 112.515 114.070 -1.555 RESID 57 (G): CA 45.625 45.625 45.163 0.462 RESID 57 (G): H 8.841 8.841 8.978 -0.137 RESID 58 (D): N 121.375 121.375 121.826 -0.451 RESID 58 (D): HA 4.532 4.532 4.941 -0.409 RESID 58 (D): CA 54.765 54.765 52.830 1.935 RESID 58 (D): CB 41.055 41.055 40.706 0.349 RESID 58 (D): H 8.209 8.209 7.721 0.488 RESID 59 (L): N 119.828 119.828 122.763 -2.935 RESID 59 (L): HA 3.976 3.976 4.229 -0.253 RESID 59 (L): CA 56.875 56.875 55.454 1.421 RESID 59 (L): CB 44.219 44.219 42.795 1.424 RESID 59 (L): H 8.570 8.570 8.253 0.317 RESID 60 (L): N 116.594 116.594 112.182 4.412 RESID 60 (L): HA 4.518 4.518 4.010 0.508 RESID 60 (L): CB 44.922 44.922 40.059 4.863 RESID 60 (L): H 8.816 8.816 7.966 0.850 RESID 61 (V): N 115.656 115.656 110.943 4.713 RESID 61 (V): HA 4.618 4.618 4.443 0.175 RESID 61 (V): CA 61.093 61.093 60.155 0.938 RESID 61 (V): CB 36.484 36.484 35.007 1.477 RESID 61 (V): H 7.322 7.322 7.381 -0.059 RESID 62 (G): N 117.191 117.191 111.959 5.232 RESID 62 (G): CA 45.625 45.625 44.477 1.148 RESID 62 (G): H 9.563 9.563 8.490 1.073 RESID 63 (K): N 127.584 127.584 125.664 1.920 RESID 63 (K): HA 5.328 5.328 4.665 0.663 RESID 63 (K): CA 56.172 56.172 55.319 0.853 RESID 63 (K): CB 35.078 35.078 34.270 0.808 RESID 63 (K): H 8.712 8.712 8.006 0.706 RESID 64 (V): N 114.383 114.383 121.412 -7.029 RESID 64 (V): HA 5.523 5.523 5.063 0.460 RESID 64 (V): CA 57.578 57.578 59.207 -1.629 RESID 64 (V): CB 35.781 35.781 34.514 1.267 RESID 64 (V): H 8.481 8.481 7.908 0.573 RESID 65 (T): N 118.431 118.431 116.466 1.965 RESID 65 (T): HA 4.602 4.602 4.854 -0.252 RESID 65 (T): CA 59.687 59.687 58.454 1.233 RESID 65 (T): CB 72.343 72.343 68.717 3.626 RESID 65 (T): H 8.637 8.637 7.973 0.664 RESID 66 (P): HA 4.557 4.557 4.394 0.163 RESID 66 (P): CA 63.906 63.906 62.895 1.011 RESID 66 (P): CB 32.969 32.969 32.281 0.688 RESID 67 (K): N 122.359 122.359 121.866 0.493 RESID 67 (K): HA 4.391 4.391 4.584 -0.193 RESID 67 (K): CA 56.172 56.172 54.854 1.318 RESID 67 (K): CB 35.078 35.078 36.553 -1.474 RESID 67 (K): H 8.371 8.371 7.939 0.432 RESID 68 (G): N 109.563 109.563 111.454 -1.891 RESID 68 (G): CA 44.922 44.922 45.402 -0.480 RESID 68 (G): H 8.583 8.583 8.586 -0.003 RESID 69 (V): N 118.378 118.378 122.968 -4.590 RESID 69 (V): HA 4.032 4.032 4.047 -0.015 RESID 69 (V): CA 63.203 63.203 64.687 -1.484 RESID 69 (V): CB 32.266 32.266 32.487 -0.222 RESID 69 (V): H 8.235 8.235 8.336 -0.101 RESID 70 (T): N 114.484 114.484 113.408 1.076 RESID 70 (T): HA 4.281 4.281 4.220 0.061 RESID 70 (T): CA 62.500 62.500 64.248 -1.748 RESID 70 (T): CB 69.531 69.531 68.899 0.632 RESID 70 (T): H 8.085 8.085 7.835 0.250 RESID 71 (E): N 121.656 121.656 120.724 0.932 RESID 71 (E): HA 4.325 4.325 4.461 -0.136 RESID 71 (E): CA 56.172 56.172 55.681 0.491 RESID 71 (E): CB 30.859 30.859 28.847 2.012 RESID 71 (E): H 8.175 8.175 8.223 -0.048 RESID 72 (L): N 122.219 122.219 119.099 3.120 RESID 72 (L): HA 4.534 4.534 4.277 0.257 RESID 72 (L): CA 54.765 54.765 54.648 0.117 RESID 72 (L): CB 42.812 42.812 43.013 -0.201 RESID 72 (L): H 7.770 7.770 7.426 0.344 RESID 73 (T): N 114.407 114.407 111.279 3.128 RESID 73 (T): HA 4.405 4.405 4.510 -0.105 RESID 73 (T): CA 61.093 61.093 60.426 0.667 RESID 73 (T): CB 70.937 70.937 71.176 -0.239 RESID 73 (T): H 8.869 8.869 8.032 0.837 RESID 74 (A): N 123.782 123.782 121.948 1.834 RESID 74 (A): HA 4.026 4.026 4.118 -0.092 RESID 74 (A): CA 55.468 55.468 54.795 0.673 RESID 74 (A): CB 18.203 18.203 18.474 -0.271 RESID 74 (A): H 8.831 8.831 8.667 0.164 RESID 75 (E): N 117.578 117.578 117.843 -0.265 RESID 75 (E): HA 4.043 4.043 4.137 -0.094 RESID 75 (E): CA 59.687 59.687 58.930 0.757 RESID 75 (E): CB 29.453 29.453 29.557 -0.104 RESID 75 (E): H 8.637 8.637 7.910 0.727 RESID 76 (E): N 120.042 120.042 119.714 0.328 RESID 76 (E): HA 4.010 4.010 4.173 -0.163 RESID 76 (E): CA 58.281 58.281 59.074 -0.793 RESID 76 (E): CB 30.859 30.859 29.541 1.319 RESID 76 (E): H 7.847 7.847 7.540 0.307 RESID 77 (R): N 119.687 119.687 119.177 0.510 RESID 77 (R): HA 3.975 3.975 4.038 -0.063 RESID 77 (R): CA 58.984 58.984 59.165 -0.181 RESID 77 (R): CB 30.156 30.156 29.987 0.169 RESID 77 (R): H 8.452 8.452 8.442 0.010 RESID 78 (L): N 120.250 120.250 116.975 3.275 RESID 78 (L): HA 4.210 4.210 4.454 -0.244 RESID 78 (L): CA 56.875 56.875 56.820 0.055 RESID 78 (L): CB 42.109 42.109 42.000 0.109 RESID 78 (L): H 7.685 7.685 7.487 0.198 RESID 79 (L): N 119.265 119.265 121.040 -1.775 RESID 79 (L): HA 4.208 4.208 3.961 0.247 RESID 79 (L): CA 56.875 56.875 57.744 -0.869 RESID 79 (L): CB 42.109 42.109 41.489 0.620 RESID 79 (L): H 7.679 7.679 7.352 0.327 RESID 80 (H): N 118.348 118.348 119.045 -0.697 RESID 80 (H): HA 4.422 4.422 4.192 0.230 RESID 80 (H): CA 57.578 57.578 59.515 -1.937 RESID 80 (H): CB 30.156 30.156 29.800 0.356 RESID 80 (H): H 8.127 8.127 7.871 0.256 RESID 81 (A): N 122.359 122.359 121.505 0.854 RESID 81 (A): HA 4.204 4.204 4.225 -0.021 RESID 81 (A): CA 54.062 54.062 54.651 -0.589 RESID 81 (A): CB 18.906 18.906 18.243 0.663 RESID 81 (A): H 7.908 7.908 7.848 0.060 RESID 82 (I): N 117.705 117.705 118.197 -0.492 RESID 82 (I): HA 3.972 3.972 3.934 0.038 RESID 82 (I): CA 62.500 62.500 62.947 -0.447 RESID 82 (I): CB 38.594 38.594 37.338 1.256 RESID 82 (I): H 7.780 7.780 7.219 0.561 RESID 83 (F): N 120.528 120.528 118.775 1.753 RESID 83 (F): HA 4.633 4.633 4.354 0.279 RESID 83 (F): CA 58.281 58.281 59.032 -0.751 RESID 83 (F): CB 40.000 40.000 39.842 0.158 RESID 83 (F): H 8.227 8.227 8.081 0.146 RESID 84 (G): N 110.328 110.328 108.317 2.011 RESID 84 (G): CA 45.625 45.625 45.610 0.015 RESID 84 (G): H 8.157 8.157 8.264 -0.107 RESID 85 (E): N 120.975 120.975 116.457 4.518 RESID 85 (E): HA 4.234 4.234 4.537 -0.303 RESID 85 (E): CA 57.226 57.226 54.646 2.580 RESID 85 (E): CB 30.156 30.156 31.997 -1.841 RESID 85 (E): H 8.374 8.374 7.511 0.863 RESID 86 (K): N 121.202 121.202 121.360 -0.158 RESID 86 (K): HA 4.291 4.291 4.076 0.215 RESID 86 (K): CA 56.172 56.172 56.331 -0.159 RESID 86 (K): CB 32.969 32.969 32.334 0.635 RESID 86 (K): H 8.230 8.230 8.321 -0.091 RESID 87 (A): N 124.596 124.596 125.728 -1.132 RESID 87 (A): HA 4.236 4.236 4.469 -0.233 RESID 87 (A): CA 52.656 52.656 51.252 1.404 RESID 87 (A): CB 19.610 19.610 21.310 -1.700 RESID 87 (A): H 8.179 8.179 8.101 0.078 RESID 88 (R): N 120.688 120.688 119.831 0.857 RESID 88 (R): HA 4.344 4.344 4.536 -0.192 RESID 88 (R): CA 56.172 56.172 55.092 1.080 RESID 88 (R): CB 30.859 30.859 30.985 -0.126 RESID 88 (R): H 8.274 8.274 8.369 -0.095 RESID 89 (E): N 124.469 124.469 122.402 2.067 RESID 89 (E): HA 4.575 4.575 4.629 -0.054 RESID 89 (E): CA 55.468 55.468 55.636 -0.168 RESID 89 (E): CB 30.156 30.156 31.569 -1.413 RESID 89 (E): H 8.632 8.632 8.691 -0.059 RESID 90 (V): N 114.440 114.440 116.559 -2.119 RESID 90 (V): HA 5.047 5.047 4.613 0.434 RESID 90 (V): CA 58.984 58.984 59.445 -0.461 RESID 90 (V): CB 36.484 36.484 35.010 1.474 RESID 90 (V): H 8.246 8.246 8.246 -0.000 RESID 91 (R): N 118.602 118.602 120.842 -2.240 RESID 91 (R): HA 4.771 4.771 4.629 0.142 RESID 91 (R): CB 33.672 33.672 33.055 0.617 RESID 91 (R): H 9.062 9.062 8.448 0.614 RESID 92 (D): N 121.656 121.656 124.316 -2.660 RESID 92 (D): HA 4.754 4.754 4.629 0.125 RESID 92 (D): CB 41.406 41.406 40.025 1.381 RESID 92 (D): H 8.770 8.770 8.696 0.074 RESID 93 (T): N 124.654 124.654 112.334 12.320 RESID 93 (T): HA 4.586 4.586 4.450 0.136 RESID 93 (T): CA 60.390 60.390 61.032 -0.642 RESID 93 (T): CB 66.718 66.718 69.442 -2.724 RESID 93 (T): H 9.253 9.253 8.070 1.183 RESID 94 (S): N 117.437 117.437 116.937 0.500 RESID 94 (S): HA 4.455 4.455 4.566 -0.111 RESID 94 (S): CA 60.390 60.390 57.727 2.663 RESID 94 (S): CB 63.906 63.906 64.597 -0.691 RESID 94 (S): H 8.564 8.564 7.413 1.151 RESID 95 (L): N 125.594 125.594 118.665 6.929 RESID 95 (L): HA 4.684 4.684 4.464 0.220 RESID 95 (L): CB 43.516 43.516 42.947 0.569 RESID 95 (L): H 8.964 8.964 7.955 1.009 RESID 96 (R): N 128.669 128.669 122.483 6.186 RESID 96 (R): HA 5.061 5.061 4.463 0.598 RESID 96 (R): CA 54.062 54.062 55.077 -1.015 RESID 96 (R): CB 34.375 34.375 30.353 4.022 RESID 96 (R): H 8.709 8.709 8.468 0.241 RESID 97 (V): N 121.375 121.375 127.045 -5.670 RESID 97 (V): HA 3.386 3.386 4.518 -1.132 RESID 97 (V): CA 61.093 61.093 59.625 1.468 RESID 97 (V): CB 32.266 32.266 33.209 -0.943 RESID 97 (V): H 8.745 8.745 8.525 0.220 RESID 98 (P): HA 4.543 4.543 4.592 -0.049 RESID 98 (P): CA 62.500 62.500 62.574 -0.074 RESID 98 (P): CB 32.969 32.969 32.743 0.226 RESID 99 (H): N 118.140 118.140 119.010 -0.870 RESID 99 (H): HA 4.272 4.272 4.321 -0.049 RESID 99 (H): CA 58.281 58.281 56.871 1.409 RESID 99 (H): CB 30.156 30.156 30.019 0.137 RESID 99 (H): H 8.368 8.368 8.442 -0.074 RESID 100 (G): N 116.101 116.101 116.756 -0.655 RESID 100 (G): CA 45.625 45.625 45.384 0.241 RESID 100 (G): H 9.411 9.411 9.132 0.279 RESID 101 (G): N 108.798 108.798 109.590 -0.792 RESID 101 (G): CA 45.625 45.625 45.743 -0.118 RESID 101 (G): H 8.399 8.399 7.993 0.406 RESID 102 (G): N 105.967 105.967 109.381 -3.414 RESID 102 (G): CA 45.625 45.625 45.505 0.119 RESID 102 (G): H 8.310 8.310 8.325 -0.015 RESID 103 (G): N 107.574 107.574 107.213 0.361 RESID 103 (G): CA 46.328 46.328 43.643 2.685 RESID 103 (G): H 8.075 8.075 7.594 0.481 RESID 104 (I): N 122.219 122.219 118.657 3.562 RESID 104 (I): HA 5.075 5.075 4.392 0.683 RESID 104 (I): CA 58.281 58.281 60.098 -1.817 RESID 104 (I): CB 40.703 40.703 42.260 -1.557 RESID 104 (I): H 8.269 8.269 7.622 0.647 RESID 105 (I): N 124.237 124.237 124.976 -0.739 RESID 105 (I): HA 4.312 4.312 4.218 0.094 RESID 105 (I): CA 60.390 60.390 61.111 -0.721 RESID 105 (I): CB 34.375 34.375 34.929 -0.554 RESID 105 (I): H 8.965 8.965 8.332 0.633 RESID 106 (H): N 135.053 135.053 129.131 5.922 RESID 106 (H): HA 4.506 4.506 4.822 -0.316 RESID 106 (H): CA 57.578 57.578 56.068 1.510 RESID 106 (H): CB 33.672 33.672 31.580 2.092 RESID 106 (H): H 9.604 9.604 8.496 1.108 RESID 107 (D): N 112.528 112.528 118.406 -5.878 RESID 107 (D): HA 4.707 4.707 4.797 -0.090 RESID 107 (D): CB 42.812 42.812 44.991 -2.179 RESID 107 (D): H 7.930 7.930 7.742 0.188 RESID 108 (V): N 121.656 121.656 120.360 1.296 RESID 108 (V): HA 5.028 5.028 4.424 0.604 RESID 108 (V): CA 61.796 61.796 61.673 0.123 RESID 108 (V): CB 36.484 36.484 35.594 0.890 RESID 108 (V): H 8.325 8.325 8.334 -0.009 RESID 109 (K): N 126.798 126.798 127.941 -1.143 RESID 109 (K): HA 4.676 4.676 4.539 0.137 RESID 109 (K): CB 37.187 37.187 34.874 2.313 RESID 109 (K): H 9.417 9.417 8.410 1.007 RESID 110 (V): N 121.892 121.892 122.944 -1.052 RESID 110 (V): HA 4.676 4.676 4.247 0.429 RESID 110 (V): CB 33.672 33.672 34.268 -0.596 RESID 110 (V): H 8.206 8.206 8.220 -0.014 RESID 111 (F): N 126.578 126.578 127.727 -1.149 RESID 111 (F): HA 4.995 4.995 4.827 0.168 RESID 111 (F): CA 56.172 56.172 55.666 0.506 RESID 111 (F): CB 42.109 42.109 40.826 1.283 RESID 111 (F): H 9.459 9.459 9.059 0.400 RESID 112 (N): N 121.797 121.797 119.001 2.796 RESID 112 (N): HA 5.425 5.425 5.181 0.244 RESID 112 (N): CA 52.656 52.656 51.704 0.952 RESID 112 (N): CB 42.109 42.109 42.161 -0.052 RESID 112 (N): H 10.663 10.663 8.345 2.318 RESID 113 (R): N 130.516 130.516 125.303 5.213 RESID 113 (R): HA 4.435 4.435 4.469 -0.034 RESID 113 (R): CA 59.687 59.687 58.821 0.866 RESID 113 (R): CB 30.859 30.859 30.067 0.792 RESID 113 (R): H 9.138 9.138 8.979 0.159 RESID 114 (E): N 119.008 119.008 119.232 -0.224 RESID 114 (E): HA 4.142 4.142 4.103 0.039 RESID 114 (E): CA 58.281 58.281 58.340 -0.060 RESID 114 (E): CB 29.453 29.453 29.019 0.434 RESID 114 (E): H 8.924 8.924 8.204 0.720 RESID 115 (D): N 116.593 116.593 117.244 -0.651 RESID 115 (D): HA 4.869 4.869 4.573 0.296 RESID 115 (D): CA 54.062 54.062 54.172 -0.111 RESID 115 (D): CB 42.109 42.109 41.568 0.541 RESID 115 (D): H 7.356 7.356 7.513 -0.157 RESID 116 (G): N 106.689 106.689 107.784 -1.095 RESID 116 (G): CA 44.922 44.922 44.627 0.296 RESID 116 (G): H 7.918 7.918 7.776 0.142 RESID 117 (D): N 119.329 119.329 121.919 -2.590 RESID 117 (D): HA 4.632 4.632 4.663 -0.031 RESID 117 (D): CA 55.468 55.468 53.927 1.541 RESID 117 (D): CB 41.406 41.406 41.658 -0.252 RESID 117 (D): H 7.220 7.220 7.825 -0.605 RESID 118 (E): N 123.484 123.484 125.109 -1.625 RESID 118 (E): HA 4.240 4.240 4.325 -0.085 RESID 118 (E): CA 56.875 56.875 57.020 -0.145 RESID 118 (E): CB 29.453 29.453 30.476 -1.023 RESID 118 (E): H 8.626 8.626 8.527 0.099 RESID 119 (L): N 129.139 129.139 127.180 1.959 RESID 119 (L): HA 4.759 4.759 4.803 -0.044 RESID 119 (L): CB 44.219 44.219 43.773 0.446 RESID 119 (L): H 8.106 8.106 8.304 -0.198 RESID 120 (P): CB 31.914 31.914 31.419 0.494 RESID 121 (P): HA 4.269 4.269 4.338 -0.069 RESID 121 (P): CA 63.906 63.906 63.653 0.253 RESID 121 (P): CB 31.563 31.563 31.178 0.385 RESID 122 (G): N 112.656 112.656 111.259 1.397 RESID 122 (G): CA 45.625 45.625 44.944 0.681 RESID 122 (G): H 8.827 8.827 8.756 0.071 RESID 123 (V): N 119.406 119.406 118.549 0.857 RESID 123 (V): HA 4.017 4.017 4.606 -0.589 RESID 123 (V): CA 62.851 62.851 61.234 1.617 RESID 123 (V): CB 32.266 32.266 34.017 -1.751 RESID 123 (V): H 7.845 7.845 7.390 0.455 RESID 124 (N): N 124.609 124.609 121.689 2.920 RESID 124 (N): HA 4.877 4.877 4.973 -0.096 RESID 124 (N): CA 54.765 54.765 53.702 1.063 RESID 124 (N): CB 40.000 40.000 41.433 -1.433 RESID 124 (N): H 9.206 9.206 8.682 0.524 RESID 125 (Q): N 117.959 117.959 115.279 2.680 RESID 125 (Q): HA 5.234 5.234 4.655 0.579 RESID 125 (Q): CA 56.172 56.172 55.254 0.918 RESID 125 (Q): CB 33.672 33.672 33.176 0.496 RESID 125 (Q): H 7.756 7.756 7.620 0.136 RESID 126 (L): N 125.559 125.559 122.327 3.232 RESID 126 (L): HA 5.261 5.261 5.018 0.243 RESID 126 (L): CA 54.765 54.765 54.738 0.027 RESID 126 (L): CB 47.734 47.734 46.261 1.473 RESID 126 (L): H 8.866 8.866 8.345 0.521 RESID 127 (V): N 126.578 126.578 125.748 0.830 RESID 127 (V): HA 5.127 5.127 4.626 0.501 RESID 127 (V): CA 60.390 60.390 59.925 0.465 RESID 127 (V): CB 35.078 35.078 35.327 -0.249 RESID 127 (V): H 9.367 9.367 9.051 0.316 RESID 128 (R): N 126.578 126.578 125.486 1.092 RESID 128 (R): HA 5.259 5.259 5.122 0.137 RESID 128 (R): CA 54.765 54.765 53.838 0.927 RESID 128 (R): CB 33.672 33.672 34.546 -0.874 RESID 128 (R): H 9.502 9.502 8.761 0.741 RESID 129 (V): N 123.977 123.977 118.561 5.416 RESID 129 (V): HA 4.489 4.489 4.469 0.020 RESID 129 (V): CA 61.093 61.093 61.224 -0.131 RESID 129 (V): CB 35.078 35.078 34.761 0.317 RESID 129 (V): H 9.051 9.051 8.157 0.894 RESID 130 (Y): N 124.673 124.673 122.261 2.412 RESID 130 (Y): HA 5.419 5.419 5.076 0.343 RESID 130 (Y): CA 56.172 56.172 56.541 -0.369 RESID 130 (Y): CB 39.297 39.297 40.129 -0.832 RESID 130 (Y): H 8.650 8.650 8.767 -0.117 RESID 131 (I): N 125.227 125.227 123.897 1.330 RESID 131 (I): HA 4.869 4.869 4.751 0.118 RESID 131 (I): CB 40.000 40.000 42.229 -2.229 RESID 131 (I): H 9.509 9.509 8.930 0.579 RESID 132 (V): N 126.859 126.859 122.620 4.239 RESID 132 (V): HA 4.729 4.729 5.095 -0.366 RESID 132 (V): CA 61.093 61.093 58.786 2.307 RESID 132 (V): CB 33.672 33.672 32.891 0.781 RESID 132 (V): H 9.606 9.606 8.037 1.569 RESID 133 (Q): N 128.406 128.406 125.850 2.556 RESID 133 (Q): HA 4.751 4.751 4.415 0.336 RESID 133 (Q): CA 54.765 54.765 55.097 -0.332 RESID 133 (Q): CB 31.563 31.563 28.978 2.585 RESID 133 (Q): H 9.153 9.153 8.251 0.902 RESID 134 (K): N 122.929 122.929 127.068 -4.139 RESID 134 (K): HA 4.725 4.725 4.136 0.589 RESID 134 (K): CA 56.172 56.172 57.085 -0.913 RESID 134 (K): CB 33.320 33.320 32.936 0.384 RESID 134 (K): H 8.561 8.561 8.543 0.018 RESID 135 (R): N 123.484 123.484 123.612 -0.128 RESID 135 (R): HA 4.503 4.503 4.187 0.316 RESID 135 (R): CA 55.468 55.468 56.586 -1.118 RESID 135 (R): CB 32.266 32.266 30.753 1.513 RESID 135 (R): H 8.596 8.596 8.424 0.172 RESID 136 (K): N 123.906 123.906 119.774 4.132 RESID 136 (K): HA 4.467 4.467 4.464 0.003 RESID 136 (K): CA 56.172 56.172 55.155 1.017 RESID 136 (K): CB 32.969 32.969 35.566 -2.597 RESID 136 (K): H 8.608 8.608 8.330 0.278 RESID 137 (I): N 123.571 123.571 119.756 3.815 RESID 137 (I): HA 4.184 4.184 3.996 0.188 RESID 137 (I): CA 61.093 61.093 61.492 -0.399 RESID 137 (I): CB 38.594 38.594 38.367 0.227 RESID 137 (I): H 8.353 8.353 8.160 0.193 RESID 138 (S): N 119.547 119.547 118.534 1.013 RESID 138 (S): HA 4.503 4.503 4.504 -0.001 RESID 138 (S): CA 58.281 58.281 58.639 -0.358 RESID 138 (S): CB 63.906 63.906 62.792 1.114 RESID 138 (S): H 8.410 8.410 8.300 0.110 RESID 139 (E): N 123.281 123.281 125.317 -2.036 RESID 139 (E): HA 4.307 4.307 4.641 -0.334 RESID 139 (E): CA 56.875 56.875 56.076 0.799 RESID 139 (E): CB 30.156 30.156 30.642 -0.486 RESID 139 (E): H 8.489 8.489 8.671 -0.182 RESID 140 (G): N 109.792 109.792 112.135 -2.343 RESID 140 (G): CA 45.625 45.625 44.975 0.650 RESID 140 (G): H 8.418 8.418 8.879 -0.461 N HA C CA CB H RESID 5 (Y): -2.788 -0.049 ----- 0.509 -0.502 -0.125 RESID 6 (T): 1.251 0.114 ----- 0.202 0.615 -0.465 RESID 7 (S): 2.735 -0.178 ----- 0.052 -0.097 0.088 RESID 8 (I): -0.153 0.447 ----- -0.474 2.254 -0.046 RESID 9 (H): 3.190 -0.039 ----- ----- 0.041 0.025 RESID 10 (I): 4.181 0.159 ----- ----- 0.570 -0.316 RESID 11 (E): 1.861 -0.013 ----- -0.570 0.819 -0.065 RESID 12 (E): 3.670 -0.068 ----- -1.067 0.977 -0.235 RESID 13 (Y): -0.538 -0.016 ----- ----- 1.564 0.777 RESID 14 (E): -2.456 1.008 ----- -0.578 1.571 0.219 RESID 15 (S): 0.058 -0.139 ----- -0.878 1.183 0.751 RESID 16 (E): -0.238 0.170 ----- 0.288 -0.925 0.197 RESID 17 (A): -0.974 0.456 ----- -0.744 0.147 0.827 RESID 18 (R): -0.707 0.261 ----- -0.138 3.575 1.435 RESID 19 (D): -4.597 0.213 ----- 0.703 0.197 0.326 RESID 20 (T): -1.334 0.600 ----- -1.336 2.608 -0.624 RESID 21 (K): ----- -0.246 ----- 0.992 1.076 ----- RESID 22 (L): -2.795 0.110 ----- -0.499 0.008 0.442 RESID 23 (G): -0.819 ----- ----- -0.791 ----- -0.051 RESID 24 (P): ----- 0.307 ----- 1.469 -1.691 ----- RESID 25 (E): 0.033 0.248 ----- -0.184 1.089 -0.598 RESID 26 (E): 0.182 0.144 ----- -0.880 2.410 0.557 RESID 27 (I): 5.794 0.806 ----- -1.688 -1.609 -0.224 RESID 28 (T): 2.890 -0.102 ----- -0.447 -1.965 -0.230 RESID 29 (R): 0.233 -0.437 ----- 0.291 1.166 -0.480 RESID 30 (D): 0.859 -0.099 ----- -0.509 -3.589 0.104 RESID 31 (I): 0.789 -0.453 ----- 0.916 4.190 -0.620 RESID 32 (P): ----- -0.243 ----- 0.637 -0.332 ----- RESID 33 (N): -0.373 -0.104 ----- 1.167 0.664 0.223 RESID 34 (V): -3.645 0.043 ----- 0.375 0.260 -0.148 RESID 35 (G): 2.034 ----- ----- -0.207 ----- 0.488 RESID 36 (E): -4.734 -0.033 ----- 0.589 0.161 -0.438 RESID 37 (D): -2.891 -0.153 ----- 0.232 0.122 -0.029 RESID 38 (A): 0.536 0.073 ----- -0.831 -0.358 0.149 RESID 39 (L): 4.655 -0.467 ----- 0.634 1.380 0.209 RESID 40 (R): -1.268 -0.063 ----- 1.257 -0.013 -0.671 RESID 41 (N): -1.233 0.250 ----- -0.189 0.369 0.859 RESID 42 (L): -2.650 0.269 ----- -2.371 0.316 -0.253 RESID 43 (D): -2.348 -0.357 ----- -0.653 -2.644 1.058 RESID 44 (D): -2.922 -0.075 ----- 1.024 -0.217 -0.521 RESID 45 (R): -0.849 0.031 ----- -1.119 0.499 0.289 RESID 46 (G): -5.234 ----- ----- 0.113 ----- -0.116 RESID 47 (V): 0.581 0.008 ----- 2.507 -0.428 0.597 RESID 48 (I): 1.434 0.220 ----- -1.449 2.312 0.228 RESID 49 (R): -2.894 0.058 ----- 0.898 -0.151 -0.846 RESID 50 (I): 0.522 -0.332 ----- 3.012 ----- 0.071 RESID 51 (G): 2.715 ----- ----- -0.243 ----- -0.318 RESID 52 (A): -1.070 -0.338 ----- 1.949 -1.412 -0.004 RESID 53 (E): -2.012 0.740 ----- ----- 0.394 -0.126 RESID 54 (V): -6.476 0.822 ----- -1.856 2.618 0.748 RESID 55 (K): 0.636 0.167 ----- -1.479 1.226 1.378 RESID 56 (D): -2.587 -0.600 ----- -0.400 -1.063 -0.572 RESID 57 (G): -1.555 ----- ----- 0.462 ----- -0.137 RESID 58 (D): -0.451 -0.409 ----- 1.935 0.349 0.488 RESID 59 (L): -2.935 -0.253 ----- 1.421 1.424 0.317 RESID 60 (L): 4.412 0.508 ----- ----- 4.863 0.850 RESID 61 (V): 4.713 0.175 ----- 0.938 1.477 -0.059 RESID 62 (G): 5.232 ----- ----- 1.148 ----- 1.073 RESID 63 (K): 1.920 0.663 ----- 0.853 0.808 0.706 RESID 64 (V): -7.029 0.460 ----- -1.629 1.267 0.573 RESID 65 (T): 1.965 -0.252 ----- 1.233 3.626 0.664 RESID 66 (P): ----- 0.163 ----- 1.011 0.688 ----- RESID 67 (K): 0.493 -0.193 ----- 1.318 -1.474 0.432 RESID 68 (G): -1.891 ----- ----- -0.480 ----- -0.003 RESID 69 (V): -4.590 -0.015 ----- -1.484 -0.222 -0.101 RESID 70 (T): 1.076 0.061 ----- -1.748 0.632 0.250 RESID 71 (E): 0.932 -0.136 ----- 0.491 2.012 -0.048 RESID 72 (L): 3.120 0.257 ----- 0.117 -0.201 0.344 RESID 73 (T): 3.128 -0.105 ----- 0.667 -0.239 0.837 RESID 74 (A): 1.834 -0.092 ----- 0.673 -0.271 0.164 RESID 75 (E): -0.265 -0.094 ----- 0.757 -0.104 0.727 RESID 76 (E): 0.328 -0.163 ----- -0.793 1.319 0.307 RESID 77 (R): 0.510 -0.063 ----- -0.181 0.169 0.010 RESID 78 (L): 3.275 -0.244 ----- 0.055 0.109 0.198 RESID 79 (L): -1.775 0.247 ----- -0.869 0.620 0.327 RESID 80 (H): -0.697 0.230 ----- -1.937 0.356 0.256 RESID 81 (A): 0.854 -0.021 ----- -0.589 0.663 0.060 RESID 82 (I): -0.492 0.038 ----- -0.447 1.256 0.561 RESID 83 (F): 1.753 0.279 ----- -0.751 0.158 0.146 RESID 84 (G): 2.011 ----- ----- 0.015 ----- -0.107 RESID 85 (E): 4.518 -0.303 ----- 2.580 -1.841 0.863 RESID 86 (K): -0.158 0.215 ----- -0.159 0.635 -0.091 RESID 87 (A): -1.132 -0.233 ----- 1.404 -1.700 0.078 RESID 88 (R): 0.857 -0.192 ----- 1.080 -0.126 -0.095 RESID 89 (E): 2.067 -0.054 ----- -0.168 -1.413 -0.059 RESID 90 (V): -2.119 0.434 ----- -0.461 1.474 -0.000 RESID 91 (R): -2.240 0.142 ----- ----- 0.617 0.614 RESID 92 (D): -2.660 0.125 ----- ----- 1.381 0.074 RESID 93 (T): 12.320 0.136 ----- -0.642 -2.724 1.183 RESID 94 (S): 0.500 -0.111 ----- 2.663 -0.691 1.151 RESID 95 (L): 6.929 0.220 ----- ----- 0.569 1.009 RESID 96 (R): 6.186 0.598 ----- -1.015 4.022 0.241 RESID 97 (V): -5.670 -1.132 ----- 1.468 -0.943 0.220 RESID 98 (P): ----- -0.049 ----- -0.074 0.226 ----- RESID 99 (H): -0.870 -0.049 ----- 1.409 0.137 -0.074 RESID 100 (G): -0.655 ----- ----- 0.241 ----- 0.279 RESID 101 (G): -0.792 ----- ----- -0.118 ----- 0.406 RESID 102 (G): -3.414 ----- ----- 0.119 ----- -0.015 RESID 103 (G): 0.361 ----- ----- 2.685 ----- 0.481 RESID 104 (I): 3.562 0.683 ----- -1.817 -1.557 0.647 RESID 105 (I): -0.739 0.094 ----- -0.721 -0.554 0.633 RESID 106 (H): 5.922 -0.316 ----- 1.510 2.092 1.108 RESID 107 (D): -5.878 -0.090 ----- ----- -2.179 0.188 RESID 108 (V): 1.296 0.604 ----- 0.123 0.890 -0.009 RESID 109 (K): -1.143 0.137 ----- ----- 2.313 1.007 RESID 110 (V): -1.052 0.429 ----- ----- -0.596 -0.014 RESID 111 (F): -1.149 0.168 ----- 0.506 1.283 0.400 RESID 112 (N): 2.796 0.244 ----- 0.952 -0.052 2.318 RESID 113 (R): 5.213 -0.034 ----- 0.866 0.792 0.159 RESID 114 (E): -0.224 0.039 ----- -0.060 0.434 0.720 RESID 115 (D): -0.651 0.296 ----- -0.111 0.541 -0.157 RESID 116 (G): -1.095 ----- ----- 0.296 ----- 0.142 RESID 117 (D): -2.590 -0.031 ----- 1.541 -0.252 -0.605 RESID 118 (E): -1.625 -0.085 ----- -0.145 -1.023 0.099 RESID 119 (L): 1.959 -0.044 ----- ----- 0.446 -0.198 RESID 120 (P): ----- ----- ----- ----- 0.494 ----- RESID 121 (P): ----- -0.069 ----- 0.253 0.385 ----- RESID 122 (G): 1.397 ----- ----- 0.681 ----- 0.071 RESID 123 (V): 0.857 -0.589 ----- 1.617 -1.751 0.455 RESID 124 (N): 2.920 -0.096 ----- 1.063 -1.433 0.524 RESID 125 (Q): 2.680 0.579 ----- 0.918 0.496 0.136 RESID 126 (L): 3.232 0.243 ----- 0.027 1.473 0.521 RESID 127 (V): 0.830 0.501 ----- 0.465 -0.249 0.316 RESID 128 (R): 1.092 0.137 ----- 0.927 -0.874 0.741 RESID 129 (V): 5.416 0.020 ----- -0.131 0.317 0.894 RESID 130 (Y): 2.412 0.343 ----- -0.369 -0.832 -0.117 RESID 131 (I): 1.330 0.118 ----- ----- -2.229 0.579 RESID 132 (V): 4.239 -0.366 ----- 2.307 0.781 1.569 RESID 133 (Q): 2.556 0.336 ----- -0.332 2.585 0.902 RESID 134 (K): -4.139 0.589 ----- -0.913 0.384 0.018 RESID 135 (R): -0.128 0.316 ----- -1.118 1.513 0.172 RESID 136 (K): 4.132 0.003 ----- 1.017 -2.597 0.278 RESID 137 (I): 3.815 0.188 ----- -0.399 0.227 0.193 RESID 138 (S): 1.013 -0.001 ----- -0.358 1.114 0.110 RESID 139 (E): -2.036 -0.334 ----- 0.799 -0.486 -0.182 RESID 140 (G): -2.343 ----- ----- 0.650 ----- -0.461 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 130 Average Difference: -0.332 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 150 Average Difference: -0.063 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 123 Average Difference: -0.183 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 121 Average Difference: -0.324 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 130 Average Difference: -0.247 +/- 0.506 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 120.121 -0.996 RESID 4 (V): HA 4.070 4.070 4.300 -0.230 RESID 4 (V): CA 62.500 62.500 61.142 1.358 RESID 4 (V): CB 32.969 32.969 33.960 -0.991 RESID 4 (V): H 7.998 7.998 8.353 -0.355 RESID 5 (Y): N 122.640 122.640 122.670 -0.030 RESID 5 (Y): HA 4.674 4.674 4.880 -0.205 RESID 5 (Y): CA 58.281 58.281 55.822 2.459 RESID 5 (Y): CB 38.594 38.594 37.563 1.031 RESID 5 (Y): H 8.305 8.305 7.895 0.410 RESID 6 (T): N 114.861 114.861 114.187 0.674 RESID 6 (T): HA 4.548 4.548 4.563 -0.015 RESID 6 (T): CA 61.796 61.796 59.684 2.112 RESID 6 (T): CB 70.234 70.234 70.539 -0.305 RESID 6 (T): H 8.003 8.003 7.849 0.154 RESID 7 (S): N 118.140 118.140 114.896 3.244 RESID 7 (S): HA 4.600 4.600 4.480 0.120 RESID 7 (S): CA 57.578 57.578 57.996 -0.418 RESID 7 (S): CB 64.609 64.609 63.244 1.365 RESID 7 (S): H 8.487 8.487 8.097 0.390 RESID 8 (I): N 121.375 121.375 119.382 1.993 RESID 8 (I): HA 4.627 4.627 3.967 0.660 RESID 8 (I): CA 60.390 60.390 60.696 -0.306 RESID 8 (I): CB 40.000 40.000 37.783 2.217 RESID 8 (I): H 8.139 8.139 8.028 0.111 RESID 9 (H): N 125.734 125.734 122.011 3.723 RESID 9 (H): HA 4.768 4.768 4.710 0.058 RESID 9 (H): CB 32.617 32.617 33.837 -1.220 RESID 9 (H): H 8.743 8.743 8.659 0.084 RESID 10 (I): N 125.875 125.875 122.300 3.575 RESID 10 (I): HA 4.806 4.806 4.723 0.083 RESID 10 (I): CB 39.297 39.297 38.870 0.428 RESID 10 (I): H 8.035 8.035 8.521 -0.486 RESID 11 (E): N 129.438 129.438 128.067 1.371 RESID 11 (E): HA 4.472 4.472 4.357 0.115 RESID 11 (E): CA 54.062 54.062 54.640 -0.578 RESID 11 (E): CB 32.617 32.617 31.800 0.817 RESID 11 (E): H 8.934 8.934 8.998 -0.064 RESID 12 (E): N 123.983 123.983 120.647 3.336 RESID 12 (E): HA 4.752 4.752 4.714 0.038 RESID 12 (E): CA 54.062 54.062 55.242 -1.180 RESID 12 (E): CB 32.617 32.617 31.380 1.238 RESID 12 (E): H 8.192 8.192 8.243 -0.051 RESID 13 (Y): N 122.826 122.826 123.584 -0.758 RESID 13 (Y): HA 4.741 4.741 4.719 0.022 RESID 13 (Y): CB 42.812 42.812 41.313 1.499 RESID 13 (Y): H 8.926 8.926 8.192 0.734 RESID 14 (E): N 119.329 119.329 122.687 -3.358 RESID 14 (E): HA 5.647 5.647 4.601 1.046 RESID 14 (E): CA 54.765 54.765 55.410 -0.645 RESID 14 (E): CB 34.375 34.375 32.532 1.843 RESID 14 (E): H 8.716 8.716 8.647 0.069 RESID 15 (S): N 116.172 116.172 117.679 -1.507 RESID 15 (S): HA 4.616 4.616 4.731 -0.115 RESID 15 (S): CA 57.578 57.578 58.285 -0.707 RESID 15 (S): CB 66.015 66.015 65.404 0.611 RESID 15 (S): H 8.922 8.922 8.251 0.671 RESID 16 (E): N 125.172 125.172 124.127 1.045 RESID 16 (E): HA 5.082 5.082 4.845 0.237 RESID 16 (E): CA 54.062 54.062 53.852 0.210 RESID 16 (E): CB 32.969 32.969 33.306 -0.337 RESID 16 (E): H 8.587 8.587 8.241 0.346 RESID 17 (A): N 124.890 124.890 127.801 -2.911 RESID 17 (A): HA 4.969 4.969 4.399 0.570 RESID 17 (A): CA 50.547 50.547 51.700 -1.153 RESID 17 (A): CB 19.610 19.610 19.207 0.403 RESID 17 (A): H 9.000 9.000 8.329 0.671 RESID 18 (R): N 125.376 125.376 124.881 0.495 RESID 18 (R): HA 5.175 5.175 4.966 0.209 RESID 18 (R): CA 54.765 54.765 55.178 -0.413 RESID 18 (R): CB 34.375 34.375 31.468 2.907 RESID 18 (R): H 9.624 9.624 7.970 1.654 RESID 19 (D): N 119.828 119.828 123.681 -3.853 RESID 19 (D): HA 4.685 4.685 4.517 0.168 RESID 19 (D): CA 55.117 55.117 54.457 0.660 RESID 19 (D): CB 41.406 41.406 41.105 0.301 RESID 19 (D): H 8.420 8.420 8.336 0.084 RESID 20 (T): N 112.948 112.948 114.212 -1.264 RESID 20 (T): HA 4.979 4.979 4.328 0.651 RESID 20 (T): CA 60.390 60.390 60.823 -0.433 RESID 20 (T): CB 73.046 73.046 70.303 2.743 RESID 20 (T): H 7.602 7.602 7.999 -0.397 RESID 21 (K): HA 4.146 4.146 4.389 -0.243 RESID 21 (K): CA 58.984 58.984 57.873 1.111 RESID 21 (K): CB 32.266 32.266 31.465 0.801 RESID 22 (L): N 117.346 117.346 119.765 -2.419 RESID 22 (L): HA 4.532 4.532 4.419 0.113 RESID 22 (L): CA 54.062 54.062 54.609 -0.547 RESID 22 (L): CB 42.812 42.812 42.665 0.147 RESID 22 (L): H 7.848 7.848 7.354 0.494 RESID 23 (G): N 108.437 108.437 109.028 -0.591 RESID 23 (G): CA 43.516 43.516 44.228 -0.712 RESID 23 (G): H 7.407 7.407 7.439 -0.032 RESID 24 (P): HA 4.894 4.894 4.592 0.302 RESID 24 (P): CA 63.906 63.906 62.389 1.517 RESID 24 (P): CB 31.563 31.563 33.316 -1.753 RESID 25 (E): N 118.281 118.281 117.817 0.464 RESID 25 (E): HA 4.621 4.621 4.434 0.187 RESID 25 (E): CA 56.523 56.523 56.982 -0.459 RESID 25 (E): CB 32.266 32.266 31.307 0.959 RESID 25 (E): H 8.341 8.341 8.742 -0.401 RESID 26 (E): N 119.406 119.406 118.182 1.224 RESID 26 (E): HA 4.710 4.710 4.516 0.194 RESID 26 (E): CA 54.765 54.765 55.508 -0.744 RESID 26 (E): CB 33.672 33.672 31.220 2.452 RESID 26 (E): H 8.336 8.336 7.815 0.521 RESID 27 (I): N 127.472 127.472 122.129 5.343 RESID 27 (I): HA 5.009 5.009 4.179 0.830 RESID 27 (I): CA 60.390 60.390 61.775 -1.385 RESID 27 (I): CB 37.187 37.187 38.359 -1.172 RESID 27 (I): H 8.405 8.405 8.432 -0.027 RESID 28 (T): N 124.387 124.387 120.608 3.779 RESID 28 (T): HA 4.492 4.492 4.657 -0.165 RESID 28 (T): CA 59.687 59.687 60.292 -0.605 RESID 28 (T): CB 68.125 68.125 70.619 -2.494 RESID 28 (T): H 8.191 8.191 8.319 -0.128 RESID 29 (R): N 120.568 120.568 121.459 -0.891 RESID 29 (R): HA 4.202 4.202 4.634 -0.432 RESID 29 (R): CA 55.468 55.468 55.687 -0.219 RESID 29 (R): CB 32.266 32.266 31.368 0.898 RESID 29 (R): H 7.995 7.995 8.489 -0.494 RESID 30 (D): N 123.906 123.906 122.558 1.348 RESID 30 (D): HA 4.619 4.619 4.773 -0.154 RESID 30 (D): CA 53.359 53.359 53.924 -0.565 RESID 30 (D): CB 38.594 38.594 42.169 -3.575 RESID 30 (D): H 8.784 8.784 8.459 0.325 RESID 31 (I): N 123.422 123.422 122.340 1.082 RESID 31 (I): HA 4.063 4.063 4.467 -0.404 RESID 31 (I): CA 57.578 57.578 57.949 -0.371 RESID 31 (I): CB 40.703 40.703 38.134 2.569 RESID 31 (I): H 7.404 7.404 7.897 -0.493 RESID 32 (P): HA 4.273 4.273 4.531 -0.258 RESID 32 (P): CA 63.554 63.554 62.964 0.590 RESID 32 (P): CB 32.266 32.266 32.487 -0.221 RESID 33 (N): N 114.027 114.027 113.988 0.039 RESID 33 (N): HA 4.269 4.269 4.352 -0.083 RESID 33 (N): CA 55.117 55.117 53.976 1.141 RESID 33 (N): CB 37.891 37.891 37.187 0.704 RESID 33 (N): H 8.880 8.880 8.635 0.245 RESID 34 (V): N 117.111 117.111 120.518 -3.407 RESID 34 (V): HA 4.249 4.249 4.160 0.089 RESID 34 (V): CA 62.148 62.148 62.051 0.097 RESID 34 (V): CB 33.672 33.672 33.184 0.488 RESID 34 (V): H 7.328 7.328 7.358 -0.030 RESID 35 (G): N 113.600 113.600 112.935 0.665 RESID 35 (G): CA 44.219 44.219 44.638 -0.419 RESID 35 (G): H 8.653 8.653 8.456 0.197 RESID 36 (E): N 118.562 118.562 120.757 -2.195 RESID 36 (E): HA 3.888 3.888 4.108 -0.220 RESID 36 (E): CA 59.687 59.687 59.081 0.606 RESID 36 (E): CB 29.453 29.453 29.802 -0.349 RESID 36 (E): H 8.457 8.457 8.800 -0.343 RESID 37 (D): N 118.140 118.140 118.293 -0.153 RESID 37 (D): HA 4.335 4.335 4.454 -0.119 RESID 37 (D): CA 56.875 56.875 56.346 0.529 RESID 37 (D): CB 40.000 40.000 39.506 0.494 RESID 37 (D): H 8.728 8.728 8.538 0.190 RESID 38 (A): N 120.752 120.752 120.890 -0.138 RESID 38 (A): HA 4.288 4.288 4.137 0.151 RESID 38 (A): CA 53.359 53.359 53.962 -0.604 RESID 38 (A): CB 18.555 18.555 18.597 -0.042 RESID 38 (A): H 7.642 7.642 8.305 -0.663 RESID 39 (L): N 117.015 117.015 111.140 5.875 RESID 39 (L): HA 4.295 4.295 4.743 -0.448 RESID 39 (L): CA 54.765 54.765 53.997 0.768 RESID 39 (L): CB 43.164 43.164 41.794 1.370 RESID 39 (L): H 7.446 7.446 7.065 0.381 RESID 40 (R): N 118.017 118.017 118.929 -0.912 RESID 40 (R): HA 4.064 4.064 4.171 -0.107 RESID 40 (R): CA 59.687 59.687 58.160 1.526 RESID 40 (R): CB 30.508 30.508 30.511 -0.003 RESID 40 (R): H 7.079 7.079 7.509 -0.430 RESID 41 (N): N 115.439 115.439 115.481 -0.042 RESID 41 (N): HA 4.996 4.996 4.709 0.287 RESID 41 (N): CA 53.359 53.359 52.884 0.475 RESID 41 (N): CB 39.297 39.297 40.384 -1.087 RESID 41 (N): H 9.057 9.057 8.180 0.877 RESID 42 (L): N 118.703 118.703 122.369 -3.666 RESID 42 (L): HA 4.403 4.403 4.107 0.296 RESID 42 (L): CA 54.062 54.062 55.966 -1.904 RESID 42 (L): CB 42.812 42.812 42.238 0.574 RESID 42 (L): H 7.719 7.719 7.870 -0.151 RESID 43 (D): N 122.791 122.791 127.051 -4.260 RESID 43 (D): HA 4.481 4.481 4.742 -0.261 RESID 43 (D): CA 52.656 52.656 52.840 -0.184 RESID 43 (D): CB 39.648 39.648 41.696 -2.048 RESID 43 (D): H 8.933 8.933 8.182 0.751 RESID 44 (D): N 114.917 114.917 119.331 -4.414 RESID 44 (D): HA 4.278 4.278 4.433 -0.155 RESID 44 (D): CA 56.875 56.875 56.805 0.070 RESID 44 (D): CB 40.000 40.000 40.647 -0.647 RESID 44 (D): H 8.281 8.281 8.793 -0.512 RESID 45 (R): N 118.140 118.140 116.447 1.693 RESID 45 (R): HA 4.366 4.366 4.181 0.185 RESID 45 (R): CA 55.117 55.117 56.771 -1.654 RESID 45 (R): CB 30.859 30.859 30.488 0.371 RESID 45 (R): H 8.500 8.500 8.393 0.107 RESID 46 (G): N 101.828 101.828 106.547 -4.719 RESID 46 (G): CA 45.273 45.273 45.004 0.269 RESID 46 (G): H 7.680 7.680 7.927 -0.247 RESID 47 (V): N 119.955 119.955 118.614 1.341 RESID 47 (V): HA 4.406 4.406 4.366 0.040 RESID 47 (V): CA 61.796 61.796 59.107 2.689 RESID 47 (V): CB 33.672 33.672 34.230 -0.558 RESID 47 (V): H 8.007 8.007 7.334 0.673 RESID 48 (I): N 128.406 128.406 129.028 -0.622 RESID 48 (I): HA 4.202 4.202 4.022 0.180 RESID 48 (I): CA 59.687 59.687 61.325 -1.638 RESID 48 (I): CB 38.945 38.945 37.645 1.300 RESID 48 (I): H 8.145 8.145 7.953 0.192 RESID 49 (R): N 123.765 123.765 125.926 -2.161 RESID 49 (R): HA 4.328 4.328 4.195 0.133 RESID 49 (R): CA 56.875 56.875 55.929 0.946 RESID 49 (R): CB 31.563 31.563 31.529 0.034 RESID 49 (R): H 7.447 7.447 8.242 -0.794 RESID 50 (I): N 121.094 121.094 120.078 1.016 RESID 50 (I): HA 3.414 3.414 3.833 -0.419 RESID 50 (I): CA 64.609 64.609 61.509 3.100 RESID 50 (I): H 8.284 8.284 8.220 0.064 RESID 51 (G): N 115.791 115.791 113.289 2.502 RESID 51 (G): CA 44.922 44.922 45.149 -0.227 RESID 51 (G): H 8.679 8.679 8.853 -0.174 RESID 52 (A): N 122.065 122.065 122.872 -0.807 RESID 52 (A): HA 4.246 4.246 4.588 -0.342 RESID 52 (A): CA 52.656 52.656 50.722 1.934 RESID 52 (A): CB 18.906 18.906 20.373 -1.467 RESID 52 (A): H 7.496 7.496 7.533 -0.037 RESID 53 (E): N 121.468 121.468 123.443 -1.975 RESID 53 (E): HA 4.892 4.892 4.221 0.671 RESID 53 (E): CB 30.508 30.508 30.290 0.218 RESID 53 (E): H 8.427 8.427 8.601 -0.174 RESID 54 (V): N 117.437 117.437 124.343 -6.906 RESID 54 (V): HA 4.979 4.979 4.150 0.829 RESID 54 (V): CA 58.632 58.632 61.103 -2.471 RESID 54 (V): CB 35.781 35.781 32.715 3.066 RESID 54 (V): H 9.002 9.002 8.132 0.870 RESID 55 (K): N 123.906 123.906 123.532 0.374 RESID 55 (K): HA 4.698 4.698 4.619 0.079 RESID 55 (K): CA 53.359 53.359 54.847 -1.488 RESID 55 (K): CB 35.781 35.781 34.873 0.908 RESID 55 (K): H 9.244 9.244 7.850 1.394 RESID 56 (D): N 118.562 118.562 121.286 -2.724 RESID 56 (D): HA 3.764 3.764 4.473 -0.709 RESID 56 (D): CA 56.172 56.172 54.932 1.240 RESID 56 (D): CB 40.000 40.000 40.656 -0.656 RESID 56 (D): H 8.176 8.176 8.512 -0.336 RESID 57 (G): N 112.515 112.515 110.984 1.531 RESID 57 (G): CA 45.625 45.625 45.385 0.240 RESID 57 (G): H 8.841 8.841 8.898 -0.057 RESID 58 (D): N 121.375 121.375 122.274 -0.899 RESID 58 (D): HA 4.532 4.532 4.902 -0.370 RESID 58 (D): CA 54.765 54.765 52.733 2.031 RESID 58 (D): CB 41.055 41.055 40.363 0.692 RESID 58 (D): H 8.209 8.209 7.730 0.479 RESID 59 (L): N 119.828 119.828 123.021 -3.193 RESID 59 (L): HA 3.976 3.976 4.159 -0.183 RESID 59 (L): CA 56.875 56.875 55.538 1.337 RESID 59 (L): CB 44.219 44.219 42.754 1.465 RESID 59 (L): H 8.570 8.570 8.145 0.425 RESID 60 (L): N 116.594 116.594 112.048 4.546 RESID 60 (L): HA 4.518 4.518 3.982 0.536 RESID 60 (L): CB 44.922 44.922 39.538 5.383 RESID 60 (L): H 8.816 8.816 7.981 0.835 RESID 61 (V): N 115.656 115.656 110.881 4.775 RESID 61 (V): HA 4.618 4.618 4.471 0.147 RESID 61 (V): CA 61.093 61.093 59.272 1.821 RESID 61 (V): CB 36.484 36.484 35.392 1.093 RESID 61 (V): H 7.322 7.322 7.289 0.033 RESID 62 (G): N 117.191 117.191 111.998 5.193 RESID 62 (G): CA 45.625 45.625 44.533 1.092 RESID 62 (G): H 9.563 9.563 8.200 1.363 RESID 63 (K): N 127.584 127.584 126.320 1.264 RESID 63 (K): HA 5.328 5.328 4.612 0.716 RESID 63 (K): CA 56.172 56.172 55.586 0.586 RESID 63 (K): CB 35.078 35.078 33.911 1.167 RESID 63 (K): H 8.712 8.712 7.997 0.715 RESID 64 (V): N 114.383 114.383 121.429 -7.046 RESID 64 (V): HA 5.523 5.523 4.935 0.588 RESID 64 (V): CA 57.578 57.578 60.270 -2.692 RESID 64 (V): CB 35.781 35.781 34.951 0.830 RESID 64 (V): H 8.481 8.481 7.971 0.510 RESID 65 (T): N 118.431 118.431 116.321 2.110 RESID 65 (T): HA 4.602 4.602 4.872 -0.270 RESID 65 (T): CA 59.687 59.687 58.240 1.447 RESID 65 (T): CB 72.343 72.343 68.658 3.685 RESID 65 (T): H 8.637 8.637 8.009 0.628 RESID 66 (P): HA 4.557 4.557 4.438 0.119 RESID 66 (P): CA 63.906 63.906 62.887 1.019 RESID 66 (P): CB 32.969 32.969 32.444 0.525 RESID 67 (K): N 122.359 122.359 119.615 2.744 RESID 67 (K): HA 4.391 4.391 4.567 -0.176 RESID 67 (K): CA 56.172 56.172 54.894 1.278 RESID 67 (K): CB 35.078 35.078 36.276 -1.198 RESID 67 (K): H 8.371 8.371 8.056 0.315 RESID 68 (G): N 109.563 109.563 110.030 -0.467 RESID 68 (G): CA 44.922 44.922 44.904 0.018 RESID 68 (G): H 8.583 8.583 8.379 0.204 RESID 69 (V): N 118.378 118.378 119.296 -0.918 RESID 69 (V): HA 4.032 4.032 4.056 -0.024 RESID 69 (V): CA 63.203 63.203 64.946 -1.743 RESID 69 (V): CB 32.266 32.266 32.244 0.022 RESID 69 (V): H 8.235 8.235 8.208 0.027 RESID 70 (T): N 114.484 114.484 115.660 -1.176 RESID 70 (T): HA 4.281 4.281 4.059 0.222 RESID 70 (T): CA 62.500 62.500 65.111 -2.611 RESID 70 (T): CB 69.531 69.531 68.562 0.969 RESID 70 (T): H 8.085 8.085 8.093 -0.008 RESID 71 (E): N 121.656 121.656 118.722 2.934 RESID 71 (E): HA 4.325 4.325 4.265 0.060 RESID 71 (E): CA 56.172 56.172 57.206 -1.034 RESID 71 (E): CB 30.859 30.859 29.607 1.252 RESID 71 (E): H 8.175 8.175 8.364 -0.189 RESID 72 (L): N 122.219 122.219 119.722 2.497 RESID 72 (L): HA 4.534 4.534 4.244 0.290 RESID 72 (L): CA 54.765 54.765 55.809 -1.044 RESID 72 (L): CB 42.812 42.812 42.306 0.506 RESID 72 (L): H 7.770 7.770 7.614 0.156 RESID 73 (T): N 114.407 114.407 110.050 4.357 RESID 73 (T): HA 4.405 4.405 4.617 -0.212 RESID 73 (T): CA 61.093 61.093 59.928 1.165 RESID 73 (T): CB 70.937 70.937 71.671 -0.735 RESID 73 (T): H 8.869 8.869 7.897 0.972 RESID 74 (A): N 123.782 123.782 123.108 0.674 RESID 74 (A): HA 4.026 4.026 4.179 -0.153 RESID 74 (A): CA 55.468 55.468 54.677 0.791 RESID 74 (A): CB 18.203 18.203 18.532 -0.329 RESID 74 (A): H 8.831 8.831 8.769 0.062 RESID 75 (E): N 117.578 117.578 118.516 -0.938 RESID 75 (E): HA 4.043 4.043 3.949 0.094 RESID 75 (E): CA 59.687 59.687 59.561 0.126 RESID 75 (E): CB 29.453 29.453 29.217 0.236 RESID 75 (E): H 8.637 8.637 8.492 0.145 RESID 76 (E): N 120.042 120.042 118.192 1.850 RESID 76 (E): HA 4.010 4.010 4.079 -0.069 RESID 76 (E): CA 58.281 58.281 58.766 -0.485 RESID 76 (E): CB 30.859 30.859 29.260 1.599 RESID 76 (E): H 7.847 7.847 7.786 0.061 RESID 77 (R): N 119.687 119.687 118.732 0.955 RESID 77 (R): HA 3.975 3.975 4.098 -0.123 RESID 77 (R): CA 58.984 58.984 58.814 0.170 RESID 77 (R): CB 30.156 30.156 30.146 0.010 RESID 77 (R): H 8.452 8.452 7.744 0.708 RESID 78 (L): N 120.250 120.250 116.935 3.315 RESID 78 (L): HA 4.210 4.210 4.507 -0.297 RESID 78 (L): CA 56.875 56.875 57.113 -0.238 RESID 78 (L): CB 42.109 42.109 41.864 0.245 RESID 78 (L): H 7.685 7.685 7.517 0.168 RESID 79 (L): N 119.265 119.265 121.725 -2.460 RESID 79 (L): HA 4.208 4.208 4.013 0.195 RESID 79 (L): CA 56.875 56.875 57.868 -0.993 RESID 79 (L): CB 42.109 42.109 41.378 0.731 RESID 79 (L): H 7.679 7.679 8.402 -0.723 RESID 80 (H): N 118.348 118.348 119.326 -0.978 RESID 80 (H): HA 4.422 4.422 4.228 0.194 RESID 80 (H): CA 57.578 57.578 59.628 -2.050 RESID 80 (H): CB 30.156 30.156 29.888 0.268 RESID 80 (H): H 8.127 8.127 7.871 0.256 RESID 81 (A): N 122.359 122.359 120.272 2.087 RESID 81 (A): HA 4.204 4.204 4.144 0.060 RESID 81 (A): CA 54.062 54.062 53.786 0.276 RESID 81 (A): CB 18.906 18.906 18.539 0.367 RESID 81 (A): H 7.908 7.908 7.917 -0.009 RESID 82 (I): N 117.705 117.705 117.891 -0.186 RESID 82 (I): HA 3.972 3.972 3.856 0.116 RESID 82 (I): CA 62.500 62.500 63.898 -1.398 RESID 82 (I): CB 38.594 38.594 38.403 0.191 RESID 82 (I): H 7.780 7.780 7.494 0.286 RESID 83 (F): N 120.528 120.528 118.822 1.706 RESID 83 (F): HA 4.633 4.633 4.316 0.317 RESID 83 (F): CA 58.281 58.281 59.625 -1.344 RESID 83 (F): CB 40.000 40.000 40.084 -0.084 RESID 83 (F): H 8.227 8.227 8.163 0.064 RESID 84 (G): N 110.328 110.328 106.529 3.799 RESID 84 (G): CA 45.625 45.625 45.107 0.518 RESID 84 (G): H 8.157 8.157 7.806 0.351 RESID 85 (E): N 120.975 120.975 114.730 6.245 RESID 85 (E): HA 4.234 4.234 4.387 -0.153 RESID 85 (E): CA 57.226 57.226 54.748 2.478 RESID 85 (E): CB 30.156 30.156 31.383 -1.227 RESID 85 (E): H 8.374 8.374 7.593 0.781 RESID 86 (K): N 121.202 121.202 120.879 0.323 RESID 86 (K): HA 4.291 4.291 4.549 -0.258 RESID 86 (K): CA 56.172 56.172 55.774 0.398 RESID 86 (K): CB 32.969 32.969 32.972 -0.003 RESID 86 (K): H 8.230 8.230 8.532 -0.302 RESID 87 (A): N 124.596 124.596 125.592 -0.996 RESID 87 (A): HA 4.236 4.236 4.523 -0.287 RESID 87 (A): CA 52.656 52.656 51.281 1.375 RESID 87 (A): CB 19.610 19.610 19.848 -0.238 RESID 87 (A): H 8.179 8.179 8.307 -0.128 RESID 88 (R): N 120.688 120.688 123.822 -3.134 RESID 88 (R): HA 4.344 4.344 4.283 0.061 RESID 88 (R): CA 56.172 56.172 56.299 -0.127 RESID 88 (R): CB 30.859 30.859 30.586 0.273 RESID 88 (R): H 8.274 8.274 8.389 -0.115 RESID 89 (E): N 124.469 124.469 123.671 0.798 RESID 89 (E): HA 4.575 4.575 4.589 -0.014 RESID 89 (E): CA 55.468 55.468 55.538 -0.070 RESID 89 (E): CB 30.156 30.156 31.713 -1.557 RESID 89 (E): H 8.632 8.632 8.557 0.075 RESID 90 (V): N 114.440 114.440 118.046 -3.606 RESID 90 (V): HA 5.047 5.047 4.415 0.632 RESID 90 (V): CA 58.984 58.984 59.775 -0.791 RESID 90 (V): CB 36.484 36.484 34.675 1.810 RESID 90 (V): H 8.246 8.246 8.251 -0.005 RESID 91 (R): N 118.602 118.602 120.142 -1.540 RESID 91 (R): HA 4.771 4.771 4.697 0.074 RESID 91 (R): CB 33.672 33.672 33.877 -0.205 RESID 91 (R): H 9.062 9.062 8.780 0.282 RESID 92 (D): N 121.656 121.656 120.708 0.948 RESID 92 (D): HA 4.754 4.754 4.913 -0.159 RESID 92 (D): CB 41.406 41.406 41.391 0.015 RESID 92 (D): H 8.770 8.770 8.429 0.341 RESID 93 (T): N 124.654 124.654 113.554 11.100 RESID 93 (T): HA 4.586 4.586 4.504 0.082 RESID 93 (T): CA 60.390 60.390 61.048 -0.658 RESID 93 (T): CB 66.718 66.718 69.341 -2.623 RESID 93 (T): H 9.253 9.253 8.434 0.819 RESID 94 (S): N 117.437 117.437 118.502 -1.065 RESID 94 (S): HA 4.455 4.455 4.353 0.102 RESID 94 (S): CA 60.390 60.390 58.894 1.496 RESID 94 (S): CB 63.906 63.906 64.097 -0.191 RESID 94 (S): H 8.564 8.564 7.576 0.988 RESID 95 (L): N 125.594 125.594 117.167 8.427 RESID 95 (L): HA 4.684 4.684 4.537 0.147 RESID 95 (L): CB 43.516 43.516 43.012 0.504 RESID 95 (L): H 8.964 8.964 8.141 0.823 RESID 96 (R): N 128.669 128.669 122.767 5.902 RESID 96 (R): HA 5.061 5.061 4.422 0.639 RESID 96 (R): CA 54.062 54.062 55.204 -1.142 RESID 96 (R): CB 34.375 34.375 30.459 3.916 RESID 96 (R): H 8.709 8.709 8.453 0.256 RESID 97 (V): N 121.375 121.375 128.079 -6.704 RESID 97 (V): HA 3.386 3.386 4.424 -1.038 RESID 97 (V): CA 61.093 61.093 59.049 2.044 RESID 97 (V): CB 32.266 32.266 33.031 -0.765 RESID 97 (V): H 8.745 8.745 8.520 0.225 RESID 98 (P): HA 4.543 4.543 4.485 0.058 RESID 98 (P): CA 62.500 62.500 62.275 0.225 RESID 98 (P): CB 32.969 32.969 32.275 0.694 RESID 99 (H): N 118.140 118.140 116.465 1.675 RESID 99 (H): HA 4.272 4.272 4.438 -0.166 RESID 99 (H): CA 58.281 58.281 56.594 1.687 RESID 99 (H): CB 30.156 30.156 29.341 0.815 RESID 99 (H): H 8.368 8.368 8.131 0.237 RESID 100 (G): N 116.101 116.101 114.441 1.660 RESID 100 (G): CA 45.625 45.625 45.410 0.214 RESID 100 (G): H 9.411 9.411 8.923 0.488 RESID 101 (G): N 108.798 108.798 109.833 -1.035 RESID 101 (G): CA 45.625 45.625 45.630 -0.005 RESID 101 (G): H 8.399 8.399 7.911 0.488 RESID 102 (G): N 105.967 105.967 109.599 -3.632 RESID 102 (G): CA 45.625 45.625 45.194 0.431 RESID 102 (G): H 8.310 8.310 8.304 0.006 RESID 103 (G): N 107.574 107.574 106.836 0.738 RESID 103 (G): CA 46.328 46.328 43.612 2.716 RESID 103 (G): H 8.075 8.075 7.544 0.531 RESID 104 (I): N 122.219 122.219 118.434 3.785 RESID 104 (I): HA 5.075 5.075 4.420 0.655 RESID 104 (I): CA 58.281 58.281 60.153 -1.872 RESID 104 (I): CB 40.703 40.703 42.512 -1.809 RESID 104 (I): H 8.269 8.269 7.630 0.639 RESID 105 (I): N 124.237 124.237 125.006 -0.769 RESID 105 (I): HA 4.312 4.312 4.222 0.090 RESID 105 (I): CA 60.390 60.390 61.273 -0.882 RESID 105 (I): CB 34.375 34.375 35.044 -0.669 RESID 105 (I): H 8.965 8.965 8.489 0.476 RESID 106 (H): N 135.053 135.053 128.314 6.739 RESID 106 (H): HA 4.506 4.506 4.677 -0.171 RESID 106 (H): CA 57.578 57.578 57.026 0.551 RESID 106 (H): CB 33.672 33.672 32.016 1.657 RESID 106 (H): H 9.604 9.604 8.378 1.226 RESID 107 (D): N 112.528 112.528 118.486 -5.958 RESID 107 (D): HA 4.707 4.707 4.759 -0.052 RESID 107 (D): CB 42.812 42.812 45.104 -2.292 RESID 107 (D): H 7.930 7.930 7.738 0.192 RESID 108 (V): N 121.656 121.656 120.499 1.157 RESID 108 (V): HA 5.028 5.028 4.466 0.562 RESID 108 (V): CA 61.796 61.796 61.544 0.253 RESID 108 (V): CB 36.484 36.484 35.333 1.151 RESID 108 (V): H 8.325 8.325 8.310 0.015 RESID 109 (K): N 126.798 126.798 127.768 -0.970 RESID 109 (K): HA 4.676 4.676 4.499 0.177 RESID 109 (K): CB 37.187 37.187 34.665 2.522 RESID 109 (K): H 9.417 9.417 8.471 0.946 RESID 110 (V): N 121.892 121.892 123.259 -1.367 RESID 110 (V): HA 4.676 4.676 4.319 0.357 RESID 110 (V): CB 33.672 33.672 34.148 -0.476 RESID 110 (V): H 8.206 8.206 8.160 0.046 RESID 111 (F): N 126.578 126.578 127.573 -0.995 RESID 111 (F): HA 4.995 4.995 4.795 0.200 RESID 111 (F): CA 56.172 56.172 56.191 -0.019 RESID 111 (F): CB 42.109 42.109 41.131 0.978 RESID 111 (F): H 9.459 9.459 9.032 0.427 RESID 112 (N): N 121.797 121.797 121.305 0.492 RESID 112 (N): HA 5.425 5.425 5.105 0.320 RESID 112 (N): CA 52.656 52.656 51.559 1.097 RESID 112 (N): CB 42.109 42.109 41.761 0.348 RESID 112 (N): H 10.663 10.663 8.880 1.783 RESID 113 (R): N 130.516 130.516 124.325 6.191 RESID 113 (R): HA 4.435 4.435 4.407 0.028 RESID 113 (R): CA 59.687 59.687 58.903 0.784 RESID 113 (R): CB 30.859 30.859 29.965 0.894 RESID 113 (R): H 9.138 9.138 9.030 0.108 RESID 114 (E): N 119.008 119.008 118.392 0.616 RESID 114 (E): HA 4.142 4.142 4.153 -0.011 RESID 114 (E): CA 58.281 58.281 58.407 -0.126 RESID 114 (E): CB 29.453 29.453 28.732 0.721 RESID 114 (E): H 8.924 8.924 8.661 0.263 RESID 115 (D): N 116.593 116.593 117.059 -0.466 RESID 115 (D): HA 4.869 4.869 4.523 0.346 RESID 115 (D): CA 54.062 54.062 54.694 -0.632 RESID 115 (D): CB 42.109 42.109 40.926 1.183 RESID 115 (D): H 7.356 7.356 7.897 -0.541 RESID 116 (G): N 106.689 106.689 107.253 -0.564 RESID 116 (G): CA 44.922 44.922 44.661 0.261 RESID 116 (G): H 7.918 7.918 7.513 0.405 RESID 117 (D): N 119.329 119.329 121.720 -2.391 RESID 117 (D): HA 4.632 4.632 4.794 -0.162 RESID 117 (D): CA 55.468 55.468 53.216 2.252 RESID 117 (D): CB 41.406 41.406 41.574 -0.168 RESID 117 (D): H 7.220 7.220 7.863 -0.643 RESID 118 (E): N 123.484 123.484 125.171 -1.687 RESID 118 (E): HA 4.240 4.240 4.231 0.009 RESID 118 (E): CA 56.875 56.875 57.123 -0.248 RESID 118 (E): CB 29.453 29.453 30.369 -0.916 RESID 118 (E): H 8.626 8.626 8.681 -0.055 RESID 119 (L): N 129.139 129.139 125.374 3.765 RESID 119 (L): HA 4.759 4.759 4.804 -0.045 RESID 119 (L): CB 44.219 44.219 43.457 0.762 RESID 119 (L): H 8.106 8.106 8.260 -0.154 RESID 120 (P): CB 31.914 31.914 31.014 0.900 RESID 121 (P): HA 4.269 4.269 4.372 -0.103 RESID 121 (P): CA 63.906 63.906 63.599 0.307 RESID 121 (P): CB 31.563 31.563 31.560 0.003 RESID 122 (G): N 112.656 112.656 111.632 1.024 RESID 122 (G): CA 45.625 45.625 45.155 0.470 RESID 122 (G): H 8.827 8.827 8.692 0.135 RESID 123 (V): N 119.406 119.406 119.223 0.183 RESID 123 (V): HA 4.017 4.017 4.482 -0.465 RESID 123 (V): CA 62.851 62.851 61.736 1.115 RESID 123 (V): CB 32.266 32.266 33.480 -1.214 RESID 123 (V): H 7.845 7.845 7.402 0.443 RESID 124 (N): N 124.609 124.609 121.209 3.400 RESID 124 (N): HA 4.877 4.877 4.865 0.012 RESID 124 (N): CA 54.765 54.765 53.172 1.593 RESID 124 (N): CB 40.000 40.000 40.571 -0.571 RESID 124 (N): H 9.206 9.206 8.839 0.367 RESID 125 (Q): N 117.959 117.959 115.410 2.549 RESID 125 (Q): HA 5.234 5.234 4.608 0.626 RESID 125 (Q): CA 56.172 56.172 55.126 1.046 RESID 125 (Q): CB 33.672 33.672 33.342 0.330 RESID 125 (Q): H 7.756 7.756 7.640 0.116 RESID 126 (L): N 125.559 125.559 122.343 3.216 RESID 126 (L): HA 5.261 5.261 5.026 0.235 RESID 126 (L): CA 54.765 54.765 54.780 -0.015 RESID 126 (L): CB 47.734 47.734 46.070 1.664 RESID 126 (L): H 8.866 8.866 8.272 0.594 RESID 127 (V): N 126.578 126.578 126.620 -0.042 RESID 127 (V): HA 5.127 5.127 4.810 0.317 RESID 127 (V): CA 60.390 60.390 60.547 -0.157 RESID 127 (V): CB 35.078 35.078 35.790 -0.712 RESID 127 (V): H 9.367 9.367 9.119 0.248 RESID 128 (R): N 126.578 126.578 127.249 -0.671 RESID 128 (R): HA 5.259 5.259 5.263 -0.004 RESID 128 (R): CA 54.765 54.765 53.949 0.816 RESID 128 (R): CB 33.672 33.672 34.306 -0.634 RESID 128 (R): H 9.502 9.502 8.977 0.525 RESID 129 (V): N 123.977 123.977 118.727 5.250 RESID 129 (V): HA 4.489 4.489 4.431 0.058 RESID 129 (V): CA 61.093 61.093 61.412 -0.319 RESID 129 (V): CB 35.078 35.078 34.575 0.502 RESID 129 (V): H 9.051 9.051 8.153 0.898 RESID 130 (Y): N 124.673 124.673 122.958 1.715 RESID 130 (Y): HA 5.419 5.419 5.075 0.344 RESID 130 (Y): CA 56.172 56.172 56.665 -0.493 RESID 130 (Y): CB 39.297 39.297 40.332 -1.035 RESID 130 (Y): H 8.650 8.650 8.605 0.045 RESID 131 (I): N 125.227 125.227 124.057 1.170 RESID 131 (I): HA 4.869 4.869 4.669 0.200 RESID 131 (I): CB 40.000 40.000 41.741 -1.741 RESID 131 (I): H 9.509 9.509 8.929 0.580 RESID 132 (V): N 126.859 126.859 124.238 2.621 RESID 132 (V): HA 4.729 4.729 5.083 -0.354 RESID 132 (V): CA 61.093 61.093 59.132 1.961 RESID 132 (V): CB 33.672 33.672 32.357 1.315 RESID 132 (V): H 9.606 9.606 8.025 1.581 RESID 133 (Q): N 128.406 128.406 127.169 1.237 RESID 133 (Q): HA 4.751 4.751 4.503 0.248 RESID 133 (Q): CA 54.765 54.765 55.868 -1.103 RESID 133 (Q): CB 31.563 31.563 29.244 2.319 RESID 133 (Q): H 9.153 9.153 8.209 0.944 RESID 134 (K): N 122.929 122.929 125.755 -2.826 RESID 134 (K): HA 4.725 4.725 4.127 0.598 RESID 134 (K): CA 56.172 56.172 56.652 -0.480 RESID 134 (K): CB 33.320 33.320 32.992 0.328 RESID 134 (K): H 8.561 8.561 7.983 0.578 RESID 135 (R): N 123.484 123.484 122.560 0.924 RESID 135 (R): HA 4.503 4.503 4.436 0.067 RESID 135 (R): CA 55.468 55.468 55.272 0.196 RESID 135 (R): CB 32.266 32.266 31.642 0.623 RESID 135 (R): H 8.596 8.596 8.306 0.290 RESID 136 (K): N 123.906 123.906 125.975 -2.069 RESID 136 (K): HA 4.467 4.467 4.148 0.319 RESID 136 (K): CA 56.172 56.172 57.002 -0.830 RESID 136 (K): CB 32.969 32.969 33.035 -0.065 RESID 136 (K): H 8.608 8.608 8.288 0.320 RESID 137 (I): N 123.571 123.571 116.717 6.854 RESID 137 (I): HA 4.184 4.184 4.493 -0.309 RESID 137 (I): CA 61.093 61.093 58.229 2.864 RESID 137 (I): CB 38.594 38.594 39.625 -1.031 RESID 137 (I): H 8.353 8.353 8.049 0.304 RESID 138 (S): N 119.547 119.547 116.441 3.106 RESID 138 (S): HA 4.503 4.503 4.233 0.270 RESID 138 (S): CA 58.281 58.281 59.618 -1.337 RESID 138 (S): CB 63.906 63.906 63.320 0.586 RESID 138 (S): H 8.410 8.410 8.358 0.052 RESID 139 (E): N 123.281 123.281 127.987 -4.706 RESID 139 (E): HA 4.307 4.307 4.268 0.039 RESID 139 (E): CA 56.875 56.875 57.167 -0.292 RESID 139 (E): CB 30.156 30.156 29.865 0.291 RESID 139 (E): H 8.489 8.489 8.538 -0.049 RESID 140 (G): N 109.792 109.792 106.147 3.645 RESID 140 (G): CA 45.625 45.625 45.189 0.436 RESID 140 (G): H 8.418 8.418 8.419 -0.001 N HA C CA CB H RESID 5 (Y): -0.030 -0.205 ----- 2.459 1.031 0.410 RESID 6 (T): 0.674 -0.015 ----- 2.112 -0.305 0.154 RESID 7 (S): 3.244 0.120 ----- -0.418 1.365 0.390 RESID 8 (I): 1.993 0.660 ----- -0.306 2.217 0.111 RESID 9 (H): 3.723 0.058 ----- ----- -1.220 0.084 RESID 10 (I): 3.575 0.083 ----- ----- 0.428 -0.486 RESID 11 (E): 1.371 0.115 ----- -0.578 0.817 -0.064 RESID 12 (E): 3.336 0.038 ----- -1.180 1.238 -0.051 RESID 13 (Y): -0.758 0.022 ----- ----- 1.499 0.734 RESID 14 (E): -3.358 1.046 ----- -0.645 1.843 0.069 RESID 15 (S): -1.507 -0.115 ----- -0.707 0.611 0.671 RESID 16 (E): 1.045 0.237 ----- 0.210 -0.337 0.346 RESID 17 (A): -2.911 0.570 ----- -1.153 0.403 0.671 RESID 18 (R): 0.495 0.209 ----- -0.413 2.907 1.654 RESID 19 (D): -3.853 0.168 ----- 0.660 0.301 0.084 RESID 20 (T): -1.264 0.651 ----- -0.433 2.743 -0.397 RESID 21 (K): ----- -0.243 ----- 1.111 0.801 ----- RESID 22 (L): -2.419 0.113 ----- -0.547 0.147 0.494 RESID 23 (G): -0.591 ----- ----- -0.712 ----- -0.032 RESID 24 (P): ----- 0.302 ----- 1.517 -1.753 ----- RESID 25 (E): 0.464 0.187 ----- -0.459 0.959 -0.401 RESID 26 (E): 1.224 0.194 ----- -0.744 2.452 0.521 RESID 27 (I): 5.343 0.830 ----- -1.385 -1.172 -0.027 RESID 28 (T): 3.779 -0.165 ----- -0.605 -2.494 -0.128 RESID 29 (R): -0.891 -0.432 ----- -0.219 0.898 -0.494 RESID 30 (D): 1.348 -0.154 ----- -0.565 -3.575 0.325 RESID 31 (I): 1.082 -0.404 ----- -0.371 2.569 -0.493 RESID 32 (P): ----- -0.258 ----- 0.590 -0.221 ----- RESID 33 (N): 0.039 -0.083 ----- 1.141 0.704 0.245 RESID 34 (V): -3.407 0.089 ----- 0.097 0.488 -0.030 RESID 35 (G): 0.665 ----- ----- -0.419 ----- 0.197 RESID 36 (E): -2.195 -0.220 ----- 0.606 -0.349 -0.343 RESID 37 (D): -0.153 -0.119 ----- 0.529 0.494 0.190 RESID 38 (A): -0.138 0.151 ----- -0.604 -0.042 -0.663 RESID 39 (L): 5.875 -0.448 ----- 0.768 1.370 0.381 RESID 40 (R): -0.912 -0.107 ----- 1.526 -0.003 -0.430 RESID 41 (N): -0.042 0.287 ----- 0.475 -1.087 0.877 RESID 42 (L): -3.666 0.296 ----- -1.904 0.574 -0.151 RESID 43 (D): -4.260 -0.261 ----- -0.184 -2.048 0.751 RESID 44 (D): -4.414 -0.155 ----- 0.070 -0.647 -0.512 RESID 45 (R): 1.693 0.185 ----- -1.654 0.371 0.107 RESID 46 (G): -4.719 ----- ----- 0.269 ----- -0.247 RESID 47 (V): 1.341 0.040 ----- 2.689 -0.558 0.673 RESID 48 (I): -0.622 0.180 ----- -1.638 1.300 0.192 RESID 49 (R): -2.161 0.133 ----- 0.946 0.034 -0.794 RESID 50 (I): 1.016 -0.419 ----- 3.100 ----- 0.064 RESID 51 (G): 2.502 ----- ----- -0.227 ----- -0.174 RESID 52 (A): -0.807 -0.342 ----- 1.934 -1.467 -0.037 RESID 53 (E): -1.975 0.671 ----- ----- 0.218 -0.174 RESID 54 (V): -6.906 0.829 ----- -2.471 3.066 0.870 RESID 55 (K): 0.374 0.079 ----- -1.488 0.908 1.394 RESID 56 (D): -2.724 -0.709 ----- 1.240 -0.656 -0.336 RESID 57 (G): 1.531 ----- ----- 0.240 ----- -0.057 RESID 58 (D): -0.899 -0.370 ----- 2.031 0.692 0.479 RESID 59 (L): -3.193 -0.183 ----- 1.337 1.465 0.425 RESID 60 (L): 4.546 0.536 ----- ----- 5.383 0.835 RESID 61 (V): 4.775 0.147 ----- 1.821 1.093 0.033 RESID 62 (G): 5.193 ----- ----- 1.092 ----- 1.363 RESID 63 (K): 1.264 0.716 ----- 0.586 1.167 0.715 RESID 64 (V): -7.046 0.588 ----- -2.692 0.830 0.510 RESID 65 (T): 2.110 -0.270 ----- 1.447 3.685 0.628 RESID 66 (P): ----- 0.119 ----- 1.019 0.525 ----- RESID 67 (K): 2.744 -0.176 ----- 1.278 -1.198 0.315 RESID 68 (G): -0.467 ----- ----- 0.018 ----- 0.204 RESID 69 (V): -0.918 -0.024 ----- -1.743 0.022 0.027 RESID 70 (T): -1.176 0.222 ----- -2.611 0.969 -0.008 RESID 71 (E): 2.934 0.060 ----- -1.034 1.252 -0.189 RESID 72 (L): 2.497 0.290 ----- -1.044 0.506 0.156 RESID 73 (T): 4.357 -0.212 ----- 1.165 -0.735 0.972 RESID 74 (A): 0.674 -0.153 ----- 0.791 -0.329 0.062 RESID 75 (E): -0.938 0.094 ----- 0.126 0.236 0.145 RESID 76 (E): 1.850 -0.069 ----- -0.485 1.599 0.061 RESID 77 (R): 0.955 -0.123 ----- 0.170 0.010 0.708 RESID 78 (L): 3.315 -0.297 ----- -0.238 0.245 0.168 RESID 79 (L): -2.460 0.195 ----- -0.993 0.731 -0.723 RESID 80 (H): -0.978 0.194 ----- -2.050 0.268 0.256 RESID 81 (A): 2.087 0.060 ----- 0.276 0.367 -0.009 RESID 82 (I): -0.186 0.116 ----- -1.398 0.191 0.286 RESID 83 (F): 1.706 0.317 ----- -1.344 -0.084 0.064 RESID 84 (G): 3.799 ----- ----- 0.518 ----- 0.351 RESID 85 (E): 6.245 -0.153 ----- 2.478 -1.227 0.781 RESID 86 (K): 0.323 -0.258 ----- 0.398 -0.003 -0.302 RESID 87 (A): -0.996 -0.287 ----- 1.375 -0.238 -0.128 RESID 88 (R): -3.134 0.061 ----- -0.127 0.273 -0.115 RESID 89 (E): 0.798 -0.014 ----- -0.070 -1.557 0.075 RESID 90 (V): -3.606 0.632 ----- -0.791 1.810 -0.005 RESID 91 (R): -1.540 0.074 ----- ----- -0.205 0.282 RESID 92 (D): 0.948 -0.159 ----- ----- 0.015 0.341 RESID 93 (T): 11.100 0.082 ----- -0.658 -2.623 0.819 RESID 94 (S): -1.065 0.102 ----- 1.496 -0.191 0.988 RESID 95 (L): 8.427 0.147 ----- ----- 0.504 0.823 RESID 96 (R): 5.902 0.639 ----- -1.142 3.916 0.256 RESID 97 (V): -6.704 -1.038 ----- 2.044 -0.765 0.225 RESID 98 (P): ----- 0.058 ----- 0.225 0.694 ----- RESID 99 (H): 1.675 -0.166 ----- 1.687 0.815 0.237 RESID 100 (G): 1.660 ----- ----- 0.214 ----- 0.488 RESID 101 (G): -1.035 ----- ----- -0.005 ----- 0.488 RESID 102 (G): -3.632 ----- ----- 0.431 ----- 0.006 RESID 103 (G): 0.738 ----- ----- 2.716 ----- 0.531 RESID 104 (I): 3.785 0.655 ----- -1.872 -1.809 0.639 RESID 105 (I): -0.769 0.090 ----- -0.882 -0.669 0.476 RESID 106 (H): 6.739 -0.171 ----- 0.551 1.657 1.226 RESID 107 (D): -5.958 -0.052 ----- ----- -2.292 0.192 RESID 108 (V): 1.157 0.562 ----- 0.253 1.151 0.015 RESID 109 (K): -0.970 0.177 ----- ----- 2.522 0.946 RESID 110 (V): -1.367 0.357 ----- ----- -0.476 0.046 RESID 111 (F): -0.995 0.200 ----- -0.019 0.978 0.427 RESID 112 (N): 0.492 0.320 ----- 1.097 0.348 1.783 RESID 113 (R): 6.191 0.028 ----- 0.784 0.894 0.108 RESID 114 (E): 0.616 -0.011 ----- -0.126 0.721 0.263 RESID 115 (D): -0.466 0.346 ----- -0.632 1.183 -0.541 RESID 116 (G): -0.564 ----- ----- 0.261 ----- 0.405 RESID 117 (D): -2.391 -0.162 ----- 2.252 -0.168 -0.643 RESID 118 (E): -1.687 0.009 ----- -0.248 -0.916 -0.055 RESID 119 (L): 3.765 -0.045 ----- ----- 0.762 -0.154 RESID 120 (P): ----- ----- ----- ----- 0.900 ----- RESID 121 (P): ----- -0.103 ----- 0.307 0.003 ----- RESID 122 (G): 1.024 ----- ----- 0.470 ----- 0.135 RESID 123 (V): 0.183 -0.465 ----- 1.115 -1.214 0.443 RESID 124 (N): 3.400 0.012 ----- 1.593 -0.571 0.367 RESID 125 (Q): 2.549 0.626 ----- 1.046 0.330 0.116 RESID 126 (L): 3.216 0.235 ----- -0.015 1.664 0.594 RESID 127 (V): -0.042 0.317 ----- -0.157 -0.712 0.248 RESID 128 (R): -0.671 -0.004 ----- 0.816 -0.634 0.525 RESID 129 (V): 5.250 0.058 ----- -0.319 0.502 0.898 RESID 130 (Y): 1.715 0.344 ----- -0.493 -1.035 0.045 RESID 131 (I): 1.170 0.200 ----- ----- -1.741 0.580 RESID 132 (V): 2.621 -0.354 ----- 1.961 1.315 1.581 RESID 133 (Q): 1.237 0.248 ----- -1.103 2.319 0.944 RESID 134 (K): -2.826 0.598 ----- -0.480 0.328 0.578 RESID 135 (R): 0.924 0.067 ----- 0.196 0.623 0.290 RESID 136 (K): -2.069 0.319 ----- -0.830 -0.065 0.320 RESID 137 (I): 6.854 -0.309 ----- 2.864 -1.031 0.304 RESID 138 (S): 3.106 0.270 ----- -1.337 0.586 0.052 RESID 139 (E): -4.706 0.039 ----- -0.292 0.291 -0.049 RESID 140 (G): 3.645 ----- ----- 0.436 ----- -0.001 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 130 Average Difference: -0.514 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 150 Average Difference: -0.073 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 123 Average Difference: -0.156 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 121 Average Difference: -0.344 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 130 Average Difference: -0.250 +/- 0.478 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 119.342 -0.217 RESID 4 (V): HA 4.070 4.070 4.259 -0.189 RESID 4 (V): CA 62.500 62.500 61.238 1.262 RESID 4 (V): CB 32.969 32.969 34.947 -1.978 RESID 4 (V): H 7.998 7.998 7.876 0.122 RESID 5 (Y): N 122.640 122.640 124.257 -1.617 RESID 5 (Y): HA 4.674 4.674 4.694 -0.020 RESID 5 (Y): CA 58.281 58.281 56.464 1.817 RESID 5 (Y): CB 38.594 38.594 37.232 1.362 RESID 5 (Y): H 8.305 8.305 8.535 -0.230 RESID 6 (T): N 114.861 114.861 118.866 -4.005 RESID 6 (T): HA 4.548 4.548 4.174 0.374 RESID 6 (T): CA 61.796 61.796 62.051 -0.255 RESID 6 (T): CB 70.234 70.234 69.412 0.822 RESID 6 (T): H 8.003 8.003 8.265 -0.262 RESID 7 (S): N 118.140 118.140 119.843 -1.703 RESID 7 (S): HA 4.600 4.600 4.559 0.041 RESID 7 (S): CA 57.578 57.578 57.944 -0.366 RESID 7 (S): CB 64.609 64.609 63.794 0.815 RESID 7 (S): H 8.487 8.487 8.178 0.308 RESID 8 (I): N 121.375 121.375 121.400 -0.025 RESID 8 (I): HA 4.627 4.627 4.449 0.178 RESID 8 (I): CA 60.390 60.390 60.821 -0.431 RESID 8 (I): CB 40.000 40.000 38.697 1.303 RESID 8 (I): H 8.139 8.139 8.236 -0.097 RESID 9 (H): N 125.734 125.734 126.662 -0.928 RESID 9 (H): HA 4.768 4.768 4.792 -0.024 RESID 9 (H): CB 32.617 32.617 32.673 -0.056 RESID 9 (H): H 8.743 8.743 8.229 0.514 RESID 10 (I): N 125.875 125.875 121.781 4.094 RESID 10 (I): HA 4.806 4.806 4.692 0.114 RESID 10 (I): CB 39.297 39.297 38.808 0.489 RESID 10 (I): H 8.035 8.035 8.442 -0.407 RESID 11 (E): N 129.438 129.438 128.492 0.946 RESID 11 (E): HA 4.472 4.472 4.290 0.182 RESID 11 (E): CA 54.062 54.062 54.998 -0.936 RESID 11 (E): CB 32.617 32.617 31.078 1.538 RESID 11 (E): H 8.934 8.934 8.802 0.132 RESID 12 (E): N 123.983 123.983 118.027 5.956 RESID 12 (E): HA 4.752 4.752 4.277 0.475 RESID 12 (E): CA 54.062 54.062 55.108 -1.046 RESID 12 (E): CB 32.617 32.617 30.559 2.058 RESID 12 (E): H 8.192 8.192 7.912 0.280 RESID 13 (Y): N 122.826 122.826 123.959 -1.133 RESID 13 (Y): HA 4.741 4.741 4.772 -0.031 RESID 13 (Y): CB 42.812 42.812 41.249 1.563 RESID 13 (Y): H 8.926 8.926 7.932 0.994 RESID 14 (E): N 119.329 119.329 123.179 -3.850 RESID 14 (E): HA 5.647 5.647 5.053 0.594 RESID 14 (E): CA 54.765 54.765 54.429 0.335 RESID 14 (E): CB 34.375 34.375 33.083 1.292 RESID 14 (E): H 8.716 8.716 8.651 0.065 RESID 15 (S): N 116.172 116.172 116.137 0.035 RESID 15 (S): HA 4.616 4.616 4.765 -0.149 RESID 15 (S): CA 57.578 57.578 57.964 -0.386 RESID 15 (S): CB 66.015 66.015 65.004 1.010 RESID 15 (S): H 8.922 8.922 8.387 0.535 RESID 16 (E): N 125.172 125.172 121.916 3.256 RESID 16 (E): HA 5.082 5.082 4.888 0.194 RESID 16 (E): CA 54.062 54.062 54.405 -0.343 RESID 16 (E): CB 32.969 32.969 32.882 0.087 RESID 16 (E): H 8.587 8.587 8.410 0.177 RESID 17 (A): N 124.890 124.890 127.101 -2.211 RESID 17 (A): HA 4.969 4.969 4.449 0.520 RESID 17 (A): CA 50.547 50.547 51.474 -0.927 RESID 17 (A): CB 19.610 19.610 19.279 0.331 RESID 17 (A): H 9.000 9.000 8.274 0.726 RESID 18 (R): N 125.376 125.376 125.188 0.188 RESID 18 (R): HA 5.175 5.175 4.903 0.272 RESID 18 (R): CA 54.765 54.765 55.375 -0.610 RESID 18 (R): CB 34.375 34.375 31.080 3.295 RESID 18 (R): H 9.624 9.624 7.932 1.692 RESID 19 (D): N 119.828 119.828 125.134 -5.306 RESID 19 (D): HA 4.685 4.685 4.606 0.079 RESID 19 (D): CA 55.117 55.117 55.167 -0.050 RESID 19 (D): CB 41.406 41.406 41.442 -0.036 RESID 19 (D): H 8.420 8.420 8.111 0.309 RESID 20 (T): N 112.948 112.948 115.045 -2.097 RESID 20 (T): HA 4.979 4.979 4.426 0.553 RESID 20 (T): CA 60.390 60.390 61.291 -0.901 RESID 20 (T): CB 73.046 73.046 70.084 2.962 RESID 20 (T): H 7.602 7.602 8.251 -0.649 RESID 21 (K): HA 4.146 4.146 4.337 -0.191 RESID 21 (K): CA 58.984 58.984 58.045 0.938 RESID 21 (K): CB 32.266 32.266 31.558 0.708 RESID 22 (L): N 117.346 117.346 120.639 -3.293 RESID 22 (L): HA 4.532 4.532 4.467 0.065 RESID 22 (L): CA 54.062 54.062 54.524 -0.462 RESID 22 (L): CB 42.812 42.812 41.708 1.105 RESID 22 (L): H 7.848 7.848 7.384 0.464 RESID 23 (G): N 108.437 108.437 109.498 -1.061 RESID 23 (G): CA 43.516 43.516 44.420 -0.904 RESID 23 (G): H 7.407 7.407 7.400 0.007 RESID 24 (P): HA 4.894 4.894 4.584 0.310 RESID 24 (P): CA 63.906 63.906 62.381 1.525 RESID 24 (P): CB 31.563 31.563 33.298 -1.735 RESID 25 (E): N 118.281 118.281 117.788 0.493 RESID 25 (E): HA 4.621 4.621 4.444 0.177 RESID 25 (E): CA 56.523 56.523 57.006 -0.483 RESID 25 (E): CB 32.266 32.266 31.359 0.907 RESID 25 (E): H 8.341 8.341 8.722 -0.381 RESID 26 (E): N 119.406 119.406 117.797 1.609 RESID 26 (E): HA 4.710 4.710 4.524 0.186 RESID 26 (E): CA 54.765 54.765 55.421 -0.656 RESID 26 (E): CB 33.672 33.672 31.279 2.393 RESID 26 (E): H 8.336 8.336 7.796 0.540 RESID 27 (I): N 127.472 127.472 121.903 5.569 RESID 27 (I): HA 5.009 5.009 4.195 0.814 RESID 27 (I): CA 60.390 60.390 62.091 -1.701 RESID 27 (I): CB 37.187 37.187 38.703 -1.516 RESID 27 (I): H 8.405 8.405 8.556 -0.151 RESID 28 (T): N 124.387 124.387 120.689 3.698 RESID 28 (T): HA 4.492 4.492 4.636 -0.143 RESID 28 (T): CA 59.687 59.687 60.104 -0.417 RESID 28 (T): CB 68.125 68.125 70.295 -2.170 RESID 28 (T): H 8.191 8.191 8.393 -0.202 RESID 29 (R): N 120.568 120.568 121.360 -0.792 RESID 29 (R): HA 4.202 4.202 4.669 -0.467 RESID 29 (R): CA 55.468 55.468 55.212 0.256 RESID 29 (R): CB 32.266 32.266 31.822 0.444 RESID 29 (R): H 7.995 7.995 8.404 -0.409 RESID 30 (D): N 123.906 123.906 123.555 0.351 RESID 30 (D): HA 4.619 4.619 4.720 -0.101 RESID 30 (D): CA 53.359 53.359 53.781 -0.422 RESID 30 (D): CB 38.594 38.594 42.419 -3.825 RESID 30 (D): H 8.784 8.784 8.718 0.066 RESID 31 (I): N 123.422 123.422 123.553 -0.131 RESID 31 (I): HA 4.063 4.063 4.450 -0.387 RESID 31 (I): CA 57.578 57.578 56.732 0.846 RESID 31 (I): CB 40.703 40.703 37.246 3.457 RESID 31 (I): H 7.404 7.404 8.079 -0.675 RESID 32 (P): HA 4.273 4.273 4.519 -0.246 RESID 32 (P): CA 63.554 63.554 63.029 0.525 RESID 32 (P): CB 32.266 32.266 32.457 -0.191 RESID 33 (N): N 114.027 114.027 115.568 -1.541 RESID 33 (N): HA 4.269 4.269 4.348 -0.079 RESID 33 (N): CA 55.117 55.117 53.873 1.244 RESID 33 (N): CB 37.891 37.891 37.176 0.715 RESID 33 (N): H 8.880 8.880 8.640 0.240 RESID 34 (V): N 117.111 117.111 120.456 -3.345 RESID 34 (V): HA 4.249 4.249 4.231 0.018 RESID 34 (V): CA 62.148 62.148 61.457 0.691 RESID 34 (V): CB 33.672 33.672 33.658 0.014 RESID 34 (V): H 7.328 7.328 7.522 -0.194 RESID 35 (G): N 113.600 113.600 111.437 2.163 RESID 35 (G): CA 44.219 44.219 44.535 -0.316 RESID 35 (G): H 8.653 8.653 8.258 0.395 RESID 36 (E): N 118.562 118.562 122.265 -3.703 RESID 36 (E): HA 3.888 3.888 3.966 -0.078 RESID 36 (E): CA 59.687 59.687 59.502 0.185 RESID 36 (E): CB 29.453 29.453 29.692 -0.239 RESID 36 (E): H 8.457 8.457 8.873 -0.416 RESID 37 (D): N 118.140 118.140 118.920 -0.780 RESID 37 (D): HA 4.335 4.335 4.477 -0.142 RESID 37 (D): CA 56.875 56.875 56.662 0.213 RESID 37 (D): CB 40.000 40.000 40.158 -0.158 RESID 37 (D): H 8.728 8.728 8.642 0.086 RESID 38 (A): N 120.752 120.752 121.122 -0.370 RESID 38 (A): HA 4.288 4.288 4.181 0.107 RESID 38 (A): CA 53.359 53.359 54.273 -0.914 RESID 38 (A): CB 18.555 18.555 18.975 -0.420 RESID 38 (A): H 7.642 7.642 7.801 -0.159 RESID 39 (L): N 117.015 117.015 111.792 5.223 RESID 39 (L): HA 4.295 4.295 4.781 -0.486 RESID 39 (L): CA 54.765 54.765 53.955 0.810 RESID 39 (L): CB 43.164 43.164 41.831 1.333 RESID 39 (L): H 7.446 7.446 7.182 0.264 RESID 40 (R): N 118.017 118.017 119.117 -1.100 RESID 40 (R): HA 4.064 4.064 4.125 -0.061 RESID 40 (R): CA 59.687 59.687 58.214 1.473 RESID 40 (R): CB 30.508 30.508 30.285 0.223 RESID 40 (R): H 7.079 7.079 7.630 -0.551 RESID 41 (N): N 115.439 115.439 115.892 -0.453 RESID 41 (N): HA 4.996 4.996 4.767 0.229 RESID 41 (N): CA 53.359 53.359 52.765 0.594 RESID 41 (N): CB 39.297 39.297 39.574 -0.277 RESID 41 (N): H 9.057 9.057 8.321 0.736 RESID 42 (L): N 118.703 118.703 121.449 -2.746 RESID 42 (L): HA 4.403 4.403 4.181 0.222 RESID 42 (L): CA 54.062 54.062 56.363 -2.301 RESID 42 (L): CB 42.812 42.812 42.538 0.274 RESID 42 (L): H 7.719 7.719 7.922 -0.203 RESID 43 (D): N 122.791 122.791 124.385 -1.594 RESID 43 (D): HA 4.481 4.481 4.754 -0.273 RESID 43 (D): CA 52.656 52.656 53.403 -0.747 RESID 43 (D): CB 39.648 39.648 43.514 -3.866 RESID 43 (D): H 8.933 8.933 8.010 0.923 RESID 44 (D): N 114.917 114.917 120.064 -5.147 RESID 44 (D): HA 4.278 4.278 4.532 -0.254 RESID 44 (D): CA 56.875 56.875 56.186 0.689 RESID 44 (D): CB 40.000 40.000 40.458 -0.458 RESID 44 (D): H 8.281 8.281 8.817 -0.536 RESID 45 (R): N 118.140 118.140 116.263 1.877 RESID 45 (R): HA 4.366 4.366 4.331 0.035 RESID 45 (R): CA 55.117 55.117 56.138 -1.021 RESID 45 (R): CB 30.859 30.859 30.281 0.578 RESID 45 (R): H 8.500 8.500 8.165 0.335 RESID 46 (G): N 101.828 101.828 107.293 -5.465 RESID 46 (G): CA 45.273 45.273 44.961 0.312 RESID 46 (G): H 7.680 7.680 8.003 -0.323 RESID 47 (V): N 119.955 119.955 117.648 2.307 RESID 47 (V): HA 4.406 4.406 4.378 0.028 RESID 47 (V): CA 61.796 61.796 58.394 3.402 RESID 47 (V): CB 33.672 33.672 34.382 -0.710 RESID 47 (V): H 8.007 8.007 7.367 0.640 RESID 48 (I): N 128.406 128.406 127.383 1.023 RESID 48 (I): HA 4.202 4.202 3.982 0.220 RESID 48 (I): CA 59.687 59.687 60.977 -1.290 RESID 48 (I): CB 38.945 38.945 36.332 2.613 RESID 48 (I): H 8.145 8.145 8.320 -0.175 RESID 49 (R): N 123.765 123.765 127.484 -3.719 RESID 49 (R): HA 4.328 4.328 4.184 0.144 RESID 49 (R): CA 56.875 56.875 55.650 1.225 RESID 49 (R): CB 31.563 31.563 30.888 0.675 RESID 49 (R): H 7.447 7.447 8.111 -0.664 RESID 50 (I): N 121.094 121.094 121.493 -0.399 RESID 50 (I): HA 3.414 3.414 3.690 -0.276 RESID 50 (I): CA 64.609 64.609 61.668 2.941 RESID 50 (I): H 8.284 8.284 8.112 0.172 RESID 51 (G): N 115.791 115.791 113.242 2.549 RESID 51 (G): CA 44.922 44.922 45.174 -0.252 RESID 51 (G): H 8.679 8.679 8.886 -0.207 RESID 52 (A): N 122.065 122.065 122.745 -0.680 RESID 52 (A): HA 4.246 4.246 4.561 -0.315 RESID 52 (A): CA 52.656 52.656 50.610 2.046 RESID 52 (A): CB 18.906 18.906 20.335 -1.429 RESID 52 (A): H 7.496 7.496 7.582 -0.087 RESID 53 (E): N 121.468 121.468 124.355 -2.887 RESID 53 (E): HA 4.892 4.892 4.226 0.666 RESID 53 (E): CB 30.508 30.508 30.496 0.012 RESID 53 (E): H 8.427 8.427 8.652 -0.225 RESID 54 (V): N 117.437 117.437 125.696 -8.259 RESID 54 (V): HA 4.979 4.979 4.139 0.840 RESID 54 (V): CA 58.632 58.632 61.338 -2.706 RESID 54 (V): CB 35.781 35.781 32.834 2.947 RESID 54 (V): H 9.002 9.002 8.119 0.883 RESID 55 (K): N 123.906 123.906 124.046 -0.140 RESID 55 (K): HA 4.698 4.698 4.576 0.122 RESID 55 (K): CA 53.359 53.359 54.760 -1.401 RESID 55 (K): CB 35.781 35.781 34.934 0.847 RESID 55 (K): H 9.244 9.244 7.923 1.321 RESID 56 (D): N 118.562 118.562 120.772 -2.210 RESID 56 (D): HA 3.764 3.764 4.413 -0.649 RESID 56 (D): CA 56.172 56.172 55.957 0.215 RESID 56 (D): CB 40.000 40.000 39.943 0.057 RESID 56 (D): H 8.176 8.176 9.019 -0.843 RESID 57 (G): N 112.515 112.515 112.246 0.269 RESID 57 (G): CA 45.625 45.625 45.053 0.572 RESID 57 (G): H 8.841 8.841 8.709 0.132 RESID 58 (D): N 121.375 121.375 123.022 -1.647 RESID 58 (D): HA 4.532 4.532 4.882 -0.350 RESID 58 (D): CA 54.765 54.765 52.736 2.029 RESID 58 (D): CB 41.055 41.055 39.724 1.331 RESID 58 (D): H 8.209 8.209 8.016 0.193 RESID 59 (L): N 119.828 119.828 122.008 -2.180 RESID 59 (L): HA 3.976 3.976 4.061 -0.085 RESID 59 (L): CA 56.875 56.875 55.943 0.932 RESID 59 (L): CB 44.219 44.219 42.599 1.620 RESID 59 (L): H 8.570 8.570 7.630 0.940 RESID 60 (L): N 116.594 116.594 112.684 3.910 RESID 60 (L): HA 4.518 4.518 4.007 0.511 RESID 60 (L): CB 44.922 44.922 40.230 4.692 RESID 60 (L): H 8.816 8.816 7.991 0.825 RESID 61 (V): N 115.656 115.656 116.795 -1.139 RESID 61 (V): HA 4.618 4.618 4.300 0.318 RESID 61 (V): CA 61.093 61.093 61.178 -0.085 RESID 61 (V): CB 36.484 36.484 35.316 1.168 RESID 61 (V): H 7.322 7.322 7.315 0.007 RESID 62 (G): N 117.191 117.191 114.289 2.902 RESID 62 (G): CA 45.625 45.625 44.444 1.181 RESID 62 (G): H 9.563 9.563 8.294 1.269 RESID 63 (K): N 127.584 127.584 126.439 1.145 RESID 63 (K): HA 5.328 5.328 4.698 0.630 RESID 63 (K): CA 56.172 56.172 55.495 0.677 RESID 63 (K): CB 35.078 35.078 35.889 -0.811 RESID 63 (K): H 8.712 8.712 7.821 0.891 RESID 64 (V): N 114.383 114.383 120.254 -5.871 RESID 64 (V): HA 5.523 5.523 4.863 0.660 RESID 64 (V): CA 57.578 57.578 59.973 -2.395 RESID 64 (V): CB 35.781 35.781 33.903 1.878 RESID 64 (V): H 8.481 8.481 8.021 0.460 RESID 65 (T): N 118.431 118.431 116.521 1.910 RESID 65 (T): HA 4.602 4.602 4.909 -0.307 RESID 65 (T): CA 59.687 59.687 58.643 1.044 RESID 65 (T): CB 72.343 72.343 69.072 3.271 RESID 65 (T): H 8.637 8.637 7.992 0.645 RESID 66 (P): HA 4.557 4.557 4.412 0.145 RESID 66 (P): CA 63.906 63.906 62.828 1.078 RESID 66 (P): CB 32.969 32.969 32.506 0.463 RESID 67 (K): N 122.359 122.359 119.608 2.751 RESID 67 (K): HA 4.391 4.391 4.598 -0.207 RESID 67 (K): CA 56.172 56.172 54.678 1.494 RESID 67 (K): CB 35.078 35.078 36.224 -1.146 RESID 67 (K): H 8.371 8.371 7.845 0.526 RESID 68 (G): N 109.563 109.563 107.612 1.951 RESID 68 (G): CA 44.922 44.922 44.043 0.879 RESID 68 (G): H 8.583 8.583 8.596 -0.013 RESID 69 (V): N 118.378 118.378 118.450 -0.072 RESID 69 (V): HA 4.032 4.032 4.288 -0.256 RESID 69 (V): CA 63.203 63.203 63.816 -0.613 RESID 69 (V): CB 32.266 32.266 31.855 0.410 RESID 69 (V): H 8.235 8.235 8.486 -0.251 RESID 70 (T): N 114.484 114.484 115.089 -0.605 RESID 70 (T): HA 4.281 4.281 4.144 0.137 RESID 70 (T): CA 62.500 62.500 65.252 -2.752 RESID 70 (T): CB 69.531 69.531 68.452 1.079 RESID 70 (T): H 8.085 8.085 7.839 0.246 RESID 71 (E): N 121.656 121.656 121.394 0.262 RESID 71 (E): HA 4.325 4.325 4.439 -0.114 RESID 71 (E): CA 56.172 56.172 55.818 0.354 RESID 71 (E): CB 30.859 30.859 29.601 1.258 RESID 71 (E): H 8.175 8.175 7.810 0.365 RESID 72 (L): N 122.219 122.219 119.385 2.834 RESID 72 (L): HA 4.534 4.534 4.561 -0.027 RESID 72 (L): CA 54.765 54.765 54.134 0.631 RESID 72 (L): CB 42.812 42.812 43.645 -0.834 RESID 72 (L): H 7.770 7.770 7.272 0.498 RESID 73 (T): N 114.407 114.407 112.288 2.119 RESID 73 (T): HA 4.405 4.405 4.662 -0.257 RESID 73 (T): CA 61.093 61.093 60.397 0.696 RESID 73 (T): CB 70.937 70.937 70.540 0.397 RESID 73 (T): H 8.869 8.869 7.900 0.969 RESID 74 (A): N 123.782 123.782 122.856 0.926 RESID 74 (A): HA 4.026 4.026 4.165 -0.139 RESID 74 (A): CA 55.468 55.468 54.702 0.766 RESID 74 (A): CB 18.203 18.203 18.146 0.057 RESID 74 (A): H 8.831 8.831 8.698 0.133 RESID 75 (E): N 117.578 117.578 117.212 0.366 RESID 75 (E): HA 4.043 4.043 4.173 -0.130 RESID 75 (E): CA 59.687 59.687 58.995 0.692 RESID 75 (E): CB 29.453 29.453 28.975 0.478 RESID 75 (E): H 8.637 8.637 8.730 -0.093 RESID 76 (E): N 120.042 120.042 119.588 0.454 RESID 76 (E): HA 4.010 4.010 4.195 -0.185 RESID 76 (E): CA 58.281 58.281 58.390 -0.109 RESID 76 (E): CB 30.859 30.859 29.819 1.040 RESID 76 (E): H 7.847 7.847 7.463 0.384 RESID 77 (R): N 119.687 119.687 118.172 1.515 RESID 77 (R): HA 3.975 3.975 4.160 -0.185 RESID 77 (R): CA 58.984 58.984 59.057 -0.073 RESID 77 (R): CB 30.156 30.156 29.977 0.179 RESID 77 (R): H 8.452 8.452 8.504 -0.052 RESID 78 (L): N 120.250 120.250 117.048 3.202 RESID 78 (L): HA 4.210 4.210 4.444 -0.234 RESID 78 (L): CA 56.875 56.875 56.964 -0.089 RESID 78 (L): CB 42.109 42.109 41.922 0.187 RESID 78 (L): H 7.685 7.685 7.482 0.203 RESID 79 (L): N 119.265 119.265 120.960 -1.695 RESID 79 (L): HA 4.208 4.208 3.962 0.246 RESID 79 (L): CA 56.875 56.875 57.641 -0.766 RESID 79 (L): CB 42.109 42.109 41.299 0.810 RESID 79 (L): H 7.679 7.679 7.261 0.418 RESID 80 (H): N 118.348 118.348 118.004 0.344 RESID 80 (H): HA 4.422 4.422 4.352 0.070 RESID 80 (H): CA 57.578 57.578 59.610 -2.032 RESID 80 (H): CB 30.156 30.156 29.592 0.564 RESID 80 (H): H 8.127 8.127 7.772 0.355 RESID 81 (A): N 122.359 122.359 121.687 0.672 RESID 81 (A): HA 4.204 4.204 4.187 0.017 RESID 81 (A): CA 54.062 54.062 54.606 -0.544 RESID 81 (A): CB 18.906 18.906 18.192 0.714 RESID 81 (A): H 7.908 7.908 7.769 0.139 RESID 82 (I): N 117.705 117.705 117.976 -0.271 RESID 82 (I): HA 3.972 3.972 3.834 0.138 RESID 82 (I): CA 62.500 62.500 62.797 -0.298 RESID 82 (I): CB 38.594 38.594 37.095 1.499 RESID 82 (I): H 7.780 7.780 7.168 0.612 RESID 83 (F): N 120.528 120.528 118.307 2.221 RESID 83 (F): HA 4.633 4.633 4.364 0.269 RESID 83 (F): CA 58.281 58.281 59.297 -1.016 RESID 83 (F): CB 40.000 40.000 39.877 0.123 RESID 83 (F): H 8.227 8.227 7.793 0.434 RESID 84 (G): N 110.328 110.328 106.602 3.726 RESID 84 (G): CA 45.625 45.625 45.577 0.048 RESID 84 (G): H 8.157 8.157 8.193 -0.036 RESID 85 (E): N 120.975 120.975 118.352 2.623 RESID 85 (E): HA 4.234 4.234 4.496 -0.262 RESID 85 (E): CA 57.226 57.226 55.102 2.124 RESID 85 (E): CB 30.156 30.156 33.358 -3.202 RESID 85 (E): H 8.374 8.374 8.206 0.168 RESID 86 (K): N 121.202 121.202 122.720 -1.518 RESID 86 (K): HA 4.291 4.291 4.358 -0.067 RESID 86 (K): CA 56.172 56.172 56.886 -0.714 RESID 86 (K): CB 32.969 32.969 32.855 0.114 RESID 86 (K): H 8.230 8.230 8.458 -0.228 RESID 87 (A): N 124.596 124.596 125.699 -1.103 RESID 87 (A): HA 4.236 4.236 4.655 -0.419 RESID 87 (A): CA 52.656 52.656 51.255 1.401 RESID 87 (A): CB 19.610 19.610 20.466 -0.856 RESID 87 (A): H 8.179 8.179 8.232 -0.053 RESID 88 (R): N 120.688 120.688 121.012 -0.324 RESID 88 (R): HA 4.344 4.344 4.564 -0.220 RESID 88 (R): CA 56.172 56.172 55.792 0.380 RESID 88 (R): CB 30.859 30.859 30.119 0.740 RESID 88 (R): H 8.274 8.274 8.476 -0.202 RESID 89 (E): N 124.469 124.469 124.182 0.287 RESID 89 (E): HA 4.575 4.575 4.675 -0.100 RESID 89 (E): CA 55.468 55.468 55.452 0.016 RESID 89 (E): CB 30.156 30.156 31.152 -0.996 RESID 89 (E): H 8.632 8.632 8.772 -0.140 RESID 90 (V): N 114.440 114.440 117.519 -3.079 RESID 90 (V): HA 5.047 5.047 4.487 0.560 RESID 90 (V): CA 58.984 58.984 59.423 -0.439 RESID 90 (V): CB 36.484 36.484 34.630 1.854 RESID 90 (V): H 8.246 8.246 8.323 -0.077 RESID 91 (R): N 118.602 118.602 121.522 -2.920 RESID 91 (R): HA 4.771 4.771 4.563 0.208 RESID 91 (R): CB 33.672 33.672 32.337 1.335 RESID 91 (R): H 9.062 9.062 8.887 0.175 RESID 92 (D): N 121.656 121.656 125.621 -3.965 RESID 92 (D): HA 4.754 4.754 4.520 0.234 RESID 92 (D): CB 41.406 41.406 40.048 1.358 RESID 92 (D): H 8.770 8.770 8.714 0.056 RESID 93 (T): N 124.654 124.654 112.624 12.030 RESID 93 (T): HA 4.586 4.586 4.489 0.097 RESID 93 (T): CA 60.390 60.390 61.010 -0.620 RESID 93 (T): CB 66.718 66.718 69.869 -3.151 RESID 93 (T): H 9.253 9.253 7.792 1.461 RESID 94 (S): N 117.437 117.437 117.296 0.141 RESID 94 (S): HA 4.455 4.455 4.488 -0.033 RESID 94 (S): CA 60.390 60.390 58.685 1.705 RESID 94 (S): CB 63.906 63.906 64.444 -0.538 RESID 94 (S): H 8.564 8.564 7.734 0.830 RESID 95 (L): N 125.594 125.594 122.248 3.346 RESID 95 (L): HA 4.684 4.684 4.387 0.297 RESID 95 (L): CB 43.516 43.516 43.189 0.327 RESID 95 (L): H 8.964 8.964 8.394 0.570 RESID 96 (R): N 128.669 128.669 123.488 5.181 RESID 96 (R): HA 5.061 5.061 4.478 0.583 RESID 96 (R): CA 54.062 54.062 55.273 -1.211 RESID 96 (R): CB 34.375 34.375 31.035 3.340 RESID 96 (R): H 8.709 8.709 8.439 0.270 RESID 97 (V): N 121.375 121.375 125.452 -4.077 RESID 97 (V): HA 3.386 3.386 4.222 -0.836 RESID 97 (V): CA 61.093 61.093 58.388 2.705 RESID 97 (V): CB 32.266 32.266 34.394 -2.128 RESID 97 (V): H 8.745 8.745 8.281 0.464 RESID 98 (P): HA 4.543 4.543 4.519 0.024 RESID 98 (P): CA 62.500 62.500 62.484 0.016 RESID 98 (P): CB 32.969 32.969 32.618 0.351 RESID 99 (H): N 118.140 118.140 119.544 -1.404 RESID 99 (H): HA 4.272 4.272 4.374 -0.102 RESID 99 (H): CA 58.281 58.281 57.583 0.698 RESID 99 (H): CB 30.156 30.156 30.644 -0.488 RESID 99 (H): H 8.368 8.368 8.433 -0.065 RESID 100 (G): N 116.101 116.101 116.147 -0.046 RESID 100 (G): CA 45.625 45.625 45.276 0.349 RESID 100 (G): H 9.411 9.411 8.993 0.418 RESID 101 (G): N 108.798 108.798 109.696 -0.898 RESID 101 (G): CA 45.625 45.625 45.165 0.460 RESID 101 (G): H 8.399 8.399 7.716 0.683 RESID 102 (G): N 105.967 105.967 108.512 -2.545 RESID 102 (G): CA 45.625 45.625 45.271 0.354 RESID 102 (G): H 8.310 8.310 7.736 0.574 RESID 103 (G): N 107.574 107.574 106.935 0.639 RESID 103 (G): CA 46.328 46.328 43.654 2.674 RESID 103 (G): H 8.075 8.075 7.516 0.559 RESID 104 (I): N 122.219 122.219 118.486 3.733 RESID 104 (I): HA 5.075 5.075 4.444 0.631 RESID 104 (I): CA 58.281 58.281 60.205 -1.924 RESID 104 (I): CB 40.703 40.703 42.581 -1.878 RESID 104 (I): H 8.269 8.269 7.611 0.658 RESID 105 (I): N 124.237 124.237 124.775 -0.538 RESID 105 (I): HA 4.312 4.312 4.268 0.044 RESID 105 (I): CA 60.390 60.390 61.362 -0.972 RESID 105 (I): CB 34.375 34.375 35.119 -0.744 RESID 105 (I): H 8.965 8.965 8.437 0.528 RESID 106 (H): N 135.053 135.053 128.560 6.493 RESID 106 (H): HA 4.506 4.506 4.664 -0.158 RESID 106 (H): CA 57.578 57.578 56.905 0.673 RESID 106 (H): CB 33.672 33.672 32.141 1.531 RESID 106 (H): H 9.604 9.604 8.375 1.229 RESID 107 (D): N 112.528 112.528 119.021 -6.493 RESID 107 (D): HA 4.707 4.707 4.806 -0.100 RESID 107 (D): CB 42.812 42.812 45.159 -2.347 RESID 107 (D): H 7.930 7.930 7.798 0.132 RESID 108 (V): N 121.656 121.656 120.034 1.622 RESID 108 (V): HA 5.028 5.028 4.525 0.503 RESID 108 (V): CA 61.796 61.796 61.280 0.516 RESID 108 (V): CB 36.484 36.484 34.965 1.519 RESID 108 (V): H 8.325 8.325 8.321 0.004 RESID 109 (K): N 126.798 126.798 128.304 -1.506 RESID 109 (K): HA 4.676 4.676 4.657 0.019 RESID 109 (K): CB 37.187 37.187 34.515 2.672 RESID 109 (K): H 9.417 9.417 8.736 0.681 RESID 110 (V): N 121.892 121.892 123.345 -1.453 RESID 110 (V): HA 4.676 4.676 4.329 0.347 RESID 110 (V): CB 33.672 33.672 34.624 -0.952 RESID 110 (V): H 8.206 8.206 8.260 -0.054 RESID 111 (F): N 126.578 126.578 127.852 -1.274 RESID 111 (F): HA 4.995 4.995 4.829 0.166 RESID 111 (F): CA 56.172 56.172 55.721 0.451 RESID 111 (F): CB 42.109 42.109 41.052 1.057 RESID 111 (F): H 9.459 9.459 9.076 0.383 RESID 112 (N): N 121.797 121.797 120.730 1.067 RESID 112 (N): HA 5.425 5.425 5.115 0.310 RESID 112 (N): CA 52.656 52.656 51.433 1.223 RESID 112 (N): CB 42.109 42.109 41.956 0.153 RESID 112 (N): H 10.663 10.663 8.875 1.788 RESID 113 (R): N 130.516 130.516 125.745 4.771 RESID 113 (R): HA 4.435 4.435 4.430 0.005 RESID 113 (R): CA 59.687 59.687 59.137 0.550 RESID 113 (R): CB 30.859 30.859 30.015 0.844 RESID 113 (R): H 9.138 9.138 9.001 0.137 RESID 114 (E): N 119.008 119.008 120.335 -1.327 RESID 114 (E): HA 4.142 4.142 4.128 0.014 RESID 114 (E): CA 58.281 58.281 58.654 -0.373 RESID 114 (E): CB 29.453 29.453 29.083 0.370 RESID 114 (E): H 8.924 8.924 8.658 0.266 RESID 115 (D): N 116.593 116.593 117.672 -1.079 RESID 115 (D): HA 4.869 4.869 4.573 0.296 RESID 115 (D): CA 54.062 54.062 54.231 -0.169 RESID 115 (D): CB 42.109 42.109 41.411 0.698 RESID 115 (D): H 7.356 7.356 7.675 -0.319 RESID 116 (G): N 106.689 106.689 107.442 -0.753 RESID 116 (G): CA 44.922 44.922 44.612 0.310 RESID 116 (G): H 7.918 7.918 7.695 0.223 RESID 117 (D): N 119.329 119.329 120.962 -1.633 RESID 117 (D): HA 4.632 4.632 4.698 -0.066 RESID 117 (D): CA 55.468 55.468 53.268 2.200 RESID 117 (D): CB 41.406 41.406 42.295 -0.889 RESID 117 (D): H 7.220 7.220 7.798 -0.578 RESID 118 (E): N 123.484 123.484 124.394 -0.910 RESID 118 (E): HA 4.240 4.240 4.453 -0.213 RESID 118 (E): CA 56.875 56.875 56.441 0.434 RESID 118 (E): CB 29.453 29.453 30.873 -1.420 RESID 118 (E): H 8.626 8.626 8.569 0.058 RESID 119 (L): N 129.139 129.139 125.769 3.370 RESID 119 (L): HA 4.759 4.759 4.662 0.096 RESID 119 (L): CB 44.219 44.219 44.234 -0.015 RESID 119 (L): H 8.106 8.106 8.321 -0.215 RESID 120 (P): CB 31.914 31.914 31.125 0.789 RESID 121 (P): HA 4.269 4.269 4.330 -0.061 RESID 121 (P): CA 63.906 63.906 63.735 0.171 RESID 121 (P): CB 31.563 31.563 31.041 0.522 RESID 122 (G): N 112.656 112.656 111.579 1.077 RESID 122 (G): CA 45.625 45.625 44.887 0.738 RESID 122 (G): H 8.827 8.827 8.714 0.113 RESID 123 (V): N 119.406 119.406 119.207 0.199 RESID 123 (V): HA 4.017 4.017 4.371 -0.354 RESID 123 (V): CA 62.851 62.851 61.646 1.205 RESID 123 (V): CB 32.266 32.266 33.639 -1.373 RESID 123 (V): H 7.845 7.845 7.411 0.434 RESID 124 (N): N 124.609 124.609 120.798 3.811 RESID 124 (N): HA 4.877 4.877 4.925 -0.048 RESID 124 (N): CA 54.765 54.765 53.418 1.347 RESID 124 (N): CB 40.000 40.000 41.019 -1.019 RESID 124 (N): H 9.206 9.206 8.879 0.327 RESID 125 (Q): N 117.959 117.959 115.739 2.220 RESID 125 (Q): HA 5.234 5.234 4.629 0.605 RESID 125 (Q): CA 56.172 56.172 55.229 0.943 RESID 125 (Q): CB 33.672 33.672 33.462 0.210 RESID 125 (Q): H 7.756 7.756 7.596 0.160 RESID 126 (L): N 125.559 125.559 122.021 3.538 RESID 126 (L): HA 5.261 5.261 4.983 0.278 RESID 126 (L): CA 54.765 54.765 54.631 0.134 RESID 126 (L): CB 47.734 47.734 46.092 1.642 RESID 126 (L): H 8.866 8.866 8.248 0.618 RESID 127 (V): N 126.578 126.578 126.310 0.268 RESID 127 (V): HA 5.127 5.127 4.772 0.355 RESID 127 (V): CA 60.390 60.390 60.149 0.241 RESID 127 (V): CB 35.078 35.078 36.079 -1.001 RESID 127 (V): H 9.367 9.367 8.793 0.574 RESID 128 (R): N 126.578 126.578 126.081 0.497 RESID 128 (R): HA 5.259 5.259 5.192 0.067 RESID 128 (R): CA 54.765 54.765 54.291 0.474 RESID 128 (R): CB 33.672 33.672 34.576 -0.904 RESID 128 (R): H 9.502 9.502 9.048 0.454 RESID 129 (V): N 123.977 123.977 120.690 3.287 RESID 129 (V): HA 4.489 4.489 4.418 0.071 RESID 129 (V): CA 61.093 61.093 60.361 0.731 RESID 129 (V): CB 35.078 35.078 35.408 -0.330 RESID 129 (V): H 9.051 9.051 8.132 0.919 RESID 130 (Y): N 124.673 124.673 123.299 1.374 RESID 130 (Y): HA 5.419 5.419 4.806 0.613 RESID 130 (Y): CA 56.172 56.172 56.447 -0.275 RESID 130 (Y): CB 39.297 39.297 40.161 -0.864 RESID 130 (Y): H 8.650 8.650 8.498 0.152 RESID 131 (I): N 125.227 125.227 124.597 0.630 RESID 131 (I): HA 4.869 4.869 4.682 0.187 RESID 131 (I): CB 40.000 40.000 41.172 -1.172 RESID 131 (I): H 9.509 9.509 8.907 0.602 RESID 132 (V): N 126.859 126.859 124.908 1.951 RESID 132 (V): HA 4.729 4.729 5.139 -0.410 RESID 132 (V): CA 61.093 61.093 58.873 2.220 RESID 132 (V): CB 33.672 33.672 32.436 1.236 RESID 132 (V): H 9.606 9.606 8.019 1.587 RESID 133 (Q): N 128.406 128.406 127.269 1.137 RESID 133 (Q): HA 4.751 4.751 4.512 0.239 RESID 133 (Q): CA 54.765 54.765 55.347 -0.582 RESID 133 (Q): CB 31.563 31.563 29.440 2.123 RESID 133 (Q): H 9.153 9.153 8.739 0.414 RESID 134 (K): N 122.929 122.929 124.985 -2.056 RESID 134 (K): HA 4.725 4.725 4.303 0.422 RESID 134 (K): CA 56.172 56.172 56.130 0.042 RESID 134 (K): CB 33.320 33.320 33.309 0.011 RESID 134 (K): H 8.561 8.561 8.607 -0.046 RESID 135 (R): N 123.484 123.484 121.953 1.531 RESID 135 (R): HA 4.503 4.503 4.270 0.233 RESID 135 (R): CA 55.468 55.468 56.054 -0.586 RESID 135 (R): CB 32.266 32.266 31.271 0.995 RESID 135 (R): H 8.596 8.596 8.320 0.276 RESID 136 (K): N 123.906 123.906 120.013 3.893 RESID 136 (K): HA 4.467 4.467 4.535 -0.068 RESID 136 (K): CA 56.172 56.172 55.086 1.086 RESID 136 (K): CB 32.969 32.969 34.930 -1.961 RESID 136 (K): H 8.608 8.608 8.404 0.204 RESID 137 (I): N 123.571 123.571 119.017 4.554 RESID 137 (I): HA 4.184 4.184 4.053 0.131 RESID 137 (I): CA 61.093 61.093 61.659 -0.566 RESID 137 (I): CB 38.594 38.594 38.384 0.210 RESID 137 (I): H 8.353 8.353 8.348 0.005 RESID 138 (S): N 119.547 119.547 119.447 0.100 RESID 138 (S): HA 4.503 4.503 4.270 0.233 RESID 138 (S): CA 58.281 58.281 57.353 0.928 RESID 138 (S): CB 63.906 63.906 61.909 1.997 RESID 138 (S): H 8.410 8.410 8.546 -0.136 RESID 139 (E): N 123.281 123.281 126.974 -3.693 RESID 139 (E): HA 4.307 4.307 4.036 0.271 RESID 139 (E): CA 56.875 56.875 57.342 -0.467 RESID 139 (E): CB 30.156 30.156 29.912 0.244 RESID 139 (E): H 8.489 8.489 7.792 0.697 RESID 140 (G): N 109.792 109.792 110.392 -0.600 RESID 140 (G): CA 45.625 45.625 44.829 0.796 RESID 140 (G): H 8.418 8.418 8.667 -0.249 N HA C CA CB H RESID 5 (Y): -1.617 -0.020 ----- 1.817 1.362 -0.230 RESID 6 (T): -4.005 0.374 ----- -0.255 0.822 -0.262 RESID 7 (S): -1.703 0.041 ----- -0.366 0.815 0.308 RESID 8 (I): -0.025 0.178 ----- -0.431 1.303 -0.097 RESID 9 (H): -0.928 -0.024 ----- ----- -0.056 0.514 RESID 10 (I): 4.094 0.114 ----- ----- 0.489 -0.407 RESID 11 (E): 0.946 0.182 ----- -0.936 1.538 0.132 RESID 12 (E): 5.956 0.475 ----- -1.046 2.058 0.280 RESID 13 (Y): -1.133 -0.031 ----- ----- 1.563 0.994 RESID 14 (E): -3.850 0.594 ----- 0.335 1.292 0.065 RESID 15 (S): 0.035 -0.149 ----- -0.386 1.010 0.535 RESID 16 (E): 3.256 0.194 ----- -0.343 0.087 0.177 RESID 17 (A): -2.211 0.520 ----- -0.927 0.331 0.726 RESID 18 (R): 0.188 0.272 ----- -0.610 3.295 1.692 RESID 19 (D): -5.306 0.079 ----- -0.050 -0.036 0.309 RESID 20 (T): -2.097 0.553 ----- -0.901 2.962 -0.649 RESID 21 (K): ----- -0.191 ----- 0.938 0.708 ----- RESID 22 (L): -3.293 0.065 ----- -0.462 1.105 0.464 RESID 23 (G): -1.061 ----- ----- -0.904 ----- 0.007 RESID 24 (P): ----- 0.310 ----- 1.525 -1.735 ----- RESID 25 (E): 0.493 0.177 ----- -0.483 0.907 -0.381 RESID 26 (E): 1.609 0.186 ----- -0.656 2.393 0.540 RESID 27 (I): 5.569 0.814 ----- -1.701 -1.516 -0.151 RESID 28 (T): 3.698 -0.143 ----- -0.417 -2.170 -0.202 RESID 29 (R): -0.792 -0.467 ----- 0.256 0.444 -0.409 RESID 30 (D): 0.351 -0.101 ----- -0.422 -3.825 0.066 RESID 31 (I): -0.131 -0.387 ----- 0.846 3.457 -0.675 RESID 32 (P): ----- -0.246 ----- 0.525 -0.191 ----- RESID 33 (N): -1.541 -0.079 ----- 1.244 0.715 0.240 RESID 34 (V): -3.345 0.018 ----- 0.691 0.014 -0.194 RESID 35 (G): 2.163 ----- ----- -0.316 ----- 0.395 RESID 36 (E): -3.703 -0.078 ----- 0.185 -0.239 -0.416 RESID 37 (D): -0.780 -0.142 ----- 0.213 -0.158 0.086 RESID 38 (A): -0.370 0.107 ----- -0.914 -0.420 -0.159 RESID 39 (L): 5.223 -0.486 ----- 0.810 1.333 0.264 RESID 40 (R): -1.100 -0.061 ----- 1.473 0.223 -0.551 RESID 41 (N): -0.453 0.229 ----- 0.594 -0.277 0.736 RESID 42 (L): -2.746 0.222 ----- -2.301 0.274 -0.203 RESID 43 (D): -1.594 -0.273 ----- -0.747 -3.866 0.923 RESID 44 (D): -5.147 -0.254 ----- 0.689 -0.458 -0.536 RESID 45 (R): 1.877 0.035 ----- -1.021 0.578 0.335 RESID 46 (G): -5.465 ----- ----- 0.312 ----- -0.323 RESID 47 (V): 2.307 0.028 ----- 3.402 -0.710 0.640 RESID 48 (I): 1.023 0.220 ----- -1.290 2.613 -0.175 RESID 49 (R): -3.719 0.144 ----- 1.225 0.675 -0.664 RESID 50 (I): -0.399 -0.276 ----- 2.941 ----- 0.172 RESID 51 (G): 2.549 ----- ----- -0.252 ----- -0.207 RESID 52 (A): -0.680 -0.315 ----- 2.046 -1.429 -0.087 RESID 53 (E): -2.887 0.666 ----- ----- 0.012 -0.225 RESID 54 (V): -8.259 0.840 ----- -2.706 2.947 0.883 RESID 55 (K): -0.140 0.122 ----- -1.401 0.847 1.321 RESID 56 (D): -2.210 -0.649 ----- 0.215 0.057 -0.843 RESID 57 (G): 0.269 ----- ----- 0.572 ----- 0.132 RESID 58 (D): -1.647 -0.350 ----- 2.029 1.331 0.193 RESID 59 (L): -2.180 -0.085 ----- 0.932 1.620 0.940 RESID 60 (L): 3.910 0.511 ----- ----- 4.692 0.825 RESID 61 (V): -1.139 0.318 ----- -0.085 1.168 0.007 RESID 62 (G): 2.902 ----- ----- 1.181 ----- 1.269 RESID 63 (K): 1.145 0.630 ----- 0.677 -0.811 0.891 RESID 64 (V): -5.871 0.660 ----- -2.395 1.878 0.460 RESID 65 (T): 1.910 -0.307 ----- 1.044 3.271 0.645 RESID 66 (P): ----- 0.145 ----- 1.078 0.463 ----- RESID 67 (K): 2.751 -0.207 ----- 1.494 -1.146 0.526 RESID 68 (G): 1.951 ----- ----- 0.879 ----- -0.013 RESID 69 (V): -0.072 -0.256 ----- -0.613 0.410 -0.251 RESID 70 (T): -0.605 0.137 ----- -2.752 1.079 0.246 RESID 71 (E): 0.262 -0.114 ----- 0.354 1.258 0.365 RESID 72 (L): 2.834 -0.027 ----- 0.631 -0.834 0.498 RESID 73 (T): 2.119 -0.257 ----- 0.696 0.397 0.969 RESID 74 (A): 0.926 -0.139 ----- 0.766 0.057 0.133 RESID 75 (E): 0.366 -0.130 ----- 0.692 0.478 -0.093 RESID 76 (E): 0.454 -0.185 ----- -0.109 1.040 0.384 RESID 77 (R): 1.515 -0.185 ----- -0.073 0.179 -0.052 RESID 78 (L): 3.202 -0.234 ----- -0.089 0.187 0.203 RESID 79 (L): -1.695 0.246 ----- -0.766 0.810 0.418 RESID 80 (H): 0.344 0.070 ----- -2.032 0.564 0.355 RESID 81 (A): 0.672 0.017 ----- -0.544 0.714 0.139 RESID 82 (I): -0.271 0.138 ----- -0.298 1.499 0.612 RESID 83 (F): 2.221 0.269 ----- -1.016 0.123 0.434 RESID 84 (G): 3.726 ----- ----- 0.048 ----- -0.036 RESID 85 (E): 2.623 -0.262 ----- 2.124 -3.202 0.168 RESID 86 (K): -1.518 -0.067 ----- -0.714 0.114 -0.228 RESID 87 (A): -1.103 -0.419 ----- 1.401 -0.856 -0.053 RESID 88 (R): -0.324 -0.220 ----- 0.380 0.740 -0.202 RESID 89 (E): 0.287 -0.100 ----- 0.016 -0.996 -0.140 RESID 90 (V): -3.079 0.560 ----- -0.439 1.854 -0.077 RESID 91 (R): -2.920 0.208 ----- ----- 1.335 0.175 RESID 92 (D): -3.965 0.234 ----- ----- 1.358 0.056 RESID 93 (T): 12.030 0.097 ----- -0.620 -3.151 1.461 RESID 94 (S): 0.141 -0.033 ----- 1.705 -0.538 0.830 RESID 95 (L): 3.346 0.297 ----- ----- 0.327 0.570 RESID 96 (R): 5.181 0.583 ----- -1.211 3.340 0.270 RESID 97 (V): -4.077 -0.836 ----- 2.705 -2.128 0.464 RESID 98 (P): ----- 0.024 ----- 0.016 0.351 ----- RESID 99 (H): -1.404 -0.102 ----- 0.698 -0.488 -0.065 RESID 100 (G): -0.046 ----- ----- 0.349 ----- 0.418 RESID 101 (G): -0.898 ----- ----- 0.460 ----- 0.683 RESID 102 (G): -2.545 ----- ----- 0.354 ----- 0.574 RESID 103 (G): 0.639 ----- ----- 2.674 ----- 0.559 RESID 104 (I): 3.733 0.631 ----- -1.924 -1.878 0.658 RESID 105 (I): -0.538 0.044 ----- -0.972 -0.744 0.528 RESID 106 (H): 6.493 -0.158 ----- 0.673 1.531 1.229 RESID 107 (D): -6.493 -0.100 ----- ----- -2.347 0.132 RESID 108 (V): 1.622 0.503 ----- 0.516 1.519 0.004 RESID 109 (K): -1.506 0.019 ----- ----- 2.672 0.681 RESID 110 (V): -1.453 0.347 ----- ----- -0.952 -0.054 RESID 111 (F): -1.274 0.166 ----- 0.451 1.057 0.383 RESID 112 (N): 1.067 0.310 ----- 1.223 0.153 1.788 RESID 113 (R): 4.771 0.005 ----- 0.550 0.844 0.137 RESID 114 (E): -1.327 0.014 ----- -0.373 0.370 0.266 RESID 115 (D): -1.079 0.296 ----- -0.169 0.698 -0.319 RESID 116 (G): -0.753 ----- ----- 0.310 ----- 0.223 RESID 117 (D): -1.633 -0.066 ----- 2.200 -0.889 -0.578 RESID 118 (E): -0.910 -0.213 ----- 0.434 -1.420 0.058 RESID 119 (L): 3.370 0.096 ----- ----- -0.015 -0.215 RESID 120 (P): ----- ----- ----- ----- 0.789 ----- RESID 121 (P): ----- -0.061 ----- 0.171 0.522 ----- RESID 122 (G): 1.077 ----- ----- 0.738 ----- 0.113 RESID 123 (V): 0.199 -0.354 ----- 1.205 -1.373 0.434 RESID 124 (N): 3.811 -0.048 ----- 1.347 -1.019 0.327 RESID 125 (Q): 2.220 0.605 ----- 0.943 0.210 0.160 RESID 126 (L): 3.538 0.278 ----- 0.134 1.642 0.618 RESID 127 (V): 0.268 0.355 ----- 0.241 -1.001 0.574 RESID 128 (R): 0.497 0.067 ----- 0.474 -0.904 0.454 RESID 129 (V): 3.287 0.071 ----- 0.731 -0.330 0.919 RESID 130 (Y): 1.374 0.613 ----- -0.275 -0.864 0.152 RESID 131 (I): 0.630 0.187 ----- ----- -1.172 0.602 RESID 132 (V): 1.951 -0.410 ----- 2.220 1.236 1.587 RESID 133 (Q): 1.137 0.239 ----- -0.582 2.123 0.414 RESID 134 (K): -2.056 0.422 ----- 0.042 0.011 -0.046 RESID 135 (R): 1.531 0.233 ----- -0.586 0.995 0.276 RESID 136 (K): 3.893 -0.068 ----- 1.086 -1.961 0.204 RESID 137 (I): 4.554 0.131 ----- -0.566 0.210 0.005 RESID 138 (S): 0.100 0.233 ----- 0.928 1.997 -0.136 RESID 139 (E): -3.693 0.271 ----- -0.467 0.244 0.697 RESID 140 (G): -0.600 ----- ----- 0.796 ----- -0.249 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 130 Average Difference: -0.143 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 150 Average Difference: -0.062 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 123 Average Difference: -0.203 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 121 Average Difference: -0.327 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 130 Average Difference: -0.251 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 122.454 -3.329 RESID 4 (V): HA 4.070 4.070 4.353 -0.283 RESID 4 (V): CA 62.500 62.500 61.585 0.915 RESID 4 (V): CB 32.969 32.969 33.758 -0.789 RESID 4 (V): H 7.998 7.998 8.047 -0.049 RESID 5 (Y): N 122.640 122.640 123.610 -0.970 RESID 5 (Y): HA 4.674 4.674 5.013 -0.339 RESID 5 (Y): CA 58.281 58.281 57.016 1.265 RESID 5 (Y): CB 38.594 38.594 39.715 -1.121 RESID 5 (Y): H 8.305 8.305 7.760 0.545 RESID 6 (T): N 114.861 114.861 113.506 1.355 RESID 6 (T): HA 4.548 4.548 4.581 -0.033 RESID 6 (T): CA 61.796 61.796 60.719 1.077 RESID 6 (T): CB 70.234 70.234 71.377 -1.143 RESID 6 (T): H 8.003 8.003 8.383 -0.380 RESID 7 (S): N 118.140 118.140 115.159 2.981 RESID 7 (S): HA 4.600 4.600 4.774 -0.174 RESID 7 (S): CA 57.578 57.578 57.543 0.035 RESID 7 (S): CB 64.609 64.609 64.553 0.056 RESID 7 (S): H 8.487 8.487 8.318 0.169 RESID 8 (I): N 121.375 121.375 120.828 0.547 RESID 8 (I): HA 4.627 4.627 4.162 0.465 RESID 8 (I): CA 60.390 60.390 61.383 -0.993 RESID 8 (I): CB 40.000 40.000 38.250 1.750 RESID 8 (I): H 8.139 8.139 8.248 -0.109 RESID 9 (H): N 125.734 125.734 125.843 -0.109 RESID 9 (H): HA 4.768 4.768 4.789 -0.021 RESID 9 (H): CB 32.617 32.617 33.797 -1.179 RESID 9 (H): H 8.743 8.743 8.348 0.395 RESID 10 (I): N 125.875 125.875 121.692 4.183 RESID 10 (I): HA 4.806 4.806 4.992 -0.186 RESID 10 (I): CB 39.297 39.297 40.960 -1.663 RESID 10 (I): H 8.035 8.035 8.711 -0.676 RESID 11 (E): N 129.438 129.438 125.546 3.892 RESID 11 (E): HA 4.472 4.472 4.429 0.043 RESID 11 (E): CA 54.062 54.062 54.799 -0.737 RESID 11 (E): CB 32.617 32.617 31.481 1.136 RESID 11 (E): H 8.934 8.934 8.882 0.052 RESID 12 (E): N 123.983 123.983 120.567 3.416 RESID 12 (E): HA 4.752 4.752 4.574 0.178 RESID 12 (E): CA 54.062 54.062 55.291 -1.229 RESID 12 (E): CB 32.617 32.617 30.803 1.813 RESID 12 (E): H 8.192 8.192 8.326 -0.134 RESID 13 (Y): N 122.826 122.826 125.189 -2.363 RESID 13 (Y): HA 4.741 4.741 4.698 0.043 RESID 13 (Y): CB 42.812 42.812 41.916 0.896 RESID 13 (Y): H 8.926 8.926 8.037 0.889 RESID 14 (E): N 119.329 119.329 121.950 -2.621 RESID 14 (E): HA 5.647 5.647 4.719 0.928 RESID 14 (E): CA 54.765 54.765 55.424 -0.659 RESID 14 (E): CB 34.375 34.375 32.243 2.132 RESID 14 (E): H 8.716 8.716 8.644 0.072 RESID 15 (S): N 116.172 116.172 120.182 -4.010 RESID 15 (S): HA 4.616 4.616 4.823 -0.207 RESID 15 (S): CA 57.578 57.578 57.791 -0.213 RESID 15 (S): CB 66.015 66.015 65.115 0.900 RESID 15 (S): H 8.922 8.922 8.693 0.229 RESID 16 (E): N 125.172 125.172 124.003 1.169 RESID 16 (E): HA 5.082 5.082 4.830 0.252 RESID 16 (E): CA 54.062 54.062 54.243 -0.181 RESID 16 (E): CB 32.969 32.969 33.239 -0.270 RESID 16 (E): H 8.587 8.587 8.342 0.245 RESID 17 (A): N 124.890 124.890 126.900 -2.010 RESID 17 (A): HA 4.969 4.969 4.407 0.562 RESID 17 (A): CA 50.547 50.547 51.622 -1.075 RESID 17 (A): CB 19.610 19.610 19.267 0.343 RESID 17 (A): H 9.000 9.000 8.240 0.760 RESID 18 (R): N 125.376 125.376 126.090 -0.714 RESID 18 (R): HA 5.175 5.175 4.969 0.206 RESID 18 (R): CA 54.765 54.765 54.870 -0.105 RESID 18 (R): CB 34.375 34.375 30.924 3.450 RESID 18 (R): H 9.624 9.624 8.021 1.603 RESID 19 (D): N 119.828 119.828 124.307 -4.479 RESID 19 (D): HA 4.685 4.685 4.453 0.232 RESID 19 (D): CA 55.117 55.117 54.519 0.598 RESID 19 (D): CB 41.406 41.406 41.145 0.261 RESID 19 (D): H 8.420 8.420 8.424 -0.004 RESID 20 (T): N 112.948 112.948 114.921 -1.973 RESID 20 (T): HA 4.979 4.979 4.405 0.574 RESID 20 (T): CA 60.390 60.390 60.902 -0.512 RESID 20 (T): CB 73.046 73.046 69.674 3.373 RESID 20 (T): H 7.602 7.602 8.060 -0.458 RESID 21 (K): HA 4.146 4.146 4.341 -0.195 RESID 21 (K): CA 58.984 58.984 57.905 1.079 RESID 21 (K): CB 32.266 32.266 31.444 0.822 RESID 22 (L): N 117.346 117.346 120.712 -3.366 RESID 22 (L): HA 4.532 4.532 4.474 0.058 RESID 22 (L): CA 54.062 54.062 54.432 -0.370 RESID 22 (L): CB 42.812 42.812 41.703 1.109 RESID 22 (L): H 7.848 7.848 7.383 0.465 RESID 23 (G): N 108.437 108.437 109.561 -1.124 RESID 23 (G): CA 43.516 43.516 44.414 -0.898 RESID 23 (G): H 7.407 7.407 7.389 0.018 RESID 24 (P): HA 4.894 4.894 4.613 0.281 RESID 24 (P): CA 63.906 63.906 62.439 1.467 RESID 24 (P): CB 31.563 31.563 33.083 -1.520 RESID 25 (E): N 118.281 118.281 118.953 -0.672 RESID 25 (E): HA 4.621 4.621 4.366 0.255 RESID 25 (E): CA 56.523 56.523 56.649 -0.126 RESID 25 (E): CB 32.266 32.266 31.021 1.245 RESID 25 (E): H 8.341 8.341 8.626 -0.285 RESID 26 (E): N 119.406 119.406 118.231 1.175 RESID 26 (E): HA 4.710 4.710 4.547 0.163 RESID 26 (E): CA 54.765 54.765 55.323 -0.558 RESID 26 (E): CB 33.672 33.672 31.205 2.467 RESID 26 (E): H 8.336 8.336 7.710 0.626 RESID 27 (I): N 127.472 127.472 121.543 5.929 RESID 27 (I): HA 5.009 5.009 4.213 0.796 RESID 27 (I): CA 60.390 60.390 62.167 -1.777 RESID 27 (I): CB 37.187 37.187 38.754 -1.567 RESID 27 (I): H 8.405 8.405 8.584 -0.179 RESID 28 (T): N 124.387 124.387 121.927 2.460 RESID 28 (T): HA 4.492 4.492 4.593 -0.101 RESID 28 (T): CA 59.687 59.687 60.707 -1.020 RESID 28 (T): CB 68.125 68.125 70.628 -2.503 RESID 28 (T): H 8.191 8.191 8.446 -0.255 RESID 29 (R): N 120.568 120.568 120.127 0.441 RESID 29 (R): HA 4.202 4.202 4.657 -0.455 RESID 29 (R): CA 55.468 55.468 55.090 0.378 RESID 29 (R): CB 32.266 32.266 31.805 0.461 RESID 29 (R): H 7.995 7.995 8.367 -0.372 RESID 30 (D): N 123.906 123.906 124.074 -0.168 RESID 30 (D): HA 4.619 4.619 4.746 -0.127 RESID 30 (D): CA 53.359 53.359 54.014 -0.655 RESID 30 (D): CB 38.594 38.594 42.597 -4.003 RESID 30 (D): H 8.784 8.784 8.723 0.061 RESID 31 (I): N 123.422 123.422 123.720 -0.298 RESID 31 (I): HA 4.063 4.063 4.495 -0.432 RESID 31 (I): CA 57.578 57.578 57.330 0.248 RESID 31 (I): CB 40.703 40.703 39.773 0.930 RESID 31 (I): H 7.404 7.404 8.063 -0.659 RESID 32 (P): HA 4.273 4.273 4.589 -0.316 RESID 32 (P): CA 63.554 63.554 63.040 0.514 RESID 32 (P): CB 32.266 32.266 32.293 -0.027 RESID 33 (N): N 114.027 114.027 113.440 0.587 RESID 33 (N): HA 4.269 4.269 4.297 -0.028 RESID 33 (N): CA 55.117 55.117 54.312 0.805 RESID 33 (N): CB 37.891 37.891 37.431 0.460 RESID 33 (N): H 8.880 8.880 8.725 0.155 RESID 34 (V): N 117.111 117.111 119.575 -2.464 RESID 34 (V): HA 4.249 4.249 4.240 0.009 RESID 34 (V): CA 62.148 62.148 61.412 0.736 RESID 34 (V): CB 33.672 33.672 33.698 -0.026 RESID 34 (V): H 7.328 7.328 7.382 -0.054 RESID 35 (G): N 113.600 113.600 114.116 -0.516 RESID 35 (G): CA 44.219 44.219 44.530 -0.311 RESID 35 (G): H 8.653 8.653 8.489 0.164 RESID 36 (E): N 118.562 118.562 123.288 -4.726 RESID 36 (E): HA 3.888 3.888 3.998 -0.110 RESID 36 (E): CA 59.687 59.687 58.773 0.914 RESID 36 (E): CB 29.453 29.453 29.336 0.117 RESID 36 (E): H 8.457 8.457 8.936 -0.479 RESID 37 (D): N 118.140 118.140 119.961 -1.821 RESID 37 (D): HA 4.335 4.335 4.429 -0.094 RESID 37 (D): CA 56.875 56.875 56.821 0.054 RESID 37 (D): CB 40.000 40.000 39.969 0.031 RESID 37 (D): H 8.728 8.728 8.676 0.052 RESID 38 (A): N 120.752 120.752 120.266 0.486 RESID 38 (A): HA 4.288 4.288 4.155 0.133 RESID 38 (A): CA 53.359 53.359 54.230 -0.871 RESID 38 (A): CB 18.555 18.555 19.073 -0.518 RESID 38 (A): H 7.642 7.642 7.671 -0.029 RESID 39 (L): N 117.015 117.015 112.063 4.952 RESID 39 (L): HA 4.295 4.295 4.789 -0.494 RESID 39 (L): CA 54.765 54.765 53.761 1.004 RESID 39 (L): CB 43.164 43.164 41.563 1.601 RESID 39 (L): H 7.446 7.446 7.708 -0.262 RESID 40 (R): N 118.017 118.017 121.700 -3.683 RESID 40 (R): HA 4.064 4.064 3.970 0.095 RESID 40 (R): CA 59.687 59.687 59.103 0.584 RESID 40 (R): CB 30.508 30.508 29.548 0.960 RESID 40 (R): H 7.079 7.079 7.560 -0.481 RESID 41 (N): N 115.439 115.439 116.582 -1.143 RESID 41 (N): HA 4.996 4.996 4.718 0.278 RESID 41 (N): CA 53.359 53.359 53.238 0.121 RESID 41 (N): CB 39.297 39.297 38.861 0.436 RESID 41 (N): H 9.057 9.057 8.485 0.572 RESID 42 (L): N 118.703 118.703 121.764 -3.061 RESID 42 (L): HA 4.403 4.403 4.049 0.354 RESID 42 (L): CA 54.062 54.062 56.503 -2.441 RESID 42 (L): CB 42.812 42.812 42.577 0.235 RESID 42 (L): H 7.719 7.719 7.246 0.473 RESID 43 (D): N 122.791 122.791 124.662 -1.871 RESID 43 (D): HA 4.481 4.481 4.809 -0.328 RESID 43 (D): CA 52.656 52.656 52.948 -0.292 RESID 43 (D): CB 39.648 39.648 41.822 -2.174 RESID 43 (D): H 8.933 8.933 8.133 0.800 RESID 44 (D): N 114.917 114.917 119.776 -4.859 RESID 44 (D): HA 4.278 4.278 4.455 -0.177 RESID 44 (D): CA 56.875 56.875 56.178 0.697 RESID 44 (D): CB 40.000 40.000 40.167 -0.167 RESID 44 (D): H 8.281 8.281 8.811 -0.530 RESID 45 (R): N 118.140 118.140 117.305 0.835 RESID 45 (R): HA 4.366 4.366 4.325 0.041 RESID 45 (R): CA 55.117 55.117 56.097 -0.980 RESID 45 (R): CB 30.859 30.859 30.517 0.342 RESID 45 (R): H 8.500 8.500 8.285 0.215 RESID 46 (G): N 101.828 101.828 107.204 -5.376 RESID 46 (G): CA 45.273 45.273 44.959 0.314 RESID 46 (G): H 7.680 7.680 7.753 -0.073 RESID 47 (V): N 119.955 119.955 117.754 2.201 RESID 47 (V): HA 4.406 4.406 4.285 0.121 RESID 47 (V): CA 61.796 61.796 59.413 2.383 RESID 47 (V): CB 33.672 33.672 34.876 -1.204 RESID 47 (V): H 8.007 8.007 7.406 0.601 RESID 48 (I): N 128.406 128.406 125.320 3.086 RESID 48 (I): HA 4.202 4.202 3.955 0.247 RESID 48 (I): CA 59.687 59.687 60.944 -1.257 RESID 48 (I): CB 38.945 38.945 36.245 2.700 RESID 48 (I): H 8.145 8.145 8.435 -0.290 RESID 49 (R): N 123.765 123.765 128.447 -4.682 RESID 49 (R): HA 4.328 4.328 4.155 0.173 RESID 49 (R): CA 56.875 56.875 56.474 0.401 RESID 49 (R): CB 31.563 31.563 31.288 0.275 RESID 49 (R): H 7.447 7.447 7.570 -0.123 RESID 50 (I): N 121.094 121.094 121.637 -0.543 RESID 50 (I): HA 3.414 3.414 3.809 -0.395 RESID 50 (I): CA 64.609 64.609 63.178 1.431 RESID 50 (I): H 8.284 8.284 8.353 -0.069 RESID 51 (G): N 115.791 115.791 113.327 2.464 RESID 51 (G): CA 44.922 44.922 44.920 0.002 RESID 51 (G): H 8.679 8.679 8.805 -0.126 RESID 52 (A): N 122.065 122.065 122.583 -0.518 RESID 52 (A): HA 4.246 4.246 4.584 -0.338 RESID 52 (A): CA 52.656 52.656 50.690 1.966 RESID 52 (A): CB 18.906 18.906 20.492 -1.586 RESID 52 (A): H 7.496 7.496 7.599 -0.103 RESID 53 (E): N 121.468 121.468 122.930 -1.462 RESID 53 (E): HA 4.892 4.892 4.384 0.508 RESID 53 (E): CB 30.508 30.508 30.644 -0.136 RESID 53 (E): H 8.427 8.427 8.596 -0.169 RESID 54 (V): N 117.437 117.437 122.283 -4.846 RESID 54 (V): HA 4.979 4.979 4.109 0.870 RESID 54 (V): CA 58.632 58.632 62.502 -3.869 RESID 54 (V): CB 35.781 35.781 32.575 3.206 RESID 54 (V): H 9.002 9.002 8.372 0.630 RESID 55 (K): N 123.906 123.906 123.692 0.214 RESID 55 (K): HA 4.698 4.698 4.535 0.164 RESID 55 (K): CA 53.359 53.359 55.196 -1.837 RESID 55 (K): CB 35.781 35.781 34.776 1.005 RESID 55 (K): H 9.244 9.244 8.234 1.010 RESID 56 (D): N 118.562 118.562 122.632 -4.070 RESID 56 (D): HA 3.764 3.764 4.305 -0.541 RESID 56 (D): CA 56.172 56.172 55.439 0.733 RESID 56 (D): CB 40.000 40.000 40.422 -0.422 RESID 56 (D): H 8.176 8.176 8.376 -0.200 RESID 57 (G): N 112.515 112.515 112.178 0.337 RESID 57 (G): CA 45.625 45.625 44.905 0.720 RESID 57 (G): H 8.841 8.841 8.930 -0.089 RESID 58 (D): N 121.375 121.375 121.884 -0.509 RESID 58 (D): HA 4.532 4.532 4.925 -0.393 RESID 58 (D): CA 54.765 54.765 52.721 2.044 RESID 58 (D): CB 41.055 41.055 40.617 0.438 RESID 58 (D): H 8.209 8.209 7.728 0.481 RESID 59 (L): N 119.828 119.828 122.848 -3.020 RESID 59 (L): HA 3.976 3.976 4.295 -0.319 RESID 59 (L): CA 56.875 56.875 55.462 1.413 RESID 59 (L): CB 44.219 44.219 42.445 1.774 RESID 59 (L): H 8.570 8.570 8.254 0.316 RESID 60 (L): N 116.594 116.594 113.090 3.504 RESID 60 (L): HA 4.518 4.518 3.989 0.529 RESID 60 (L): CB 44.922 44.922 40.330 4.592 RESID 60 (L): H 8.816 8.816 8.086 0.730 RESID 61 (V): N 115.656 115.656 116.469 -0.813 RESID 61 (V): HA 4.618 4.618 4.210 0.407 RESID 61 (V): CA 61.093 61.093 60.261 0.832 RESID 61 (V): CB 36.484 36.484 35.360 1.124 RESID 61 (V): H 7.322 7.322 7.368 -0.046 RESID 62 (G): N 117.191 117.191 113.778 3.413 RESID 62 (G): CA 45.625 45.625 44.563 1.062 RESID 62 (G): H 9.563 9.563 8.139 1.424 RESID 63 (K): N 127.584 127.584 127.396 0.188 RESID 63 (K): HA 5.328 5.328 4.674 0.654 RESID 63 (K): CA 56.172 56.172 55.728 0.444 RESID 63 (K): CB 35.078 35.078 34.872 0.206 RESID 63 (K): H 8.712 8.712 8.432 0.280 RESID 64 (V): N 114.383 114.383 122.229 -7.846 RESID 64 (V): HA 5.523 5.523 5.241 0.282 RESID 64 (V): CA 57.578 57.578 59.716 -2.138 RESID 64 (V): CB 35.781 35.781 34.458 1.323 RESID 64 (V): H 8.481 8.481 7.873 0.608 RESID 65 (T): N 118.431 118.431 116.500 1.931 RESID 65 (T): HA 4.602 4.602 4.939 -0.337 RESID 65 (T): CA 59.687 59.687 58.500 1.187 RESID 65 (T): CB 72.343 72.343 68.971 3.372 RESID 65 (T): H 8.637 8.637 8.320 0.317 RESID 66 (P): HA 4.557 4.557 4.417 0.140 RESID 66 (P): CA 63.906 63.906 62.914 0.992 RESID 66 (P): CB 32.969 32.969 32.603 0.366 RESID 67 (K): N 122.359 122.359 119.292 3.067 RESID 67 (K): HA 4.391 4.391 4.544 -0.153 RESID 67 (K): CA 56.172 56.172 54.643 1.529 RESID 67 (K): CB 35.078 35.078 36.031 -0.953 RESID 67 (K): H 8.371 8.371 7.977 0.394 RESID 68 (G): N 109.563 109.563 107.441 2.122 RESID 68 (G): CA 44.922 44.922 43.748 1.174 RESID 68 (G): H 8.583 8.583 8.642 -0.059 RESID 69 (V): N 118.378 118.378 120.782 -2.404 RESID 69 (V): HA 4.032 4.032 4.013 0.019 RESID 69 (V): CA 63.203 63.203 64.153 -0.950 RESID 69 (V): CB 32.266 32.266 31.701 0.564 RESID 69 (V): H 8.235 8.235 8.477 -0.242 RESID 70 (T): N 114.484 114.484 117.140 -2.656 RESID 70 (T): HA 4.281 4.281 4.435 -0.154 RESID 70 (T): CA 62.500 62.500 63.474 -0.974 RESID 70 (T): CB 69.531 69.531 67.681 1.850 RESID 70 (T): H 8.085 8.085 8.357 -0.272 RESID 71 (E): N 121.656 121.656 120.683 0.973 RESID 71 (E): HA 4.325 4.325 4.514 -0.189 RESID 71 (E): CA 56.172 56.172 55.716 0.456 RESID 71 (E): CB 30.859 30.859 29.698 1.161 RESID 71 (E): H 8.175 8.175 7.899 0.276 RESID 72 (L): N 122.219 122.219 121.360 0.859 RESID 72 (L): HA 4.534 4.534 4.554 -0.020 RESID 72 (L): CA 54.765 54.765 54.580 0.185 RESID 72 (L): CB 42.812 42.812 43.139 -0.327 RESID 72 (L): H 7.770 7.770 7.565 0.205 RESID 73 (T): N 114.407 114.407 110.769 3.638 RESID 73 (T): HA 4.405 4.405 4.456 -0.051 RESID 73 (T): CA 61.093 61.093 60.431 0.662 RESID 73 (T): CB 70.937 70.937 71.626 -0.689 RESID 73 (T): H 8.869 8.869 8.009 0.860 RESID 74 (A): N 123.782 123.782 125.340 -1.558 RESID 74 (A): HA 4.026 4.026 4.008 0.018 RESID 74 (A): CA 55.468 55.468 54.834 0.633 RESID 74 (A): CB 18.203 18.203 18.464 -0.261 RESID 74 (A): H 8.831 8.831 8.875 -0.044 RESID 75 (E): N 117.578 117.578 117.358 0.220 RESID 75 (E): HA 4.043 4.043 4.091 -0.048 RESID 75 (E): CA 59.687 59.687 59.118 0.569 RESID 75 (E): CB 29.453 29.453 29.352 0.101 RESID 75 (E): H 8.637 8.637 8.290 0.347 RESID 76 (E): N 120.042 120.042 119.377 0.665 RESID 76 (E): HA 4.010 4.010 4.216 -0.206 RESID 76 (E): CA 58.281 58.281 58.587 -0.306 RESID 76 (E): CB 30.859 30.859 29.712 1.147 RESID 76 (E): H 7.847 7.847 7.558 0.289 RESID 77 (R): N 119.687 119.687 118.643 1.044 RESID 77 (R): HA 3.975 3.975 4.081 -0.106 RESID 77 (R): CA 58.984 58.984 58.932 0.052 RESID 77 (R): CB 30.156 30.156 29.984 0.172 RESID 77 (R): H 8.452 8.452 8.525 -0.073 RESID 78 (L): N 120.250 120.250 117.169 3.081 RESID 78 (L): HA 4.210 4.210 4.494 -0.284 RESID 78 (L): CA 56.875 56.875 56.799 0.076 RESID 78 (L): CB 42.109 42.109 42.268 -0.159 RESID 78 (L): H 7.685 7.685 7.547 0.138 RESID 79 (L): N 119.265 119.265 119.521 -0.256 RESID 79 (L): HA 4.208 4.208 4.087 0.121 RESID 79 (L): CA 56.875 56.875 57.914 -1.039 RESID 79 (L): CB 42.109 42.109 40.858 1.251 RESID 79 (L): H 7.679 7.679 7.458 0.221 RESID 80 (H): N 118.348 118.348 120.303 -1.955 RESID 80 (H): HA 4.422 4.422 4.287 0.135 RESID 80 (H): CA 57.578 57.578 59.956 -2.378 RESID 80 (H): CB 30.156 30.156 29.854 0.302 RESID 80 (H): H 8.127 8.127 7.909 0.218 RESID 81 (A): N 122.359 122.359 121.252 1.107 RESID 81 (A): HA 4.204 4.204 4.260 -0.056 RESID 81 (A): CA 54.062 54.062 54.240 -0.178 RESID 81 (A): CB 18.906 18.906 18.393 0.513 RESID 81 (A): H 7.908 7.908 7.792 0.116 RESID 82 (I): N 117.705 117.705 118.329 -0.624 RESID 82 (I): HA 3.972 3.972 3.824 0.148 RESID 82 (I): CA 62.500 62.500 62.917 -0.417 RESID 82 (I): CB 38.594 38.594 37.151 1.443 RESID 82 (I): H 7.780 7.780 7.355 0.425 RESID 83 (F): N 120.528 120.528 118.669 1.859 RESID 83 (F): HA 4.633 4.633 4.317 0.316 RESID 83 (F): CA 58.281 58.281 59.570 -1.289 RESID 83 (F): CB 40.000 40.000 39.969 0.031 RESID 83 (F): H 8.227 8.227 8.099 0.128 RESID 84 (G): N 110.328 110.328 106.750 3.578 RESID 84 (G): CA 45.625 45.625 45.325 0.300 RESID 84 (G): H 8.157 8.157 8.116 0.041 RESID 85 (E): N 120.975 120.975 116.190 4.785 RESID 85 (E): HA 4.234 4.234 4.459 -0.225 RESID 85 (E): CA 57.226 57.226 54.259 2.967 RESID 85 (E): CB 30.156 30.156 31.733 -1.577 RESID 85 (E): H 8.374 8.374 7.662 0.712 RESID 86 (K): N 121.202 121.202 120.378 0.824 RESID 86 (K): HA 4.291 4.291 4.099 0.192 RESID 86 (K): CA 56.172 56.172 56.450 -0.278 RESID 86 (K): CB 32.969 32.969 32.837 0.132 RESID 86 (K): H 8.230 8.230 8.266 -0.036 RESID 87 (A): N 124.596 124.596 125.292 -0.696 RESID 87 (A): HA 4.236 4.236 4.420 -0.184 RESID 87 (A): CA 52.656 52.656 51.290 1.366 RESID 87 (A): CB 19.610 19.610 20.786 -1.176 RESID 87 (A): H 8.179 8.179 8.148 0.031 RESID 88 (R): N 120.688 120.688 122.993 -2.305 RESID 88 (R): HA 4.344 4.344 4.275 0.069 RESID 88 (R): CA 56.172 56.172 55.926 0.246 RESID 88 (R): CB 30.859 30.859 30.608 0.251 RESID 88 (R): H 8.274 8.274 8.431 -0.157 RESID 89 (E): N 124.469 124.469 124.793 -0.324 RESID 89 (E): HA 4.575 4.575 4.602 -0.027 RESID 89 (E): CA 55.468 55.468 55.487 -0.019 RESID 89 (E): CB 30.156 30.156 31.826 -1.669 RESID 89 (E): H 8.632 8.632 8.641 -0.009 RESID 90 (V): N 114.440 114.440 117.846 -3.406 RESID 90 (V): HA 5.047 5.047 4.406 0.641 RESID 90 (V): CA 58.984 58.984 59.566 -0.583 RESID 90 (V): CB 36.484 36.484 34.268 2.216 RESID 90 (V): H 8.246 8.246 8.333 -0.087 RESID 91 (R): N 118.602 118.602 121.508 -2.906 RESID 91 (R): HA 4.771 4.771 4.667 0.104 RESID 91 (R): CB 33.672 33.672 32.792 0.880 RESID 91 (R): H 9.062 9.062 8.608 0.454 RESID 92 (D): N 121.656 121.656 122.634 -0.978 RESID 92 (D): HA 4.754 4.754 4.812 -0.058 RESID 92 (D): CB 41.406 41.406 40.975 0.431 RESID 92 (D): H 8.770 8.770 8.748 0.022 RESID 93 (T): N 124.654 124.654 113.922 10.732 RESID 93 (T): HA 4.586 4.586 4.467 0.119 RESID 93 (T): CA 60.390 60.390 61.608 -1.218 RESID 93 (T): CB 66.718 66.718 69.928 -3.210 RESID 93 (T): H 9.253 9.253 8.551 0.702 RESID 94 (S): N 117.437 117.437 118.402 -0.965 RESID 94 (S): HA 4.455 4.455 4.402 0.053 RESID 94 (S): CA 60.390 60.390 59.533 0.857 RESID 94 (S): CB 63.906 63.906 63.955 -0.049 RESID 94 (S): H 8.564 8.564 7.477 1.087 RESID 95 (L): N 125.594 125.594 118.993 6.601 RESID 95 (L): HA 4.684 4.684 4.529 0.155 RESID 95 (L): CB 43.516 43.516 43.083 0.433 RESID 95 (L): H 8.964 8.964 8.390 0.574 RESID 96 (R): N 128.669 128.669 121.789 6.880 RESID 96 (R): HA 5.061 5.061 4.551 0.510 RESID 96 (R): CA 54.062 54.062 55.128 -1.066 RESID 96 (R): CB 34.375 34.375 30.341 4.034 RESID 96 (R): H 8.709 8.709 8.417 0.292 RESID 97 (V): N 121.375 121.375 126.371 -4.996 RESID 97 (V): HA 3.386 3.386 4.296 -0.910 RESID 97 (V): CA 61.093 61.093 58.872 2.221 RESID 97 (V): CB 32.266 32.266 33.248 -0.982 RESID 97 (V): H 8.745 8.745 8.431 0.314 RESID 98 (P): HA 4.543 4.543 4.510 0.033 RESID 98 (P): CA 62.500 62.500 62.234 0.266 RESID 98 (P): CB 32.969 32.969 32.283 0.686 RESID 99 (H): N 118.140 118.140 116.005 2.135 RESID 99 (H): HA 4.272 4.272 4.413 -0.141 RESID 99 (H): CA 58.281 58.281 56.575 1.706 RESID 99 (H): CB 30.156 30.156 29.198 0.958 RESID 99 (H): H 8.368 8.368 8.245 0.123 RESID 100 (G): N 116.101 116.101 115.214 0.887 RESID 100 (G): CA 45.625 45.625 45.331 0.294 RESID 100 (G): H 9.411 9.411 8.863 0.548 RESID 101 (G): N 108.798 108.798 110.298 -1.500 RESID 101 (G): CA 45.625 45.625 45.536 0.089 RESID 101 (G): H 8.399 8.399 7.804 0.595 RESID 102 (G): N 105.967 105.967 109.179 -3.212 RESID 102 (G): CA 45.625 45.625 45.065 0.560 RESID 102 (G): H 8.310 8.310 7.766 0.544 RESID 103 (G): N 107.574 107.574 106.909 0.665 RESID 103 (G): CA 46.328 46.328 43.613 2.715 RESID 103 (G): H 8.075 8.075 7.513 0.562 RESID 104 (I): N 122.219 122.219 118.502 3.717 RESID 104 (I): HA 5.075 5.075 4.408 0.667 RESID 104 (I): CA 58.281 58.281 60.242 -1.961 RESID 104 (I): CB 40.703 40.703 42.460 -1.757 RESID 104 (I): H 8.269 8.269 7.580 0.689 RESID 105 (I): N 124.237 124.237 124.593 -0.356 RESID 105 (I): HA 4.312 4.312 4.300 0.012 RESID 105 (I): CA 60.390 60.390 61.157 -0.767 RESID 105 (I): CB 34.375 34.375 35.026 -0.651 RESID 105 (I): H 8.965 8.965 8.344 0.621 RESID 106 (H): N 135.053 135.053 129.243 5.810 RESID 106 (H): HA 4.506 4.506 4.779 -0.273 RESID 106 (H): CA 57.578 57.578 55.993 1.585 RESID 106 (H): CB 33.672 33.672 31.487 2.185 RESID 106 (H): H 9.604 9.604 8.523 1.081 RESID 107 (D): N 112.528 112.528 118.473 -5.945 RESID 107 (D): HA 4.707 4.707 4.704 0.003 RESID 107 (D): CB 42.812 42.812 44.753 -1.941 RESID 107 (D): H 7.930 7.930 7.806 0.124 RESID 108 (V): N 121.656 121.656 120.965 0.691 RESID 108 (V): HA 5.028 5.028 4.607 0.421 RESID 108 (V): CA 61.796 61.796 60.975 0.821 RESID 108 (V): CB 36.484 36.484 35.002 1.482 RESID 108 (V): H 8.325 8.325 8.306 0.019 RESID 109 (K): N 126.798 126.798 127.891 -1.093 RESID 109 (K): HA 4.676 4.676 4.600 0.076 RESID 109 (K): CB 37.187 37.187 34.655 2.532 RESID 109 (K): H 9.417 9.417 8.890 0.527 RESID 110 (V): N 121.892 121.892 122.632 -0.740 RESID 110 (V): HA 4.676 4.676 4.377 0.299 RESID 110 (V): CB 33.672 33.672 33.977 -0.305 RESID 110 (V): H 8.206 8.206 8.045 0.161 RESID 111 (F): N 126.578 126.578 127.376 -0.798 RESID 111 (F): HA 4.995 4.995 4.797 0.198 RESID 111 (F): CA 56.172 56.172 55.844 0.328 RESID 111 (F): CB 42.109 42.109 41.724 0.385 RESID 111 (F): H 9.459 9.459 9.130 0.329 RESID 112 (N): N 121.797 121.797 119.140 2.657 RESID 112 (N): HA 5.425 5.425 5.227 0.198 RESID 112 (N): CA 52.656 52.656 51.553 1.103 RESID 112 (N): CB 42.109 42.109 42.248 -0.139 RESID 112 (N): H 10.663 10.663 8.505 2.158 RESID 113 (R): N 130.516 130.516 124.647 5.869 RESID 113 (R): HA 4.435 4.435 4.374 0.061 RESID 113 (R): CA 59.687 59.687 58.892 0.795 RESID 113 (R): CB 30.859 30.859 29.999 0.860 RESID 113 (R): H 9.138 9.138 8.897 0.241 RESID 114 (E): N 119.008 119.008 119.623 -0.615 RESID 114 (E): HA 4.142 4.142 4.080 0.062 RESID 114 (E): CA 58.281 58.281 58.702 -0.421 RESID 114 (E): CB 29.453 29.453 28.912 0.541 RESID 114 (E): H 8.924 8.924 8.197 0.727 RESID 115 (D): N 116.593 116.593 117.414 -0.821 RESID 115 (D): HA 4.869 4.869 4.579 0.290 RESID 115 (D): CA 54.062 54.062 54.242 -0.180 RESID 115 (D): CB 42.109 42.109 41.434 0.675 RESID 115 (D): H 7.356 7.356 7.679 -0.323 RESID 116 (G): N 106.689 106.689 107.181 -0.492 RESID 116 (G): CA 44.922 44.922 44.639 0.283 RESID 116 (G): H 7.918 7.918 7.789 0.129 RESID 117 (D): N 119.329 119.329 122.057 -2.728 RESID 117 (D): HA 4.632 4.632 4.638 -0.006 RESID 117 (D): CA 55.468 55.468 53.829 1.639 RESID 117 (D): CB 41.406 41.406 41.022 0.384 RESID 117 (D): H 7.220 7.220 7.869 -0.649 RESID 118 (E): N 123.484 123.484 125.175 -1.691 RESID 118 (E): HA 4.240 4.240 4.250 -0.010 RESID 118 (E): CA 56.875 56.875 56.868 0.007 RESID 118 (E): CB 29.453 29.453 30.395 -0.942 RESID 118 (E): H 8.626 8.626 8.500 0.126 RESID 119 (L): N 129.139 129.139 126.661 2.478 RESID 119 (L): HA 4.759 4.759 4.801 -0.042 RESID 119 (L): CB 44.219 44.219 43.458 0.761 RESID 119 (L): H 8.106 8.106 8.263 -0.157 RESID 120 (P): CB 31.914 31.914 30.807 1.107 RESID 121 (P): HA 4.269 4.269 4.327 -0.058 RESID 121 (P): CA 63.906 63.906 63.737 0.169 RESID 121 (P): CB 31.563 31.563 31.020 0.542 RESID 122 (G): N 112.656 112.656 111.656 1.000 RESID 122 (G): CA 45.625 45.625 44.958 0.667 RESID 122 (G): H 8.827 8.827 8.740 0.087 RESID 123 (V): N 119.406 119.406 119.566 -0.160 RESID 123 (V): HA 4.017 4.017 4.597 -0.580 RESID 123 (V): CA 62.851 62.851 61.713 1.138 RESID 123 (V): CB 32.266 32.266 33.035 -0.769 RESID 123 (V): H 7.845 7.845 7.448 0.397 RESID 124 (N): N 124.609 124.609 121.166 3.443 RESID 124 (N): HA 4.877 4.877 4.846 0.031 RESID 124 (N): CA 54.765 54.765 53.605 1.161 RESID 124 (N): CB 40.000 40.000 41.241 -1.241 RESID 124 (N): H 9.206 9.206 8.822 0.384 RESID 125 (Q): N 117.959 117.959 115.041 2.918 RESID 125 (Q): HA 5.234 5.234 4.627 0.607 RESID 125 (Q): CA 56.172 56.172 55.170 1.002 RESID 125 (Q): CB 33.672 33.672 33.229 0.443 RESID 125 (Q): H 7.756 7.756 7.602 0.154 RESID 126 (L): N 125.559 125.559 122.415 3.144 RESID 126 (L): HA 5.261 5.261 4.861 0.400 RESID 126 (L): CA 54.765 54.765 54.283 0.482 RESID 126 (L): CB 47.734 47.734 46.199 1.535 RESID 126 (L): H 8.866 8.866 8.233 0.633 RESID 127 (V): N 126.578 126.578 124.662 1.916 RESID 127 (V): HA 5.127 5.127 4.570 0.557 RESID 127 (V): CA 60.390 60.390 60.996 -0.606 RESID 127 (V): CB 35.078 35.078 35.772 -0.694 RESID 127 (V): H 9.367 9.367 8.945 0.422 RESID 128 (R): N 126.578 126.578 124.662 1.916 RESID 128 (R): HA 5.259 5.259 5.251 0.008 RESID 128 (R): CA 54.765 54.765 54.410 0.355 RESID 128 (R): CB 33.672 33.672 34.150 -0.478 RESID 128 (R): H 9.502 9.502 8.685 0.817 RESID 129 (V): N 123.977 123.977 121.530 2.447 RESID 129 (V): HA 4.489 4.489 4.404 0.085 RESID 129 (V): CA 61.093 61.093 61.229 -0.136 RESID 129 (V): CB 35.078 35.078 33.575 1.503 RESID 129 (V): H 9.051 9.051 8.134 0.917 RESID 130 (Y): N 124.673 124.673 123.280 1.393 RESID 130 (Y): HA 5.419 5.419 5.038 0.381 RESID 130 (Y): CA 56.172 56.172 56.489 -0.317 RESID 130 (Y): CB 39.297 39.297 40.716 -1.419 RESID 130 (Y): H 8.650 8.650 8.661 -0.011 RESID 131 (I): N 125.227 125.227 124.118 1.109 RESID 131 (I): HA 4.869 4.869 4.733 0.136 RESID 131 (I): CB 40.000 40.000 41.545 -1.545 RESID 131 (I): H 9.509 9.509 8.366 1.143 RESID 132 (V): N 126.859 126.859 123.997 2.862 RESID 132 (V): HA 4.729 4.729 4.633 0.096 RESID 132 (V): CA 61.093 61.093 60.450 0.643 RESID 132 (V): CB 33.672 33.672 32.695 0.977 RESID 132 (V): H 9.606 9.606 8.045 1.561 RESID 133 (Q): N 128.406 128.406 126.032 2.374 RESID 133 (Q): HA 4.751 4.751 4.584 0.167 RESID 133 (Q): CA 54.765 54.765 54.276 0.489 RESID 133 (Q): CB 31.563 31.563 29.657 1.906 RESID 133 (Q): H 9.153 9.153 8.457 0.696 RESID 134 (K): N 122.929 122.929 124.928 -1.999 RESID 134 (K): HA 4.725 4.725 4.127 0.598 RESID 134 (K): CA 56.172 56.172 56.803 -0.631 RESID 134 (K): CB 33.320 33.320 33.328 -0.008 RESID 134 (K): H 8.561 8.561 8.580 -0.019 RESID 135 (R): N 123.484 123.484 124.030 -0.546 RESID 135 (R): HA 4.503 4.503 4.458 0.045 RESID 135 (R): CA 55.468 55.468 55.359 0.109 RESID 135 (R): CB 32.266 32.266 31.114 1.152 RESID 135 (R): H 8.596 8.596 8.261 0.335 RESID 136 (K): N 123.906 123.906 119.949 3.957 RESID 136 (K): HA 4.467 4.467 4.150 0.317 RESID 136 (K): CA 56.172 56.172 56.270 -0.098 RESID 136 (K): CB 32.969 32.969 32.906 0.063 RESID 136 (K): H 8.608 8.608 8.402 0.206 RESID 137 (I): N 123.571 123.571 117.637 5.934 RESID 137 (I): HA 4.184 4.184 3.913 0.271 RESID 137 (I): CA 61.093 61.093 61.419 -0.326 RESID 137 (I): CB 38.594 38.594 38.405 0.189 RESID 137 (I): H 8.353 8.353 8.081 0.272 RESID 138 (S): N 119.547 119.547 118.482 1.065 RESID 138 (S): HA 4.503 4.503 4.272 0.231 RESID 138 (S): CA 58.281 58.281 58.935 -0.654 RESID 138 (S): CB 63.906 63.906 63.546 0.360 RESID 138 (S): H 8.410 8.410 8.132 0.278 RESID 139 (E): N 123.281 123.281 124.859 -1.578 RESID 139 (E): HA 4.307 4.307 4.232 0.075 RESID 139 (E): CA 56.875 56.875 56.462 0.413 RESID 139 (E): CB 30.156 30.156 29.869 0.287 RESID 139 (E): H 8.489 8.489 8.409 0.080 RESID 140 (G): N 109.792 109.792 109.956 -0.164 RESID 140 (G): CA 45.625 45.625 45.017 0.608 RESID 140 (G): H 8.418 8.418 8.659 -0.241 N HA C CA CB H RESID 5 (Y): -0.970 -0.339 ----- 1.265 -1.121 0.545 RESID 6 (T): 1.355 -0.033 ----- 1.077 -1.143 -0.380 RESID 7 (S): 2.981 -0.174 ----- 0.035 0.056 0.169 RESID 8 (I): 0.547 0.465 ----- -0.993 1.750 -0.109 RESID 9 (H): -0.109 -0.021 ----- ----- -1.179 0.395 RESID 10 (I): 4.183 -0.186 ----- ----- -1.663 -0.676 RESID 11 (E): 3.892 0.043 ----- -0.737 1.136 0.052 RESID 12 (E): 3.416 0.178 ----- -1.229 1.813 -0.134 RESID 13 (Y): -2.363 0.043 ----- ----- 0.896 0.889 RESID 14 (E): -2.621 0.928 ----- -0.659 2.132 0.072 RESID 15 (S): -4.010 -0.207 ----- -0.213 0.900 0.229 RESID 16 (E): 1.169 0.252 ----- -0.181 -0.270 0.245 RESID 17 (A): -2.010 0.562 ----- -1.075 0.343 0.760 RESID 18 (R): -0.714 0.206 ----- -0.105 3.450 1.603 RESID 19 (D): -4.479 0.232 ----- 0.598 0.261 -0.004 RESID 20 (T): -1.973 0.574 ----- -0.512 3.373 -0.458 RESID 21 (K): ----- -0.195 ----- 1.079 0.822 ----- RESID 22 (L): -3.366 0.058 ----- -0.370 1.109 0.465 RESID 23 (G): -1.124 ----- ----- -0.898 ----- 0.018 RESID 24 (P): ----- 0.281 ----- 1.467 -1.520 ----- RESID 25 (E): -0.672 0.255 ----- -0.126 1.245 -0.285 RESID 26 (E): 1.175 0.163 ----- -0.558 2.467 0.626 RESID 27 (I): 5.929 0.796 ----- -1.777 -1.567 -0.179 RESID 28 (T): 2.460 -0.101 ----- -1.020 -2.503 -0.255 RESID 29 (R): 0.441 -0.455 ----- 0.378 0.461 -0.372 RESID 30 (D): -0.168 -0.127 ----- -0.655 -4.003 0.061 RESID 31 (I): -0.298 -0.432 ----- 0.248 0.930 -0.659 RESID 32 (P): ----- -0.316 ----- 0.514 -0.027 ----- RESID 33 (N): 0.587 -0.028 ----- 0.805 0.460 0.155 RESID 34 (V): -2.464 0.009 ----- 0.736 -0.026 -0.054 RESID 35 (G): -0.516 ----- ----- -0.311 ----- 0.164 RESID 36 (E): -4.726 -0.110 ----- 0.914 0.117 -0.479 RESID 37 (D): -1.821 -0.094 ----- 0.054 0.031 0.052 RESID 38 (A): 0.486 0.133 ----- -0.871 -0.518 -0.029 RESID 39 (L): 4.952 -0.494 ----- 1.004 1.601 -0.262 RESID 40 (R): -3.683 0.095 ----- 0.584 0.960 -0.481 RESID 41 (N): -1.143 0.278 ----- 0.121 0.436 0.572 RESID 42 (L): -3.061 0.354 ----- -2.441 0.235 0.473 RESID 43 (D): -1.871 -0.328 ----- -0.292 -2.174 0.800 RESID 44 (D): -4.859 -0.177 ----- 0.697 -0.167 -0.530 RESID 45 (R): 0.835 0.041 ----- -0.980 0.342 0.215 RESID 46 (G): -5.376 ----- ----- 0.314 ----- -0.073 RESID 47 (V): 2.201 0.121 ----- 2.383 -1.204 0.601 RESID 48 (I): 3.086 0.247 ----- -1.257 2.700 -0.290 RESID 49 (R): -4.682 0.173 ----- 0.401 0.275 -0.123 RESID 50 (I): -0.543 -0.395 ----- 1.431 ----- -0.069 RESID 51 (G): 2.464 ----- ----- 0.002 ----- -0.126 RESID 52 (A): -0.518 -0.338 ----- 1.966 -1.586 -0.103 RESID 53 (E): -1.462 0.508 ----- ----- -0.136 -0.169 RESID 54 (V): -4.846 0.870 ----- -3.869 3.206 0.630 RESID 55 (K): 0.214 0.164 ----- -1.837 1.005 1.010 RESID 56 (D): -4.070 -0.541 ----- 0.733 -0.422 -0.200 RESID 57 (G): 0.337 ----- ----- 0.720 ----- -0.089 RESID 58 (D): -0.509 -0.393 ----- 2.044 0.438 0.481 RESID 59 (L): -3.020 -0.319 ----- 1.413 1.774 0.316 RESID 60 (L): 3.504 0.529 ----- ----- 4.592 0.730 RESID 61 (V): -0.813 0.407 ----- 0.832 1.124 -0.046 RESID 62 (G): 3.413 ----- ----- 1.062 ----- 1.424 RESID 63 (K): 0.188 0.654 ----- 0.444 0.206 0.280 RESID 64 (V): -7.846 0.282 ----- -2.138 1.323 0.608 RESID 65 (T): 1.931 -0.337 ----- 1.187 3.372 0.317 RESID 66 (P): ----- 0.140 ----- 0.992 0.366 ----- RESID 67 (K): 3.067 -0.153 ----- 1.529 -0.953 0.394 RESID 68 (G): 2.122 ----- ----- 1.174 ----- -0.059 RESID 69 (V): -2.404 0.019 ----- -0.950 0.564 -0.242 RESID 70 (T): -2.656 -0.154 ----- -0.974 1.850 -0.272 RESID 71 (E): 0.973 -0.189 ----- 0.456 1.161 0.276 RESID 72 (L): 0.859 -0.020 ----- 0.185 -0.327 0.205 RESID 73 (T): 3.638 -0.051 ----- 0.662 -0.689 0.860 RESID 74 (A): -1.558 0.018 ----- 0.633 -0.261 -0.044 RESID 75 (E): 0.220 -0.048 ----- 0.569 0.101 0.347 RESID 76 (E): 0.665 -0.206 ----- -0.306 1.147 0.289 RESID 77 (R): 1.044 -0.106 ----- 0.052 0.172 -0.073 RESID 78 (L): 3.081 -0.284 ----- 0.076 -0.159 0.138 RESID 79 (L): -0.256 0.121 ----- -1.039 1.251 0.221 RESID 80 (H): -1.955 0.135 ----- -2.378 0.302 0.218 RESID 81 (A): 1.107 -0.056 ----- -0.178 0.513 0.116 RESID 82 (I): -0.624 0.148 ----- -0.417 1.443 0.425 RESID 83 (F): 1.859 0.316 ----- -1.289 0.031 0.128 RESID 84 (G): 3.578 ----- ----- 0.300 ----- 0.041 RESID 85 (E): 4.785 -0.225 ----- 2.967 -1.577 0.712 RESID 86 (K): 0.824 0.192 ----- -0.278 0.132 -0.036 RESID 87 (A): -0.696 -0.184 ----- 1.366 -1.176 0.031 RESID 88 (R): -2.305 0.069 ----- 0.246 0.251 -0.157 RESID 89 (E): -0.324 -0.027 ----- -0.019 -1.669 -0.009 RESID 90 (V): -3.406 0.641 ----- -0.583 2.216 -0.087 RESID 91 (R): -2.906 0.104 ----- ----- 0.880 0.454 RESID 92 (D): -0.978 -0.058 ----- ----- 0.431 0.022 RESID 93 (T): 10.732 0.119 ----- -1.218 -3.210 0.702 RESID 94 (S): -0.965 0.053 ----- 0.857 -0.049 1.087 RESID 95 (L): 6.601 0.155 ----- ----- 0.433 0.574 RESID 96 (R): 6.880 0.510 ----- -1.066 4.034 0.292 RESID 97 (V): -4.996 -0.910 ----- 2.221 -0.982 0.314 RESID 98 (P): ----- 0.033 ----- 0.266 0.686 ----- RESID 99 (H): 2.135 -0.141 ----- 1.706 0.958 0.123 RESID 100 (G): 0.887 ----- ----- 0.294 ----- 0.548 RESID 101 (G): -1.500 ----- ----- 0.089 ----- 0.595 RESID 102 (G): -3.212 ----- ----- 0.560 ----- 0.544 RESID 103 (G): 0.665 ----- ----- 2.715 ----- 0.562 RESID 104 (I): 3.717 0.667 ----- -1.961 -1.757 0.689 RESID 105 (I): -0.356 0.012 ----- -0.767 -0.651 0.621 RESID 106 (H): 5.810 -0.273 ----- 1.585 2.185 1.081 RESID 107 (D): -5.945 0.003 ----- ----- -1.941 0.124 RESID 108 (V): 0.691 0.421 ----- 0.821 1.482 0.019 RESID 109 (K): -1.093 0.076 ----- ----- 2.532 0.527 RESID 110 (V): -0.740 0.299 ----- ----- -0.305 0.161 RESID 111 (F): -0.798 0.198 ----- 0.328 0.385 0.329 RESID 112 (N): 2.657 0.198 ----- 1.103 -0.139 2.158 RESID 113 (R): 5.869 0.061 ----- 0.795 0.860 0.241 RESID 114 (E): -0.615 0.062 ----- -0.421 0.541 0.727 RESID 115 (D): -0.821 0.290 ----- -0.180 0.675 -0.323 RESID 116 (G): -0.492 ----- ----- 0.283 ----- 0.129 RESID 117 (D): -2.728 -0.006 ----- 1.639 0.384 -0.649 RESID 118 (E): -1.691 -0.010 ----- 0.007 -0.942 0.126 RESID 119 (L): 2.478 -0.042 ----- ----- 0.761 -0.157 RESID 120 (P): ----- ----- ----- ----- 1.107 ----- RESID 121 (P): ----- -0.058 ----- 0.169 0.542 ----- RESID 122 (G): 1.000 ----- ----- 0.667 ----- 0.087 RESID 123 (V): -0.160 -0.580 ----- 1.138 -0.769 0.397 RESID 124 (N): 3.443 0.031 ----- 1.161 -1.241 0.384 RESID 125 (Q): 2.918 0.607 ----- 1.002 0.443 0.154 RESID 126 (L): 3.144 0.400 ----- 0.482 1.535 0.633 RESID 127 (V): 1.916 0.557 ----- -0.606 -0.694 0.422 RESID 128 (R): 1.916 0.008 ----- 0.355 -0.478 0.817 RESID 129 (V): 2.447 0.085 ----- -0.136 1.503 0.917 RESID 130 (Y): 1.393 0.381 ----- -0.317 -1.419 -0.011 RESID 131 (I): 1.109 0.136 ----- ----- -1.545 1.143 RESID 132 (V): 2.862 0.096 ----- 0.643 0.977 1.561 RESID 133 (Q): 2.374 0.167 ----- 0.489 1.906 0.696 RESID 134 (K): -1.999 0.598 ----- -0.631 -0.008 -0.019 RESID 135 (R): -0.546 0.045 ----- 0.109 1.152 0.335 RESID 136 (K): 3.957 0.317 ----- -0.098 0.063 0.206 RESID 137 (I): 5.934 0.271 ----- -0.326 0.189 0.272 RESID 138 (S): 1.065 0.231 ----- -0.654 0.360 0.278 RESID 139 (E): -1.578 0.075 ----- 0.413 0.287 0.080 RESID 140 (G): -0.164 ----- ----- 0.608 ----- -0.241 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 130 Average Difference: -0.213 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 150 Average Difference: -0.064 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 123 Average Difference: -0.156 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 121 Average Difference: -0.340 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 130 Average Difference: -0.242 +/- 0.465 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 123.080 -3.955 RESID 4 (V): HA 4.070 4.070 4.490 -0.420 RESID 4 (V): CA 62.500 62.500 61.513 0.987 RESID 4 (V): CB 32.969 32.969 33.006 -0.037 RESID 4 (V): H 7.998 7.998 8.086 -0.088 RESID 5 (Y): N 122.640 122.640 122.540 0.100 RESID 5 (Y): HA 4.674 4.674 4.961 -0.287 RESID 5 (Y): CA 58.281 58.281 56.767 1.514 RESID 5 (Y): CB 38.594 38.594 39.898 -1.304 RESID 5 (Y): H 8.305 8.305 8.047 0.258 RESID 6 (T): N 114.861 114.861 117.190 -2.329 RESID 6 (T): HA 4.548 4.548 4.471 0.077 RESID 6 (T): CA 61.796 61.796 60.567 1.229 RESID 6 (T): CB 70.234 70.234 70.080 0.154 RESID 6 (T): H 8.003 8.003 8.381 -0.378 RESID 7 (S): N 118.140 118.140 118.428 -0.288 RESID 7 (S): HA 4.600 4.600 4.673 -0.073 RESID 7 (S): CA 57.578 57.578 58.074 -0.496 RESID 7 (S): CB 64.609 64.609 63.871 0.738 RESID 7 (S): H 8.487 8.487 8.308 0.179 RESID 8 (I): N 121.375 121.375 120.873 0.502 RESID 8 (I): HA 4.627 4.627 4.148 0.479 RESID 8 (I): CA 60.390 60.390 60.867 -0.477 RESID 8 (I): CB 40.000 40.000 38.626 1.374 RESID 8 (I): H 8.139 8.139 8.295 -0.156 RESID 9 (H): N 125.734 125.734 127.119 -1.385 RESID 9 (H): HA 4.768 4.768 4.658 0.110 RESID 9 (H): CB 32.617 32.617 31.420 1.197 RESID 9 (H): H 8.743 8.743 8.773 -0.030 RESID 10 (I): N 125.875 125.875 122.015 3.860 RESID 10 (I): HA 4.806 4.806 4.367 0.439 RESID 10 (I): CB 39.297 39.297 39.090 0.207 RESID 10 (I): H 8.035 8.035 8.592 -0.557 RESID 11 (E): N 129.438 129.438 127.468 1.970 RESID 11 (E): HA 4.472 4.472 4.488 -0.016 RESID 11 (E): CA 54.062 54.062 54.679 -0.617 RESID 11 (E): CB 32.617 32.617 31.334 1.283 RESID 11 (E): H 8.934 8.934 8.629 0.305 RESID 12 (E): N 123.983 123.983 119.723 4.260 RESID 12 (E): HA 4.752 4.752 4.810 -0.058 RESID 12 (E): CA 54.062 54.062 54.860 -0.798 RESID 12 (E): CB 32.617 32.617 31.128 1.489 RESID 12 (E): H 8.192 8.192 8.369 -0.177 RESID 13 (Y): N 122.826 122.826 124.239 -1.413 RESID 13 (Y): HA 4.741 4.741 4.753 -0.012 RESID 13 (Y): CB 42.812 42.812 41.530 1.282 RESID 13 (Y): H 8.926 8.926 8.107 0.819 RESID 14 (E): N 119.329 119.329 121.889 -2.560 RESID 14 (E): HA 5.647 5.647 4.779 0.868 RESID 14 (E): CA 54.765 54.765 55.121 -0.356 RESID 14 (E): CB 34.375 34.375 32.624 1.751 RESID 14 (E): H 8.716 8.716 8.612 0.104 RESID 15 (S): N 116.172 116.172 120.103 -3.931 RESID 15 (S): HA 4.616 4.616 4.857 -0.241 RESID 15 (S): CA 57.578 57.578 57.979 -0.401 RESID 15 (S): CB 66.015 66.015 64.879 1.136 RESID 15 (S): H 8.922 8.922 8.462 0.460 RESID 16 (E): N 125.172 125.172 123.265 1.907 RESID 16 (E): HA 5.082 5.082 4.935 0.147 RESID 16 (E): CA 54.062 54.062 54.382 -0.320 RESID 16 (E): CB 32.969 32.969 33.097 -0.128 RESID 16 (E): H 8.587 8.587 8.316 0.271 RESID 17 (A): N 124.890 124.890 127.769 -2.879 RESID 17 (A): HA 4.969 4.969 4.407 0.562 RESID 17 (A): CA 50.547 50.547 51.830 -1.283 RESID 17 (A): CB 19.610 19.610 19.259 0.351 RESID 17 (A): H 9.000 9.000 8.300 0.700 RESID 18 (R): N 125.376 125.376 125.470 -0.094 RESID 18 (R): HA 5.175 5.175 5.003 0.172 RESID 18 (R): CA 54.765 54.765 54.830 -0.065 RESID 18 (R): CB 34.375 34.375 31.251 3.124 RESID 18 (R): H 9.624 9.624 7.956 1.668 RESID 19 (D): N 119.828 119.828 123.131 -3.303 RESID 19 (D): HA 4.685 4.685 4.440 0.245 RESID 19 (D): CA 55.117 55.117 54.328 0.789 RESID 19 (D): CB 41.406 41.406 41.184 0.222 RESID 19 (D): H 8.420 8.420 8.490 -0.070 RESID 20 (T): N 112.948 112.948 114.149 -1.201 RESID 20 (T): HA 4.979 4.979 4.364 0.615 RESID 20 (T): CA 60.390 60.390 60.068 0.322 RESID 20 (T): CB 73.046 73.046 69.898 3.148 RESID 20 (T): H 7.602 7.602 8.081 -0.479 RESID 21 (K): HA 4.146 4.146 4.408 -0.262 RESID 21 (K): CA 58.984 58.984 57.747 1.237 RESID 21 (K): CB 32.266 32.266 31.673 0.593 RESID 22 (L): N 117.346 117.346 120.642 -3.296 RESID 22 (L): HA 4.532 4.532 4.483 0.049 RESID 22 (L): CA 54.062 54.062 54.433 -0.371 RESID 22 (L): CB 42.812 42.812 41.882 0.930 RESID 22 (L): H 7.848 7.848 7.383 0.465 RESID 23 (G): N 108.437 108.437 109.539 -1.102 RESID 23 (G): CA 43.516 43.516 44.348 -0.832 RESID 23 (G): H 7.407 7.407 7.370 0.037 RESID 24 (P): HA 4.894 4.894 4.597 0.297 RESID 24 (P): CA 63.906 63.906 62.359 1.547 RESID 24 (P): CB 31.563 31.563 33.313 -1.750 RESID 25 (E): N 118.281 118.281 118.666 -0.385 RESID 25 (E): HA 4.621 4.621 4.358 0.263 RESID 25 (E): CA 56.523 56.523 56.684 -0.162 RESID 25 (E): CB 32.266 32.266 30.885 1.381 RESID 25 (E): H 8.341 8.341 8.918 -0.577 RESID 26 (E): N 119.406 119.406 119.102 0.304 RESID 26 (E): HA 4.710 4.710 4.479 0.231 RESID 26 (E): CA 54.765 54.765 55.694 -0.929 RESID 26 (E): CB 33.672 33.672 30.951 2.721 RESID 26 (E): H 8.336 8.336 7.779 0.557 RESID 27 (I): N 127.472 127.472 121.582 5.890 RESID 27 (I): HA 5.009 5.009 4.272 0.737 RESID 27 (I): CA 60.390 60.390 61.403 -1.013 RESID 27 (I): CB 37.187 37.187 38.972 -1.785 RESID 27 (I): H 8.405 8.405 8.505 -0.100 RESID 28 (T): N 124.387 124.387 120.112 4.275 RESID 28 (T): HA 4.492 4.492 4.634 -0.142 RESID 28 (T): CA 59.687 59.687 60.450 -0.763 RESID 28 (T): CB 68.125 68.125 70.776 -2.651 RESID 28 (T): H 8.191 8.191 8.528 -0.337 RESID 29 (R): N 120.568 120.568 121.168 -0.600 RESID 29 (R): HA 4.202 4.202 4.619 -0.417 RESID 29 (R): CA 55.468 55.468 55.081 0.386 RESID 29 (R): CB 32.266 32.266 31.548 0.718 RESID 29 (R): H 7.995 7.995 8.457 -0.462 RESID 30 (D): N 123.906 123.906 123.883 0.023 RESID 30 (D): HA 4.619 4.619 4.719 -0.100 RESID 30 (D): CA 53.359 53.359 54.020 -0.661 RESID 30 (D): CB 38.594 38.594 42.429 -3.835 RESID 30 (D): H 8.784 8.784 8.790 -0.006 RESID 31 (I): N 123.422 123.422 123.657 -0.235 RESID 31 (I): HA 4.063 4.063 4.481 -0.418 RESID 31 (I): CA 57.578 57.578 57.786 -0.208 RESID 31 (I): CB 40.703 40.703 38.616 2.087 RESID 31 (I): H 7.404 7.404 8.046 -0.642 RESID 32 (P): HA 4.273 4.273 4.545 -0.272 RESID 32 (P): CA 63.554 63.554 62.972 0.582 RESID 32 (P): CB 32.266 32.266 32.467 -0.201 RESID 33 (N): N 114.027 114.027 114.270 -0.243 RESID 33 (N): HA 4.269 4.269 4.340 -0.071 RESID 33 (N): CA 55.117 55.117 53.927 1.190 RESID 33 (N): CB 37.891 37.891 37.273 0.618 RESID 33 (N): H 8.880 8.880 8.623 0.257 RESID 34 (V): N 117.111 117.111 120.952 -3.841 RESID 34 (V): HA 4.249 4.249 4.186 0.063 RESID 34 (V): CA 62.148 62.148 61.968 0.180 RESID 34 (V): CB 33.672 33.672 33.326 0.346 RESID 34 (V): H 7.328 7.328 7.427 -0.099 RESID 35 (G): N 113.600 113.600 111.994 1.606 RESID 35 (G): CA 44.219 44.219 44.570 -0.351 RESID 35 (G): H 8.653 8.653 8.238 0.415 RESID 36 (E): N 118.562 118.562 123.040 -4.478 RESID 36 (E): HA 3.888 3.888 3.948 -0.060 RESID 36 (E): CA 59.687 59.687 59.041 0.646 RESID 36 (E): CB 29.453 29.453 29.363 0.089 RESID 36 (E): H 8.457 8.457 8.751 -0.294 RESID 37 (D): N 118.140 118.140 120.506 -2.366 RESID 37 (D): HA 4.335 4.335 4.484 -0.149 RESID 37 (D): CA 56.875 56.875 56.462 0.413 RESID 37 (D): CB 40.000 40.000 40.013 -0.013 RESID 37 (D): H 8.728 8.728 8.756 -0.028 RESID 38 (A): N 120.752 120.752 119.761 0.991 RESID 38 (A): HA 4.288 4.288 4.455 -0.167 RESID 38 (A): CA 53.359 53.359 54.248 -0.889 RESID 38 (A): CB 18.555 18.555 18.880 -0.325 RESID 38 (A): H 7.642 7.642 7.465 0.177 RESID 39 (L): N 117.015 117.015 112.101 4.914 RESID 39 (L): HA 4.295 4.295 4.717 -0.422 RESID 39 (L): CA 54.765 54.765 54.119 0.646 RESID 39 (L): CB 43.164 43.164 41.685 1.479 RESID 39 (L): H 7.446 7.446 7.154 0.292 RESID 40 (R): N 118.017 118.017 119.076 -1.059 RESID 40 (R): HA 4.064 4.064 4.119 -0.055 RESID 40 (R): CA 59.687 59.687 58.310 1.377 RESID 40 (R): CB 30.508 30.508 30.426 0.082 RESID 40 (R): H 7.079 7.079 7.712 -0.633 RESID 41 (N): N 115.439 115.439 116.463 -1.024 RESID 41 (N): HA 4.996 4.996 4.698 0.298 RESID 41 (N): CA 53.359 53.359 53.354 0.005 RESID 41 (N): CB 39.297 39.297 38.754 0.543 RESID 41 (N): H 9.057 9.057 8.292 0.765 RESID 42 (L): N 118.703 118.703 121.117 -2.414 RESID 42 (L): HA 4.403 4.403 4.127 0.276 RESID 42 (L): CA 54.062 54.062 56.454 -2.392 RESID 42 (L): CB 42.812 42.812 42.553 0.259 RESID 42 (L): H 7.719 7.719 7.896 -0.177 RESID 43 (D): N 122.791 122.791 123.905 -1.114 RESID 43 (D): HA 4.481 4.481 4.769 -0.288 RESID 43 (D): CA 52.656 52.656 53.043 -0.387 RESID 43 (D): CB 39.648 39.648 43.388 -3.740 RESID 43 (D): H 8.933 8.933 7.937 0.996 RESID 44 (D): N 114.917 114.917 119.563 -4.646 RESID 44 (D): HA 4.278 4.278 4.484 -0.206 RESID 44 (D): CA 56.875 56.875 56.175 0.700 RESID 44 (D): CB 40.000 40.000 40.988 -0.988 RESID 44 (D): H 8.281 8.281 8.759 -0.478 RESID 45 (R): N 118.140 118.140 117.468 0.672 RESID 45 (R): HA 4.366 4.366 4.243 0.123 RESID 45 (R): CA 55.117 55.117 56.514 -1.397 RESID 45 (R): CB 30.859 30.859 30.334 0.525 RESID 45 (R): H 8.500 8.500 8.389 0.111 RESID 46 (G): N 101.828 101.828 106.948 -5.120 RESID 46 (G): CA 45.273 45.273 45.055 0.218 RESID 46 (G): H 7.680 7.680 7.837 -0.157 RESID 47 (V): N 119.955 119.955 118.039 1.916 RESID 47 (V): HA 4.406 4.406 4.283 0.123 RESID 47 (V): CA 61.796 61.796 59.566 2.230 RESID 47 (V): CB 33.672 33.672 34.646 -0.974 RESID 47 (V): H 8.007 8.007 7.389 0.618 RESID 48 (I): N 128.406 128.406 125.468 2.938 RESID 48 (I): HA 4.202 4.202 3.965 0.237 RESID 48 (I): CA 59.687 59.687 60.807 -1.120 RESID 48 (I): CB 38.945 38.945 36.553 2.392 RESID 48 (I): H 8.145 8.145 8.247 -0.102 RESID 49 (R): N 123.765 123.765 126.893 -3.128 RESID 49 (R): HA 4.328 4.328 4.254 0.074 RESID 49 (R): CA 56.875 56.875 55.995 0.880 RESID 49 (R): CB 31.563 31.563 31.593 -0.030 RESID 49 (R): H 7.447 7.447 8.112 -0.665 RESID 50 (I): N 121.094 121.094 120.574 0.520 RESID 50 (I): HA 3.414 3.414 3.625 -0.211 RESID 50 (I): CA 64.609 64.609 63.029 1.580 RESID 50 (I): H 8.284 8.284 8.230 0.054 RESID 51 (G): N 115.791 115.791 113.760 2.031 RESID 51 (G): CA 44.922 44.922 44.996 -0.074 RESID 51 (G): H 8.679 8.679 8.910 -0.231 RESID 52 (A): N 122.065 122.065 123.114 -1.049 RESID 52 (A): HA 4.246 4.246 4.561 -0.315 RESID 52 (A): CA 52.656 52.656 50.657 2.000 RESID 52 (A): CB 18.906 18.906 20.400 -1.494 RESID 52 (A): H 7.496 7.496 7.437 0.059 RESID 53 (E): N 121.468 121.468 123.934 -2.466 RESID 53 (E): HA 4.892 4.892 4.179 0.713 RESID 53 (E): CB 30.508 30.508 30.400 0.108 RESID 53 (E): H 8.427 8.427 8.617 -0.190 RESID 54 (V): N 117.437 117.437 125.804 -8.367 RESID 54 (V): HA 4.979 4.979 4.156 0.823 RESID 54 (V): CA 58.632 58.632 60.365 -1.733 RESID 54 (V): CB 35.781 35.781 33.417 2.364 RESID 54 (V): H 9.002 9.002 8.284 0.718 RESID 55 (K): N 123.906 123.906 122.935 0.971 RESID 55 (K): HA 4.698 4.698 4.488 0.210 RESID 55 (K): CA 53.359 53.359 54.603 -1.244 RESID 55 (K): CB 35.781 35.781 34.673 1.108 RESID 55 (K): H 9.244 9.244 7.839 1.405 RESID 56 (D): N 118.562 118.562 121.914 -3.352 RESID 56 (D): HA 3.764 3.764 4.247 -0.483 RESID 56 (D): CA 56.172 56.172 56.065 0.107 RESID 56 (D): CB 40.000 40.000 40.004 -0.004 RESID 56 (D): H 8.176 8.176 8.371 -0.195 RESID 57 (G): N 112.515 112.515 114.075 -1.560 RESID 57 (G): CA 45.625 45.625 45.027 0.598 RESID 57 (G): H 8.841 8.841 8.514 0.327 RESID 58 (D): N 121.375 121.375 122.401 -1.026 RESID 58 (D): HA 4.532 4.532 4.839 -0.307 RESID 58 (D): CA 54.765 54.765 53.326 1.439 RESID 58 (D): CB 41.055 41.055 40.577 0.478 RESID 58 (D): H 8.209 8.209 7.876 0.333 RESID 59 (L): N 119.828 119.828 123.153 -3.325 RESID 59 (L): HA 3.976 3.976 4.201 -0.225 RESID 59 (L): CA 56.875 56.875 55.484 1.391 RESID 59 (L): CB 44.219 44.219 42.743 1.476 RESID 59 (L): H 8.570 8.570 8.006 0.564 RESID 60 (L): N 116.594 116.594 113.327 3.267 RESID 60 (L): HA 4.518 4.518 3.981 0.537 RESID 60 (L): CB 44.922 44.922 40.481 4.441 RESID 60 (L): H 8.816 8.816 7.856 0.960 RESID 61 (V): N 115.656 115.656 116.991 -1.335 RESID 61 (V): HA 4.618 4.618 4.259 0.359 RESID 61 (V): CA 61.093 61.093 61.431 -0.338 RESID 61 (V): CB 36.484 36.484 35.207 1.277 RESID 61 (V): H 7.322 7.322 7.304 0.018 RESID 62 (G): N 117.191 117.191 114.081 3.110 RESID 62 (G): CA 45.625 45.625 44.769 0.856 RESID 62 (G): H 9.563 9.563 8.272 1.291 RESID 63 (K): N 127.584 127.584 126.928 0.656 RESID 63 (K): HA 5.328 5.328 4.665 0.663 RESID 63 (K): CA 56.172 56.172 55.151 1.021 RESID 63 (K): CB 35.078 35.078 34.597 0.481 RESID 63 (K): H 8.712 8.712 7.797 0.915 RESID 64 (V): N 114.383 114.383 122.871 -8.488 RESID 64 (V): HA 5.523 5.523 4.898 0.625 RESID 64 (V): CA 57.578 57.578 60.704 -3.126 RESID 64 (V): CB 35.781 35.781 34.495 1.286 RESID 64 (V): H 8.481 8.481 7.982 0.499 RESID 65 (T): N 118.431 118.431 117.287 1.144 RESID 65 (T): HA 4.602 4.602 4.914 -0.312 RESID 65 (T): CA 59.687 59.687 58.974 0.713 RESID 65 (T): CB 72.343 72.343 69.091 3.252 RESID 65 (T): H 8.637 8.637 8.200 0.437 RESID 66 (P): HA 4.557 4.557 4.412 0.145 RESID 66 (P): CA 63.906 63.906 62.696 1.210 RESID 66 (P): CB 32.969 32.969 32.531 0.438 RESID 67 (K): N 122.359 122.359 120.799 1.560 RESID 67 (K): HA 4.391 4.391 4.515 -0.124 RESID 67 (K): CA 56.172 56.172 54.803 1.369 RESID 67 (K): CB 35.078 35.078 33.886 1.192 RESID 67 (K): H 8.371 8.371 7.823 0.548 RESID 68 (G): N 109.563 109.563 107.046 2.517 RESID 68 (G): CA 44.922 44.922 44.089 0.833 RESID 68 (G): H 8.583 8.583 8.051 0.532 RESID 69 (V): N 118.378 118.378 115.112 3.266 RESID 69 (V): HA 4.032 4.032 4.239 -0.207 RESID 69 (V): CA 63.203 63.203 64.272 -1.069 RESID 69 (V): CB 32.266 32.266 32.360 -0.094 RESID 69 (V): H 8.235 8.235 8.222 0.013 RESID 70 (T): N 114.484 114.484 114.608 -0.124 RESID 70 (T): HA 4.281 4.281 4.280 0.001 RESID 70 (T): CA 62.500 62.500 63.735 -1.235 RESID 70 (T): CB 69.531 69.531 68.877 0.654 RESID 70 (T): H 8.085 8.085 7.777 0.308 RESID 71 (E): N 121.656 121.656 121.194 0.462 RESID 71 (E): HA 4.325 4.325 4.442 -0.117 RESID 71 (E): CA 56.172 56.172 55.752 0.420 RESID 71 (E): CB 30.859 30.859 29.321 1.538 RESID 71 (E): H 8.175 8.175 8.272 -0.097 RESID 72 (L): N 122.219 122.219 120.142 2.077 RESID 72 (L): HA 4.534 4.534 4.425 0.109 RESID 72 (L): CA 54.765 54.765 54.224 0.541 RESID 72 (L): CB 42.812 42.812 42.811 0.001 RESID 72 (L): H 7.770 7.770 7.453 0.317 RESID 73 (T): N 114.407 114.407 109.414 4.993 RESID 73 (T): HA 4.405 4.405 4.532 -0.127 RESID 73 (T): CA 61.093 61.093 60.057 1.036 RESID 73 (T): CB 70.937 70.937 70.640 0.297 RESID 73 (T): H 8.869 8.869 8.050 0.819 RESID 74 (A): N 123.782 123.782 126.055 -2.273 RESID 74 (A): HA 4.026 4.026 4.059 -0.033 RESID 74 (A): CA 55.468 55.468 55.068 0.400 RESID 74 (A): CB 18.203 18.203 18.489 -0.286 RESID 74 (A): H 8.831 8.831 8.748 0.083 RESID 75 (E): N 117.578 117.578 118.174 -0.596 RESID 75 (E): HA 4.043 4.043 4.006 0.037 RESID 75 (E): CA 59.687 59.687 59.496 0.191 RESID 75 (E): CB 29.453 29.453 29.182 0.271 RESID 75 (E): H 8.637 8.637 8.849 -0.212 RESID 76 (E): N 120.042 120.042 117.857 2.185 RESID 76 (E): HA 4.010 4.010 4.102 -0.092 RESID 76 (E): CA 58.281 58.281 58.904 -0.623 RESID 76 (E): CB 30.859 30.859 29.334 1.526 RESID 76 (E): H 7.847 7.847 7.662 0.185 RESID 77 (R): N 119.687 119.687 118.456 1.231 RESID 77 (R): HA 3.975 3.975 4.094 -0.119 RESID 77 (R): CA 58.984 58.984 59.199 -0.215 RESID 77 (R): CB 30.156 30.156 30.348 -0.192 RESID 77 (R): H 8.452 8.452 7.533 0.919 RESID 78 (L): N 120.250 120.250 119.326 0.924 RESID 78 (L): HA 4.210 4.210 4.280 -0.070 RESID 78 (L): CA 56.875 56.875 57.633 -0.758 RESID 78 (L): CB 42.109 42.109 41.343 0.766 RESID 78 (L): H 7.685 7.685 7.842 -0.157 RESID 79 (L): N 119.265 119.265 120.654 -1.389 RESID 79 (L): HA 4.208 4.208 3.998 0.210 RESID 79 (L): CA 56.875 56.875 57.877 -1.002 RESID 79 (L): CB 42.109 42.109 41.408 0.701 RESID 79 (L): H 7.679 7.679 8.267 -0.588 RESID 80 (H): N 118.348 118.348 119.244 -0.896 RESID 80 (H): HA 4.422 4.422 4.285 0.137 RESID 80 (H): CA 57.578 57.578 59.613 -2.035 RESID 80 (H): CB 30.156 30.156 29.868 0.288 RESID 80 (H): H 8.127 8.127 7.740 0.387 RESID 81 (A): N 122.359 122.359 120.443 1.916 RESID 81 (A): HA 4.204 4.204 4.275 -0.071 RESID 81 (A): CA 54.062 54.062 53.904 0.158 RESID 81 (A): CB 18.906 18.906 18.530 0.376 RESID 81 (A): H 7.908 7.908 7.987 -0.079 RESID 82 (I): N 117.705 117.705 118.036 -0.331 RESID 82 (I): HA 3.972 3.972 3.899 0.073 RESID 82 (I): CA 62.500 62.500 63.959 -1.459 RESID 82 (I): CB 38.594 38.594 38.430 0.164 RESID 82 (I): H 7.780 7.780 7.461 0.319 RESID 83 (F): N 120.528 120.528 118.358 2.170 RESID 83 (F): HA 4.633 4.633 4.347 0.286 RESID 83 (F): CA 58.281 58.281 59.304 -1.023 RESID 83 (F): CB 40.000 40.000 39.883 0.117 RESID 83 (F): H 8.227 8.227 8.132 0.095 RESID 84 (G): N 110.328 110.328 106.700 3.628 RESID 84 (G): CA 45.625 45.625 45.311 0.314 RESID 84 (G): H 8.157 8.157 7.853 0.304 RESID 85 (E): N 120.975 120.975 115.591 5.384 RESID 85 (E): HA 4.234 4.234 4.378 -0.144 RESID 85 (E): CA 57.226 57.226 53.853 3.373 RESID 85 (E): CB 30.156 30.156 31.847 -1.691 RESID 85 (E): H 8.374 8.374 7.630 0.744 RESID 86 (K): N 121.202 121.202 121.210 -0.008 RESID 86 (K): HA 4.291 4.291 4.290 0.001 RESID 86 (K): CA 56.172 56.172 57.055 -0.883 RESID 86 (K): CB 32.969 32.969 32.778 0.191 RESID 86 (K): H 8.230 8.230 8.421 -0.191 RESID 87 (A): N 124.596 124.596 126.161 -1.565 RESID 87 (A): HA 4.236 4.236 4.464 -0.228 RESID 87 (A): CA 52.656 52.656 51.526 1.130 RESID 87 (A): CB 19.610 19.610 20.365 -0.755 RESID 87 (A): H 8.179 8.179 8.373 -0.194 RESID 88 (R): N 120.688 120.688 122.928 -2.240 RESID 88 (R): HA 4.344 4.344 4.628 -0.284 RESID 88 (R): CA 56.172 56.172 55.180 0.992 RESID 88 (R): CB 30.859 30.859 31.189 -0.330 RESID 88 (R): H 8.274 8.274 8.337 -0.063 RESID 89 (E): N 124.469 124.469 120.704 3.765 RESID 89 (E): HA 4.575 4.575 4.616 -0.041 RESID 89 (E): CA 55.468 55.468 55.411 0.057 RESID 89 (E): CB 30.156 30.156 31.931 -1.776 RESID 89 (E): H 8.632 8.632 8.443 0.189 RESID 90 (V): N 114.440 114.440 119.035 -4.595 RESID 90 (V): HA 5.047 5.047 4.287 0.760 RESID 90 (V): CA 58.984 58.984 60.358 -1.375 RESID 90 (V): CB 36.484 36.484 34.961 1.523 RESID 90 (V): H 8.246 8.246 8.343 -0.097 RESID 91 (R): N 118.602 118.602 123.786 -5.184 RESID 91 (R): HA 4.771 4.771 4.675 0.096 RESID 91 (R): CB 33.672 33.672 32.564 1.108 RESID 91 (R): H 9.062 9.062 9.183 -0.121 RESID 92 (D): N 121.656 121.656 124.676 -3.020 RESID 92 (D): HA 4.754 4.754 4.797 -0.043 RESID 92 (D): CB 41.406 41.406 41.242 0.164 RESID 92 (D): H 8.770 8.770 8.617 0.153 RESID 93 (T): N 124.654 124.654 112.417 12.237 RESID 93 (T): HA 4.586 4.586 4.423 0.164 RESID 93 (T): CA 60.390 60.390 61.187 -0.797 RESID 93 (T): CB 66.718 66.718 69.294 -2.576 RESID 93 (T): H 9.253 9.253 8.045 1.208 RESID 94 (S): N 117.437 117.437 118.184 -0.747 RESID 94 (S): HA 4.455 4.455 4.354 0.101 RESID 94 (S): CA 60.390 60.390 58.663 1.726 RESID 94 (S): CB 63.906 63.906 63.950 -0.044 RESID 94 (S): H 8.564 8.564 7.638 0.926 RESID 95 (L): N 125.594 125.594 117.256 8.338 RESID 95 (L): HA 4.684 4.684 4.528 0.156 RESID 95 (L): CB 43.516 43.516 42.756 0.760 RESID 95 (L): H 8.964 8.964 8.275 0.688 RESID 96 (R): N 128.669 128.669 121.974 6.695 RESID 96 (R): HA 5.061 5.061 4.475 0.586 RESID 96 (R): CA 54.062 54.062 55.083 -1.021 RESID 96 (R): CB 34.375 34.375 30.431 3.944 RESID 96 (R): H 8.709 8.709 8.476 0.233 RESID 97 (V): N 121.375 121.375 127.056 -5.681 RESID 97 (V): HA 3.386 3.386 4.556 -1.170 RESID 97 (V): CA 61.093 61.093 58.881 2.212 RESID 97 (V): CB 32.266 32.266 33.305 -1.039 RESID 97 (V): H 8.745 8.745 8.511 0.234 RESID 98 (P): HA 4.543 4.543 4.549 -0.006 RESID 98 (P): CA 62.500 62.500 62.386 0.114 RESID 98 (P): CB 32.969 32.969 32.744 0.225 RESID 99 (H): N 118.140 118.140 118.010 0.130 RESID 99 (H): HA 4.272 4.272 4.406 -0.134 RESID 99 (H): CA 58.281 58.281 57.788 0.493 RESID 99 (H): CB 30.156 30.156 30.339 -0.183 RESID 99 (H): H 8.368 8.368 8.459 -0.091 RESID 100 (G): N 116.101 116.101 116.339 -0.238 RESID 100 (G): CA 45.625 45.625 45.567 0.058 RESID 100 (G): H 9.411 9.411 8.828 0.583 RESID 101 (G): N 108.798 108.798 109.865 -1.067 RESID 101 (G): CA 45.625 45.625 45.663 -0.038 RESID 101 (G): H 8.399 8.399 8.092 0.307 RESID 102 (G): N 105.967 105.967 109.504 -3.537 RESID 102 (G): CA 45.625 45.625 45.345 0.280 RESID 102 (G): H 8.310 8.310 8.322 -0.012 RESID 103 (G): N 107.574 107.574 107.246 0.328 RESID 103 (G): CA 46.328 46.328 43.707 2.621 RESID 103 (G): H 8.075 8.075 7.600 0.475 RESID 104 (I): N 122.219 122.219 118.398 3.821 RESID 104 (I): HA 5.075 5.075 4.435 0.640 RESID 104 (I): CA 58.281 58.281 60.105 -1.824 RESID 104 (I): CB 40.703 40.703 42.457 -1.754 RESID 104 (I): H 8.269 8.269 7.639 0.630 RESID 105 (I): N 124.237 124.237 124.840 -0.603 RESID 105 (I): HA 4.312 4.312 4.331 -0.019 RESID 105 (I): CA 60.390 60.390 61.169 -0.779 RESID 105 (I): CB 34.375 34.375 35.175 -0.800 RESID 105 (I): H 8.965 8.965 8.341 0.624 RESID 106 (H): N 135.053 135.053 126.134 8.919 RESID 106 (H): HA 4.506 4.506 4.779 -0.273 RESID 106 (H): CA 57.578 57.578 55.752 1.826 RESID 106 (H): CB 33.672 33.672 31.373 2.299 RESID 106 (H): H 9.604 9.604 8.452 1.152 RESID 107 (D): N 112.528 112.528 118.908 -6.380 RESID 107 (D): HA 4.707 4.707 4.592 0.115 RESID 107 (D): CB 42.812 42.812 43.342 -0.530 RESID 107 (D): H 7.930 7.930 7.149 0.780 RESID 108 (V): N 121.656 121.656 119.667 1.989 RESID 108 (V): HA 5.028 5.028 4.623 0.405 RESID 108 (V): CA 61.796 61.796 60.920 0.876 RESID 108 (V): CB 36.484 36.484 35.427 1.057 RESID 108 (V): H 8.325 8.325 8.198 0.127 RESID 109 (K): N 126.798 126.798 126.549 0.249 RESID 109 (K): HA 4.676 4.676 4.475 0.201 RESID 109 (K): CB 37.187 37.187 35.548 1.639 RESID 109 (K): H 9.417 9.417 8.904 0.513 RESID 110 (V): N 121.892 121.892 122.581 -0.689 RESID 110 (V): HA 4.676 4.676 4.507 0.169 RESID 110 (V): CB 33.672 33.672 33.700 -0.028 RESID 110 (V): H 8.206 8.206 7.966 0.240 RESID 111 (F): N 126.578 126.578 127.817 -1.239 RESID 111 (F): HA 4.995 4.995 4.792 0.203 RESID 111 (F): CA 56.172 56.172 56.318 -0.146 RESID 111 (F): CB 42.109 42.109 41.639 0.470 RESID 111 (F): H 9.459 9.459 9.215 0.244 RESID 112 (N): N 121.797 121.797 120.865 0.932 RESID 112 (N): HA 5.425 5.425 5.235 0.190 RESID 112 (N): CA 52.656 52.656 51.961 0.695 RESID 112 (N): CB 42.109 42.109 42.261 -0.152 RESID 112 (N): H 10.663 10.663 8.329 2.334 RESID 113 (R): N 130.516 130.516 125.954 4.562 RESID 113 (R): HA 4.435 4.435 4.294 0.141 RESID 113 (R): CA 59.687 59.687 59.139 0.548 RESID 113 (R): CB 30.859 30.859 29.960 0.899 RESID 113 (R): H 9.138 9.138 8.886 0.252 RESID 114 (E): N 119.008 119.008 119.051 -0.043 RESID 114 (E): HA 4.142 4.142 4.113 0.029 RESID 114 (E): CA 58.281 58.281 58.716 -0.435 RESID 114 (E): CB 29.453 29.453 28.409 1.044 RESID 114 (E): H 8.924 8.924 8.463 0.461 RESID 115 (D): N 116.593 116.593 118.949 -2.356 RESID 115 (D): HA 4.869 4.869 4.556 0.313 RESID 115 (D): CA 54.062 54.062 54.845 -0.783 RESID 115 (D): CB 42.109 42.109 41.749 0.360 RESID 115 (D): H 7.356 7.356 7.742 -0.386 RESID 116 (G): N 106.689 106.689 108.173 -1.484 RESID 116 (G): CA 44.922 44.922 44.633 0.289 RESID 116 (G): H 7.918 7.918 7.856 0.062 RESID 117 (D): N 119.329 119.329 121.797 -2.468 RESID 117 (D): HA 4.632 4.632 4.716 -0.084 RESID 117 (D): CA 55.468 55.468 53.666 1.802 RESID 117 (D): CB 41.406 41.406 41.230 0.176 RESID 117 (D): H 7.220 7.220 7.881 -0.661 RESID 118 (E): N 123.484 123.484 125.083 -1.599 RESID 118 (E): HA 4.240 4.240 4.287 -0.047 RESID 118 (E): CA 56.875 56.875 56.965 -0.090 RESID 118 (E): CB 29.453 29.453 30.507 -1.054 RESID 118 (E): H 8.626 8.626 8.525 0.101 RESID 119 (L): N 129.139 129.139 124.222 4.917 RESID 119 (L): HA 4.759 4.759 4.719 0.040 RESID 119 (L): CB 44.219 44.219 43.917 0.302 RESID 119 (L): H 8.106 8.106 8.241 -0.135 RESID 120 (P): CB 31.914 31.914 30.782 1.132 RESID 121 (P): HA 4.269 4.269 4.326 -0.057 RESID 121 (P): CA 63.906 63.906 63.731 0.175 RESID 121 (P): CB 31.563 31.563 31.077 0.486 RESID 122 (G): N 112.656 112.656 111.771 0.885 RESID 122 (G): CA 45.625 45.625 44.927 0.698 RESID 122 (G): H 8.827 8.827 8.719 0.108 RESID 123 (V): N 119.406 119.406 119.937 -0.531 RESID 123 (V): HA 4.017 4.017 4.521 -0.504 RESID 123 (V): CA 62.851 62.851 61.652 1.199 RESID 123 (V): CB 32.266 32.266 33.136 -0.870 RESID 123 (V): H 7.845 7.845 7.443 0.402 RESID 124 (N): N 124.609 124.609 120.063 4.546 RESID 124 (N): HA 4.877 4.877 4.889 -0.012 RESID 124 (N): CA 54.765 54.765 53.098 1.667 RESID 124 (N): CB 40.000 40.000 41.169 -1.169 RESID 124 (N): H 9.206 9.206 8.714 0.492 RESID 125 (Q): N 117.959 117.959 115.279 2.680 RESID 125 (Q): HA 5.234 5.234 4.760 0.474 RESID 125 (Q): CA 56.172 56.172 55.209 0.963 RESID 125 (Q): CB 33.672 33.672 33.153 0.519 RESID 125 (Q): H 7.756 7.756 7.537 0.219 RESID 126 (L): N 125.559 125.559 122.474 3.085 RESID 126 (L): HA 5.261 5.261 5.033 0.228 RESID 126 (L): CA 54.765 54.765 54.355 0.410 RESID 126 (L): CB 47.734 47.734 46.176 1.558 RESID 126 (L): H 8.866 8.866 8.468 0.398 RESID 127 (V): N 126.578 126.578 125.044 1.534 RESID 127 (V): HA 5.127 5.127 4.729 0.398 RESID 127 (V): CA 60.390 60.390 61.096 -0.706 RESID 127 (V): CB 35.078 35.078 35.602 -0.525 RESID 127 (V): H 9.367 9.367 9.006 0.361 RESID 128 (R): N 126.578 126.578 125.236 1.342 RESID 128 (R): HA 5.259 5.259 5.267 -0.008 RESID 128 (R): CA 54.765 54.765 54.373 0.392 RESID 128 (R): CB 33.672 33.672 33.868 -0.196 RESID 128 (R): H 9.502 9.502 8.737 0.765 RESID 129 (V): N 123.977 123.977 122.075 1.902 RESID 129 (V): HA 4.489 4.489 4.347 0.142 RESID 129 (V): CA 61.093 61.093 61.696 -0.603 RESID 129 (V): CB 35.078 35.078 33.804 1.274 RESID 129 (V): H 9.051 9.051 8.109 0.942 RESID 130 (Y): N 124.673 124.673 123.300 1.373 RESID 130 (Y): HA 5.419 5.419 5.121 0.298 RESID 130 (Y): CA 56.172 56.172 56.623 -0.451 RESID 130 (Y): CB 39.297 39.297 40.834 -1.537 RESID 130 (Y): H 8.650 8.650 8.425 0.225 RESID 131 (I): N 125.227 125.227 123.779 1.448 RESID 131 (I): HA 4.869 4.869 4.824 0.045 RESID 131 (I): CB 40.000 40.000 40.917 -0.917 RESID 131 (I): H 9.509 9.509 8.955 0.554 RESID 132 (V): N 126.859 126.859 124.784 2.075 RESID 132 (V): HA 4.729 4.729 4.745 -0.016 RESID 132 (V): CA 61.093 61.093 60.834 0.259 RESID 132 (V): CB 33.672 33.672 32.542 1.130 RESID 132 (V): H 9.606 9.606 8.107 1.499 RESID 133 (Q): N 128.406 128.406 128.206 0.200 RESID 133 (Q): HA 4.751 4.751 4.493 0.258 RESID 133 (Q): CA 54.765 54.765 54.709 0.056 RESID 133 (Q): CB 31.563 31.563 29.068 2.495 RESID 133 (Q): H 9.153 9.153 8.413 0.740 RESID 134 (K): N 122.929 122.929 124.055 -1.126 RESID 134 (K): HA 4.725 4.725 4.361 0.364 RESID 134 (K): CA 56.172 56.172 55.285 0.887 RESID 134 (K): CB 33.320 33.320 33.099 0.221 RESID 134 (K): H 8.561 8.561 8.442 0.119 RESID 135 (R): N 123.484 123.484 121.563 1.921 RESID 135 (R): HA 4.503 4.503 4.356 0.147 RESID 135 (R): CA 55.468 55.468 55.721 -0.253 RESID 135 (R): CB 32.266 32.266 30.993 1.273 RESID 135 (R): H 8.596 8.596 8.314 0.282 RESID 136 (K): N 123.906 123.906 119.746 4.160 RESID 136 (K): HA 4.467 4.467 4.571 -0.104 RESID 136 (K): CA 56.172 56.172 55.341 0.831 RESID 136 (K): CB 32.969 32.969 33.133 -0.163 RESID 136 (K): H 8.608 8.608 8.227 0.381 RESID 137 (I): N 123.571 123.571 118.831 4.740 RESID 137 (I): HA 4.184 4.184 4.042 0.142 RESID 137 (I): CA 61.093 61.093 61.843 -0.750 RESID 137 (I): CB 38.594 38.594 38.349 0.246 RESID 137 (I): H 8.353 8.353 8.250 0.103 RESID 138 (S): N 119.547 119.547 118.693 0.854 RESID 138 (S): HA 4.503 4.503 4.529 -0.026 RESID 138 (S): CA 58.281 58.281 58.714 -0.433 RESID 138 (S): CB 63.906 63.906 63.122 0.784 RESID 138 (S): H 8.410 8.410 8.336 0.074 RESID 139 (E): N 123.281 123.281 127.153 -3.872 RESID 139 (E): HA 4.307 4.307 4.406 -0.099 RESID 139 (E): CA 56.875 56.875 56.539 0.336 RESID 139 (E): CB 30.156 30.156 30.790 -0.634 RESID 139 (E): H 8.489 8.489 8.535 -0.046 RESID 140 (G): N 109.792 109.792 114.204 -4.412 RESID 140 (G): CA 45.625 45.625 45.531 0.094 RESID 140 (G): H 8.418 8.418 8.620 -0.202 N HA C CA CB H RESID 5 (Y): 0.100 -0.287 ----- 1.514 -1.304 0.258 RESID 6 (T): -2.329 0.077 ----- 1.229 0.154 -0.378 RESID 7 (S): -0.288 -0.073 ----- -0.496 0.738 0.179 RESID 8 (I): 0.502 0.479 ----- -0.477 1.374 -0.156 RESID 9 (H): -1.385 0.110 ----- ----- 1.197 -0.030 RESID 10 (I): 3.860 0.439 ----- ----- 0.207 -0.557 RESID 11 (E): 1.970 -0.016 ----- -0.617 1.283 0.305 RESID 12 (E): 4.260 -0.058 ----- -0.798 1.489 -0.177 RESID 13 (Y): -1.413 -0.012 ----- ----- 1.282 0.819 RESID 14 (E): -2.560 0.868 ----- -0.356 1.751 0.104 RESID 15 (S): -3.931 -0.241 ----- -0.401 1.136 0.460 RESID 16 (E): 1.907 0.147 ----- -0.320 -0.128 0.271 RESID 17 (A): -2.879 0.562 ----- -1.283 0.351 0.700 RESID 18 (R): -0.094 0.172 ----- -0.065 3.124 1.668 RESID 19 (D): -3.303 0.245 ----- 0.789 0.222 -0.070 RESID 20 (T): -1.201 0.615 ----- 0.322 3.148 -0.479 RESID 21 (K): ----- -0.262 ----- 1.237 0.593 ----- RESID 22 (L): -3.296 0.049 ----- -0.371 0.930 0.465 RESID 23 (G): -1.102 ----- ----- -0.832 ----- 0.037 RESID 24 (P): ----- 0.297 ----- 1.547 -1.750 ----- RESID 25 (E): -0.385 0.263 ----- -0.162 1.381 -0.577 RESID 26 (E): 0.304 0.231 ----- -0.929 2.721 0.557 RESID 27 (I): 5.890 0.737 ----- -1.013 -1.785 -0.100 RESID 28 (T): 4.275 -0.142 ----- -0.763 -2.651 -0.337 RESID 29 (R): -0.600 -0.417 ----- 0.386 0.718 -0.462 RESID 30 (D): 0.023 -0.100 ----- -0.661 -3.835 -0.006 RESID 31 (I): -0.235 -0.418 ----- -0.208 2.087 -0.642 RESID 32 (P): ----- -0.272 ----- 0.582 -0.201 ----- RESID 33 (N): -0.243 -0.071 ----- 1.190 0.618 0.257 RESID 34 (V): -3.841 0.063 ----- 0.180 0.346 -0.099 RESID 35 (G): 1.606 ----- ----- -0.351 ----- 0.415 RESID 36 (E): -4.478 -0.060 ----- 0.646 0.089 -0.294 RESID 37 (D): -2.366 -0.149 ----- 0.413 -0.013 -0.028 RESID 38 (A): 0.991 -0.167 ----- -0.889 -0.325 0.177 RESID 39 (L): 4.914 -0.422 ----- 0.646 1.479 0.292 RESID 40 (R): -1.059 -0.055 ----- 1.377 0.082 -0.633 RESID 41 (N): -1.024 0.298 ----- 0.005 0.543 0.765 RESID 42 (L): -2.414 0.276 ----- -2.392 0.259 -0.177 RESID 43 (D): -1.114 -0.288 ----- -0.387 -3.740 0.996 RESID 44 (D): -4.646 -0.206 ----- 0.700 -0.988 -0.478 RESID 45 (R): 0.672 0.123 ----- -1.397 0.525 0.111 RESID 46 (G): -5.120 ----- ----- 0.218 ----- -0.157 RESID 47 (V): 1.916 0.123 ----- 2.230 -0.974 0.618 RESID 48 (I): 2.938 0.237 ----- -1.120 2.392 -0.102 RESID 49 (R): -3.128 0.074 ----- 0.880 -0.030 -0.665 RESID 50 (I): 0.520 -0.211 ----- 1.580 ----- 0.054 RESID 51 (G): 2.031 ----- ----- -0.074 ----- -0.231 RESID 52 (A): -1.049 -0.315 ----- 2.000 -1.494 0.059 RESID 53 (E): -2.466 0.713 ----- ----- 0.108 -0.190 RESID 54 (V): -8.367 0.823 ----- -1.733 2.364 0.718 RESID 55 (K): 0.971 0.210 ----- -1.244 1.108 1.405 RESID 56 (D): -3.352 -0.483 ----- 0.107 -0.004 -0.195 RESID 57 (G): -1.560 ----- ----- 0.598 ----- 0.327 RESID 58 (D): -1.026 -0.307 ----- 1.439 0.478 0.333 RESID 59 (L): -3.325 -0.225 ----- 1.391 1.476 0.564 RESID 60 (L): 3.267 0.537 ----- ----- 4.441 0.960 RESID 61 (V): -1.335 0.359 ----- -0.338 1.277 0.018 RESID 62 (G): 3.110 ----- ----- 0.856 ----- 1.291 RESID 63 (K): 0.656 0.663 ----- 1.021 0.481 0.915 RESID 64 (V): -8.488 0.625 ----- -3.126 1.286 0.499 RESID 65 (T): 1.144 -0.312 ----- 0.713 3.252 0.437 RESID 66 (P): ----- 0.145 ----- 1.210 0.438 ----- RESID 67 (K): 1.560 -0.124 ----- 1.369 1.192 0.548 RESID 68 (G): 2.517 ----- ----- 0.833 ----- 0.532 RESID 69 (V): 3.266 -0.207 ----- -1.069 -0.094 0.013 RESID 70 (T): -0.124 0.001 ----- -1.235 0.654 0.308 RESID 71 (E): 0.462 -0.117 ----- 0.420 1.538 -0.097 RESID 72 (L): 2.077 0.109 ----- 0.541 0.001 0.317 RESID 73 (T): 4.993 -0.127 ----- 1.036 0.297 0.819 RESID 74 (A): -2.273 -0.033 ----- 0.400 -0.286 0.083 RESID 75 (E): -0.596 0.037 ----- 0.191 0.271 -0.212 RESID 76 (E): 2.185 -0.092 ----- -0.623 1.526 0.185 RESID 77 (R): 1.231 -0.119 ----- -0.215 -0.192 0.919 RESID 78 (L): 0.924 -0.070 ----- -0.758 0.766 -0.157 RESID 79 (L): -1.389 0.210 ----- -1.002 0.701 -0.588 RESID 80 (H): -0.896 0.137 ----- -2.035 0.288 0.387 RESID 81 (A): 1.916 -0.071 ----- 0.158 0.376 -0.079 RESID 82 (I): -0.331 0.073 ----- -1.459 0.164 0.319 RESID 83 (F): 2.170 0.286 ----- -1.023 0.117 0.095 RESID 84 (G): 3.628 ----- ----- 0.314 ----- 0.304 RESID 85 (E): 5.384 -0.144 ----- 3.373 -1.691 0.744 RESID 86 (K): -0.008 0.001 ----- -0.883 0.191 -0.191 RESID 87 (A): -1.565 -0.228 ----- 1.130 -0.755 -0.194 RESID 88 (R): -2.240 -0.284 ----- 0.992 -0.330 -0.063 RESID 89 (E): 3.765 -0.041 ----- 0.057 -1.776 0.189 RESID 90 (V): -4.595 0.760 ----- -1.375 1.523 -0.097 RESID 91 (R): -5.184 0.096 ----- ----- 1.108 -0.121 RESID 92 (D): -3.020 -0.043 ----- ----- 0.164 0.153 RESID 93 (T): 12.237 0.164 ----- -0.797 -2.576 1.208 RESID 94 (S): -0.747 0.101 ----- 1.726 -0.044 0.926 RESID 95 (L): 8.338 0.156 ----- ----- 0.760 0.688 RESID 96 (R): 6.695 0.586 ----- -1.021 3.944 0.233 RESID 97 (V): -5.681 -1.170 ----- 2.212 -1.039 0.234 RESID 98 (P): ----- -0.006 ----- 0.114 0.225 ----- RESID 99 (H): 0.130 -0.134 ----- 0.493 -0.183 -0.091 RESID 100 (G): -0.238 ----- ----- 0.058 ----- 0.583 RESID 101 (G): -1.067 ----- ----- -0.038 ----- 0.307 RESID 102 (G): -3.537 ----- ----- 0.280 ----- -0.012 RESID 103 (G): 0.328 ----- ----- 2.621 ----- 0.475 RESID 104 (I): 3.821 0.640 ----- -1.824 -1.754 0.630 RESID 105 (I): -0.603 -0.019 ----- -0.779 -0.800 0.624 RESID 106 (H): 8.919 -0.273 ----- 1.826 2.299 1.152 RESID 107 (D): -6.380 0.115 ----- ----- -0.530 0.780 RESID 108 (V): 1.989 0.405 ----- 0.876 1.057 0.127 RESID 109 (K): 0.249 0.201 ----- ----- 1.639 0.513 RESID 110 (V): -0.689 0.169 ----- ----- -0.028 0.240 RESID 111 (F): -1.239 0.203 ----- -0.146 0.470 0.244 RESID 112 (N): 0.932 0.190 ----- 0.695 -0.152 2.334 RESID 113 (R): 4.562 0.141 ----- 0.548 0.899 0.252 RESID 114 (E): -0.043 0.029 ----- -0.435 1.044 0.461 RESID 115 (D): -2.356 0.313 ----- -0.783 0.360 -0.386 RESID 116 (G): -1.484 ----- ----- 0.289 ----- 0.062 RESID 117 (D): -2.468 -0.084 ----- 1.802 0.176 -0.661 RESID 118 (E): -1.599 -0.047 ----- -0.090 -1.054 0.101 RESID 119 (L): 4.917 0.040 ----- ----- 0.302 -0.135 RESID 120 (P): ----- ----- ----- ----- 1.132 ----- RESID 121 (P): ----- -0.057 ----- 0.175 0.486 ----- RESID 122 (G): 0.885 ----- ----- 0.698 ----- 0.108 RESID 123 (V): -0.531 -0.504 ----- 1.199 -0.870 0.402 RESID 124 (N): 4.546 -0.012 ----- 1.667 -1.169 0.492 RESID 125 (Q): 2.680 0.474 ----- 0.963 0.519 0.219 RESID 126 (L): 3.085 0.228 ----- 0.410 1.558 0.398 RESID 127 (V): 1.534 0.398 ----- -0.706 -0.525 0.361 RESID 128 (R): 1.342 -0.008 ----- 0.392 -0.196 0.765 RESID 129 (V): 1.902 0.142 ----- -0.603 1.274 0.942 RESID 130 (Y): 1.373 0.298 ----- -0.451 -1.537 0.225 RESID 131 (I): 1.448 0.045 ----- ----- -0.917 0.554 RESID 132 (V): 2.075 -0.016 ----- 0.259 1.130 1.499 RESID 133 (Q): 0.200 0.258 ----- 0.056 2.495 0.740 RESID 134 (K): -1.126 0.364 ----- 0.887 0.221 0.119 RESID 135 (R): 1.921 0.147 ----- -0.253 1.273 0.282 RESID 136 (K): 4.160 -0.104 ----- 0.831 -0.163 0.381 RESID 137 (I): 4.740 0.142 ----- -0.750 0.246 0.103 RESID 138 (S): 0.854 -0.026 ----- -0.433 0.784 0.074 RESID 139 (E): -3.872 -0.099 ----- 0.336 -0.634 -0.046 RESID 140 (G): -4.412 ----- ----- 0.094 ----- -0.202 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 130 Average Difference: -0.155 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 150 Average Difference: -0.054 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 123 Average Difference: -0.136 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 121 Average Difference: -0.376 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 130 Average Difference: -0.247 +/- 0.498 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 120.933 -1.808 RESID 4 (V): HA 4.070 4.070 4.435 -0.365 RESID 4 (V): CA 62.500 62.500 61.604 0.896 RESID 4 (V): CB 32.969 32.969 32.985 -0.016 RESID 4 (V): H 7.998 7.998 8.205 -0.207 RESID 5 (Y): N 122.640 122.640 122.040 0.600 RESID 5 (Y): HA 4.674 4.674 4.962 -0.288 RESID 5 (Y): CA 58.281 58.281 56.813 1.468 RESID 5 (Y): CB 38.594 38.594 39.855 -1.261 RESID 5 (Y): H 8.305 8.305 7.784 0.521 RESID 6 (T): N 114.861 114.861 115.442 -0.581 RESID 6 (T): HA 4.548 4.548 4.543 0.005 RESID 6 (T): CA 61.796 61.796 60.953 0.843 RESID 6 (T): CB 70.234 70.234 70.391 -0.157 RESID 6 (T): H 8.003 8.003 8.389 -0.386 RESID 7 (S): N 118.140 118.140 119.677 -1.537 RESID 7 (S): HA 4.600 4.600 4.708 -0.108 RESID 7 (S): CA 57.578 57.578 57.500 0.078 RESID 7 (S): CB 64.609 64.609 64.337 0.272 RESID 7 (S): H 8.487 8.487 8.312 0.175 RESID 8 (I): N 121.375 121.375 121.840 -0.465 RESID 8 (I): HA 4.627 4.627 4.096 0.531 RESID 8 (I): CA 60.390 60.390 61.796 -1.406 RESID 8 (I): CB 40.000 40.000 38.075 1.925 RESID 8 (I): H 8.139 8.139 8.078 0.061 RESID 9 (H): N 125.734 125.734 125.386 0.348 RESID 9 (H): HA 4.768 4.768 4.696 0.072 RESID 9 (H): CB 32.617 32.617 31.990 0.627 RESID 9 (H): H 8.743 8.743 8.684 0.059 RESID 10 (I): N 125.875 125.875 122.092 3.783 RESID 10 (I): HA 4.806 4.806 4.552 0.254 RESID 10 (I): CB 39.297 39.297 38.607 0.690 RESID 10 (I): H 8.035 8.035 8.342 -0.307 RESID 11 (E): N 129.438 129.438 127.607 1.831 RESID 11 (E): HA 4.472 4.472 4.373 0.099 RESID 11 (E): CA 54.062 54.062 55.652 -1.590 RESID 11 (E): CB 32.617 32.617 31.638 0.979 RESID 11 (E): H 8.934 8.934 8.806 0.128 RESID 12 (E): N 123.983 123.983 121.667 2.316 RESID 12 (E): HA 4.752 4.752 4.679 0.073 RESID 12 (E): CA 54.062 54.062 55.410 -1.348 RESID 12 (E): CB 32.617 32.617 31.452 1.165 RESID 12 (E): H 8.192 8.192 8.282 -0.090 RESID 13 (Y): N 122.826 122.826 124.867 -2.041 RESID 13 (Y): HA 4.741 4.741 4.682 0.059 RESID 13 (Y): CB 42.812 42.812 41.667 1.145 RESID 13 (Y): H 8.926 8.926 8.146 0.780 RESID 14 (E): N 119.329 119.329 121.308 -1.979 RESID 14 (E): HA 5.647 5.647 4.785 0.862 RESID 14 (E): CA 54.765 54.765 55.199 -0.434 RESID 14 (E): CB 34.375 34.375 32.939 1.436 RESID 14 (E): H 8.716 8.716 8.643 0.073 RESID 15 (S): N 116.172 116.172 116.514 -0.342 RESID 15 (S): HA 4.616 4.616 4.798 -0.182 RESID 15 (S): CA 57.578 57.578 58.351 -0.773 RESID 15 (S): CB 66.015 66.015 65.189 0.826 RESID 15 (S): H 8.922 8.922 8.216 0.706 RESID 16 (E): N 125.172 125.172 123.262 1.910 RESID 16 (E): HA 5.082 5.082 4.883 0.199 RESID 16 (E): CA 54.062 54.062 54.773 -0.711 RESID 16 (E): CB 32.969 32.969 32.959 0.010 RESID 16 (E): H 8.587 8.587 8.465 0.122 RESID 17 (A): N 124.890 124.890 127.801 -2.911 RESID 17 (A): HA 4.969 4.969 4.417 0.552 RESID 17 (A): CA 50.547 50.547 51.720 -1.173 RESID 17 (A): CB 19.610 19.610 18.959 0.651 RESID 17 (A): H 9.000 9.000 8.493 0.507 RESID 18 (R): N 125.376 125.376 124.855 0.521 RESID 18 (R): HA 5.175 5.175 5.000 0.175 RESID 18 (R): CA 54.765 54.765 55.100 -0.335 RESID 18 (R): CB 34.375 34.375 31.432 2.943 RESID 18 (R): H 9.624 9.624 7.977 1.647 RESID 19 (D): N 119.828 119.828 123.518 -3.690 RESID 19 (D): HA 4.685 4.685 4.534 0.151 RESID 19 (D): CA 55.117 55.117 54.343 0.774 RESID 19 (D): CB 41.406 41.406 41.194 0.212 RESID 19 (D): H 8.420 8.420 8.556 -0.136 RESID 20 (T): N 112.948 112.948 114.251 -1.303 RESID 20 (T): HA 4.979 4.979 4.321 0.658 RESID 20 (T): CA 60.390 60.390 61.048 -0.658 RESID 20 (T): CB 73.046 73.046 70.231 2.815 RESID 20 (T): H 7.602 7.602 8.152 -0.550 RESID 21 (K): HA 4.146 4.146 4.323 -0.177 RESID 21 (K): CA 58.984 58.984 57.294 1.690 RESID 21 (K): CB 32.266 32.266 31.563 0.703 RESID 22 (L): N 117.346 117.346 120.234 -2.888 RESID 22 (L): HA 4.532 4.532 4.420 0.112 RESID 22 (L): CA 54.062 54.062 54.504 -0.442 RESID 22 (L): CB 42.812 42.812 41.796 1.016 RESID 22 (L): H 7.848 7.848 7.382 0.466 RESID 23 (G): N 108.437 108.437 109.511 -1.074 RESID 23 (G): CA 43.516 43.516 44.419 -0.902 RESID 23 (G): H 7.407 7.407 7.399 0.008 RESID 24 (P): HA 4.894 4.894 4.568 0.326 RESID 24 (P): CA 63.906 63.906 62.731 1.175 RESID 24 (P): CB 31.563 31.563 32.877 -1.314 RESID 25 (E): N 118.281 118.281 118.302 -0.021 RESID 25 (E): HA 4.621 4.621 4.385 0.236 RESID 25 (E): CA 56.523 56.523 56.519 0.004 RESID 25 (E): CB 32.266 32.266 30.631 1.635 RESID 25 (E): H 8.341 8.341 8.578 -0.237 RESID 26 (E): N 119.406 119.406 120.314 -0.908 RESID 26 (E): HA 4.710 4.710 4.463 0.247 RESID 26 (E): CA 54.765 54.765 55.763 -0.998 RESID 26 (E): CB 33.672 33.672 30.931 2.741 RESID 26 (E): H 8.336 8.336 7.818 0.518 RESID 27 (I): N 127.472 127.472 123.083 4.389 RESID 27 (I): HA 5.009 5.009 4.135 0.874 RESID 27 (I): CA 60.390 60.390 61.745 -1.355 RESID 27 (I): CB 37.187 37.187 38.765 -1.578 RESID 27 (I): H 8.405 8.405 8.401 0.004 RESID 28 (T): N 124.387 124.387 119.692 4.695 RESID 28 (T): HA 4.492 4.492 4.603 -0.111 RESID 28 (T): CA 59.687 59.687 60.815 -1.128 RESID 28 (T): CB 68.125 68.125 71.012 -2.887 RESID 28 (T): H 8.191 8.191 8.375 -0.184 RESID 29 (R): N 120.568 120.568 121.197 -0.629 RESID 29 (R): HA 4.202 4.202 4.711 -0.509 RESID 29 (R): CA 55.468 55.468 54.821 0.647 RESID 29 (R): CB 32.266 32.266 31.676 0.590 RESID 29 (R): H 7.995 7.995 8.376 -0.381 RESID 30 (D): N 123.906 123.906 123.277 0.629 RESID 30 (D): HA 4.619 4.619 4.723 -0.104 RESID 30 (D): CA 53.359 53.359 53.900 -0.541 RESID 30 (D): CB 38.594 38.594 42.475 -3.881 RESID 30 (D): H 8.784 8.784 8.743 0.041 RESID 31 (I): N 123.422 123.422 123.670 -0.248 RESID 31 (I): HA 4.063 4.063 4.540 -0.477 RESID 31 (I): CA 57.578 57.578 56.773 0.805 RESID 31 (I): CB 40.703 40.703 36.782 3.921 RESID 31 (I): H 7.404 7.404 8.089 -0.685 RESID 32 (P): HA 4.273 4.273 4.466 -0.193 RESID 32 (P): CA 63.554 63.554 63.051 0.503 RESID 32 (P): CB 32.266 32.266 32.226 0.040 RESID 33 (N): N 114.027 114.027 117.109 -3.082 RESID 33 (N): HA 4.269 4.269 4.440 -0.171 RESID 33 (N): CA 55.117 55.117 53.741 1.376 RESID 33 (N): CB 37.891 37.891 37.257 0.634 RESID 33 (N): H 8.880 8.880 8.576 0.304 RESID 34 (V): N 117.111 117.111 119.798 -2.687 RESID 34 (V): HA 4.249 4.249 4.301 -0.052 RESID 34 (V): CA 62.148 62.148 61.454 0.694 RESID 34 (V): CB 33.672 33.672 33.505 0.167 RESID 34 (V): H 7.328 7.328 7.683 -0.355 RESID 35 (G): N 113.600 113.600 111.421 2.179 RESID 35 (G): CA 44.219 44.219 44.320 -0.101 RESID 35 (G): H 8.653 8.653 8.317 0.336 RESID 36 (E): N 118.562 118.562 122.054 -3.492 RESID 36 (E): HA 3.888 3.888 3.931 -0.043 RESID 36 (E): CA 59.687 59.687 59.944 -0.257 RESID 36 (E): CB 29.453 29.453 29.709 -0.256 RESID 36 (E): H 8.457 8.457 8.811 -0.354 RESID 37 (D): N 118.140 118.140 118.366 -0.226 RESID 37 (D): HA 4.335 4.335 4.448 -0.113 RESID 37 (D): CA 56.875 56.875 56.686 0.189 RESID 37 (D): CB 40.000 40.000 40.544 -0.544 RESID 37 (D): H 8.728 8.728 8.641 0.087 RESID 38 (A): N 120.752 120.752 121.409 -0.657 RESID 38 (A): HA 4.288 4.288 4.173 0.115 RESID 38 (A): CA 53.359 53.359 54.240 -0.881 RESID 38 (A): CB 18.555 18.555 18.973 -0.418 RESID 38 (A): H 7.642 7.642 7.707 -0.065 RESID 39 (L): N 117.015 117.015 112.285 4.730 RESID 39 (L): HA 4.295 4.295 4.740 -0.445 RESID 39 (L): CA 54.765 54.765 54.041 0.724 RESID 39 (L): CB 43.164 43.164 41.671 1.493 RESID 39 (L): H 7.446 7.446 7.240 0.206 RESID 40 (R): N 118.017 118.017 119.479 -1.462 RESID 40 (R): HA 4.064 4.064 4.099 -0.035 RESID 40 (R): CA 59.687 59.687 58.612 1.075 RESID 40 (R): CB 30.508 30.508 30.357 0.151 RESID 40 (R): H 7.079 7.079 7.688 -0.609 RESID 41 (N): N 115.439 115.439 116.718 -1.279 RESID 41 (N): HA 4.996 4.996 4.722 0.274 RESID 41 (N): CA 53.359 53.359 53.727 -0.368 RESID 41 (N): CB 39.297 39.297 39.054 0.243 RESID 41 (N): H 9.057 9.057 8.300 0.757 RESID 42 (L): N 118.703 118.703 120.265 -1.562 RESID 42 (L): HA 4.403 4.403 4.139 0.264 RESID 42 (L): CA 54.062 54.062 56.520 -2.458 RESID 42 (L): CB 42.812 42.812 42.857 -0.045 RESID 42 (L): H 7.719 7.719 7.732 -0.013 RESID 43 (D): N 122.791 122.791 124.394 -1.603 RESID 43 (D): HA 4.481 4.481 4.812 -0.331 RESID 43 (D): CA 52.656 52.656 53.076 -0.420 RESID 43 (D): CB 39.648 39.648 42.212 -2.564 RESID 43 (D): H 8.933 8.933 7.860 1.073 RESID 44 (D): N 114.917 114.917 118.819 -3.902 RESID 44 (D): HA 4.278 4.278 4.426 -0.148 RESID 44 (D): CA 56.875 56.875 56.246 0.629 RESID 44 (D): CB 40.000 40.000 40.833 -0.833 RESID 44 (D): H 8.281 8.281 8.680 -0.399 RESID 45 (R): N 118.140 118.140 116.233 1.907 RESID 45 (R): HA 4.366 4.366 4.250 0.116 RESID 45 (R): CA 55.117 55.117 56.215 -1.097 RESID 45 (R): CB 30.859 30.859 30.293 0.566 RESID 45 (R): H 8.500 8.500 8.226 0.274 RESID 46 (G): N 101.828 101.828 107.105 -5.277 RESID 46 (G): CA 45.273 45.273 45.143 0.130 RESID 46 (G): H 7.680 7.680 7.805 -0.125 RESID 47 (V): N 119.955 119.955 119.372 0.583 RESID 47 (V): HA 4.406 4.406 4.351 0.055 RESID 47 (V): CA 61.796 61.796 59.112 2.684 RESID 47 (V): CB 33.672 33.672 34.116 -0.444 RESID 47 (V): H 8.007 8.007 7.349 0.658 RESID 48 (I): N 128.406 128.406 127.342 1.064 RESID 48 (I): HA 4.202 4.202 3.976 0.226 RESID 48 (I): CA 59.687 59.687 61.127 -1.440 RESID 48 (I): CB 38.945 38.945 36.463 2.482 RESID 48 (I): H 8.145 8.145 8.193 -0.048 RESID 49 (R): N 123.765 123.765 126.412 -2.647 RESID 49 (R): HA 4.328 4.328 4.270 0.058 RESID 49 (R): CA 56.875 56.875 55.927 0.948 RESID 49 (R): CB 31.563 31.563 31.641 -0.078 RESID 49 (R): H 7.447 7.447 8.101 -0.654 RESID 50 (I): N 121.094 121.094 120.571 0.523 RESID 50 (I): HA 3.414 3.414 3.705 -0.291 RESID 50 (I): CA 64.609 64.609 61.758 2.851 RESID 50 (I): H 8.284 8.284 8.173 0.111 RESID 51 (G): N 115.791 115.791 113.242 2.549 RESID 51 (G): CA 44.922 44.922 45.189 -0.267 RESID 51 (G): H 8.679 8.679 8.869 -0.190 RESID 52 (A): N 122.065 122.065 122.979 -0.914 RESID 52 (A): HA 4.246 4.246 4.587 -0.341 RESID 52 (A): CA 52.656 52.656 50.751 1.905 RESID 52 (A): CB 18.906 18.906 20.316 -1.410 RESID 52 (A): H 7.496 7.496 7.531 -0.035 RESID 53 (E): N 121.468 121.468 123.415 -1.947 RESID 53 (E): HA 4.892 4.892 4.177 0.715 RESID 53 (E): CB 30.508 30.508 30.303 0.205 RESID 53 (E): H 8.427 8.427 8.624 -0.197 RESID 54 (V): N 117.437 117.437 124.597 -7.160 RESID 54 (V): HA 4.979 4.979 4.078 0.901 RESID 54 (V): CA 58.632 58.632 60.718 -2.087 RESID 54 (V): CB 35.781 35.781 33.265 2.516 RESID 54 (V): H 9.002 9.002 8.129 0.873 RESID 55 (K): N 123.906 123.906 123.221 0.685 RESID 55 (K): HA 4.698 4.698 4.417 0.281 RESID 55 (K): CA 53.359 53.359 54.653 -1.294 RESID 55 (K): CB 35.781 35.781 34.418 1.363 RESID 55 (K): H 9.244 9.244 7.776 1.468 RESID 56 (D): N 118.562 118.562 121.198 -2.636 RESID 56 (D): HA 3.764 3.764 4.377 -0.613 RESID 56 (D): CA 56.172 56.172 56.777 -0.605 RESID 56 (D): CB 40.000 40.000 40.944 -0.944 RESID 56 (D): H 8.176 8.176 8.764 -0.588 RESID 57 (G): N 112.515 112.515 112.890 -0.375 RESID 57 (G): CA 45.625 45.625 45.359 0.266 RESID 57 (G): H 8.841 8.841 8.759 0.082 RESID 58 (D): N 121.375 121.375 121.746 -0.371 RESID 58 (D): HA 4.532 4.532 4.877 -0.345 RESID 58 (D): CA 54.765 54.765 52.342 2.423 RESID 58 (D): CB 41.055 41.055 40.425 0.631 RESID 58 (D): H 8.209 8.209 7.837 0.372 RESID 59 (L): N 119.828 119.828 122.999 -3.171 RESID 59 (L): HA 3.976 3.976 4.182 -0.206 RESID 59 (L): CA 56.875 56.875 55.865 1.010 RESID 59 (L): CB 44.219 44.219 42.566 1.653 RESID 59 (L): H 8.570 8.570 8.150 0.420 RESID 60 (L): N 116.594 116.594 113.088 3.506 RESID 60 (L): HA 4.518 4.518 3.942 0.576 RESID 60 (L): CB 44.922 44.922 39.712 5.210 RESID 60 (L): H 8.816 8.816 7.740 1.076 RESID 61 (V): N 115.656 115.656 116.681 -1.025 RESID 61 (V): HA 4.618 4.618 4.238 0.380 RESID 61 (V): CA 61.093 61.093 61.016 0.077 RESID 61 (V): CB 36.484 36.484 35.655 0.829 RESID 61 (V): H 7.322 7.322 7.406 -0.084 RESID 62 (G): N 117.191 117.191 112.993 4.198 RESID 62 (G): CA 45.625 45.625 44.538 1.087 RESID 62 (G): H 9.563 9.563 8.450 1.113 RESID 63 (K): N 127.584 127.584 127.708 -0.124 RESID 63 (K): HA 5.328 5.328 4.756 0.572 RESID 63 (K): CA 56.172 56.172 55.759 0.413 RESID 63 (K): CB 35.078 35.078 35.721 -0.643 RESID 63 (K): H 8.712 8.712 8.001 0.711 RESID 64 (V): N 114.383 114.383 119.767 -5.384 RESID 64 (V): HA 5.523 5.523 4.877 0.646 RESID 64 (V): CA 57.578 57.578 60.313 -2.735 RESID 64 (V): CB 35.781 35.781 35.888 -0.107 RESID 64 (V): H 8.481 8.481 7.940 0.541 RESID 65 (T): N 118.431 118.431 111.827 6.604 RESID 65 (T): HA 4.602 4.602 4.892 -0.290 RESID 65 (T): CA 59.687 59.687 58.932 0.755 RESID 65 (T): CB 72.343 72.343 70.090 2.253 RESID 65 (T): H 8.637 8.637 7.967 0.670 RESID 66 (P): HA 4.557 4.557 4.504 0.053 RESID 66 (P): CA 63.906 63.906 62.587 1.319 RESID 66 (P): CB 32.969 32.969 32.314 0.655 RESID 67 (K): N 122.359 122.359 123.237 -0.878 RESID 67 (K): HA 4.391 4.391 4.461 -0.070 RESID 67 (K): CA 56.172 56.172 55.228 0.944 RESID 67 (K): CB 35.078 35.078 33.899 1.179 RESID 67 (K): H 8.371 8.371 8.726 -0.355 RESID 68 (G): N 109.563 109.563 106.755 2.808 RESID 68 (G): CA 44.922 44.922 44.134 0.788 RESID 68 (G): H 8.583 8.583 8.223 0.360 RESID 69 (V): N 118.378 118.378 118.561 -0.183 RESID 69 (V): HA 4.032 4.032 4.068 -0.036 RESID 69 (V): CA 63.203 63.203 64.466 -1.263 RESID 69 (V): CB 32.266 32.266 32.439 -0.173 RESID 69 (V): H 8.235 8.235 8.476 -0.241 RESID 70 (T): N 114.484 114.484 116.892 -2.408 RESID 70 (T): HA 4.281 4.281 4.136 0.145 RESID 70 (T): CA 62.500 62.500 64.802 -2.302 RESID 70 (T): CB 69.531 69.531 68.862 0.669 RESID 70 (T): H 8.085 8.085 7.967 0.118 RESID 71 (E): N 121.656 121.656 120.135 1.521 RESID 71 (E): HA 4.325 4.325 4.504 -0.179 RESID 71 (E): CA 56.172 56.172 55.701 0.471 RESID 71 (E): CB 30.859 30.859 28.646 2.213 RESID 71 (E): H 8.175 8.175 8.288 -0.113 RESID 72 (L): N 122.219 122.219 121.193 1.026 RESID 72 (L): HA 4.534 4.534 4.537 -0.003 RESID 72 (L): CA 54.765 54.765 53.492 1.273 RESID 72 (L): CB 42.812 42.812 44.747 -1.935 RESID 72 (L): H 7.770 7.770 7.576 0.194 RESID 73 (T): N 114.407 114.407 111.080 3.327 RESID 73 (T): HA 4.405 4.405 4.495 -0.090 RESID 73 (T): CA 61.093 61.093 59.999 1.093 RESID 73 (T): CB 70.937 70.937 70.960 -0.023 RESID 73 (T): H 8.869 8.869 8.041 0.828 RESID 74 (A): N 123.782 123.782 125.771 -1.989 RESID 74 (A): HA 4.026 4.026 4.051 -0.025 RESID 74 (A): CA 55.468 55.468 54.772 0.696 RESID 74 (A): CB 18.203 18.203 18.479 -0.276 RESID 74 (A): H 8.831 8.831 8.836 -0.005 RESID 75 (E): N 117.578 117.578 118.307 -0.729 RESID 75 (E): HA 4.043 4.043 4.032 0.011 RESID 75 (E): CA 59.687 59.687 59.665 0.022 RESID 75 (E): CB 29.453 29.453 29.221 0.232 RESID 75 (E): H 8.637 8.637 8.795 -0.158 RESID 76 (E): N 120.042 120.042 117.459 2.583 RESID 76 (E): HA 4.010 4.010 4.106 -0.096 RESID 76 (E): CA 58.281 58.281 58.747 -0.466 RESID 76 (E): CB 30.859 30.859 29.247 1.612 RESID 76 (E): H 7.847 7.847 7.692 0.155 RESID 77 (R): N 119.687 119.687 118.585 1.102 RESID 77 (R): HA 3.975 3.975 4.173 -0.198 RESID 77 (R): CA 58.984 58.984 58.756 0.228 RESID 77 (R): CB 30.156 30.156 30.262 -0.107 RESID 77 (R): H 8.452 8.452 7.423 1.029 RESID 78 (L): N 120.250 120.250 119.210 1.040 RESID 78 (L): HA 4.210 4.210 4.308 -0.098 RESID 78 (L): CA 56.875 56.875 57.578 -0.703 RESID 78 (L): CB 42.109 42.109 41.286 0.823 RESID 78 (L): H 7.685 7.685 7.769 -0.084 RESID 79 (L): N 119.265 119.265 119.686 -0.421 RESID 79 (L): HA 4.208 4.208 3.976 0.232 RESID 79 (L): CA 56.875 56.875 57.955 -1.080 RESID 79 (L): CB 42.109 42.109 41.188 0.921 RESID 79 (L): H 7.679 7.679 8.318 -0.639 RESID 80 (H): N 118.348 118.348 119.111 -0.763 RESID 80 (H): HA 4.422 4.422 4.298 0.124 RESID 80 (H): CA 57.578 57.578 59.389 -1.811 RESID 80 (H): CB 30.156 30.156 30.186 -0.030 RESID 80 (H): H 8.127 8.127 7.650 0.477 RESID 81 (A): N 122.359 122.359 119.845 2.514 RESID 81 (A): HA 4.204 4.204 4.101 0.103 RESID 81 (A): CA 54.062 54.062 53.763 0.299 RESID 81 (A): CB 18.906 18.906 18.402 0.504 RESID 81 (A): H 7.908 7.908 7.749 0.159 RESID 82 (I): N 117.705 117.705 118.233 -0.528 RESID 82 (I): HA 3.972 3.972 3.775 0.197 RESID 82 (I): CA 62.500 62.500 63.733 -1.232 RESID 82 (I): CB 38.594 38.594 38.100 0.494 RESID 82 (I): H 7.780 7.780 7.196 0.584 RESID 83 (F): N 120.528 120.528 118.257 2.271 RESID 83 (F): HA 4.633 4.633 4.327 0.306 RESID 83 (F): CA 58.281 58.281 59.611 -1.330 RESID 83 (F): CB 40.000 40.000 39.994 0.006 RESID 83 (F): H 8.227 8.227 8.051 0.176 RESID 84 (G): N 110.328 110.328 107.331 2.997 RESID 84 (G): CA 45.625 45.625 45.380 0.245 RESID 84 (G): H 8.157 8.157 7.925 0.232 RESID 85 (E): N 120.975 120.975 115.679 5.296 RESID 85 (E): HA 4.234 4.234 4.542 -0.308 RESID 85 (E): CA 57.226 57.226 54.436 2.790 RESID 85 (E): CB 30.156 30.156 31.731 -1.575 RESID 85 (E): H 8.374 8.374 7.456 0.918 RESID 86 (K): N 121.202 121.202 122.574 -1.372 RESID 86 (K): HA 4.291 4.291 4.439 -0.148 RESID 86 (K): CA 56.172 56.172 56.610 -0.438 RESID 86 (K): CB 32.969 32.969 32.224 0.745 RESID 86 (K): H 8.230 8.230 8.643 -0.413 RESID 87 (A): N 124.596 124.596 126.357 -1.761 RESID 87 (A): HA 4.236 4.236 4.496 -0.260 RESID 87 (A): CA 52.656 52.656 51.511 1.145 RESID 87 (A): CB 19.610 19.610 20.757 -1.147 RESID 87 (A): H 8.179 8.179 8.339 -0.160 RESID 88 (R): N 120.688 120.688 121.068 -0.380 RESID 88 (R): HA 4.344 4.344 4.473 -0.129 RESID 88 (R): CA 56.172 56.172 55.565 0.607 RESID 88 (R): CB 30.859 30.859 30.991 -0.132 RESID 88 (R): H 8.274 8.274 8.425 -0.151 RESID 89 (E): N 124.469 124.469 120.937 3.532 RESID 89 (E): HA 4.575 4.575 4.692 -0.117 RESID 89 (E): CA 55.468 55.468 55.385 0.083 RESID 89 (E): CB 30.156 30.156 32.160 -2.004 RESID 89 (E): H 8.632 8.632 8.533 0.099 RESID 90 (V): N 114.440 114.440 119.518 -5.078 RESID 90 (V): HA 5.047 5.047 4.780 0.267 RESID 90 (V): CA 58.984 58.984 60.325 -1.341 RESID 90 (V): CB 36.484 36.484 35.116 1.368 RESID 90 (V): H 8.246 8.246 8.362 -0.116 RESID 91 (R): N 118.602 118.602 122.731 -4.129 RESID 91 (R): HA 4.771 4.771 4.612 0.159 RESID 91 (R): CB 33.672 33.672 33.020 0.652 RESID 91 (R): H 9.062 9.062 8.592 0.470 RESID 92 (D): N 121.656 121.656 123.935 -2.279 RESID 92 (D): HA 4.754 4.754 4.640 0.114 RESID 92 (D): CB 41.406 41.406 39.564 1.842 RESID 92 (D): H 8.770 8.770 8.591 0.179 RESID 93 (T): N 124.654 124.654 111.108 13.546 RESID 93 (T): HA 4.586 4.586 4.441 0.145 RESID 93 (T): CA 60.390 60.390 60.705 -0.315 RESID 93 (T): CB 66.718 66.718 70.126 -3.408 RESID 93 (T): H 9.253 9.253 7.788 1.465 RESID 94 (S): N 117.437 117.437 116.295 1.142 RESID 94 (S): HA 4.455 4.455 4.433 0.022 RESID 94 (S): CA 60.390 60.390 59.079 1.311 RESID 94 (S): CB 63.906 63.906 64.058 -0.152 RESID 94 (S): H 8.564 8.564 7.537 1.027 RESID 95 (L): N 125.594 125.594 122.246 3.348 RESID 95 (L): HA 4.684 4.684 4.447 0.237 RESID 95 (L): CB 43.516 43.516 43.324 0.192 RESID 95 (L): H 8.964 8.964 8.393 0.571 RESID 96 (R): N 128.669 128.669 123.417 5.252 RESID 96 (R): HA 5.061 5.061 4.534 0.527 RESID 96 (R): CA 54.062 54.062 55.473 -1.411 RESID 96 (R): CB 34.375 34.375 30.981 3.394 RESID 96 (R): H 8.709 8.709 8.500 0.209 RESID 97 (V): N 121.375 121.375 126.538 -5.163 RESID 97 (V): HA 3.386 3.386 4.465 -1.079 RESID 97 (V): CA 61.093 61.093 58.990 2.103 RESID 97 (V): CB 32.266 32.266 35.461 -3.195 RESID 97 (V): H 8.745 8.745 8.409 0.336 RESID 98 (P): HA 4.543 4.543 4.512 0.031 RESID 98 (P): CA 62.500 62.500 62.233 0.267 RESID 98 (P): CB 32.969 32.969 32.446 0.523 RESID 99 (H): N 118.140 118.140 116.562 1.578 RESID 99 (H): HA 4.272 4.272 4.563 -0.291 RESID 99 (H): CA 58.281 58.281 56.857 1.424 RESID 99 (H): CB 30.156 30.156 29.453 0.703 RESID 99 (H): H 8.368 8.368 8.153 0.215 RESID 100 (G): N 116.101 116.101 114.163 1.938 RESID 100 (G): CA 45.625 45.625 45.412 0.213 RESID 100 (G): H 9.411 9.411 8.878 0.533 RESID 101 (G): N 108.798 108.798 109.615 -0.817 RESID 101 (G): CA 45.625 45.625 45.164 0.461 RESID 101 (G): H 8.399 8.399 7.681 0.718 RESID 102 (G): N 105.967 105.967 107.572 -1.605 RESID 102 (G): CA 45.625 45.625 45.523 0.102 RESID 102 (G): H 8.310 8.310 7.693 0.617 RESID 103 (G): N 107.574 107.574 107.332 0.242 RESID 103 (G): CA 46.328 46.328 43.571 2.757 RESID 103 (G): H 8.075 8.075 7.666 0.409 RESID 104 (I): N 122.219 122.219 118.490 3.729 RESID 104 (I): HA 5.075 5.075 4.421 0.654 RESID 104 (I): CA 58.281 58.281 60.176 -1.895 RESID 104 (I): CB 40.703 40.703 42.589 -1.886 RESID 104 (I): H 8.269 8.269 7.628 0.641 RESID 105 (I): N 124.237 124.237 124.426 -0.189 RESID 105 (I): HA 4.312 4.312 4.295 0.017 RESID 105 (I): CA 60.390 60.390 61.083 -0.693 RESID 105 (I): CB 34.375 34.375 35.094 -0.719 RESID 105 (I): H 8.965 8.965 8.380 0.585 RESID 106 (H): N 135.053 135.053 128.824 6.229 RESID 106 (H): HA 4.506 4.506 4.667 -0.161 RESID 106 (H): CA 57.578 57.578 56.895 0.683 RESID 106 (H): CB 33.672 33.672 31.778 1.894 RESID 106 (H): H 9.604 9.604 8.532 1.072 RESID 107 (D): N 112.528 112.528 117.556 -5.028 RESID 107 (D): HA 4.707 4.707 4.699 0.008 RESID 107 (D): CB 42.812 42.812 44.741 -1.929 RESID 107 (D): H 7.930 7.930 7.768 0.162 RESID 108 (V): N 121.656 121.656 120.241 1.415 RESID 108 (V): HA 5.028 5.028 4.485 0.543 RESID 108 (V): CA 61.796 61.796 61.255 0.541 RESID 108 (V): CB 36.484 36.484 35.031 1.453 RESID 108 (V): H 8.325 8.325 8.303 0.022 RESID 109 (K): N 126.798 126.798 127.689 -0.891 RESID 109 (K): HA 4.676 4.676 4.548 0.128 RESID 109 (K): CB 37.187 37.187 34.696 2.491 RESID 109 (K): H 9.417 9.417 8.446 0.971 RESID 110 (V): N 121.892 121.892 123.121 -1.229 RESID 110 (V): HA 4.676 4.676 4.307 0.369 RESID 110 (V): CB 33.672 33.672 33.753 -0.081 RESID 110 (V): H 8.206 8.206 8.263 -0.057 RESID 111 (F): N 126.578 126.578 127.441 -0.863 RESID 111 (F): HA 4.995 4.995 4.932 0.063 RESID 111 (F): CA 56.172 56.172 55.921 0.251 RESID 111 (F): CB 42.109 42.109 40.991 1.118 RESID 111 (F): H 9.459 9.459 9.116 0.343 RESID 112 (N): N 121.797 121.797 119.598 2.199 RESID 112 (N): HA 5.425 5.425 5.091 0.334 RESID 112 (N): CA 52.656 52.656 51.753 0.903 RESID 112 (N): CB 42.109 42.109 41.156 0.953 RESID 112 (N): H 10.663 10.663 8.586 2.077 RESID 113 (R): N 130.516 130.516 121.201 9.315 RESID 113 (R): HA 4.435 4.435 4.353 0.082 RESID 113 (R): CA 59.687 59.687 58.689 0.998 RESID 113 (R): CB 30.859 30.859 29.804 1.055 RESID 113 (R): H 9.138 9.138 8.891 0.247 RESID 114 (E): N 119.008 119.008 118.639 0.369 RESID 114 (E): HA 4.142 4.142 4.085 0.057 RESID 114 (E): CA 58.281 58.281 58.376 -0.095 RESID 114 (E): CB 29.453 29.453 29.106 0.347 RESID 114 (E): H 8.924 8.924 7.961 0.963 RESID 115 (D): N 116.593 116.593 117.562 -0.969 RESID 115 (D): HA 4.869 4.869 4.563 0.306 RESID 115 (D): CA 54.062 54.062 54.421 -0.359 RESID 115 (D): CB 42.109 42.109 41.449 0.660 RESID 115 (D): H 7.356 7.356 7.838 -0.482 RESID 116 (G): N 106.689 106.689 107.249 -0.560 RESID 116 (G): CA 44.922 44.922 44.548 0.374 RESID 116 (G): H 7.918 7.918 7.577 0.341 RESID 117 (D): N 119.329 119.329 121.463 -2.134 RESID 117 (D): HA 4.632 4.632 4.655 -0.023 RESID 117 (D): CA 55.468 55.468 53.632 1.836 RESID 117 (D): CB 41.406 41.406 42.040 -0.634 RESID 117 (D): H 7.220 7.220 7.839 -0.619 RESID 118 (E): N 123.484 123.484 124.660 -1.176 RESID 118 (E): HA 4.240 4.240 4.425 -0.185 RESID 118 (E): CA 56.875 56.875 56.350 0.525 RESID 118 (E): CB 29.453 29.453 30.792 -1.339 RESID 118 (E): H 8.626 8.626 8.535 0.091 RESID 119 (L): N 129.139 129.139 125.098 4.041 RESID 119 (L): HA 4.759 4.759 4.692 0.067 RESID 119 (L): CB 44.219 44.219 43.618 0.601 RESID 119 (L): H 8.106 8.106 8.169 -0.063 RESID 120 (P): CB 31.914 31.914 31.113 0.801 RESID 121 (P): HA 4.269 4.269 4.333 -0.064 RESID 121 (P): CA 63.906 63.906 63.741 0.165 RESID 121 (P): CB 31.563 31.563 31.080 0.483 RESID 122 (G): N 112.656 112.656 111.757 0.899 RESID 122 (G): CA 45.625 45.625 44.964 0.661 RESID 122 (G): H 8.827 8.827 8.739 0.088 RESID 123 (V): N 119.406 119.406 119.684 -0.278 RESID 123 (V): HA 4.017 4.017 4.604 -0.587 RESID 123 (V): CA 62.851 62.851 61.532 1.319 RESID 123 (V): CB 32.266 32.266 33.176 -0.910 RESID 123 (V): H 7.845 7.845 7.460 0.385 RESID 124 (N): N 124.609 124.609 120.034 4.575 RESID 124 (N): HA 4.877 4.877 4.893 -0.016 RESID 124 (N): CA 54.765 54.765 53.063 1.702 RESID 124 (N): CB 40.000 40.000 41.457 -1.457 RESID 124 (N): H 9.206 9.206 8.677 0.529 RESID 125 (Q): N 117.959 117.959 114.907 3.052 RESID 125 (Q): HA 5.234 5.234 4.646 0.588 RESID 125 (Q): CA 56.172 56.172 55.170 1.002 RESID 125 (Q): CB 33.672 33.672 32.907 0.764 RESID 125 (Q): H 7.756 7.756 7.612 0.144 RESID 126 (L): N 125.559 125.559 122.152 3.407 RESID 126 (L): HA 5.261 5.261 5.001 0.260 RESID 126 (L): CA 54.765 54.765 54.852 -0.087 RESID 126 (L): CB 47.734 47.734 46.127 1.607 RESID 126 (L): H 8.866 8.866 8.275 0.591 RESID 127 (V): N 126.578 126.578 125.710 0.868 RESID 127 (V): HA 5.127 5.127 4.754 0.373 RESID 127 (V): CA 60.390 60.390 60.075 0.315 RESID 127 (V): CB 35.078 35.078 35.636 -0.558 RESID 127 (V): H 9.367 9.367 8.983 0.384 RESID 128 (R): N 126.578 126.578 124.978 1.600 RESID 128 (R): HA 5.259 5.259 5.150 0.109 RESID 128 (R): CA 54.765 54.765 54.080 0.685 RESID 128 (R): CB 33.672 33.672 34.714 -1.042 RESID 128 (R): H 9.502 9.502 8.944 0.558 RESID 129 (V): N 123.977 123.977 119.467 4.510 RESID 129 (V): HA 4.489 4.489 4.430 0.059 RESID 129 (V): CA 61.093 61.093 61.531 -0.438 RESID 129 (V): CB 35.078 35.078 34.401 0.677 RESID 129 (V): H 9.051 9.051 8.154 0.897 RESID 130 (Y): N 124.673 124.673 123.565 1.108 RESID 130 (Y): HA 5.419 5.419 5.080 0.339 RESID 130 (Y): CA 56.172 56.172 56.685 -0.513 RESID 130 (Y): CB 39.297 39.297 40.139 -0.842 RESID 130 (Y): H 8.650 8.650 8.463 0.187 RESID 131 (I): N 125.227 125.227 123.623 1.604 RESID 131 (I): HA 4.869 4.869 4.720 0.149 RESID 131 (I): CB 40.000 40.000 41.951 -1.951 RESID 131 (I): H 9.509 9.509 8.955 0.554 RESID 132 (V): N 126.859 126.859 123.753 3.106 RESID 132 (V): HA 4.729 4.729 5.016 -0.287 RESID 132 (V): CA 61.093 61.093 60.185 0.908 RESID 132 (V): CB 33.672 33.672 32.780 0.892 RESID 132 (V): H 9.606 9.606 7.954 1.652 RESID 133 (Q): N 128.406 128.406 127.405 1.001 RESID 133 (Q): HA 4.751 4.751 4.358 0.393 RESID 133 (Q): CA 54.765 54.765 56.026 -1.260 RESID 133 (Q): CB 31.563 31.563 29.478 2.085 RESID 133 (Q): H 9.153 9.153 8.190 0.963 RESID 134 (K): N 122.929 122.929 123.499 -0.570 RESID 134 (K): HA 4.725 4.725 4.463 0.262 RESID 134 (K): CA 56.172 56.172 55.444 0.728 RESID 134 (K): CB 33.320 33.320 33.856 -0.536 RESID 134 (K): H 8.561 8.561 8.000 0.561 RESID 135 (R): N 123.484 123.484 123.209 0.275 RESID 135 (R): HA 4.503 4.503 4.470 0.033 RESID 135 (R): CA 55.468 55.468 55.543 -0.075 RESID 135 (R): CB 32.266 32.266 31.464 0.802 RESID 135 (R): H 8.596 8.596 8.397 0.199 RESID 136 (K): N 123.906 123.906 119.371 4.535 RESID 136 (K): HA 4.467 4.467 4.536 -0.069 RESID 136 (K): CA 56.172 56.172 55.257 0.915 RESID 136 (K): CB 32.969 32.969 34.016 -1.046 RESID 136 (K): H 8.608 8.608 8.206 0.402 RESID 137 (I): N 123.571 123.571 118.987 4.584 RESID 137 (I): HA 4.184 4.184 4.017 0.167 RESID 137 (I): CA 61.093 61.093 61.572 -0.479 RESID 137 (I): CB 38.594 38.594 38.477 0.117 RESID 137 (I): H 8.353 8.353 8.262 0.091 RESID 138 (S): N 119.547 119.547 118.041 1.506 RESID 138 (S): HA 4.503 4.503 4.322 0.181 RESID 138 (S): CA 58.281 58.281 58.517 -0.236 RESID 138 (S): CB 63.906 63.906 63.383 0.523 RESID 138 (S): H 8.410 8.410 8.263 0.147 RESID 139 (E): N 123.281 123.281 128.057 -4.776 RESID 139 (E): HA 4.307 4.307 4.402 -0.095 RESID 139 (E): CA 56.875 56.875 56.811 0.064 RESID 139 (E): CB 30.156 30.156 30.200 -0.044 RESID 139 (E): H 8.489 8.489 8.695 -0.206 RESID 140 (G): N 109.792 109.792 114.643 -4.851 RESID 140 (G): CA 45.625 45.625 44.937 0.688 RESID 140 (G): H 8.418 8.418 8.856 -0.438 N HA C CA CB H RESID 5 (Y): 0.600 -0.288 ----- 1.468 -1.261 0.521 RESID 6 (T): -0.581 0.005 ----- 0.843 -0.157 -0.386 RESID 7 (S): -1.537 -0.108 ----- 0.078 0.272 0.175 RESID 8 (I): -0.465 0.531 ----- -1.406 1.925 0.061 RESID 9 (H): 0.348 0.072 ----- ----- 0.627 0.059 RESID 10 (I): 3.783 0.254 ----- ----- 0.690 -0.307 RESID 11 (E): 1.831 0.099 ----- -1.590 0.979 0.128 RESID 12 (E): 2.316 0.073 ----- -1.348 1.165 -0.090 RESID 13 (Y): -2.041 0.059 ----- ----- 1.145 0.780 RESID 14 (E): -1.979 0.862 ----- -0.434 1.436 0.073 RESID 15 (S): -0.342 -0.182 ----- -0.773 0.826 0.706 RESID 16 (E): 1.910 0.199 ----- -0.711 0.010 0.122 RESID 17 (A): -2.911 0.552 ----- -1.173 0.651 0.507 RESID 18 (R): 0.521 0.175 ----- -0.335 2.943 1.647 RESID 19 (D): -3.690 0.151 ----- 0.774 0.212 -0.136 RESID 20 (T): -1.303 0.658 ----- -0.658 2.815 -0.550 RESID 21 (K): ----- -0.177 ----- 1.690 0.703 ----- RESID 22 (L): -2.888 0.112 ----- -0.442 1.016 0.466 RESID 23 (G): -1.074 ----- ----- -0.902 ----- 0.008 RESID 24 (P): ----- 0.326 ----- 1.175 -1.314 ----- RESID 25 (E): -0.021 0.236 ----- 0.004 1.635 -0.237 RESID 26 (E): -0.908 0.247 ----- -0.998 2.741 0.518 RESID 27 (I): 4.389 0.874 ----- -1.355 -1.578 0.004 RESID 28 (T): 4.695 -0.111 ----- -1.128 -2.887 -0.184 RESID 29 (R): -0.629 -0.509 ----- 0.647 0.590 -0.381 RESID 30 (D): 0.629 -0.104 ----- -0.541 -3.881 0.041 RESID 31 (I): -0.248 -0.477 ----- 0.805 3.921 -0.685 RESID 32 (P): ----- -0.193 ----- 0.503 0.040 ----- RESID 33 (N): -3.082 -0.171 ----- 1.376 0.634 0.304 RESID 34 (V): -2.687 -0.052 ----- 0.694 0.167 -0.355 RESID 35 (G): 2.179 ----- ----- -0.101 ----- 0.336 RESID 36 (E): -3.492 -0.043 ----- -0.257 -0.256 -0.354 RESID 37 (D): -0.226 -0.113 ----- 0.189 -0.544 0.087 RESID 38 (A): -0.657 0.115 ----- -0.881 -0.418 -0.065 RESID 39 (L): 4.730 -0.445 ----- 0.724 1.493 0.206 RESID 40 (R): -1.462 -0.035 ----- 1.075 0.151 -0.609 RESID 41 (N): -1.279 0.274 ----- -0.368 0.243 0.757 RESID 42 (L): -1.562 0.264 ----- -2.458 -0.045 -0.013 RESID 43 (D): -1.603 -0.331 ----- -0.420 -2.564 1.073 RESID 44 (D): -3.902 -0.148 ----- 0.629 -0.833 -0.399 RESID 45 (R): 1.907 0.116 ----- -1.097 0.566 0.274 RESID 46 (G): -5.277 ----- ----- 0.130 ----- -0.125 RESID 47 (V): 0.583 0.055 ----- 2.684 -0.444 0.658 RESID 48 (I): 1.064 0.226 ----- -1.440 2.482 -0.048 RESID 49 (R): -2.647 0.058 ----- 0.948 -0.078 -0.654 RESID 50 (I): 0.523 -0.291 ----- 2.851 ----- 0.111 RESID 51 (G): 2.549 ----- ----- -0.267 ----- -0.190 RESID 52 (A): -0.914 -0.341 ----- 1.905 -1.410 -0.035 RESID 53 (E): -1.947 0.715 ----- ----- 0.205 -0.197 RESID 54 (V): -7.160 0.901 ----- -2.087 2.516 0.873 RESID 55 (K): 0.685 0.281 ----- -1.294 1.363 1.468 RESID 56 (D): -2.636 -0.613 ----- -0.605 -0.944 -0.588 RESID 57 (G): -0.375 ----- ----- 0.266 ----- 0.082 RESID 58 (D): -0.371 -0.345 ----- 2.423 0.631 0.372 RESID 59 (L): -3.171 -0.206 ----- 1.010 1.653 0.420 RESID 60 (L): 3.506 0.576 ----- ----- 5.210 1.076 RESID 61 (V): -1.025 0.380 ----- 0.077 0.829 -0.084 RESID 62 (G): 4.198 ----- ----- 1.087 ----- 1.113 RESID 63 (K): -0.124 0.572 ----- 0.413 -0.643 0.711 RESID 64 (V): -5.384 0.646 ----- -2.735 -0.107 0.541 RESID 65 (T): 6.604 -0.290 ----- 0.755 2.253 0.670 RESID 66 (P): ----- 0.053 ----- 1.319 0.655 ----- RESID 67 (K): -0.878 -0.070 ----- 0.944 1.179 -0.355 RESID 68 (G): 2.808 ----- ----- 0.788 ----- 0.360 RESID 69 (V): -0.183 -0.036 ----- -1.263 -0.173 -0.241 RESID 70 (T): -2.408 0.145 ----- -2.302 0.669 0.118 RESID 71 (E): 1.521 -0.179 ----- 0.471 2.213 -0.113 RESID 72 (L): 1.026 -0.003 ----- 1.273 -1.935 0.194 RESID 73 (T): 3.327 -0.090 ----- 1.093 -0.023 0.828 RESID 74 (A): -1.989 -0.025 ----- 0.696 -0.276 -0.005 RESID 75 (E): -0.729 0.011 ----- 0.022 0.232 -0.158 RESID 76 (E): 2.583 -0.096 ----- -0.466 1.612 0.155 RESID 77 (R): 1.102 -0.198 ----- 0.228 -0.107 1.029 RESID 78 (L): 1.040 -0.098 ----- -0.703 0.823 -0.084 RESID 79 (L): -0.421 0.232 ----- -1.080 0.921 -0.639 RESID 80 (H): -0.763 0.124 ----- -1.811 -0.030 0.477 RESID 81 (A): 2.514 0.103 ----- 0.299 0.504 0.159 RESID 82 (I): -0.528 0.197 ----- -1.232 0.494 0.584 RESID 83 (F): 2.271 0.306 ----- -1.330 0.006 0.176 RESID 84 (G): 2.997 ----- ----- 0.245 ----- 0.232 RESID 85 (E): 5.296 -0.308 ----- 2.790 -1.575 0.918 RESID 86 (K): -1.372 -0.148 ----- -0.438 0.745 -0.413 RESID 87 (A): -1.761 -0.260 ----- 1.145 -1.147 -0.160 RESID 88 (R): -0.380 -0.129 ----- 0.607 -0.132 -0.151 RESID 89 (E): 3.532 -0.117 ----- 0.083 -2.004 0.099 RESID 90 (V): -5.078 0.267 ----- -1.341 1.368 -0.116 RESID 91 (R): -4.129 0.159 ----- ----- 0.652 0.470 RESID 92 (D): -2.279 0.114 ----- ----- 1.842 0.179 RESID 93 (T): 13.546 0.145 ----- -0.315 -3.408 1.465 RESID 94 (S): 1.142 0.022 ----- 1.311 -0.152 1.027 RESID 95 (L): 3.348 0.237 ----- ----- 0.192 0.571 RESID 96 (R): 5.252 0.527 ----- -1.411 3.394 0.209 RESID 97 (V): -5.163 -1.079 ----- 2.103 -3.195 0.336 RESID 98 (P): ----- 0.031 ----- 0.267 0.523 ----- RESID 99 (H): 1.578 -0.291 ----- 1.424 0.703 0.215 RESID 100 (G): 1.938 ----- ----- 0.213 ----- 0.533 RESID 101 (G): -0.817 ----- ----- 0.461 ----- 0.718 RESID 102 (G): -1.605 ----- ----- 0.102 ----- 0.617 RESID 103 (G): 0.242 ----- ----- 2.757 ----- 0.409 RESID 104 (I): 3.729 0.654 ----- -1.895 -1.886 0.641 RESID 105 (I): -0.189 0.017 ----- -0.693 -0.719 0.585 RESID 106 (H): 6.229 -0.161 ----- 0.683 1.894 1.072 RESID 107 (D): -5.028 0.008 ----- ----- -1.929 0.162 RESID 108 (V): 1.415 0.543 ----- 0.541 1.453 0.022 RESID 109 (K): -0.891 0.128 ----- ----- 2.491 0.971 RESID 110 (V): -1.229 0.369 ----- ----- -0.081 -0.057 RESID 111 (F): -0.863 0.063 ----- 0.251 1.118 0.343 RESID 112 (N): 2.199 0.334 ----- 0.903 0.953 2.077 RESID 113 (R): 9.315 0.082 ----- 0.998 1.055 0.247 RESID 114 (E): 0.369 0.057 ----- -0.095 0.347 0.963 RESID 115 (D): -0.969 0.306 ----- -0.359 0.660 -0.482 RESID 116 (G): -0.560 ----- ----- 0.374 ----- 0.341 RESID 117 (D): -2.134 -0.023 ----- 1.836 -0.634 -0.619 RESID 118 (E): -1.176 -0.185 ----- 0.525 -1.339 0.091 RESID 119 (L): 4.041 0.067 ----- ----- 0.601 -0.063 RESID 120 (P): ----- ----- ----- ----- 0.801 ----- RESID 121 (P): ----- -0.064 ----- 0.165 0.483 ----- RESID 122 (G): 0.899 ----- ----- 0.661 ----- 0.088 RESID 123 (V): -0.278 -0.587 ----- 1.319 -0.910 0.385 RESID 124 (N): 4.575 -0.016 ----- 1.702 -1.457 0.529 RESID 125 (Q): 3.052 0.588 ----- 1.002 0.764 0.144 RESID 126 (L): 3.407 0.260 ----- -0.087 1.607 0.591 RESID 127 (V): 0.868 0.373 ----- 0.315 -0.558 0.384 RESID 128 (R): 1.600 0.109 ----- 0.685 -1.042 0.558 RESID 129 (V): 4.510 0.059 ----- -0.438 0.677 0.897 RESID 130 (Y): 1.108 0.339 ----- -0.513 -0.842 0.187 RESID 131 (I): 1.604 0.149 ----- ----- -1.951 0.554 RESID 132 (V): 3.106 -0.287 ----- 0.908 0.892 1.652 RESID 133 (Q): 1.001 0.393 ----- -1.260 2.085 0.963 RESID 134 (K): -0.570 0.262 ----- 0.728 -0.536 0.561 RESID 135 (R): 0.275 0.033 ----- -0.075 0.802 0.199 RESID 136 (K): 4.535 -0.069 ----- 0.915 -1.046 0.402 RESID 137 (I): 4.584 0.167 ----- -0.479 0.117 0.091 RESID 138 (S): 1.506 0.181 ----- -0.236 0.523 0.147 RESID 139 (E): -4.776 -0.095 ----- 0.064 -0.044 -0.206 RESID 140 (G): -4.851 ----- ----- 0.688 ----- -0.438 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 130 Average Difference: -0.332 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 150 Average Difference: -0.062 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 123 Average Difference: -0.133 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 121 Average Difference: -0.300 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 130 Average Difference: -0.259 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 123.671 -4.546 RESID 4 (V): HA 4.070 4.070 4.540 -0.470 RESID 4 (V): CA 62.500 62.500 61.133 1.367 RESID 4 (V): CB 32.969 32.969 34.418 -1.449 RESID 4 (V): H 7.998 7.998 8.137 -0.139 RESID 5 (Y): N 122.640 122.640 122.335 0.305 RESID 5 (Y): HA 4.674 4.674 5.068 -0.394 RESID 5 (Y): CA 58.281 58.281 56.334 1.948 RESID 5 (Y): CB 38.594 38.594 39.880 -1.286 RESID 5 (Y): H 8.305 8.305 8.259 0.046 RESID 6 (T): N 114.861 114.861 115.336 -0.475 RESID 6 (T): HA 4.548 4.548 4.432 0.116 RESID 6 (T): CA 61.796 61.796 60.022 1.774 RESID 6 (T): CB 70.234 70.234 69.441 0.793 RESID 6 (T): H 8.003 8.003 8.235 -0.232 RESID 7 (S): N 118.140 118.140 118.462 -0.322 RESID 7 (S): HA 4.600 4.600 4.855 -0.255 RESID 7 (S): CA 57.578 57.578 57.847 -0.269 RESID 7 (S): CB 64.609 64.609 64.120 0.489 RESID 7 (S): H 8.487 8.487 8.217 0.270 RESID 8 (I): N 121.375 121.375 120.656 0.719 RESID 8 (I): HA 4.627 4.627 4.308 0.319 RESID 8 (I): CA 60.390 60.390 61.233 -0.843 RESID 8 (I): CB 40.000 40.000 38.337 1.663 RESID 8 (I): H 8.139 8.139 8.259 -0.120 RESID 9 (H): N 125.734 125.734 127.076 -1.342 RESID 9 (H): HA 4.768 4.768 4.985 -0.217 RESID 9 (H): CB 32.617 32.617 32.749 -0.132 RESID 9 (H): H 8.743 8.743 8.709 0.034 RESID 10 (I): N 125.875 125.875 120.138 5.737 RESID 10 (I): HA 4.806 4.806 4.580 0.226 RESID 10 (I): CB 39.297 39.297 42.315 -3.018 RESID 10 (I): H 8.035 8.035 8.498 -0.463 RESID 11 (E): N 129.438 129.438 126.179 3.259 RESID 11 (E): HA 4.472 4.472 4.326 0.146 RESID 11 (E): CA 54.062 54.062 55.203 -1.141 RESID 11 (E): CB 32.617 32.617 30.989 1.627 RESID 11 (E): H 8.934 8.934 8.930 0.004 RESID 12 (E): N 123.983 123.983 120.301 3.682 RESID 12 (E): HA 4.752 4.752 4.322 0.430 RESID 12 (E): CA 54.062 54.062 55.478 -1.416 RESID 12 (E): CB 32.617 32.617 30.463 2.154 RESID 12 (E): H 8.192 8.192 8.188 0.004 RESID 13 (Y): N 122.826 122.826 123.353 -0.527 RESID 13 (Y): HA 4.741 4.741 4.710 0.031 RESID 13 (Y): CB 42.812 42.812 41.219 1.593 RESID 13 (Y): H 8.926 8.926 8.473 0.453 RESID 14 (E): N 119.329 119.329 124.165 -4.836 RESID 14 (E): HA 5.647 5.647 4.637 1.010 RESID 14 (E): CA 54.765 54.765 55.188 -0.423 RESID 14 (E): CB 34.375 34.375 32.759 1.616 RESID 14 (E): H 8.716 8.716 8.695 0.021 RESID 15 (S): N 116.172 116.172 117.386 -1.214 RESID 15 (S): HA 4.616 4.616 4.673 -0.057 RESID 15 (S): CA 57.578 57.578 58.239 -0.661 RESID 15 (S): CB 66.015 66.015 64.175 1.839 RESID 15 (S): H 8.922 8.922 8.082 0.840 RESID 16 (E): N 125.172 125.172 125.027 0.145 RESID 16 (E): HA 5.082 5.082 4.751 0.331 RESID 16 (E): CA 54.062 54.062 54.571 -0.509 RESID 16 (E): CB 32.969 32.969 33.786 -0.817 RESID 16 (E): H 8.587 8.587 8.312 0.275 RESID 17 (A): N 124.890 124.890 127.564 -2.674 RESID 17 (A): HA 4.969 4.969 4.352 0.617 RESID 17 (A): CA 50.547 50.547 51.959 -1.412 RESID 17 (A): CB 19.610 19.610 19.027 0.583 RESID 17 (A): H 9.000 9.000 8.455 0.545 RESID 18 (R): N 125.376 125.376 124.493 0.883 RESID 18 (R): HA 5.175 5.175 4.995 0.180 RESID 18 (R): CA 54.765 54.765 55.072 -0.307 RESID 18 (R): CB 34.375 34.375 31.604 2.771 RESID 18 (R): H 9.624 9.624 7.953 1.671 RESID 19 (D): N 119.828 119.828 122.495 -2.667 RESID 19 (D): HA 4.685 4.685 4.564 0.121 RESID 19 (D): CA 55.117 55.117 54.276 0.841 RESID 19 (D): CB 41.406 41.406 41.106 0.300 RESID 19 (D): H 8.420 8.420 8.576 -0.156 RESID 20 (T): N 112.948 112.948 114.083 -1.135 RESID 20 (T): HA 4.979 4.979 4.369 0.610 RESID 20 (T): CA 60.390 60.390 60.236 0.154 RESID 20 (T): CB 73.046 73.046 69.680 3.366 RESID 20 (T): H 7.602 7.602 8.136 -0.534 RESID 21 (K): HA 4.146 4.146 4.410 -0.264 RESID 21 (K): CA 58.984 58.984 57.747 1.237 RESID 21 (K): CB 32.266 32.266 31.670 0.596 RESID 22 (L): N 117.346 117.346 120.627 -3.281 RESID 22 (L): HA 4.532 4.532 4.472 0.060 RESID 22 (L): CA 54.062 54.062 54.507 -0.445 RESID 22 (L): CB 42.812 42.812 41.766 1.046 RESID 22 (L): H 7.848 7.848 7.381 0.467 RESID 23 (G): N 108.437 108.437 109.540 -1.103 RESID 23 (G): CA 43.516 43.516 44.413 -0.897 RESID 23 (G): H 7.407 7.407 7.404 0.003 RESID 24 (P): HA 4.894 4.894 4.606 0.288 RESID 24 (P): CA 63.906 63.906 62.407 1.499 RESID 24 (P): CB 31.563 31.563 33.404 -1.841 RESID 25 (E): N 118.281 118.281 118.534 -0.253 RESID 25 (E): HA 4.621 4.621 4.390 0.231 RESID 25 (E): CA 56.523 56.523 57.258 -0.736 RESID 25 (E): CB 32.266 32.266 31.390 0.876 RESID 25 (E): H 8.341 8.341 8.990 -0.649 RESID 26 (E): N 119.406 119.406 119.122 0.284 RESID 26 (E): HA 4.710 4.710 4.525 0.185 RESID 26 (E): CA 54.765 54.765 55.787 -1.022 RESID 26 (E): CB 33.672 33.672 30.652 3.019 RESID 26 (E): H 8.336 8.336 7.794 0.542 RESID 27 (I): N 127.472 127.472 122.103 5.369 RESID 27 (I): HA 5.009 5.009 4.266 0.743 RESID 27 (I): CA 60.390 60.390 61.437 -1.047 RESID 27 (I): CB 37.187 37.187 38.951 -1.764 RESID 27 (I): H 8.405 8.405 8.555 -0.150 RESID 28 (T): N 124.387 124.387 121.294 3.093 RESID 28 (T): HA 4.492 4.492 4.609 -0.117 RESID 28 (T): CA 59.687 59.687 60.709 -1.022 RESID 28 (T): CB 68.125 68.125 70.758 -2.633 RESID 28 (T): H 8.191 8.191 8.357 -0.166 RESID 29 (R): N 120.568 120.568 120.146 0.422 RESID 29 (R): HA 4.202 4.202 4.667 -0.465 RESID 29 (R): CA 55.468 55.468 55.251 0.217 RESID 29 (R): CB 32.266 32.266 31.444 0.822 RESID 29 (R): H 7.995 7.995 8.391 -0.396 RESID 30 (D): N 123.906 123.906 123.526 0.380 RESID 30 (D): HA 4.619 4.619 4.725 -0.106 RESID 30 (D): CA 53.359 53.359 53.838 -0.479 RESID 30 (D): CB 38.594 38.594 42.629 -4.035 RESID 30 (D): H 8.784 8.784 8.720 0.064 RESID 31 (I): N 123.422 123.422 123.407 0.015 RESID 31 (I): HA 4.063 4.063 4.510 -0.447 RESID 31 (I): CA 57.578 57.578 56.605 0.973 RESID 31 (I): CB 40.703 40.703 36.697 4.006 RESID 31 (I): H 7.404 7.404 8.102 -0.698 RESID 32 (P): HA 4.273 4.273 4.570 -0.297 RESID 32 (P): CA 63.554 63.554 62.993 0.561 RESID 32 (P): CB 32.266 32.266 32.461 -0.195 RESID 33 (N): N 114.027 114.027 113.813 0.214 RESID 33 (N): HA 4.269 4.269 4.303 -0.034 RESID 33 (N): CA 55.117 55.117 54.227 0.890 RESID 33 (N): CB 37.891 37.891 37.280 0.611 RESID 33 (N): H 8.880 8.880 8.745 0.135 RESID 34 (V): N 117.111 117.111 119.132 -2.021 RESID 34 (V): HA 4.249 4.249 4.260 -0.011 RESID 34 (V): CA 62.148 62.148 61.478 0.670 RESID 34 (V): CB 33.672 33.672 33.852 -0.180 RESID 34 (V): H 7.328 7.328 7.430 -0.102 RESID 35 (G): N 113.600 113.600 112.337 1.263 RESID 35 (G): CA 44.219 44.219 44.370 -0.150 RESID 35 (G): H 8.653 8.653 8.330 0.323 RESID 36 (E): N 118.562 118.562 121.011 -2.449 RESID 36 (E): HA 3.888 3.888 4.016 -0.128 RESID 36 (E): CA 59.687 59.687 58.419 1.268 RESID 36 (E): CB 29.453 29.453 29.659 -0.206 RESID 36 (E): H 8.457 8.457 8.857 -0.400 RESID 37 (D): N 118.140 118.140 121.082 -2.942 RESID 37 (D): HA 4.335 4.335 4.440 -0.105 RESID 37 (D): CA 56.875 56.875 57.193 -0.318 RESID 37 (D): CB 40.000 40.000 40.072 -0.072 RESID 37 (D): H 8.728 8.728 8.716 0.012 RESID 38 (A): N 120.752 120.752 120.011 0.741 RESID 38 (A): HA 4.288 4.288 4.138 0.150 RESID 38 (A): CA 53.359 53.359 54.408 -1.049 RESID 38 (A): CB 18.555 18.555 18.966 -0.411 RESID 38 (A): H 7.642 7.642 7.584 0.058 RESID 39 (L): N 117.015 117.015 111.580 5.435 RESID 39 (L): HA 4.295 4.295 4.798 -0.503 RESID 39 (L): CA 54.765 54.765 53.558 1.207 RESID 39 (L): CB 43.164 43.164 41.303 1.861 RESID 39 (L): H 7.446 7.446 7.332 0.114 RESID 40 (R): N 118.017 118.017 121.621 -3.604 RESID 40 (R): HA 4.064 4.064 3.963 0.101 RESID 40 (R): CA 59.687 59.687 59.208 0.479 RESID 40 (R): CB 30.508 30.508 29.541 0.967 RESID 40 (R): H 7.079 7.079 7.966 -0.887 RESID 41 (N): N 115.439 115.439 116.477 -1.038 RESID 41 (N): HA 4.996 4.996 4.714 0.282 RESID 41 (N): CA 53.359 53.359 54.073 -0.714 RESID 41 (N): CB 39.297 39.297 38.713 0.584 RESID 41 (N): H 9.057 9.057 8.419 0.638 RESID 42 (L): N 118.703 118.703 120.524 -1.821 RESID 42 (L): HA 4.403 4.403 3.999 0.404 RESID 42 (L): CA 54.062 54.062 56.645 -2.583 RESID 42 (L): CB 42.812 42.812 42.681 0.131 RESID 42 (L): H 7.719 7.719 7.421 0.298 RESID 43 (D): N 122.791 122.791 122.118 0.673 RESID 43 (D): HA 4.481 4.481 4.851 -0.370 RESID 43 (D): CA 52.656 52.656 52.952 -0.296 RESID 43 (D): CB 39.648 39.648 42.534 -2.886 RESID 43 (D): H 8.933 8.933 8.089 0.844 RESID 44 (D): N 114.917 114.917 119.964 -5.047 RESID 44 (D): HA 4.278 4.278 4.473 -0.195 RESID 44 (D): CA 56.875 56.875 56.858 0.017 RESID 44 (D): CB 40.000 40.000 40.484 -0.484 RESID 44 (D): H 8.281 8.281 8.907 -0.626 RESID 45 (R): N 118.140 118.140 116.990 1.150 RESID 45 (R): HA 4.366 4.366 4.244 0.122 RESID 45 (R): CA 55.117 55.117 56.489 -1.372 RESID 45 (R): CB 30.859 30.859 29.840 1.020 RESID 45 (R): H 8.500 8.500 8.135 0.365 RESID 46 (G): N 101.828 101.828 108.528 -6.700 RESID 46 (G): CA 45.273 45.273 45.401 -0.128 RESID 46 (G): H 7.680 7.680 8.275 -0.595 RESID 47 (V): N 119.955 119.955 118.123 1.832 RESID 47 (V): HA 4.406 4.406 4.291 0.115 RESID 47 (V): CA 61.796 61.796 59.638 2.158 RESID 47 (V): CB 33.672 33.672 35.229 -1.557 RESID 47 (V): H 8.007 8.007 7.240 0.767 RESID 48 (I): N 128.406 128.406 123.449 4.957 RESID 48 (I): HA 4.202 4.202 3.971 0.231 RESID 48 (I): CA 59.687 59.687 60.901 -1.214 RESID 48 (I): CB 38.945 38.945 37.085 1.860 RESID 48 (I): H 8.145 8.145 8.395 -0.250 RESID 49 (R): N 123.765 123.765 128.157 -4.392 RESID 49 (R): HA 4.328 4.328 4.309 0.019 RESID 49 (R): CA 56.875 56.875 55.538 1.337 RESID 49 (R): CB 31.563 31.563 32.109 -0.546 RESID 49 (R): H 7.447 7.447 7.858 -0.411 RESID 50 (I): N 121.094 121.094 120.472 0.622 RESID 50 (I): HA 3.414 3.414 3.742 -0.328 RESID 50 (I): CA 64.609 64.609 63.024 1.585 RESID 50 (I): H 8.284 8.284 8.338 -0.054 RESID 51 (G): N 115.791 115.791 113.463 2.328 RESID 51 (G): CA 44.922 44.922 45.017 -0.094 RESID 51 (G): H 8.679 8.679 8.996 -0.317 RESID 52 (A): N 122.065 122.065 124.003 -1.938 RESID 52 (A): HA 4.246 4.246 4.669 -0.423 RESID 52 (A): CA 52.656 52.656 50.671 1.985 RESID 52 (A): CB 18.906 18.906 20.366 -1.460 RESID 52 (A): H 7.496 7.496 7.467 0.029 RESID 53 (E): N 121.468 121.468 123.707 -2.239 RESID 53 (E): HA 4.892 4.892 4.151 0.741 RESID 53 (E): CB 30.508 30.508 29.937 0.571 RESID 53 (E): H 8.427 8.427 8.585 -0.158 RESID 54 (V): N 117.437 117.437 122.846 -5.409 RESID 54 (V): HA 4.979 4.979 4.073 0.906 RESID 54 (V): CA 58.632 58.632 61.229 -2.597 RESID 54 (V): CB 35.781 35.781 33.745 2.036 RESID 54 (V): H 9.002 9.002 8.075 0.927 RESID 55 (K): N 123.906 123.906 123.775 0.131 RESID 55 (K): HA 4.698 4.698 4.479 0.219 RESID 55 (K): CA 53.359 53.359 54.463 -1.104 RESID 55 (K): CB 35.781 35.781 34.767 1.014 RESID 55 (K): H 9.244 9.244 7.843 1.401 RESID 56 (D): N 118.562 118.562 120.821 -2.259 RESID 56 (D): HA 3.764 3.764 4.283 -0.519 RESID 56 (D): CA 56.172 56.172 56.153 0.019 RESID 56 (D): CB 40.000 40.000 40.030 -0.030 RESID 56 (D): H 8.176 8.176 8.607 -0.431 RESID 57 (G): N 112.515 112.515 111.945 0.570 RESID 57 (G): CA 45.625 45.625 45.132 0.493 RESID 57 (G): H 8.841 8.841 8.719 0.122 RESID 58 (D): N 121.375 121.375 121.868 -0.493 RESID 58 (D): HA 4.532 4.532 4.802 -0.270 RESID 58 (D): CA 54.765 54.765 52.694 2.071 RESID 58 (D): CB 41.055 41.055 40.497 0.558 RESID 58 (D): H 8.209 8.209 7.886 0.323 RESID 59 (L): N 119.828 119.828 123.530 -3.702 RESID 59 (L): HA 3.976 3.976 4.228 -0.252 RESID 59 (L): CA 56.875 56.875 55.721 1.155 RESID 59 (L): CB 44.219 44.219 42.443 1.776 RESID 59 (L): H 8.570 8.570 8.374 0.196 RESID 60 (L): N 116.594 116.594 113.869 2.725 RESID 60 (L): HA 4.518 4.518 3.864 0.654 RESID 60 (L): CB 44.922 44.922 40.157 4.765 RESID 60 (L): H 8.816 8.816 7.767 1.049 RESID 61 (V): N 115.656 115.656 115.877 -0.221 RESID 61 (V): HA 4.618 4.618 4.166 0.452 RESID 61 (V): CA 61.093 61.093 60.293 0.800 RESID 61 (V): CB 36.484 36.484 35.084 1.400 RESID 61 (V): H 7.322 7.322 7.319 0.003 RESID 62 (G): N 117.191 117.191 113.110 4.081 RESID 62 (G): CA 45.625 45.625 44.396 1.229 RESID 62 (G): H 9.563 9.563 8.336 1.227 RESID 63 (K): N 127.584 127.584 126.321 1.263 RESID 63 (K): HA 5.328 5.328 4.715 0.613 RESID 63 (K): CA 56.172 56.172 55.456 0.716 RESID 63 (K): CB 35.078 35.078 35.610 -0.532 RESID 63 (K): H 8.712 8.712 7.679 1.033 RESID 64 (V): N 114.383 114.383 122.058 -7.675 RESID 64 (V): HA 5.523 5.523 4.644 0.879 RESID 64 (V): CA 57.578 57.578 59.811 -2.233 RESID 64 (V): CB 35.781 35.781 34.773 1.008 RESID 64 (V): H 8.481 8.481 8.086 0.395 RESID 65 (T): N 118.431 118.431 116.108 2.323 RESID 65 (T): HA 4.602 4.602 4.911 -0.309 RESID 65 (T): CA 59.687 59.687 58.516 1.171 RESID 65 (T): CB 72.343 72.343 69.124 3.219 RESID 65 (T): H 8.637 8.637 7.983 0.654 RESID 66 (P): HA 4.557 4.557 4.506 0.051 RESID 66 (P): CA 63.906 63.906 62.817 1.089 RESID 66 (P): CB 32.969 32.969 32.590 0.380 RESID 67 (K): N 122.359 122.359 119.377 2.982 RESID 67 (K): HA 4.391 4.391 4.594 -0.203 RESID 67 (K): CA 56.172 56.172 54.898 1.274 RESID 67 (K): CB 35.078 35.078 36.273 -1.194 RESID 67 (K): H 8.371 8.371 7.831 0.540 RESID 68 (G): N 109.563 109.563 107.464 2.099 RESID 68 (G): CA 44.922 44.922 44.181 0.742 RESID 68 (G): H 8.583 8.583 8.045 0.538 RESID 69 (V): N 118.378 118.378 118.623 -0.245 RESID 69 (V): HA 4.032 4.032 4.200 -0.168 RESID 69 (V): CA 63.203 63.203 63.853 -0.650 RESID 69 (V): CB 32.266 32.266 32.331 -0.065 RESID 69 (V): H 8.235 8.235 8.313 -0.078 RESID 70 (T): N 114.484 114.484 113.262 1.222 RESID 70 (T): HA 4.281 4.281 4.181 0.100 RESID 70 (T): CA 62.500 62.500 64.067 -1.567 RESID 70 (T): CB 69.531 69.531 68.620 0.911 RESID 70 (T): H 8.085 8.085 7.821 0.264 RESID 71 (E): N 121.656 121.656 120.600 1.056 RESID 71 (E): HA 4.325 4.325 4.506 -0.181 RESID 71 (E): CA 56.172 56.172 55.788 0.384 RESID 71 (E): CB 30.859 30.859 28.759 2.100 RESID 71 (E): H 8.175 8.175 8.470 -0.295 RESID 72 (L): N 122.219 122.219 120.294 1.925 RESID 72 (L): HA 4.534 4.534 4.468 0.066 RESID 72 (L): CA 54.765 54.765 54.393 0.372 RESID 72 (L): CB 42.812 42.812 43.464 -0.652 RESID 72 (L): H 7.770 7.770 7.326 0.444 RESID 73 (T): N 114.407 114.407 112.987 1.420 RESID 73 (T): HA 4.405 4.405 4.620 -0.215 RESID 73 (T): CA 61.093 61.093 59.936 1.157 RESID 73 (T): CB 70.937 70.937 71.205 -0.268 RESID 73 (T): H 8.869 8.869 7.820 1.049 RESID 74 (A): N 123.782 123.782 122.411 1.371 RESID 74 (A): HA 4.026 4.026 4.153 -0.127 RESID 74 (A): CA 55.468 55.468 54.956 0.512 RESID 74 (A): CB 18.203 18.203 18.529 -0.326 RESID 74 (A): H 8.831 8.831 8.756 0.075 RESID 75 (E): N 117.578 117.578 117.854 -0.276 RESID 75 (E): HA 4.043 4.043 4.081 -0.038 RESID 75 (E): CA 59.687 59.687 58.907 0.780 RESID 75 (E): CB 29.453 29.453 29.476 -0.023 RESID 75 (E): H 8.637 8.637 8.088 0.549 RESID 76 (E): N 120.042 120.042 119.488 0.554 RESID 76 (E): HA 4.010 4.010 4.197 -0.187 RESID 76 (E): CA 58.281 58.281 58.390 -0.109 RESID 76 (E): CB 30.859 30.859 29.290 1.569 RESID 76 (E): H 7.847 7.847 7.516 0.331 RESID 77 (R): N 119.687 119.687 119.185 0.502 RESID 77 (R): HA 3.975 3.975 4.003 -0.028 RESID 77 (R): CA 58.984 58.984 59.138 -0.154 RESID 77 (R): CB 30.156 30.156 29.950 0.206 RESID 77 (R): H 8.452 8.452 8.484 -0.032 RESID 78 (L): N 120.250 120.250 116.995 3.255 RESID 78 (L): HA 4.210 4.210 4.468 -0.258 RESID 78 (L): CA 56.875 56.875 56.809 0.066 RESID 78 (L): CB 42.109 42.109 42.003 0.106 RESID 78 (L): H 7.685 7.685 7.491 0.194 RESID 79 (L): N 119.265 119.265 121.142 -1.877 RESID 79 (L): HA 4.208 4.208 3.979 0.229 RESID 79 (L): CA 56.875 56.875 57.592 -0.717 RESID 79 (L): CB 42.109 42.109 41.354 0.755 RESID 79 (L): H 7.679 7.679 7.341 0.338 RESID 80 (H): N 118.348 118.348 119.288 -0.940 RESID 80 (H): HA 4.422 4.422 4.243 0.179 RESID 80 (H): CA 57.578 57.578 59.835 -2.257 RESID 80 (H): CB 30.156 30.156 29.584 0.572 RESID 80 (H): H 8.127 8.127 7.911 0.216 RESID 81 (A): N 122.359 122.359 121.051 1.308 RESID 81 (A): HA 4.204 4.204 4.161 0.043 RESID 81 (A): CA 54.062 54.062 54.347 -0.285 RESID 81 (A): CB 18.906 18.906 18.310 0.596 RESID 81 (A): H 7.908 7.908 7.747 0.161 RESID 82 (I): N 117.705 117.705 118.584 -0.879 RESID 82 (I): HA 3.972 3.972 3.877 0.095 RESID 82 (I): CA 62.500 62.500 63.033 -0.533 RESID 82 (I): CB 38.594 38.594 37.237 1.357 RESID 82 (I): H 7.780 7.780 7.366 0.414 RESID 83 (F): N 120.528 120.528 118.148 2.380 RESID 83 (F): HA 4.633 4.633 4.333 0.300 RESID 83 (F): CA 58.281 58.281 59.003 -0.722 RESID 83 (F): CB 40.000 40.000 39.723 0.277 RESID 83 (F): H 8.227 8.227 8.190 0.037 RESID 84 (G): N 110.328 110.328 106.065 4.263 RESID 84 (G): CA 45.625 45.625 45.468 0.157 RESID 84 (G): H 8.157 8.157 8.001 0.156 RESID 85 (E): N 120.975 120.975 117.476 3.499 RESID 85 (E): HA 4.234 4.234 4.495 -0.261 RESID 85 (E): CA 57.226 57.226 54.772 2.454 RESID 85 (E): CB 30.156 30.156 33.364 -3.208 RESID 85 (E): H 8.374 8.374 7.866 0.508 RESID 86 (K): N 121.202 121.202 119.074 2.128 RESID 86 (K): HA 4.291 4.291 4.531 -0.240 RESID 86 (K): CA 56.172 56.172 56.609 -0.437 RESID 86 (K): CB 32.969 32.969 32.785 0.184 RESID 86 (K): H 8.230 8.230 8.302 -0.072 RESID 87 (A): N 124.596 124.596 126.589 -1.993 RESID 87 (A): HA 4.236 4.236 4.538 -0.302 RESID 87 (A): CA 52.656 52.656 51.369 1.287 RESID 87 (A): CB 19.610 19.610 20.502 -0.892 RESID 87 (A): H 8.179 8.179 8.468 -0.289 RESID 88 (R): N 120.688 120.688 120.111 0.577 RESID 88 (R): HA 4.344 4.344 4.541 -0.197 RESID 88 (R): CA 56.172 56.172 55.852 0.320 RESID 88 (R): CB 30.859 30.859 31.503 -0.645 RESID 88 (R): H 8.274 8.274 8.407 -0.133 RESID 89 (E): N 124.469 124.469 125.299 -0.830 RESID 89 (E): HA 4.575 4.575 4.616 -0.041 RESID 89 (E): CA 55.468 55.468 55.800 -0.332 RESID 89 (E): CB 30.156 30.156 31.043 -0.887 RESID 89 (E): H 8.632 8.632 8.703 -0.071 RESID 90 (V): N 114.440 114.440 121.434 -6.994 RESID 90 (V): HA 5.047 5.047 4.296 0.751 RESID 90 (V): CA 58.984 58.984 59.821 -0.837 RESID 90 (V): CB 36.484 36.484 34.822 1.662 RESID 90 (V): H 8.246 8.246 8.450 -0.204 RESID 91 (R): N 118.602 118.602 123.136 -4.534 RESID 91 (R): HA 4.771 4.771 4.627 0.144 RESID 91 (R): CB 33.672 33.672 32.918 0.754 RESID 91 (R): H 9.062 9.062 9.064 -0.002 RESID 92 (D): N 121.656 121.656 122.728 -1.072 RESID 92 (D): HA 4.754 4.754 4.742 0.012 RESID 92 (D): CB 41.406 41.406 40.278 1.128 RESID 92 (D): H 8.770 8.770 8.547 0.223 RESID 93 (T): N 124.654 124.654 111.911 12.743 RESID 93 (T): HA 4.586 4.586 4.476 0.110 RESID 93 (T): CA 60.390 60.390 61.024 -0.634 RESID 93 (T): CB 66.718 66.718 69.836 -3.118 RESID 93 (T): H 9.253 9.253 7.773 1.480 RESID 94 (S): N 117.437 117.437 116.503 0.934 RESID 94 (S): HA 4.455 4.455 4.437 0.018 RESID 94 (S): CA 60.390 60.390 58.783 1.607 RESID 94 (S): CB 63.906 63.906 63.836 0.070 RESID 94 (S): H 8.564 8.564 7.663 0.901 RESID 95 (L): N 125.594 125.594 122.234 3.360 RESID 95 (L): HA 4.684 4.684 4.456 0.228 RESID 95 (L): CB 43.516 43.516 43.018 0.498 RESID 95 (L): H 8.964 8.964 8.499 0.465 RESID 96 (R): N 128.669 128.669 123.770 4.899 RESID 96 (R): HA 5.061 5.061 4.544 0.517 RESID 96 (R): CA 54.062 54.062 55.743 -1.681 RESID 96 (R): CB 34.375 34.375 31.480 2.895 RESID 96 (R): H 8.709 8.709 8.532 0.177 RESID 97 (V): N 121.375 121.375 122.976 -1.601 RESID 97 (V): HA 3.386 3.386 4.445 -1.059 RESID 97 (V): CA 61.093 61.093 58.253 2.840 RESID 97 (V): CB 32.266 32.266 34.972 -2.707 RESID 97 (V): H 8.745 8.745 8.271 0.474 RESID 98 (P): HA 4.543 4.543 4.599 -0.056 RESID 98 (P): CA 62.500 62.500 62.402 0.098 RESID 98 (P): CB 32.969 32.969 32.716 0.253 RESID 99 (H): N 118.140 118.140 118.960 -0.820 RESID 99 (H): HA 4.272 4.272 4.282 -0.010 RESID 99 (H): CA 58.281 58.281 57.957 0.324 RESID 99 (H): CB 30.156 30.156 30.384 -0.227 RESID 99 (H): H 8.368 8.368 8.428 -0.060 RESID 100 (G): N 116.101 116.101 116.659 -0.558 RESID 100 (G): CA 45.625 45.625 45.266 0.359 RESID 100 (G): H 9.411 9.411 8.643 0.768 RESID 101 (G): N 108.798 108.798 109.818 -1.020 RESID 101 (G): CA 45.625 45.625 45.605 0.020 RESID 101 (G): H 8.399 8.399 8.012 0.387 RESID 102 (G): N 105.967 105.967 108.372 -2.405 RESID 102 (G): CA 45.625 45.625 45.459 0.166 RESID 102 (G): H 8.310 8.310 8.293 0.017 RESID 103 (G): N 107.574 107.574 107.327 0.247 RESID 103 (G): CA 46.328 46.328 43.851 2.477 RESID 103 (G): H 8.075 8.075 7.554 0.521 RESID 104 (I): N 122.219 122.219 118.662 3.557 RESID 104 (I): HA 5.075 5.075 4.405 0.670 RESID 104 (I): CA 58.281 58.281 60.260 -1.979 RESID 104 (I): CB 40.703 40.703 42.743 -2.040 RESID 104 (I): H 8.269 8.269 7.625 0.644 RESID 105 (I): N 124.237 124.237 125.025 -0.788 RESID 105 (I): HA 4.312 4.312 4.415 -0.103 RESID 105 (I): CA 60.390 60.390 60.989 -0.599 RESID 105 (I): CB 34.375 34.375 35.111 -0.736 RESID 105 (I): H 8.965 8.965 8.248 0.717 RESID 106 (H): N 135.053 135.053 127.297 7.756 RESID 106 (H): HA 4.506 4.506 4.763 -0.257 RESID 106 (H): CA 57.578 57.578 55.783 1.795 RESID 106 (H): CB 33.672 33.672 31.664 2.008 RESID 106 (H): H 9.604 9.604 8.647 0.957 RESID 107 (D): N 112.528 112.528 119.330 -6.802 RESID 107 (D): HA 4.707 4.707 4.776 -0.069 RESID 107 (D): CB 42.812 42.812 44.483 -1.671 RESID 107 (D): H 7.930 7.930 7.721 0.209 RESID 108 (V): N 121.656 121.656 119.707 1.949 RESID 108 (V): HA 5.028 5.028 4.630 0.398 RESID 108 (V): CA 61.796 61.796 61.310 0.486 RESID 108 (V): CB 36.484 36.484 34.813 1.671 RESID 108 (V): H 8.325 8.325 8.365 -0.040 RESID 109 (K): N 126.798 126.798 127.862 -1.064 RESID 109 (K): HA 4.676 4.676 4.690 -0.014 RESID 109 (K): CB 37.187 37.187 35.127 2.060 RESID 109 (K): H 9.417 9.417 8.795 0.622 RESID 110 (V): N 121.892 121.892 122.481 -0.589 RESID 110 (V): HA 4.676 4.676 4.415 0.261 RESID 110 (V): CB 33.672 33.672 33.718 -0.046 RESID 110 (V): H 8.206 8.206 8.169 0.037 RESID 111 (F): N 126.578 126.578 127.676 -1.098 RESID 111 (F): HA 4.995 4.995 4.837 0.158 RESID 111 (F): CA 56.172 56.172 55.775 0.397 RESID 111 (F): CB 42.109 42.109 41.048 1.060 RESID 111 (F): H 9.459 9.459 8.928 0.531 RESID 112 (N): N 121.797 121.797 120.992 0.805 RESID 112 (N): HA 5.425 5.425 5.155 0.270 RESID 112 (N): CA 52.656 52.656 51.716 0.940 RESID 112 (N): CB 42.109 42.109 41.724 0.385 RESID 112 (N): H 10.663 10.663 8.499 2.164 RESID 113 (R): N 130.516 130.516 124.899 5.617 RESID 113 (R): HA 4.435 4.435 4.429 0.006 RESID 113 (R): CA 59.687 59.687 58.947 0.740 RESID 113 (R): CB 30.859 30.859 29.863 0.996 RESID 113 (R): H 9.138 9.138 8.864 0.274 RESID 114 (E): N 119.008 119.008 118.610 0.398 RESID 114 (E): HA 4.142 4.142 4.153 -0.011 RESID 114 (E): CA 58.281 58.281 58.664 -0.383 RESID 114 (E): CB 29.453 29.453 28.806 0.647 RESID 114 (E): H 8.924 8.924 8.407 0.517 RESID 115 (D): N 116.593 116.593 117.528 -0.935 RESID 115 (D): HA 4.869 4.869 4.551 0.318 RESID 115 (D): CA 54.062 54.062 54.307 -0.245 RESID 115 (D): CB 42.109 42.109 41.513 0.596 RESID 115 (D): H 7.356 7.356 7.732 -0.376 RESID 116 (G): N 106.689 106.689 107.451 -0.762 RESID 116 (G): CA 44.922 44.922 44.654 0.268 RESID 116 (G): H 7.918 7.918 7.602 0.316 RESID 117 (D): N 119.329 119.329 121.623 -2.294 RESID 117 (D): HA 4.632 4.632 4.764 -0.132 RESID 117 (D): CA 55.468 55.468 53.594 1.874 RESID 117 (D): CB 41.406 41.406 41.963 -0.557 RESID 117 (D): H 7.220 7.220 7.831 -0.611 RESID 118 (E): N 123.484 123.484 124.865 -1.381 RESID 118 (E): HA 4.240 4.240 4.355 -0.115 RESID 118 (E): CA 56.875 56.875 56.716 0.159 RESID 118 (E): CB 29.453 29.453 30.639 -1.186 RESID 118 (E): H 8.626 8.626 8.576 0.050 RESID 119 (L): N 129.139 129.139 125.142 3.997 RESID 119 (L): HA 4.759 4.759 4.773 -0.014 RESID 119 (L): CB 44.219 44.219 43.445 0.774 RESID 119 (L): H 8.106 8.106 8.275 -0.169 RESID 120 (P): CB 31.914 31.914 31.368 0.546 RESID 121 (P): HA 4.269 4.269 4.347 -0.078 RESID 121 (P): CA 63.906 63.906 63.694 0.212 RESID 121 (P): CB 31.563 31.563 31.263 0.300 RESID 122 (G): N 112.656 112.656 111.321 1.335 RESID 122 (G): CA 45.625 45.625 44.808 0.817 RESID 122 (G): H 8.827 8.827 8.541 0.286 RESID 123 (V): N 119.406 119.406 119.750 -0.344 RESID 123 (V): HA 4.017 4.017 4.468 -0.451 RESID 123 (V): CA 62.851 62.851 61.790 1.061 RESID 123 (V): CB 32.266 32.266 33.312 -1.046 RESID 123 (V): H 7.845 7.845 7.423 0.422 RESID 124 (N): N 124.609 124.609 119.604 5.005 RESID 124 (N): HA 4.877 4.877 4.951 -0.074 RESID 124 (N): CA 54.765 54.765 52.912 1.853 RESID 124 (N): CB 40.000 40.000 41.296 -1.296 RESID 124 (N): H 9.206 9.206 8.710 0.496 RESID 125 (Q): N 117.959 117.959 115.282 2.677 RESID 125 (Q): HA 5.234 5.234 4.678 0.556 RESID 125 (Q): CA 56.172 56.172 55.123 1.049 RESID 125 (Q): CB 33.672 33.672 33.008 0.664 RESID 125 (Q): H 7.756 7.756 7.521 0.235 RESID 126 (L): N 125.559 125.559 121.880 3.679 RESID 126 (L): HA 5.261 5.261 5.029 0.232 RESID 126 (L): CA 54.765 54.765 54.800 -0.035 RESID 126 (L): CB 47.734 47.734 46.370 1.364 RESID 126 (L): H 8.866 8.866 8.304 0.562 RESID 127 (V): N 126.578 126.578 125.947 0.631 RESID 127 (V): HA 5.127 5.127 4.711 0.416 RESID 127 (V): CA 60.390 60.390 59.910 0.480 RESID 127 (V): CB 35.078 35.078 34.999 0.079 RESID 127 (V): H 9.367 9.367 9.030 0.337 RESID 128 (R): N 126.578 126.578 127.989 -1.411 RESID 128 (R): HA 5.259 5.259 4.910 0.349 RESID 128 (R): CA 54.765 54.765 54.296 0.469 RESID 128 (R): CB 33.672 33.672 33.220 0.452 RESID 128 (R): H 9.502 9.502 8.625 0.877 RESID 129 (V): N 123.977 123.977 122.700 1.277 RESID 129 (V): HA 4.489 4.489 4.319 0.170 RESID 129 (V): CA 61.093 61.093 61.563 -0.470 RESID 129 (V): CB 35.078 35.078 33.826 1.252 RESID 129 (V): H 9.051 9.051 8.309 0.742 RESID 130 (Y): N 124.673 124.673 124.796 -0.123 RESID 130 (Y): HA 5.419 5.419 4.847 0.572 RESID 130 (Y): CA 56.172 56.172 56.580 -0.408 RESID 130 (Y): CB 39.297 39.297 41.609 -2.312 RESID 130 (Y): H 8.650 8.650 8.739 -0.088 RESID 131 (I): N 125.227 125.227 123.356 1.871 RESID 131 (I): HA 4.869 4.869 4.690 0.179 RESID 131 (I): CB 40.000 40.000 41.266 -1.266 RESID 131 (I): H 9.509 9.509 8.415 1.094 RESID 132 (V): N 126.859 126.859 125.614 1.245 RESID 132 (V): HA 4.729 4.729 4.542 0.187 RESID 132 (V): CA 61.093 61.093 60.365 0.728 RESID 132 (V): CB 33.672 33.672 32.623 1.049 RESID 132 (V): H 9.606 9.606 8.105 1.501 RESID 133 (Q): N 128.406 128.406 124.329 4.077 RESID 133 (Q): HA 4.751 4.751 4.596 0.155 RESID 133 (Q): CA 54.765 54.765 54.507 0.258 RESID 133 (Q): CB 31.563 31.563 29.350 2.213 RESID 133 (Q): H 9.153 9.153 8.125 1.028 RESID 134 (K): N 122.929 122.929 125.827 -2.898 RESID 134 (K): HA 4.725 4.725 4.513 0.212 RESID 134 (K): CA 56.172 56.172 56.058 0.114 RESID 134 (K): CB 33.320 33.320 33.051 0.269 RESID 134 (K): H 8.561 8.561 8.526 0.035 RESID 135 (R): N 123.484 123.484 124.569 -1.085 RESID 135 (R): HA 4.503 4.503 4.603 -0.100 RESID 135 (R): CA 55.468 55.468 55.409 0.059 RESID 135 (R): CB 32.266 32.266 32.003 0.263 RESID 135 (R): H 8.596 8.596 8.508 0.088 RESID 136 (K): N 123.906 123.906 121.868 2.038 RESID 136 (K): HA 4.467 4.467 4.499 -0.032 RESID 136 (K): CA 56.172 56.172 55.763 0.409 RESID 136 (K): CB 32.969 32.969 33.201 -0.232 RESID 136 (K): H 8.608 8.608 8.347 0.261 RESID 137 (I): N 123.571 123.571 119.640 3.931 RESID 137 (I): HA 4.184 4.184 3.986 0.198 RESID 137 (I): CA 61.093 61.093 61.169 -0.076 RESID 137 (I): CB 38.594 38.594 38.613 -0.019 RESID 137 (I): H 8.353 8.353 8.151 0.202 RESID 138 (S): N 119.547 119.547 117.952 1.595 RESID 138 (S): HA 4.503 4.503 4.423 0.080 RESID 138 (S): CA 58.281 58.281 58.990 -0.709 RESID 138 (S): CB 63.906 63.906 63.804 0.102 RESID 138 (S): H 8.410 8.410 8.251 0.159 RESID 139 (E): N 123.281 123.281 127.723 -4.442 RESID 139 (E): HA 4.307 4.307 4.482 -0.175 RESID 139 (E): CA 56.875 56.875 56.524 0.351 RESID 139 (E): CB 30.156 30.156 31.165 -1.009 RESID 139 (E): H 8.489 8.489 8.698 -0.209 RESID 140 (G): N 109.792 109.792 106.465 3.327 RESID 140 (G): CA 45.625 45.625 45.100 0.525 RESID 140 (G): H 8.418 8.418 8.265 0.153 N HA C CA CB H RESID 5 (Y): 0.305 -0.394 ----- 1.948 -1.286 0.046 RESID 6 (T): -0.475 0.116 ----- 1.774 0.793 -0.232 RESID 7 (S): -0.322 -0.255 ----- -0.269 0.489 0.270 RESID 8 (I): 0.719 0.319 ----- -0.843 1.663 -0.120 RESID 9 (H): -1.342 -0.217 ----- ----- -0.132 0.034 RESID 10 (I): 5.737 0.226 ----- ----- -3.018 -0.463 RESID 11 (E): 3.259 0.146 ----- -1.141 1.627 0.004 RESID 12 (E): 3.682 0.430 ----- -1.416 2.154 0.004 RESID 13 (Y): -0.527 0.031 ----- ----- 1.593 0.453 RESID 14 (E): -4.836 1.010 ----- -0.423 1.616 0.021 RESID 15 (S): -1.214 -0.057 ----- -0.661 1.839 0.840 RESID 16 (E): 0.145 0.331 ----- -0.509 -0.817 0.275 RESID 17 (A): -2.674 0.617 ----- -1.412 0.583 0.545 RESID 18 (R): 0.883 0.180 ----- -0.307 2.771 1.671 RESID 19 (D): -2.667 0.121 ----- 0.841 0.300 -0.156 RESID 20 (T): -1.135 0.610 ----- 0.154 3.366 -0.534 RESID 21 (K): ----- -0.264 ----- 1.237 0.596 ----- RESID 22 (L): -3.281 0.060 ----- -0.445 1.046 0.467 RESID 23 (G): -1.103 ----- ----- -0.897 ----- 0.003 RESID 24 (P): ----- 0.288 ----- 1.499 -1.841 ----- RESID 25 (E): -0.253 0.231 ----- -0.736 0.876 -0.649 RESID 26 (E): 0.284 0.185 ----- -1.022 3.019 0.542 RESID 27 (I): 5.369 0.743 ----- -1.047 -1.764 -0.150 RESID 28 (T): 3.093 -0.117 ----- -1.022 -2.633 -0.166 RESID 29 (R): 0.422 -0.465 ----- 0.217 0.822 -0.396 RESID 30 (D): 0.380 -0.106 ----- -0.479 -4.035 0.064 RESID 31 (I): 0.015 -0.447 ----- 0.973 4.006 -0.698 RESID 32 (P): ----- -0.297 ----- 0.561 -0.195 ----- RESID 33 (N): 0.214 -0.034 ----- 0.890 0.611 0.135 RESID 34 (V): -2.021 -0.011 ----- 0.670 -0.180 -0.102 RESID 35 (G): 1.263 ----- ----- -0.150 ----- 0.323 RESID 36 (E): -2.449 -0.128 ----- 1.268 -0.206 -0.400 RESID 37 (D): -2.942 -0.105 ----- -0.318 -0.072 0.012 RESID 38 (A): 0.741 0.150 ----- -1.049 -0.411 0.058 RESID 39 (L): 5.435 -0.503 ----- 1.207 1.861 0.114 RESID 40 (R): -3.604 0.101 ----- 0.479 0.967 -0.887 RESID 41 (N): -1.038 0.282 ----- -0.714 0.584 0.638 RESID 42 (L): -1.821 0.404 ----- -2.583 0.131 0.298 RESID 43 (D): 0.673 -0.370 ----- -0.296 -2.886 0.844 RESID 44 (D): -5.047 -0.195 ----- 0.017 -0.484 -0.626 RESID 45 (R): 1.150 0.122 ----- -1.372 1.020 0.365 RESID 46 (G): -6.700 ----- ----- -0.128 ----- -0.595 RESID 47 (V): 1.832 0.115 ----- 2.158 -1.557 0.767 RESID 48 (I): 4.957 0.231 ----- -1.214 1.860 -0.250 RESID 49 (R): -4.392 0.019 ----- 1.337 -0.546 -0.411 RESID 50 (I): 0.622 -0.328 ----- 1.585 ----- -0.054 RESID 51 (G): 2.328 ----- ----- -0.094 ----- -0.317 RESID 52 (A): -1.938 -0.423 ----- 1.985 -1.460 0.029 RESID 53 (E): -2.239 0.741 ----- ----- 0.571 -0.158 RESID 54 (V): -5.409 0.906 ----- -2.597 2.036 0.927 RESID 55 (K): 0.131 0.219 ----- -1.104 1.014 1.401 RESID 56 (D): -2.259 -0.519 ----- 0.019 -0.030 -0.431 RESID 57 (G): 0.570 ----- ----- 0.493 ----- 0.122 RESID 58 (D): -0.493 -0.270 ----- 2.071 0.558 0.323 RESID 59 (L): -3.702 -0.252 ----- 1.155 1.776 0.196 RESID 60 (L): 2.725 0.654 ----- ----- 4.765 1.049 RESID 61 (V): -0.221 0.452 ----- 0.800 1.400 0.003 RESID 62 (G): 4.081 ----- ----- 1.229 ----- 1.227 RESID 63 (K): 1.263 0.613 ----- 0.716 -0.532 1.033 RESID 64 (V): -7.675 0.879 ----- -2.233 1.008 0.395 RESID 65 (T): 2.323 -0.309 ----- 1.171 3.219 0.654 RESID 66 (P): ----- 0.051 ----- 1.089 0.380 ----- RESID 67 (K): 2.982 -0.203 ----- 1.274 -1.194 0.540 RESID 68 (G): 2.099 ----- ----- 0.742 ----- 0.538 RESID 69 (V): -0.245 -0.168 ----- -0.650 -0.065 -0.078 RESID 70 (T): 1.222 0.100 ----- -1.567 0.911 0.264 RESID 71 (E): 1.056 -0.181 ----- 0.384 2.100 -0.295 RESID 72 (L): 1.925 0.066 ----- 0.372 -0.652 0.444 RESID 73 (T): 1.420 -0.215 ----- 1.157 -0.268 1.049 RESID 74 (A): 1.371 -0.127 ----- 0.512 -0.326 0.075 RESID 75 (E): -0.276 -0.038 ----- 0.780 -0.023 0.549 RESID 76 (E): 0.554 -0.187 ----- -0.109 1.569 0.331 RESID 77 (R): 0.502 -0.028 ----- -0.154 0.206 -0.032 RESID 78 (L): 3.255 -0.258 ----- 0.066 0.106 0.194 RESID 79 (L): -1.877 0.229 ----- -0.717 0.755 0.338 RESID 80 (H): -0.940 0.179 ----- -2.257 0.572 0.216 RESID 81 (A): 1.308 0.043 ----- -0.285 0.596 0.161 RESID 82 (I): -0.879 0.095 ----- -0.533 1.357 0.414 RESID 83 (F): 2.380 0.300 ----- -0.722 0.277 0.037 RESID 84 (G): 4.263 ----- ----- 0.157 ----- 0.156 RESID 85 (E): 3.499 -0.261 ----- 2.454 -3.208 0.508 RESID 86 (K): 2.128 -0.240 ----- -0.437 0.184 -0.072 RESID 87 (A): -1.993 -0.302 ----- 1.287 -0.892 -0.289 RESID 88 (R): 0.577 -0.197 ----- 0.320 -0.645 -0.133 RESID 89 (E): -0.830 -0.041 ----- -0.332 -0.887 -0.071 RESID 90 (V): -6.994 0.751 ----- -0.837 1.662 -0.204 RESID 91 (R): -4.534 0.144 ----- ----- 0.754 -0.002 RESID 92 (D): -1.072 0.012 ----- ----- 1.128 0.223 RESID 93 (T): 12.743 0.110 ----- -0.634 -3.118 1.480 RESID 94 (S): 0.934 0.018 ----- 1.607 0.070 0.901 RESID 95 (L): 3.360 0.228 ----- ----- 0.498 0.465 RESID 96 (R): 4.899 0.517 ----- -1.681 2.895 0.177 RESID 97 (V): -1.601 -1.059 ----- 2.840 -2.707 0.474 RESID 98 (P): ----- -0.056 ----- 0.098 0.253 ----- RESID 99 (H): -0.820 -0.010 ----- 0.324 -0.227 -0.060 RESID 100 (G): -0.558 ----- ----- 0.359 ----- 0.768 RESID 101 (G): -1.020 ----- ----- 0.020 ----- 0.387 RESID 102 (G): -2.405 ----- ----- 0.166 ----- 0.017 RESID 103 (G): 0.247 ----- ----- 2.477 ----- 0.521 RESID 104 (I): 3.557 0.670 ----- -1.979 -2.040 0.644 RESID 105 (I): -0.788 -0.103 ----- -0.599 -0.736 0.717 RESID 106 (H): 7.756 -0.257 ----- 1.795 2.008 0.957 RESID 107 (D): -6.802 -0.069 ----- ----- -1.671 0.209 RESID 108 (V): 1.949 0.398 ----- 0.486 1.671 -0.040 RESID 109 (K): -1.064 -0.014 ----- ----- 2.060 0.622 RESID 110 (V): -0.589 0.261 ----- ----- -0.046 0.037 RESID 111 (F): -1.098 0.158 ----- 0.397 1.060 0.531 RESID 112 (N): 0.805 0.270 ----- 0.940 0.385 2.164 RESID 113 (R): 5.617 0.006 ----- 0.740 0.996 0.274 RESID 114 (E): 0.398 -0.011 ----- -0.383 0.647 0.517 RESID 115 (D): -0.935 0.318 ----- -0.245 0.596 -0.376 RESID 116 (G): -0.762 ----- ----- 0.268 ----- 0.316 RESID 117 (D): -2.294 -0.132 ----- 1.874 -0.557 -0.611 RESID 118 (E): -1.381 -0.115 ----- 0.159 -1.186 0.050 RESID 119 (L): 3.997 -0.014 ----- ----- 0.774 -0.169 RESID 120 (P): ----- ----- ----- ----- 0.546 ----- RESID 121 (P): ----- -0.078 ----- 0.212 0.300 ----- RESID 122 (G): 1.335 ----- ----- 0.817 ----- 0.286 RESID 123 (V): -0.344 -0.451 ----- 1.061 -1.046 0.422 RESID 124 (N): 5.005 -0.074 ----- 1.853 -1.296 0.496 RESID 125 (Q): 2.677 0.556 ----- 1.049 0.664 0.235 RESID 126 (L): 3.679 0.232 ----- -0.035 1.364 0.562 RESID 127 (V): 0.631 0.416 ----- 0.480 0.079 0.337 RESID 128 (R): -1.411 0.349 ----- 0.469 0.452 0.877 RESID 129 (V): 1.277 0.170 ----- -0.470 1.252 0.742 RESID 130 (Y): -0.123 0.572 ----- -0.408 -2.312 -0.088 RESID 131 (I): 1.871 0.179 ----- ----- -1.266 1.094 RESID 132 (V): 1.245 0.187 ----- 0.728 1.049 1.501 RESID 133 (Q): 4.077 0.155 ----- 0.258 2.213 1.028 RESID 134 (K): -2.898 0.212 ----- 0.114 0.269 0.035 RESID 135 (R): -1.085 -0.100 ----- 0.059 0.263 0.088 RESID 136 (K): 2.038 -0.032 ----- 0.409 -0.232 0.261 RESID 137 (I): 3.931 0.198 ----- -0.076 -0.019 0.202 RESID 138 (S): 1.595 0.080 ----- -0.709 0.102 0.159 RESID 139 (E): -4.442 -0.175 ----- 0.351 -1.009 -0.209 RESID 140 (G): 3.327 ----- ----- 0.525 ----- 0.153 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 130 Average Difference: -0.259 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 150 Average Difference: -0.056 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 123 Average Difference: -0.171 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 121 Average Difference: -0.284 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 130 Average Difference: -0.248 +/- 0.506 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 122.610 -3.485 RESID 4 (V): HA 4.070 4.070 4.469 -0.399 RESID 4 (V): CA 62.500 62.500 61.881 0.619 RESID 4 (V): CB 32.969 32.969 33.978 -1.009 RESID 4 (V): H 7.998 7.998 8.146 -0.148 RESID 5 (Y): N 122.640 122.640 123.371 -0.731 RESID 5 (Y): HA 4.674 4.674 4.851 -0.177 RESID 5 (Y): CA 58.281 58.281 56.952 1.329 RESID 5 (Y): CB 38.594 38.594 39.308 -0.714 RESID 5 (Y): H 8.305 8.305 8.347 -0.042 RESID 6 (T): N 114.861 114.861 116.429 -1.568 RESID 6 (T): HA 4.548 4.548 4.406 0.142 RESID 6 (T): CA 61.796 61.796 60.975 0.821 RESID 6 (T): CB 70.234 70.234 69.737 0.497 RESID 6 (T): H 8.003 8.003 8.544 -0.541 RESID 7 (S): N 118.140 118.140 117.497 0.643 RESID 7 (S): HA 4.600 4.600 4.402 0.198 RESID 7 (S): CA 57.578 57.578 58.738 -1.160 RESID 7 (S): CB 64.609 64.609 63.502 1.107 RESID 7 (S): H 8.487 8.487 8.135 0.352 RESID 8 (I): N 121.375 121.375 120.457 0.918 RESID 8 (I): HA 4.627 4.627 4.276 0.351 RESID 8 (I): CA 60.390 60.390 61.479 -1.089 RESID 8 (I): CB 40.000 40.000 38.406 1.594 RESID 8 (I): H 8.139 8.139 8.144 -0.005 RESID 9 (H): N 125.734 125.734 126.093 -0.359 RESID 9 (H): HA 4.768 4.768 4.744 0.024 RESID 9 (H): CB 32.617 32.617 33.874 -1.257 RESID 9 (H): H 8.743 8.743 8.531 0.212 RESID 10 (I): N 125.875 125.875 122.092 3.783 RESID 10 (I): HA 4.806 4.806 4.603 0.203 RESID 10 (I): CB 39.297 39.297 38.906 0.392 RESID 10 (I): H 8.035 8.035 8.755 -0.720 RESID 11 (E): N 129.438 129.438 128.745 0.693 RESID 11 (E): HA 4.472 4.472 4.400 0.072 RESID 11 (E): CA 54.062 54.062 55.646 -1.584 RESID 11 (E): CB 32.617 32.617 31.297 1.320 RESID 11 (E): H 8.934 8.934 8.862 0.072 RESID 12 (E): N 123.983 123.983 119.811 4.172 RESID 12 (E): HA 4.752 4.752 4.702 0.050 RESID 12 (E): CA 54.062 54.062 54.858 -0.796 RESID 12 (E): CB 32.617 32.617 30.838 1.779 RESID 12 (E): H 8.192 8.192 8.297 -0.105 RESID 13 (Y): N 122.826 122.826 124.011 -1.185 RESID 13 (Y): HA 4.741 4.741 4.706 0.035 RESID 13 (Y): CB 42.812 42.812 41.299 1.513 RESID 13 (Y): H 8.926 8.926 8.081 0.845 RESID 14 (E): N 119.329 119.329 121.170 -1.841 RESID 14 (E): HA 5.647 5.647 4.742 0.905 RESID 14 (E): CA 54.765 54.765 55.246 -0.481 RESID 14 (E): CB 34.375 34.375 32.908 1.467 RESID 14 (E): H 8.716 8.716 8.547 0.169 RESID 15 (S): N 116.172 116.172 117.769 -1.597 RESID 15 (S): HA 4.616 4.616 4.720 -0.104 RESID 15 (S): CA 57.578 57.578 58.728 -1.150 RESID 15 (S): CB 66.015 66.015 64.733 1.282 RESID 15 (S): H 8.922 8.922 8.263 0.659 RESID 16 (E): N 125.172 125.172 126.571 -1.399 RESID 16 (E): HA 5.082 5.082 4.852 0.230 RESID 16 (E): CA 54.062 54.062 53.944 0.118 RESID 16 (E): CB 32.969 32.969 33.512 -0.543 RESID 16 (E): H 8.587 8.587 8.177 0.410 RESID 17 (A): N 124.890 124.890 127.922 -3.032 RESID 17 (A): HA 4.969 4.969 4.337 0.632 RESID 17 (A): CA 50.547 50.547 51.910 -1.363 RESID 17 (A): CB 19.610 19.610 18.947 0.663 RESID 17 (A): H 9.000 9.000 8.490 0.510 RESID 18 (R): N 125.376 125.376 125.488 -0.112 RESID 18 (R): HA 5.175 5.175 4.777 0.398 RESID 18 (R): CA 54.765 54.765 54.901 -0.136 RESID 18 (R): CB 34.375 34.375 30.737 3.638 RESID 18 (R): H 9.624 9.624 8.011 1.613 RESID 19 (D): N 119.828 119.828 125.062 -5.234 RESID 19 (D): HA 4.685 4.685 4.533 0.152 RESID 19 (D): CA 55.117 55.117 54.643 0.474 RESID 19 (D): CB 41.406 41.406 41.747 -0.341 RESID 19 (D): H 8.420 8.420 8.509 -0.089 RESID 20 (T): N 112.948 112.948 115.546 -2.598 RESID 20 (T): HA 4.979 4.979 4.531 0.448 RESID 20 (T): CA 60.390 60.390 60.065 0.325 RESID 20 (T): CB 73.046 73.046 69.781 3.265 RESID 20 (T): H 7.602 7.602 7.914 -0.312 RESID 21 (K): HA 4.146 4.146 4.394 -0.248 RESID 21 (K): CA 58.984 58.984 57.671 1.313 RESID 21 (K): CB 32.266 32.266 31.684 0.582 RESID 22 (L): N 117.346 117.346 121.215 -3.869 RESID 22 (L): HA 4.532 4.532 4.535 -0.003 RESID 22 (L): CA 54.062 54.062 54.598 -0.536 RESID 22 (L): CB 42.812 42.812 42.293 0.519 RESID 22 (L): H 7.848 7.848 7.445 0.403 RESID 23 (G): N 108.437 108.437 109.588 -1.151 RESID 23 (G): CA 43.516 43.516 44.432 -0.916 RESID 23 (G): H 7.407 7.407 7.389 0.018 RESID 24 (P): HA 4.894 4.894 4.573 0.321 RESID 24 (P): CA 63.906 63.906 62.375 1.531 RESID 24 (P): CB 31.563 31.563 33.327 -1.764 RESID 25 (E): N 118.281 118.281 118.353 -0.072 RESID 25 (E): HA 4.621 4.621 4.466 0.155 RESID 25 (E): CA 56.523 56.523 57.027 -0.504 RESID 25 (E): CB 32.266 32.266 31.581 0.685 RESID 25 (E): H 8.341 8.341 8.678 -0.337 RESID 26 (E): N 119.406 119.406 117.925 1.481 RESID 26 (E): HA 4.710 4.710 4.605 0.105 RESID 26 (E): CA 54.765 54.765 55.620 -0.855 RESID 26 (E): CB 33.672 33.672 31.087 2.585 RESID 26 (E): H 8.336 8.336 7.845 0.491 RESID 27 (I): N 127.472 127.472 122.471 5.001 RESID 27 (I): HA 5.009 5.009 4.170 0.839 RESID 27 (I): CA 60.390 60.390 61.877 -1.488 RESID 27 (I): CB 37.187 37.187 38.767 -1.580 RESID 27 (I): H 8.405 8.405 8.569 -0.164 RESID 28 (T): N 124.387 124.387 121.416 2.971 RESID 28 (T): HA 4.492 4.492 4.584 -0.092 RESID 28 (T): CA 59.687 59.687 60.744 -1.057 RESID 28 (T): CB 68.125 68.125 70.631 -2.506 RESID 28 (T): H 8.191 8.191 8.348 -0.157 RESID 29 (R): N 120.568 120.568 120.251 0.317 RESID 29 (R): HA 4.202 4.202 4.636 -0.434 RESID 29 (R): CA 55.468 55.468 54.950 0.518 RESID 29 (R): CB 32.266 32.266 31.110 1.156 RESID 29 (R): H 7.995 7.995 8.479 -0.484 RESID 30 (D): N 123.906 123.906 122.992 0.914 RESID 30 (D): HA 4.619 4.619 4.719 -0.100 RESID 30 (D): CA 53.359 53.359 53.848 -0.489 RESID 30 (D): CB 38.594 38.594 42.167 -3.573 RESID 30 (D): H 8.784 8.784 8.695 0.089 RESID 31 (I): N 123.422 123.422 122.614 0.808 RESID 31 (I): HA 4.063 4.063 4.510 -0.447 RESID 31 (I): CA 57.578 57.578 56.652 0.926 RESID 31 (I): CB 40.703 40.703 36.482 4.221 RESID 31 (I): H 7.404 7.404 8.033 -0.629 RESID 32 (P): HA 4.273 4.273 4.531 -0.258 RESID 32 (P): CA 63.554 63.554 63.012 0.542 RESID 32 (P): CB 32.266 32.266 32.556 -0.290 RESID 33 (N): N 114.027 114.027 114.773 -0.746 RESID 33 (N): HA 4.269 4.269 4.355 -0.086 RESID 33 (N): CA 55.117 55.117 53.921 1.196 RESID 33 (N): CB 37.891 37.891 37.082 0.809 RESID 33 (N): H 8.880 8.880 8.653 0.227 RESID 34 (V): N 117.111 117.111 120.332 -3.221 RESID 34 (V): HA 4.249 4.249 4.205 0.044 RESID 34 (V): CA 62.148 62.148 61.904 0.244 RESID 34 (V): CB 33.672 33.672 33.274 0.398 RESID 34 (V): H 7.328 7.328 7.532 -0.204 RESID 35 (G): N 113.600 113.600 111.661 1.939 RESID 35 (G): CA 44.219 44.219 44.217 0.002 RESID 35 (G): H 8.653 8.653 8.220 0.433 RESID 36 (E): N 118.562 118.562 119.262 -0.700 RESID 36 (E): HA 3.888 3.888 4.113 -0.225 RESID 36 (E): CA 59.687 59.687 58.483 1.204 RESID 36 (E): CB 29.453 29.453 29.730 -0.277 RESID 36 (E): H 8.457 8.457 8.703 -0.246 RESID 37 (D): N 118.140 118.140 116.773 1.367 RESID 37 (D): HA 4.335 4.335 4.469 -0.134 RESID 37 (D): CA 56.875 56.875 55.778 1.097 RESID 37 (D): CB 40.000 40.000 40.679 -0.679 RESID 37 (D): H 8.728 8.728 8.044 0.684 RESID 38 (A): N 120.752 120.752 121.634 -0.882 RESID 38 (A): HA 4.288 4.288 4.295 -0.007 RESID 38 (A): CA 53.359 53.359 54.280 -0.921 RESID 38 (A): CB 18.555 18.555 18.759 -0.204 RESID 38 (A): H 7.642 7.642 8.244 -0.602 RESID 39 (L): N 117.015 117.015 112.214 4.801 RESID 39 (L): HA 4.295 4.295 4.742 -0.447 RESID 39 (L): CA 54.765 54.765 54.147 0.618 RESID 39 (L): CB 43.164 43.164 41.377 1.786 RESID 39 (L): H 7.446 7.446 7.249 0.197 RESID 40 (R): N 118.017 118.017 119.208 -1.191 RESID 40 (R): HA 4.064 4.064 4.118 -0.054 RESID 40 (R): CA 59.687 59.687 58.353 1.334 RESID 40 (R): CB 30.508 30.508 30.388 0.120 RESID 40 (R): H 7.079 7.079 7.623 -0.544 RESID 41 (N): N 115.439 115.439 116.358 -0.919 RESID 41 (N): HA 4.996 4.996 4.708 0.288 RESID 41 (N): CA 53.359 53.359 53.414 -0.055 RESID 41 (N): CB 39.297 39.297 38.791 0.506 RESID 41 (N): H 9.057 9.057 8.335 0.722 RESID 42 (L): N 118.703 118.703 121.066 -2.363 RESID 42 (L): HA 4.403 4.403 4.149 0.254 RESID 42 (L): CA 54.062 54.062 56.327 -2.265 RESID 42 (L): CB 42.812 42.812 42.562 0.249 RESID 42 (L): H 7.719 7.719 7.869 -0.150 RESID 43 (D): N 122.791 122.791 124.449 -1.658 RESID 43 (D): HA 4.481 4.481 4.771 -0.290 RESID 43 (D): CA 52.656 52.656 52.861 -0.205 RESID 43 (D): CB 39.648 39.648 43.337 -3.689 RESID 43 (D): H 8.933 8.933 7.978 0.955 RESID 44 (D): N 114.917 114.917 119.875 -4.958 RESID 44 (D): HA 4.278 4.278 4.561 -0.283 RESID 44 (D): CA 56.875 56.875 56.011 0.864 RESID 44 (D): CB 40.000 40.000 40.608 -0.609 RESID 44 (D): H 8.281 8.281 8.778 -0.497 RESID 45 (R): N 118.140 118.140 116.881 1.259 RESID 45 (R): HA 4.366 4.366 4.308 0.058 RESID 45 (R): CA 55.117 55.117 56.388 -1.270 RESID 45 (R): CB 30.859 30.859 30.545 0.314 RESID 45 (R): H 8.500 8.500 8.110 0.390 RESID 46 (G): N 101.828 101.828 107.494 -5.666 RESID 46 (G): CA 45.273 45.273 45.066 0.207 RESID 46 (G): H 7.680 7.680 7.854 -0.174 RESID 47 (V): N 119.955 119.955 117.757 2.198 RESID 47 (V): HA 4.406 4.406 4.469 -0.063 RESID 47 (V): CA 61.796 61.796 59.131 2.665 RESID 47 (V): CB 33.672 33.672 33.822 -0.150 RESID 47 (V): H 8.007 8.007 7.386 0.621 RESID 48 (I): N 128.406 128.406 126.459 1.947 RESID 48 (I): HA 4.202 4.202 3.994 0.208 RESID 48 (I): CA 59.687 59.687 61.033 -1.346 RESID 48 (I): CB 38.945 38.945 36.443 2.502 RESID 48 (I): H 8.145 8.145 8.276 -0.131 RESID 49 (R): N 123.765 123.765 126.656 -2.891 RESID 49 (R): HA 4.328 4.328 4.301 0.027 RESID 49 (R): CA 56.875 56.875 55.782 1.093 RESID 49 (R): CB 31.563 31.563 31.749 -0.186 RESID 49 (R): H 7.447 7.447 8.162 -0.715 RESID 50 (I): N 121.094 121.094 120.438 0.656 RESID 50 (I): HA 3.414 3.414 3.628 -0.214 RESID 50 (I): CA 64.609 64.609 62.961 1.648 RESID 50 (I): H 8.284 8.284 8.227 0.057 RESID 51 (G): N 115.791 115.791 113.600 2.191 RESID 51 (G): CA 44.922 44.922 45.005 -0.083 RESID 51 (G): H 8.679 8.679 8.922 -0.243 RESID 52 (A): N 122.065 122.065 123.243 -1.178 RESID 52 (A): HA 4.246 4.246 4.615 -0.369 RESID 52 (A): CA 52.656 52.656 50.760 1.896 RESID 52 (A): CB 18.906 18.906 20.380 -1.474 RESID 52 (A): H 7.496 7.496 7.504 -0.008 RESID 53 (E): N 121.468 121.468 123.638 -2.170 RESID 53 (E): HA 4.892 4.892 4.212 0.680 RESID 53 (E): CB 30.508 30.508 30.142 0.366 RESID 53 (E): H 8.427 8.427 8.577 -0.150 RESID 54 (V): N 117.437 117.437 123.389 -5.952 RESID 54 (V): HA 4.979 4.979 4.148 0.831 RESID 54 (V): CA 58.632 58.632 61.457 -2.825 RESID 54 (V): CB 35.781 35.781 32.679 3.102 RESID 54 (V): H 9.002 9.002 8.234 0.768 RESID 55 (K): N 123.906 123.906 122.880 1.026 RESID 55 (K): HA 4.698 4.698 4.560 0.138 RESID 55 (K): CA 53.359 53.359 55.048 -1.689 RESID 55 (K): CB 35.781 35.781 34.622 1.159 RESID 55 (K): H 9.244 9.244 7.897 1.347 RESID 56 (D): N 118.562 118.562 120.763 -2.201 RESID 56 (D): HA 3.764 3.764 4.309 -0.545 RESID 56 (D): CA 56.172 56.172 56.656 -0.484 RESID 56 (D): CB 40.000 40.000 40.974 -0.974 RESID 56 (D): H 8.176 8.176 8.610 -0.434 RESID 57 (G): N 112.515 112.515 114.116 -1.601 RESID 57 (G): CA 45.625 45.625 45.093 0.532 RESID 57 (G): H 8.841 8.841 8.913 -0.072 RESID 58 (D): N 121.375 121.375 122.718 -1.343 RESID 58 (D): HA 4.532 4.532 4.951 -0.419 RESID 58 (D): CA 54.765 54.765 52.701 2.064 RESID 58 (D): CB 41.055 41.055 40.457 0.598 RESID 58 (D): H 8.209 8.209 7.875 0.334 RESID 59 (L): N 119.828 119.828 123.222 -3.394 RESID 59 (L): HA 3.976 3.976 4.267 -0.291 RESID 59 (L): CA 56.875 56.875 54.335 2.540 RESID 59 (L): CB 44.219 44.219 42.300 1.919 RESID 59 (L): H 8.570 8.570 8.430 0.140 RESID 60 (L): N 116.594 116.594 112.818 3.776 RESID 60 (L): HA 4.518 4.518 3.979 0.539 RESID 60 (L): CB 44.922 44.922 40.211 4.712 RESID 60 (L): H 8.816 8.816 7.911 0.905 RESID 61 (V): N 115.656 115.656 116.641 -0.985 RESID 61 (V): HA 4.618 4.618 4.221 0.397 RESID 61 (V): CA 61.093 61.093 61.345 -0.252 RESID 61 (V): CB 36.484 36.484 35.222 1.262 RESID 61 (V): H 7.322 7.322 7.332 -0.010 RESID 62 (G): N 117.191 117.191 113.985 3.206 RESID 62 (G): CA 45.625 45.625 44.454 1.171 RESID 62 (G): H 9.563 9.563 8.293 1.270 RESID 63 (K): N 127.584 127.584 125.933 1.651 RESID 63 (K): HA 5.328 5.328 4.691 0.637 RESID 63 (K): CA 56.172 56.172 55.492 0.680 RESID 63 (K): CB 35.078 35.078 35.518 -0.440 RESID 63 (K): H 8.712 8.712 7.938 0.774 RESID 64 (V): N 114.383 114.383 122.118 -7.735 RESID 64 (V): HA 5.523 5.523 4.835 0.688 RESID 64 (V): CA 57.578 57.578 59.599 -2.021 RESID 64 (V): CB 35.781 35.781 34.575 1.206 RESID 64 (V): H 8.481 8.481 8.033 0.448 RESID 65 (T): N 118.431 118.431 116.233 2.198 RESID 65 (T): HA 4.602 4.602 4.926 -0.324 RESID 65 (T): CA 59.687 59.687 58.362 1.325 RESID 65 (T): CB 72.343 72.343 69.244 3.099 RESID 65 (T): H 8.637 8.637 8.055 0.582 RESID 66 (P): HA 4.557 4.557 4.426 0.131 RESID 66 (P): CA 63.906 63.906 62.694 1.212 RESID 66 (P): CB 32.969 32.969 32.467 0.502 RESID 67 (K): N 122.359 122.359 121.613 0.746 RESID 67 (K): HA 4.391 4.391 4.607 -0.216 RESID 67 (K): CA 56.172 56.172 54.941 1.231 RESID 67 (K): CB 35.078 35.078 35.628 -0.550 RESID 67 (K): H 8.371 8.371 7.982 0.389 RESID 68 (G): N 109.563 109.563 106.572 2.991 RESID 68 (G): CA 44.922 44.922 43.961 0.961 RESID 68 (G): H 8.583 8.583 8.230 0.353 RESID 69 (V): N 118.378 118.378 115.881 2.497 RESID 69 (V): HA 4.032 4.032 4.186 -0.154 RESID 69 (V): CA 63.203 63.203 63.997 -0.794 RESID 69 (V): CB 32.266 32.266 32.359 -0.093 RESID 69 (V): H 8.235 8.235 8.311 -0.076 RESID 70 (T): N 114.484 114.484 113.467 1.017 RESID 70 (T): HA 4.281 4.281 4.154 0.127 RESID 70 (T): CA 62.500 62.500 64.443 -1.943 RESID 70 (T): CB 69.531 69.531 68.858 0.673 RESID 70 (T): H 8.085 8.085 8.071 0.014 RESID 71 (E): N 121.656 121.656 120.450 1.206 RESID 71 (E): HA 4.325 4.325 4.558 -0.233 RESID 71 (E): CA 56.172 56.172 55.230 0.942 RESID 71 (E): CB 30.859 30.859 28.878 1.981 RESID 71 (E): H 8.175 8.175 8.291 -0.116 RESID 72 (L): N 122.219 122.219 120.849 1.370 RESID 72 (L): HA 4.534 4.534 4.328 0.206 RESID 72 (L): CA 54.765 54.765 55.363 -0.598 RESID 72 (L): CB 42.812 42.812 42.944 -0.132 RESID 72 (L): H 7.770 7.770 7.358 0.412 RESID 73 (T): N 114.407 114.407 110.655 3.752 RESID 73 (T): HA 4.405 4.405 4.429 -0.024 RESID 73 (T): CA 61.093 61.093 60.323 0.770 RESID 73 (T): CB 70.937 70.937 71.085 -0.148 RESID 73 (T): H 8.869 8.869 7.979 0.890 RESID 74 (A): N 123.782 123.782 124.954 -1.172 RESID 74 (A): HA 4.026 4.026 4.135 -0.109 RESID 74 (A): CA 55.468 55.468 54.998 0.470 RESID 74 (A): CB 18.203 18.203 18.398 -0.195 RESID 74 (A): H 8.831 8.831 8.751 0.080 RESID 75 (E): N 117.578 117.578 117.351 0.227 RESID 75 (E): HA 4.043 4.043 4.169 -0.126 RESID 75 (E): CA 59.687 59.687 59.128 0.559 RESID 75 (E): CB 29.453 29.453 29.069 0.384 RESID 75 (E): H 8.637 8.637 8.699 -0.062 RESID 76 (E): N 120.042 120.042 119.727 0.315 RESID 76 (E): HA 4.010 4.010 4.179 -0.169 RESID 76 (E): CA 58.281 58.281 58.662 -0.381 RESID 76 (E): CB 30.859 30.859 29.924 0.935 RESID 76 (E): H 7.847 7.847 7.690 0.157 RESID 77 (R): N 119.687 119.687 118.413 1.274 RESID 77 (R): HA 3.975 3.975 4.033 -0.058 RESID 77 (R): CA 58.984 58.984 59.206 -0.222 RESID 77 (R): CB 30.156 30.156 29.927 0.229 RESID 77 (R): H 8.452 8.452 8.586 -0.134 RESID 78 (L): N 120.250 120.250 117.158 3.092 RESID 78 (L): HA 4.210 4.210 4.401 -0.191 RESID 78 (L): CA 56.875 56.875 57.098 -0.223 RESID 78 (L): CB 42.109 42.109 41.895 0.214 RESID 78 (L): H 7.685 7.685 7.422 0.263 RESID 79 (L): N 119.265 119.265 119.894 -0.629 RESID 79 (L): HA 4.208 4.208 3.914 0.294 RESID 79 (L): CA 56.875 56.875 57.852 -0.977 RESID 79 (L): CB 42.109 42.109 41.315 0.794 RESID 79 (L): H 7.679 7.679 7.180 0.499 RESID 80 (H): N 118.348 118.348 119.143 -0.795 RESID 80 (H): HA 4.422 4.422 4.285 0.137 RESID 80 (H): CA 57.578 57.578 59.933 -2.355 RESID 80 (H): CB 30.156 30.156 29.861 0.294 RESID 80 (H): H 8.127 8.127 8.022 0.105 RESID 81 (A): N 122.359 122.359 121.029 1.330 RESID 81 (A): HA 4.204 4.204 4.189 0.015 RESID 81 (A): CA 54.062 54.062 54.361 -0.299 RESID 81 (A): CB 18.906 18.906 18.286 0.620 RESID 81 (A): H 7.908 7.908 7.730 0.178 RESID 82 (I): N 117.705 117.705 118.482 -0.777 RESID 82 (I): HA 3.972 3.972 3.764 0.208 RESID 82 (I): CA 62.500 62.500 62.891 -0.391 RESID 82 (I): CB 38.594 38.594 36.927 1.667 RESID 82 (I): H 7.780 7.780 7.298 0.482 RESID 83 (F): N 120.528 120.528 118.238 2.290 RESID 83 (F): HA 4.633 4.633 4.337 0.296 RESID 83 (F): CA 58.281 58.281 58.936 -0.655 RESID 83 (F): CB 40.000 40.000 39.706 0.294 RESID 83 (F): H 8.227 8.227 7.838 0.389 RESID 84 (G): N 110.328 110.328 106.597 3.731 RESID 84 (G): CA 45.625 45.625 45.489 0.136 RESID 84 (G): H 8.157 8.157 8.035 0.122 RESID 85 (E): N 120.975 120.975 117.857 3.118 RESID 85 (E): HA 4.234 4.234 4.449 -0.215 RESID 85 (E): CA 57.226 57.226 54.456 2.770 RESID 85 (E): CB 30.156 30.156 33.461 -3.305 RESID 85 (E): H 8.374 8.374 7.747 0.627 RESID 86 (K): N 121.202 121.202 119.795 1.407 RESID 86 (K): HA 4.291 4.291 4.335 -0.044 RESID 86 (K): CA 56.172 56.172 56.627 -0.455 RESID 86 (K): CB 32.969 32.969 32.509 0.460 RESID 86 (K): H 8.230 8.230 8.257 -0.027 RESID 87 (A): N 124.596 124.596 125.981 -1.385 RESID 87 (A): HA 4.236 4.236 4.509 -0.273 RESID 87 (A): CA 52.656 52.656 51.202 1.454 RESID 87 (A): CB 19.610 19.610 20.836 -1.226 RESID 87 (A): H 8.179 8.179 8.221 -0.042 RESID 88 (R): N 120.688 120.688 119.924 0.764 RESID 88 (R): HA 4.344 4.344 4.582 -0.238 RESID 88 (R): CA 56.172 56.172 55.616 0.556 RESID 88 (R): CB 30.859 30.859 31.477 -0.618 RESID 88 (R): H 8.274 8.274 8.496 -0.222 RESID 89 (E): N 124.469 124.469 123.603 0.866 RESID 89 (E): HA 4.575 4.575 4.635 -0.060 RESID 89 (E): CA 55.468 55.468 55.805 -0.337 RESID 89 (E): CB 30.156 30.156 31.246 -1.090 RESID 89 (E): H 8.632 8.632 8.641 -0.009 RESID 90 (V): N 114.440 114.440 120.469 -6.029 RESID 90 (V): HA 5.047 5.047 4.319 0.728 RESID 90 (V): CA 58.984 58.984 60.249 -1.265 RESID 90 (V): CB 36.484 36.484 35.486 0.998 RESID 90 (V): H 8.246 8.246 8.413 -0.167 RESID 91 (R): N 118.602 118.602 123.830 -5.228 RESID 91 (R): HA 4.771 4.771 4.674 0.097 RESID 91 (R): CB 33.672 33.672 32.850 0.822 RESID 91 (R): H 9.062 9.062 9.136 -0.074 RESID 92 (D): N 121.656 121.656 124.084 -2.428 RESID 92 (D): HA 4.754 4.754 4.727 0.027 RESID 92 (D): CB 41.406 41.406 40.194 1.212 RESID 92 (D): H 8.770 8.770 8.545 0.225 RESID 93 (T): N 124.654 124.654 116.288 8.366 RESID 93 (T): HA 4.586 4.586 4.435 0.151 RESID 93 (T): CA 60.390 60.390 60.547 -0.157 RESID 93 (T): CB 66.718 66.718 69.186 -2.468 RESID 93 (T): H 9.253 9.253 8.082 1.171 RESID 94 (S): N 117.437 117.437 116.076 1.361 RESID 94 (S): HA 4.455 4.455 4.417 0.038 RESID 94 (S): CA 60.390 60.390 57.613 2.777 RESID 94 (S): CB 63.906 63.906 64.223 -0.317 RESID 94 (S): H 8.564 8.564 7.630 0.934 RESID 95 (L): N 125.594 125.594 122.128 3.466 RESID 95 (L): HA 4.684 4.684 4.405 0.279 RESID 95 (L): CB 43.516 43.516 43.230 0.286 RESID 95 (L): H 8.964 8.964 8.362 0.602 RESID 96 (R): N 128.669 128.669 122.475 6.194 RESID 96 (R): HA 5.061 5.061 4.532 0.529 RESID 96 (R): CA 54.062 54.062 55.606 -1.544 RESID 96 (R): CB 34.375 34.375 31.222 3.153 RESID 96 (R): H 8.709 8.709 8.318 0.391 RESID 97 (V): N 121.375 121.375 123.646 -2.271 RESID 97 (V): HA 3.386 3.386 4.463 -1.077 RESID 97 (V): CA 61.093 61.093 58.364 2.729 RESID 97 (V): CB 32.266 32.266 34.930 -2.664 RESID 97 (V): H 8.745 8.745 8.400 0.345 RESID 98 (P): HA 4.543 4.543 4.593 -0.050 RESID 98 (P): CA 62.500 62.500 62.119 0.381 RESID 98 (P): CB 32.969 32.969 32.631 0.338 RESID 99 (H): N 118.140 118.140 115.491 2.649 RESID 99 (H): HA 4.272 4.272 4.542 -0.270 RESID 99 (H): CA 58.281 58.281 56.670 1.611 RESID 99 (H): CB 30.156 30.156 29.157 0.999 RESID 99 (H): H 8.368 8.368 8.273 0.095 RESID 100 (G): N 116.101 116.101 115.230 0.871 RESID 100 (G): CA 45.625 45.625 45.381 0.244 RESID 100 (G): H 9.411 9.411 8.894 0.517 RESID 101 (G): N 108.798 108.798 109.627 -0.829 RESID 101 (G): CA 45.625 45.625 45.587 0.038 RESID 101 (G): H 8.399 8.399 7.899 0.500 RESID 102 (G): N 105.967 105.967 108.525 -2.558 RESID 102 (G): CA 45.625 45.625 45.430 0.195 RESID 102 (G): H 8.310 8.310 8.378 -0.068 RESID 103 (G): N 107.574 107.574 106.947 0.627 RESID 103 (G): CA 46.328 46.328 43.688 2.640 RESID 103 (G): H 8.075 8.075 7.527 0.548 RESID 104 (I): N 122.219 122.219 118.465 3.754 RESID 104 (I): HA 5.075 5.075 4.423 0.652 RESID 104 (I): CA 58.281 58.281 60.201 -1.920 RESID 104 (I): CB 40.703 40.703 42.628 -1.925 RESID 104 (I): H 8.269 8.269 7.608 0.661 RESID 105 (I): N 124.237 124.237 124.160 0.077 RESID 105 (I): HA 4.312 4.312 4.278 0.034 RESID 105 (I): CA 60.390 60.390 61.106 -0.716 RESID 105 (I): CB 34.375 34.375 35.010 -0.635 RESID 105 (I): H 8.965 8.965 8.326 0.639 RESID 106 (H): N 135.053 135.053 128.873 6.180 RESID 106 (H): HA 4.506 4.506 4.720 -0.214 RESID 106 (H): CA 57.578 57.578 56.584 0.994 RESID 106 (H): CB 33.672 33.672 31.710 1.962 RESID 106 (H): H 9.604 9.604 8.544 1.060 RESID 107 (D): N 112.528 112.528 118.921 -6.393 RESID 107 (D): HA 4.707 4.707 4.747 -0.040 RESID 107 (D): CB 42.812 42.812 45.328 -2.516 RESID 107 (D): H 7.930 7.930 7.809 0.121 RESID 108 (V): N 121.656 121.656 120.362 1.294 RESID 108 (V): HA 5.028 5.028 4.487 0.541 RESID 108 (V): CA 61.796 61.796 61.462 0.334 RESID 108 (V): CB 36.484 36.484 34.816 1.668 RESID 108 (V): H 8.325 8.325 8.385 -0.060 RESID 109 (K): N 126.798 126.798 128.450 -1.652 RESID 109 (K): HA 4.676 4.676 4.619 0.057 RESID 109 (K): CB 37.187 37.187 34.576 2.611 RESID 109 (K): H 9.417 9.417 8.410 1.007 RESID 110 (V): N 121.892 121.892 123.347 -1.455 RESID 110 (V): HA 4.676 4.676 4.363 0.313 RESID 110 (V): CB 33.672 33.672 33.863 -0.191 RESID 110 (V): H 8.206 8.206 8.141 0.065 RESID 111 (F): N 126.578 126.578 127.828 -1.250 RESID 111 (F): HA 4.995 4.995 4.882 0.113 RESID 111 (F): CA 56.172 56.172 55.978 0.194 RESID 111 (F): CB 42.109 42.109 41.388 0.721 RESID 111 (F): H 9.459 9.459 9.090 0.369 RESID 112 (N): N 121.797 121.797 120.259 1.538 RESID 112 (N): HA 5.425 5.425 5.131 0.294 RESID 112 (N): CA 52.656 52.656 52.059 0.597 RESID 112 (N): CB 42.109 42.109 41.598 0.511 RESID 112 (N): H 10.663 10.663 8.691 1.972 RESID 113 (R): N 130.516 130.516 122.668 7.848 RESID 113 (R): HA 4.435 4.435 4.272 0.163 RESID 113 (R): CA 59.687 59.687 59.170 0.517 RESID 113 (R): CB 30.859 30.859 29.645 1.214 RESID 113 (R): H 9.138 9.138 8.897 0.241 RESID 114 (E): N 119.008 119.008 119.786 -0.778 RESID 114 (E): HA 4.142 4.142 4.081 0.061 RESID 114 (E): CA 58.281 58.281 58.702 -0.421 RESID 114 (E): CB 29.453 29.453 29.003 0.450 RESID 114 (E): H 8.924 8.924 8.118 0.806 RESID 115 (D): N 116.593 116.593 117.414 -0.821 RESID 115 (D): HA 4.869 4.869 4.566 0.303 RESID 115 (D): CA 54.062 54.062 54.381 -0.319 RESID 115 (D): CB 42.109 42.109 41.472 0.637 RESID 115 (D): H 7.356 7.356 7.808 -0.452 RESID 116 (G): N 106.689 106.689 107.249 -0.560 RESID 116 (G): CA 44.922 44.922 44.615 0.307 RESID 116 (G): H 7.918 7.918 7.684 0.234 RESID 117 (D): N 119.329 119.329 122.086 -2.757 RESID 117 (D): HA 4.632 4.632 4.691 -0.059 RESID 117 (D): CA 55.468 55.468 53.563 1.905 RESID 117 (D): CB 41.406 41.406 40.997 0.409 RESID 117 (D): H 7.220 7.220 7.897 -0.677 RESID 118 (E): N 123.484 123.484 125.035 -1.551 RESID 118 (E): HA 4.240 4.240 4.267 -0.027 RESID 118 (E): CA 56.875 56.875 56.940 -0.064 RESID 118 (E): CB 29.453 29.453 30.405 -0.952 RESID 118 (E): H 8.626 8.626 8.476 0.150 RESID 119 (L): N 129.139 129.139 126.238 2.901 RESID 119 (L): HA 4.759 4.759 4.789 -0.030 RESID 119 (L): CB 44.219 44.219 43.546 0.673 RESID 119 (L): H 8.106 8.106 8.272 -0.166 RESID 120 (P): CB 31.914 31.914 30.807 1.107 RESID 121 (P): HA 4.269 4.269 4.345 -0.076 RESID 121 (P): CA 63.906 63.906 63.778 0.128 RESID 121 (P): CB 31.563 31.563 31.226 0.337 RESID 122 (G): N 112.656 112.656 111.503 1.153 RESID 122 (G): CA 45.625 45.625 44.873 0.752 RESID 122 (G): H 8.827 8.827 8.657 0.170 RESID 123 (V): N 119.406 119.406 119.852 -0.446 RESID 123 (V): HA 4.017 4.017 4.694 -0.676 RESID 123 (V): CA 62.851 62.851 61.422 1.429 RESID 123 (V): CB 32.266 32.266 33.151 -0.885 RESID 123 (V): H 7.845 7.845 7.438 0.407 RESID 124 (N): N 124.609 124.609 119.976 4.633 RESID 124 (N): HA 4.877 4.877 4.870 0.007 RESID 124 (N): CA 54.765 54.765 53.093 1.672 RESID 124 (N): CB 40.000 40.000 41.126 -1.125 RESID 124 (N): H 9.206 9.206 8.661 0.545 RESID 125 (Q): N 117.959 117.959 115.018 2.941 RESID 125 (Q): HA 5.234 5.234 4.642 0.592 RESID 125 (Q): CA 56.172 56.172 55.257 0.915 RESID 125 (Q): CB 33.672 33.672 32.964 0.708 RESID 125 (Q): H 7.756 7.756 7.641 0.115 RESID 126 (L): N 125.559 125.559 122.277 3.282 RESID 126 (L): HA 5.261 5.261 4.966 0.295 RESID 126 (L): CA 54.765 54.765 54.713 0.052 RESID 126 (L): CB 47.734 47.734 45.923 1.811 RESID 126 (L): H 8.866 8.866 8.223 0.643 RESID 127 (V): N 126.578 126.578 125.080 1.498 RESID 127 (V): HA 5.127 5.127 4.671 0.456 RESID 127 (V): CA 60.390 60.390 60.981 -0.591 RESID 127 (V): CB 35.078 35.078 35.707 -0.629 RESID 127 (V): H 9.367 9.367 9.015 0.352 RESID 128 (R): N 126.578 126.578 123.613 2.965 RESID 128 (R): HA 5.259 5.259 5.150 0.109 RESID 128 (R): CA 54.765 54.765 54.243 0.522 RESID 128 (R): CB 33.672 33.672 34.577 -0.904 RESID 128 (R): H 9.502 9.502 8.877 0.625 RESID 129 (V): N 123.977 123.977 120.002 3.975 RESID 129 (V): HA 4.489 4.489 4.463 0.026 RESID 129 (V): CA 61.093 61.093 60.882 0.211 RESID 129 (V): CB 35.078 35.078 34.112 0.966 RESID 129 (V): H 9.051 9.051 8.125 0.926 RESID 130 (Y): N 124.673 124.673 122.449 2.224 RESID 130 (Y): HA 5.419 5.419 5.063 0.356 RESID 130 (Y): CA 56.172 56.172 56.541 -0.369 RESID 130 (Y): CB 39.297 39.297 40.404 -1.107 RESID 130 (Y): H 8.650 8.650 8.533 0.117 RESID 131 (I): N 125.227 125.227 124.163 1.064 RESID 131 (I): HA 4.869 4.869 4.721 0.148 RESID 131 (I): CB 40.000 40.000 41.017 -1.017 RESID 131 (I): H 9.509 9.509 8.927 0.582 RESID 132 (V): N 126.859 126.859 124.771 2.088 RESID 132 (V): HA 4.729 4.729 4.992 -0.263 RESID 132 (V): CA 61.093 61.093 60.392 0.701 RESID 132 (V): CB 33.672 33.672 33.171 0.501 RESID 132 (V): H 9.606 9.606 7.981 1.625 RESID 133 (Q): N 128.406 128.406 126.232 2.174 RESID 133 (Q): HA 4.751 4.751 4.556 0.195 RESID 133 (Q): CA 54.765 54.765 54.349 0.416 RESID 133 (Q): CB 31.563 31.563 29.510 2.053 RESID 133 (Q): H 9.153 9.153 8.555 0.598 RESID 134 (K): N 122.929 122.929 126.408 -3.479 RESID 134 (K): HA 4.725 4.725 4.104 0.621 RESID 134 (K): CA 56.172 56.172 57.163 -0.991 RESID 134 (K): CB 33.320 33.320 32.708 0.612 RESID 134 (K): H 8.561 8.561 8.667 -0.106 RESID 135 (R): N 123.484 123.484 122.955 0.529 RESID 135 (R): HA 4.503 4.503 4.492 0.011 RESID 135 (R): CA 55.468 55.468 55.652 -0.184 RESID 135 (R): CB 32.266 32.266 31.097 1.169 RESID 135 (R): H 8.596 8.596 8.221 0.375 RESID 136 (K): N 123.906 123.906 119.535 4.371 RESID 136 (K): HA 4.467 4.467 4.294 0.173 RESID 136 (K): CA 56.172 56.172 56.258 -0.086 RESID 136 (K): CB 32.969 32.969 32.766 0.203 RESID 136 (K): H 8.608 8.608 8.333 0.275 RESID 137 (I): N 123.571 123.571 117.749 5.822 RESID 137 (I): HA 4.184 4.184 3.916 0.268 RESID 137 (I): CA 61.093 61.093 61.385 -0.292 RESID 137 (I): CB 38.594 38.594 38.311 0.283 RESID 137 (I): H 8.353 8.353 8.084 0.269 RESID 138 (S): N 119.547 119.547 117.579 1.968 RESID 138 (S): HA 4.503 4.503 4.258 0.245 RESID 138 (S): CA 58.281 58.281 59.337 -1.056 RESID 138 (S): CB 63.906 63.906 63.753 0.153 RESID 138 (S): H 8.410 8.410 8.110 0.300 RESID 139 (E): N 123.281 123.281 126.227 -2.946 RESID 139 (E): HA 4.307 4.307 4.126 0.181 RESID 139 (E): CA 56.875 56.875 57.605 -0.730 RESID 139 (E): CB 30.156 30.156 29.809 0.347 RESID 139 (E): H 8.489 8.489 8.697 -0.208 RESID 140 (G): N 109.792 109.792 107.966 1.826 RESID 140 (G): CA 45.625 45.625 45.515 0.110 RESID 140 (G): H 8.418 8.418 8.278 0.140 N HA C CA CB H RESID 5 (Y): -0.731 -0.177 ----- 1.329 -0.714 -0.042 RESID 6 (T): -1.568 0.142 ----- 0.821 0.497 -0.541 RESID 7 (S): 0.643 0.198 ----- -1.160 1.107 0.352 RESID 8 (I): 0.918 0.351 ----- -1.089 1.594 -0.005 RESID 9 (H): -0.359 0.024 ----- ----- -1.257 0.212 RESID 10 (I): 3.783 0.203 ----- ----- 0.392 -0.720 RESID 11 (E): 0.693 0.072 ----- -1.584 1.320 0.072 RESID 12 (E): 4.172 0.050 ----- -0.796 1.779 -0.105 RESID 13 (Y): -1.185 0.035 ----- ----- 1.513 0.845 RESID 14 (E): -1.841 0.905 ----- -0.481 1.467 0.169 RESID 15 (S): -1.597 -0.104 ----- -1.150 1.282 0.659 RESID 16 (E): -1.399 0.230 ----- 0.118 -0.543 0.410 RESID 17 (A): -3.032 0.632 ----- -1.363 0.663 0.510 RESID 18 (R): -0.112 0.398 ----- -0.136 3.638 1.613 RESID 19 (D): -5.234 0.152 ----- 0.474 -0.341 -0.089 RESID 20 (T): -2.598 0.448 ----- 0.325 3.265 -0.312 RESID 21 (K): ----- -0.248 ----- 1.313 0.582 ----- RESID 22 (L): -3.869 -0.003 ----- -0.536 0.519 0.403 RESID 23 (G): -1.151 ----- ----- -0.916 ----- 0.018 RESID 24 (P): ----- 0.321 ----- 1.531 -1.764 ----- RESID 25 (E): -0.072 0.155 ----- -0.504 0.685 -0.337 RESID 26 (E): 1.481 0.105 ----- -0.855 2.585 0.491 RESID 27 (I): 5.001 0.839 ----- -1.488 -1.580 -0.164 RESID 28 (T): 2.971 -0.092 ----- -1.057 -2.506 -0.157 RESID 29 (R): 0.317 -0.434 ----- 0.518 1.156 -0.484 RESID 30 (D): 0.914 -0.100 ----- -0.489 -3.573 0.089 RESID 31 (I): 0.808 -0.447 ----- 0.926 4.221 -0.629 RESID 32 (P): ----- -0.258 ----- 0.542 -0.290 ----- RESID 33 (N): -0.746 -0.086 ----- 1.196 0.809 0.227 RESID 34 (V): -3.221 0.044 ----- 0.244 0.398 -0.204 RESID 35 (G): 1.939 ----- ----- 0.002 ----- 0.433 RESID 36 (E): -0.700 -0.225 ----- 1.204 -0.277 -0.246 RESID 37 (D): 1.367 -0.134 ----- 1.097 -0.679 0.684 RESID 38 (A): -0.882 -0.007 ----- -0.921 -0.204 -0.602 RESID 39 (L): 4.801 -0.447 ----- 0.618 1.786 0.197 RESID 40 (R): -1.191 -0.054 ----- 1.334 0.120 -0.544 RESID 41 (N): -0.919 0.288 ----- -0.055 0.506 0.722 RESID 42 (L): -2.363 0.254 ----- -2.265 0.249 -0.150 RESID 43 (D): -1.658 -0.290 ----- -0.205 -3.689 0.955 RESID 44 (D): -4.958 -0.283 ----- 0.864 -0.609 -0.497 RESID 45 (R): 1.259 0.058 ----- -1.270 0.314 0.390 RESID 46 (G): -5.666 ----- ----- 0.207 ----- -0.174 RESID 47 (V): 2.198 -0.063 ----- 2.665 -0.150 0.621 RESID 48 (I): 1.947 0.208 ----- -1.346 2.502 -0.131 RESID 49 (R): -2.891 0.027 ----- 1.093 -0.186 -0.715 RESID 50 (I): 0.656 -0.214 ----- 1.648 ----- 0.057 RESID 51 (G): 2.191 ----- ----- -0.083 ----- -0.243 RESID 52 (A): -1.178 -0.369 ----- 1.896 -1.474 -0.008 RESID 53 (E): -2.170 0.680 ----- ----- 0.366 -0.150 RESID 54 (V): -5.952 0.831 ----- -2.825 3.102 0.768 RESID 55 (K): 1.026 0.138 ----- -1.689 1.159 1.347 RESID 56 (D): -2.201 -0.545 ----- -0.484 -0.974 -0.434 RESID 57 (G): -1.601 ----- ----- 0.532 ----- -0.072 RESID 58 (D): -1.343 -0.419 ----- 2.064 0.598 0.334 RESID 59 (L): -3.394 -0.291 ----- 2.540 1.919 0.140 RESID 60 (L): 3.776 0.539 ----- ----- 4.712 0.905 RESID 61 (V): -0.985 0.397 ----- -0.252 1.262 -0.010 RESID 62 (G): 3.206 ----- ----- 1.171 ----- 1.270 RESID 63 (K): 1.651 0.637 ----- 0.680 -0.440 0.774 RESID 64 (V): -7.735 0.688 ----- -2.021 1.206 0.448 RESID 65 (T): 2.198 -0.324 ----- 1.325 3.099 0.582 RESID 66 (P): ----- 0.131 ----- 1.212 0.502 ----- RESID 67 (K): 0.746 -0.216 ----- 1.231 -0.550 0.389 RESID 68 (G): 2.991 ----- ----- 0.961 ----- 0.353 RESID 69 (V): 2.497 -0.154 ----- -0.794 -0.093 -0.076 RESID 70 (T): 1.017 0.127 ----- -1.943 0.673 0.014 RESID 71 (E): 1.206 -0.233 ----- 0.942 1.981 -0.116 RESID 72 (L): 1.370 0.206 ----- -0.598 -0.132 0.412 RESID 73 (T): 3.752 -0.024 ----- 0.770 -0.148 0.890 RESID 74 (A): -1.172 -0.109 ----- 0.470 -0.195 0.080 RESID 75 (E): 0.227 -0.126 ----- 0.559 0.384 -0.062 RESID 76 (E): 0.315 -0.169 ----- -0.381 0.935 0.157 RESID 77 (R): 1.274 -0.058 ----- -0.222 0.229 -0.134 RESID 78 (L): 3.092 -0.191 ----- -0.223 0.214 0.263 RESID 79 (L): -0.629 0.294 ----- -0.977 0.794 0.499 RESID 80 (H): -0.795 0.137 ----- -2.355 0.294 0.105 RESID 81 (A): 1.330 0.015 ----- -0.299 0.620 0.178 RESID 82 (I): -0.777 0.208 ----- -0.391 1.667 0.482 RESID 83 (F): 2.290 0.296 ----- -0.655 0.294 0.389 RESID 84 (G): 3.731 ----- ----- 0.136 ----- 0.122 RESID 85 (E): 3.118 -0.215 ----- 2.770 -3.305 0.627 RESID 86 (K): 1.407 -0.044 ----- -0.455 0.460 -0.027 RESID 87 (A): -1.385 -0.273 ----- 1.454 -1.226 -0.042 RESID 88 (R): 0.764 -0.238 ----- 0.556 -0.618 -0.222 RESID 89 (E): 0.866 -0.060 ----- -0.337 -1.090 -0.009 RESID 90 (V): -6.029 0.728 ----- -1.265 0.998 -0.167 RESID 91 (R): -5.228 0.097 ----- ----- 0.822 -0.074 RESID 92 (D): -2.428 0.027 ----- ----- 1.212 0.225 RESID 93 (T): 8.366 0.151 ----- -0.157 -2.468 1.171 RESID 94 (S): 1.361 0.038 ----- 2.777 -0.317 0.934 RESID 95 (L): 3.466 0.279 ----- ----- 0.286 0.602 RESID 96 (R): 6.194 0.529 ----- -1.544 3.153 0.391 RESID 97 (V): -2.271 -1.077 ----- 2.729 -2.664 0.345 RESID 98 (P): ----- -0.050 ----- 0.381 0.338 ----- RESID 99 (H): 2.649 -0.270 ----- 1.611 0.999 0.095 RESID 100 (G): 0.871 ----- ----- 0.244 ----- 0.517 RESID 101 (G): -0.829 ----- ----- 0.038 ----- 0.500 RESID 102 (G): -2.558 ----- ----- 0.195 ----- -0.068 RESID 103 (G): 0.627 ----- ----- 2.640 ----- 0.548 RESID 104 (I): 3.754 0.652 ----- -1.920 -1.925 0.661 RESID 105 (I): 0.077 0.034 ----- -0.716 -0.635 0.639 RESID 106 (H): 6.180 -0.214 ----- 0.994 1.962 1.060 RESID 107 (D): -6.393 -0.040 ----- ----- -2.516 0.121 RESID 108 (V): 1.294 0.541 ----- 0.334 1.668 -0.060 RESID 109 (K): -1.652 0.057 ----- ----- 2.611 1.007 RESID 110 (V): -1.455 0.313 ----- ----- -0.191 0.065 RESID 111 (F): -1.250 0.113 ----- 0.194 0.721 0.369 RESID 112 (N): 1.538 0.294 ----- 0.597 0.511 1.972 RESID 113 (R): 7.848 0.163 ----- 0.517 1.214 0.241 RESID 114 (E): -0.778 0.061 ----- -0.421 0.450 0.806 RESID 115 (D): -0.821 0.303 ----- -0.319 0.637 -0.452 RESID 116 (G): -0.560 ----- ----- 0.307 ----- 0.234 RESID 117 (D): -2.757 -0.059 ----- 1.905 0.409 -0.677 RESID 118 (E): -1.551 -0.027 ----- -0.064 -0.952 0.150 RESID 119 (L): 2.901 -0.030 ----- ----- 0.673 -0.166 RESID 120 (P): ----- ----- ----- ----- 1.107 ----- RESID 121 (P): ----- -0.076 ----- 0.128 0.337 ----- RESID 122 (G): 1.153 ----- ----- 0.752 ----- 0.170 RESID 123 (V): -0.446 -0.676 ----- 1.429 -0.885 0.407 RESID 124 (N): 4.633 0.007 ----- 1.672 -1.125 0.545 RESID 125 (Q): 2.941 0.592 ----- 0.915 0.708 0.115 RESID 126 (L): 3.282 0.295 ----- 0.052 1.811 0.643 RESID 127 (V): 1.498 0.456 ----- -0.591 -0.629 0.352 RESID 128 (R): 2.965 0.109 ----- 0.522 -0.904 0.625 RESID 129 (V): 3.975 0.026 ----- 0.211 0.966 0.926 RESID 130 (Y): 2.224 0.356 ----- -0.369 -1.107 0.117 RESID 131 (I): 1.064 0.148 ----- ----- -1.017 0.582 RESID 132 (V): 2.088 -0.263 ----- 0.701 0.501 1.625 RESID 133 (Q): 2.174 0.195 ----- 0.416 2.053 0.598 RESID 134 (K): -3.479 0.621 ----- -0.991 0.612 -0.106 RESID 135 (R): 0.529 0.011 ----- -0.184 1.169 0.375 RESID 136 (K): 4.371 0.173 ----- -0.086 0.203 0.275 RESID 137 (I): 5.822 0.268 ----- -0.292 0.283 0.269 RESID 138 (S): 1.968 0.245 ----- -1.056 0.153 0.300 RESID 139 (E): -2.946 0.181 ----- -0.730 0.347 -0.208 RESID 140 (G): 1.826 ----- ----- 0.110 ----- 0.140 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 130 Average Difference: -0.334 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 150 Average Difference: -0.057 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 123 Average Difference: -0.138 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 121 Average Difference: -0.359 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 130 Average Difference: -0.245 +/- 0.485 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 119.875 -0.750 RESID 4 (V): HA 4.070 4.070 4.069 0.001 RESID 4 (V): CA 62.500 62.500 61.369 1.131 RESID 4 (V): CB 32.969 32.969 33.127 -0.158 RESID 4 (V): H 7.998 7.998 7.949 0.049 RESID 5 (Y): N 122.640 122.640 124.517 -1.877 RESID 5 (Y): HA 4.674 4.674 4.916 -0.242 RESID 5 (Y): CA 58.281 58.281 56.536 1.745 RESID 5 (Y): CB 38.594 38.594 40.391 -1.797 RESID 5 (Y): H 8.305 8.305 8.276 0.029 RESID 6 (T): N 114.861 114.861 116.116 -1.255 RESID 6 (T): HA 4.548 4.548 4.396 0.152 RESID 6 (T): CA 61.796 61.796 61.814 -0.018 RESID 6 (T): CB 70.234 70.234 69.579 0.655 RESID 6 (T): H 8.003 8.003 8.424 -0.421 RESID 7 (S): N 118.140 118.140 118.127 0.013 RESID 7 (S): HA 4.600 4.600 4.648 -0.048 RESID 7 (S): CA 57.578 57.578 57.739 -0.161 RESID 7 (S): CB 64.609 64.609 64.226 0.383 RESID 7 (S): H 8.487 8.487 8.208 0.279 RESID 8 (I): N 121.375 121.375 120.634 0.741 RESID 8 (I): HA 4.627 4.627 4.290 0.337 RESID 8 (I): CA 60.390 60.390 60.948 -0.558 RESID 8 (I): CB 40.000 40.000 38.868 1.132 RESID 8 (I): H 8.139 8.139 8.218 -0.079 RESID 9 (H): N 125.734 125.734 124.182 1.552 RESID 9 (H): HA 4.768 4.768 4.926 -0.158 RESID 9 (H): CB 32.617 32.617 32.759 -0.142 RESID 9 (H): H 8.743 8.743 8.479 0.264 RESID 10 (I): N 125.875 125.875 120.482 5.393 RESID 10 (I): HA 4.806 4.806 4.737 0.069 RESID 10 (I): CB 39.297 39.297 41.755 -2.458 RESID 10 (I): H 8.035 8.035 8.531 -0.496 RESID 11 (E): N 129.438 129.438 125.966 3.472 RESID 11 (E): HA 4.472 4.472 4.353 0.119 RESID 11 (E): CA 54.062 54.062 55.468 -1.406 RESID 11 (E): CB 32.617 32.617 31.576 1.041 RESID 11 (E): H 8.934 8.934 8.903 0.031 RESID 12 (E): N 123.983 123.983 121.502 2.481 RESID 12 (E): HA 4.752 4.752 4.526 0.226 RESID 12 (E): CA 54.062 54.062 55.284 -1.222 RESID 12 (E): CB 32.617 32.617 31.229 1.388 RESID 12 (E): H 8.192 8.192 8.213 -0.021 RESID 13 (Y): N 122.826 122.826 124.823 -1.997 RESID 13 (Y): HA 4.741 4.741 4.721 0.020 RESID 13 (Y): CB 42.812 42.812 41.394 1.418 RESID 13 (Y): H 8.926 8.926 8.363 0.563 RESID 14 (E): N 119.329 119.329 121.702 -2.373 RESID 14 (E): HA 5.647 5.647 4.784 0.863 RESID 14 (E): CA 54.765 54.765 55.061 -0.296 RESID 14 (E): CB 34.375 34.375 32.607 1.768 RESID 14 (E): H 8.716 8.716 8.642 0.074 RESID 15 (S): N 116.172 116.172 120.271 -4.099 RESID 15 (S): HA 4.616 4.616 4.850 -0.234 RESID 15 (S): CA 57.578 57.578 57.718 -0.140 RESID 15 (S): CB 66.015 66.015 64.819 1.196 RESID 15 (S): H 8.922 8.922 8.769 0.153 RESID 16 (E): N 125.172 125.172 123.492 1.680 RESID 16 (E): HA 5.082 5.082 4.765 0.317 RESID 16 (E): CA 54.062 54.062 54.425 -0.363 RESID 16 (E): CB 32.969 32.969 32.953 0.016 RESID 16 (E): H 8.587 8.587 8.297 0.290 RESID 17 (A): N 124.890 124.890 127.330 -2.440 RESID 17 (A): HA 4.969 4.969 4.344 0.625 RESID 17 (A): CA 50.547 50.547 52.004 -1.457 RESID 17 (A): CB 19.610 19.610 19.093 0.517 RESID 17 (A): H 9.000 9.000 8.432 0.568 RESID 18 (R): N 125.376 125.376 125.534 -0.158 RESID 18 (R): HA 5.175 5.175 4.909 0.266 RESID 18 (R): CA 54.765 54.765 54.891 -0.126 RESID 18 (R): CB 34.375 34.375 31.233 3.142 RESID 18 (R): H 9.624 9.624 8.057 1.567 RESID 19 (D): N 119.828 119.828 124.134 -4.306 RESID 19 (D): HA 4.685 4.685 4.432 0.253 RESID 19 (D): CA 55.117 55.117 54.583 0.534 RESID 19 (D): CB 41.406 41.406 41.088 0.318 RESID 19 (D): H 8.420 8.420 8.369 0.051 RESID 20 (T): N 112.948 112.948 114.199 -1.251 RESID 20 (T): HA 4.979 4.979 4.389 0.590 RESID 20 (T): CA 60.390 60.390 60.564 -0.174 RESID 20 (T): CB 73.046 73.046 69.835 3.211 RESID 20 (T): H 7.602 7.602 7.969 -0.367 RESID 21 (K): HA 4.146 4.146 4.400 -0.254 RESID 21 (K): CA 58.984 58.984 57.742 1.242 RESID 21 (K): CB 32.266 32.266 31.670 0.596 RESID 22 (L): N 117.346 117.346 120.271 -2.925 RESID 22 (L): HA 4.532 4.532 4.497 0.035 RESID 22 (L): CA 54.062 54.062 54.487 -0.425 RESID 22 (L): CB 42.812 42.812 41.790 1.022 RESID 22 (L): H 7.848 7.848 7.429 0.419 RESID 23 (G): N 108.437 108.437 109.577 -1.140 RESID 23 (G): CA 43.516 43.516 44.321 -0.805 RESID 23 (G): H 7.407 7.407 7.386 0.021 RESID 24 (P): HA 4.894 4.894 4.610 0.284 RESID 24 (P): CA 63.906 63.906 62.337 1.569 RESID 24 (P): CB 31.563 31.563 33.324 -1.761 RESID 25 (E): N 118.281 118.281 118.571 -0.290 RESID 25 (E): HA 4.621 4.621 4.373 0.248 RESID 25 (E): CA 56.523 56.523 57.116 -0.593 RESID 25 (E): CB 32.266 32.266 30.641 1.625 RESID 25 (E): H 8.341 8.341 8.912 -0.571 RESID 26 (E): N 119.406 119.406 118.928 0.478 RESID 26 (E): HA 4.710 4.710 4.384 0.326 RESID 26 (E): CA 54.765 54.765 55.804 -1.039 RESID 26 (E): CB 33.672 33.672 30.915 2.757 RESID 26 (E): H 8.336 8.336 7.837 0.499 RESID 27 (I): N 127.472 127.472 122.824 4.648 RESID 27 (I): HA 5.009 5.009 4.172 0.837 RESID 27 (I): CA 60.390 60.390 62.010 -1.620 RESID 27 (I): CB 37.187 37.187 38.596 -1.409 RESID 27 (I): H 8.405 8.405 8.451 -0.046 RESID 28 (T): N 124.387 124.387 121.215 3.172 RESID 28 (T): HA 4.492 4.492 4.605 -0.113 RESID 28 (T): CA 59.687 59.687 60.372 -0.685 RESID 28 (T): CB 68.125 68.125 71.010 -2.885 RESID 28 (T): H 8.191 8.191 8.215 -0.024 RESID 29 (R): N 120.568 120.568 120.476 0.092 RESID 29 (R): HA 4.202 4.202 4.673 -0.471 RESID 29 (R): CA 55.468 55.468 55.026 0.442 RESID 29 (R): CB 32.266 32.266 31.659 0.607 RESID 29 (R): H 7.995 7.995 8.368 -0.373 RESID 30 (D): N 123.906 123.906 123.711 0.195 RESID 30 (D): HA 4.619 4.619 4.706 -0.087 RESID 30 (D): CA 53.359 53.359 53.880 -0.521 RESID 30 (D): CB 38.594 38.594 42.596 -4.002 RESID 30 (D): H 8.784 8.784 8.610 0.174 RESID 31 (I): N 123.422 123.422 124.166 -0.744 RESID 31 (I): HA 4.063 4.063 4.470 -0.407 RESID 31 (I): CA 57.578 57.578 56.666 0.912 RESID 31 (I): CB 40.703 40.703 37.274 3.429 RESID 31 (I): H 7.404 7.404 8.164 -0.760 RESID 32 (P): HA 4.273 4.273 4.564 -0.291 RESID 32 (P): CA 63.554 63.554 63.008 0.546 RESID 32 (P): CB 32.266 32.266 32.475 -0.209 RESID 33 (N): N 114.027 114.027 113.722 0.305 RESID 33 (N): HA 4.269 4.269 4.316 -0.047 RESID 33 (N): CA 55.117 55.117 54.207 0.910 RESID 33 (N): CB 37.891 37.891 37.805 0.086 RESID 33 (N): H 8.880 8.880 8.715 0.165 RESID 34 (V): N 117.111 117.111 119.636 -2.525 RESID 34 (V): HA 4.249 4.249 4.258 -0.009 RESID 34 (V): CA 62.148 62.148 61.280 0.868 RESID 34 (V): CB 33.672 33.672 33.134 0.538 RESID 34 (V): H 7.328 7.328 7.497 -0.169 RESID 35 (G): N 113.600 113.600 114.604 -1.004 RESID 35 (G): CA 44.219 44.219 44.303 -0.084 RESID 35 (G): H 8.653 8.653 8.353 0.300 RESID 36 (E): N 118.562 118.562 119.666 -1.104 RESID 36 (E): HA 3.888 3.888 4.042 -0.154 RESID 36 (E): CA 59.687 59.687 59.103 0.584 RESID 36 (E): CB 29.453 29.453 29.825 -0.372 RESID 36 (E): H 8.457 8.457 8.845 -0.388 RESID 37 (D): N 118.140 118.140 119.796 -1.656 RESID 37 (D): HA 4.335 4.335 4.437 -0.102 RESID 37 (D): CA 56.875 56.875 57.092 -0.217 RESID 37 (D): CB 40.000 40.000 40.057 -0.057 RESID 37 (D): H 8.728 8.728 8.585 0.143 RESID 38 (A): N 120.752 120.752 118.919 1.833 RESID 38 (A): HA 4.288 4.288 4.176 0.112 RESID 38 (A): CA 53.359 53.359 54.373 -1.014 RESID 38 (A): CB 18.555 18.555 18.903 -0.348 RESID 38 (A): H 7.642 7.642 7.802 -0.160 RESID 39 (L): N 117.015 117.015 111.843 5.172 RESID 39 (L): HA 4.295 4.295 4.753 -0.458 RESID 39 (L): CA 54.765 54.765 53.812 0.953 RESID 39 (L): CB 43.164 43.164 41.687 1.477 RESID 39 (L): H 7.446 7.446 7.254 0.192 RESID 40 (R): N 118.017 118.017 119.885 -1.868 RESID 40 (R): HA 4.064 4.064 3.997 0.067 RESID 40 (R): CA 59.687 59.687 58.673 1.014 RESID 40 (R): CB 30.508 30.508 30.026 0.482 RESID 40 (R): H 7.079 7.079 7.786 -0.707 RESID 41 (N): N 115.439 115.439 116.765 -1.326 RESID 41 (N): HA 4.996 4.996 4.665 0.331 RESID 41 (N): CA 53.359 53.359 53.971 -0.612 RESID 41 (N): CB 39.297 39.297 38.434 0.864 RESID 41 (N): H 9.057 9.057 8.425 0.632 RESID 42 (L): N 118.703 118.703 120.568 -1.865 RESID 42 (L): HA 4.403 4.403 4.111 0.292 RESID 42 (L): CA 54.062 54.062 56.675 -2.613 RESID 42 (L): CB 42.812 42.812 42.557 0.255 RESID 42 (L): H 7.719 7.719 7.215 0.504 RESID 43 (D): N 122.791 122.791 123.929 -1.138 RESID 43 (D): HA 4.481 4.481 4.889 -0.408 RESID 43 (D): CA 52.656 52.656 53.000 -0.344 RESID 43 (D): CB 39.648 39.648 42.552 -2.904 RESID 43 (D): H 8.933 8.933 7.857 1.076 RESID 44 (D): N 114.917 114.917 119.518 -4.601 RESID 44 (D): HA 4.278 4.278 4.464 -0.186 RESID 44 (D): CA 56.875 56.875 56.470 0.405 RESID 44 (D): CB 40.000 40.000 40.954 -0.954 RESID 44 (D): H 8.281 8.281 8.648 -0.367 RESID 45 (R): N 118.140 118.140 117.404 0.736 RESID 45 (R): HA 4.366 4.366 4.283 0.083 RESID 45 (R): CA 55.117 55.117 56.266 -1.149 RESID 45 (R): CB 30.859 30.859 29.955 0.904 RESID 45 (R): H 8.500 8.500 8.096 0.404 RESID 46 (G): N 101.828 101.828 107.868 -6.040 RESID 46 (G): CA 45.273 45.273 45.727 -0.454 RESID 46 (G): H 7.680 7.680 7.943 -0.263 RESID 47 (V): N 119.955 119.955 120.380 -0.425 RESID 47 (V): HA 4.406 4.406 4.192 0.214 RESID 47 (V): CA 61.796 61.796 59.614 2.182 RESID 47 (V): CB 33.672 33.672 34.098 -0.426 RESID 47 (V): H 8.007 8.007 7.386 0.621 RESID 48 (I): N 128.406 128.406 123.700 4.706 RESID 48 (I): HA 4.202 4.202 3.929 0.273 RESID 48 (I): CA 59.687 59.687 60.863 -1.176 RESID 48 (I): CB 38.945 38.945 36.903 2.042 RESID 48 (I): H 8.145 8.145 8.414 -0.269 RESID 49 (R): N 123.765 123.765 128.027 -4.262 RESID 49 (R): HA 4.328 4.328 4.090 0.238 RESID 49 (R): CA 56.875 56.875 56.811 0.064 RESID 49 (R): CB 31.563 31.563 31.138 0.425 RESID 49 (R): H 7.447 7.447 7.652 -0.205 RESID 50 (I): N 121.094 121.094 119.688 1.406 RESID 50 (I): HA 3.414 3.414 3.862 -0.448 RESID 50 (I): CA 64.609 64.609 61.232 3.377 RESID 50 (I): H 8.284 8.284 8.266 0.018 RESID 51 (G): N 115.791 115.791 112.969 2.822 RESID 51 (G): CA 44.922 44.922 45.196 -0.274 RESID 51 (G): H 8.679 8.679 8.927 -0.248 RESID 52 (A): N 122.065 122.065 122.691 -0.626 RESID 52 (A): HA 4.246 4.246 4.577 -0.331 RESID 52 (A): CA 52.656 52.656 50.713 1.943 RESID 52 (A): CB 18.906 18.906 20.443 -1.537 RESID 52 (A): H 7.496 7.496 7.548 -0.052 RESID 53 (E): N 121.468 121.468 123.069 -1.601 RESID 53 (E): HA 4.892 4.892 4.314 0.578 RESID 53 (E): CB 30.508 30.508 30.763 -0.255 RESID 53 (E): H 8.427 8.427 8.719 -0.292 RESID 54 (V): N 117.437 117.437 123.423 -5.986 RESID 54 (V): HA 4.979 4.979 4.045 0.934 RESID 54 (V): CA 58.632 58.632 61.832 -3.200 RESID 54 (V): CB 35.781 35.781 32.958 2.823 RESID 54 (V): H 9.002 9.002 8.091 0.911 RESID 55 (K): N 123.906 123.906 123.287 0.619 RESID 55 (K): HA 4.698 4.698 4.490 0.208 RESID 55 (K): CA 53.359 53.359 54.409 -1.050 RESID 55 (K): CB 35.781 35.781 34.116 1.665 RESID 55 (K): H 9.244 9.244 7.869 1.375 RESID 56 (D): N 118.562 118.562 119.907 -1.345 RESID 56 (D): HA 3.764 3.764 4.369 -0.605 RESID 56 (D): CA 56.172 56.172 56.922 -0.750 RESID 56 (D): CB 40.000 40.000 40.726 -0.726 RESID 56 (D): H 8.176 8.176 8.433 -0.257 RESID 57 (G): N 112.515 112.515 112.641 -0.126 RESID 57 (G): CA 45.625 45.625 45.205 0.420 RESID 57 (G): H 8.841 8.841 8.952 -0.111 RESID 58 (D): N 121.375 121.375 121.523 -0.148 RESID 58 (D): HA 4.532 4.532 4.830 -0.298 RESID 58 (D): CA 54.765 54.765 52.386 2.380 RESID 58 (D): CB 41.055 41.055 40.566 0.489 RESID 58 (D): H 8.209 8.209 7.752 0.457 RESID 59 (L): N 119.828 119.828 123.812 -3.984 RESID 59 (L): HA 3.976 3.976 4.215 -0.239 RESID 59 (L): CA 56.875 56.875 55.174 1.701 RESID 59 (L): CB 44.219 44.219 42.547 1.672 RESID 59 (L): H 8.570 8.570 8.349 0.221 RESID 60 (L): N 116.594 116.594 114.018 2.576 RESID 60 (L): HA 4.518 4.518 3.952 0.566 RESID 60 (L): CB 44.922 44.922 40.111 4.811 RESID 60 (L): H 8.816 8.816 7.556 1.260 RESID 61 (V): N 115.656 115.656 115.967 -0.311 RESID 61 (V): HA 4.618 4.618 4.190 0.428 RESID 61 (V): CA 61.093 61.093 60.377 0.716 RESID 61 (V): CB 36.484 36.484 35.289 1.195 RESID 61 (V): H 7.322 7.322 7.252 0.070 RESID 62 (G): N 117.191 117.191 113.852 3.339 RESID 62 (G): CA 45.625 45.625 44.563 1.062 RESID 62 (G): H 9.563 9.563 8.602 0.961 RESID 63 (K): N 127.584 127.584 127.408 0.176 RESID 63 (K): HA 5.328 5.328 4.659 0.669 RESID 63 (K): CA 56.172 56.172 55.326 0.846 RESID 63 (K): CB 35.078 35.078 35.902 -0.824 RESID 63 (K): H 8.712 8.712 8.064 0.648 RESID 64 (V): N 114.383 114.383 122.076 -7.693 RESID 64 (V): HA 5.523 5.523 4.808 0.715 RESID 64 (V): CA 57.578 57.578 60.474 -2.896 RESID 64 (V): CB 35.781 35.781 35.024 0.757 RESID 64 (V): H 8.481 8.481 8.124 0.357 RESID 65 (T): N 118.431 118.431 115.868 2.563 RESID 65 (T): HA 4.602 4.602 4.936 -0.334 RESID 65 (T): CA 59.687 59.687 58.465 1.222 RESID 65 (T): CB 72.343 72.343 68.737 3.606 RESID 65 (T): H 8.637 8.637 8.017 0.620 RESID 66 (P): HA 4.557 4.557 4.396 0.161 RESID 66 (P): CA 63.906 63.906 62.714 1.192 RESID 66 (P): CB 32.969 32.969 32.514 0.455 RESID 67 (K): N 122.359 122.359 120.089 2.270 RESID 67 (K): HA 4.391 4.391 4.445 -0.054 RESID 67 (K): CA 56.172 56.172 55.212 0.960 RESID 67 (K): CB 35.078 35.078 33.881 1.197 RESID 67 (K): H 8.371 8.371 7.916 0.455 RESID 68 (G): N 109.563 109.563 107.845 1.718 RESID 68 (G): CA 44.922 44.922 44.682 0.240 RESID 68 (G): H 8.583 8.583 8.015 0.568 RESID 69 (V): N 118.378 118.378 114.940 3.438 RESID 69 (V): HA 4.032 4.032 4.274 -0.242 RESID 69 (V): CA 63.203 63.203 64.490 -1.287 RESID 69 (V): CB 32.266 32.266 32.303 -0.037 RESID 69 (V): H 8.235 8.235 8.210 0.025 RESID 70 (T): N 114.484 114.484 114.511 -0.027 RESID 70 (T): HA 4.281 4.281 4.328 -0.047 RESID 70 (T): CA 62.500 62.500 63.589 -1.089 RESID 70 (T): CB 69.531 69.531 68.786 0.745 RESID 70 (T): H 8.085 8.085 7.757 0.328 RESID 71 (E): N 121.656 121.656 120.448 1.208 RESID 71 (E): HA 4.325 4.325 4.158 0.167 RESID 71 (E): CA 56.172 56.172 57.526 -1.354 RESID 71 (E): CB 30.859 30.859 29.528 1.331 RESID 71 (E): H 8.175 8.175 8.168 0.007 RESID 72 (L): N 122.219 122.219 117.963 4.256 RESID 72 (L): HA 4.534 4.534 4.145 0.389 RESID 72 (L): CA 54.765 54.765 56.009 -1.244 RESID 72 (L): CB 42.812 42.812 42.496 0.316 RESID 72 (L): H 7.770 7.770 7.682 0.088 RESID 73 (T): N 114.407 114.407 111.572 2.835 RESID 73 (T): HA 4.405 4.405 4.630 -0.225 RESID 73 (T): CA 61.093 61.093 59.397 1.696 RESID 73 (T): CB 70.937 70.937 71.630 -0.693 RESID 73 (T): H 8.869 8.869 8.045 0.824 RESID 74 (A): N 123.782 123.782 121.626 2.156 RESID 74 (A): HA 4.026 4.026 4.121 -0.095 RESID 74 (A): CA 55.468 55.468 55.048 0.420 RESID 74 (A): CB 18.203 18.203 18.373 -0.170 RESID 74 (A): H 8.831 8.831 8.788 0.043 RESID 75 (E): N 117.578 117.578 117.840 -0.262 RESID 75 (E): HA 4.043 4.043 4.055 -0.012 RESID 75 (E): CA 59.687 59.687 58.956 0.731 RESID 75 (E): CB 29.453 29.453 29.024 0.429 RESID 75 (E): H 8.637 8.637 7.995 0.642 RESID 76 (E): N 120.042 120.042 119.217 0.825 RESID 76 (E): HA 4.010 4.010 4.205 -0.195 RESID 76 (E): CA 58.281 58.281 58.696 -0.415 RESID 76 (E): CB 30.859 30.859 29.295 1.564 RESID 76 (E): H 7.847 7.847 7.711 0.136 RESID 77 (R): N 119.687 119.687 119.663 0.024 RESID 77 (R): HA 3.975 3.975 4.108 -0.133 RESID 77 (R): CA 58.984 58.984 59.344 -0.360 RESID 77 (R): CB 30.156 30.156 30.318 -0.162 RESID 77 (R): H 8.452 8.452 7.661 0.791 RESID 78 (L): N 120.250 120.250 118.692 1.558 RESID 78 (L): HA 4.210 4.210 4.286 -0.076 RESID 78 (L): CA 56.875 56.875 57.700 -0.825 RESID 78 (L): CB 42.109 42.109 41.375 0.734 RESID 78 (L): H 7.685 7.685 7.827 -0.142 RESID 79 (L): N 119.265 119.265 119.288 -0.023 RESID 79 (L): HA 4.208 4.208 3.987 0.221 RESID 79 (L): CA 56.875 56.875 57.413 -0.538 RESID 79 (L): CB 42.109 42.109 41.204 0.905 RESID 79 (L): H 7.679 7.679 7.732 -0.053 RESID 80 (H): N 118.348 118.348 119.334 -0.986 RESID 80 (H): HA 4.422 4.422 4.311 0.111 RESID 80 (H): CA 57.578 57.578 59.357 -1.779 RESID 80 (H): CB 30.156 30.156 29.546 0.610 RESID 80 (H): H 8.127 8.127 7.701 0.426 RESID 81 (A): N 122.359 122.359 121.368 0.991 RESID 81 (A): HA 4.204 4.204 3.991 0.213 RESID 81 (A): CA 54.062 54.062 54.445 -0.383 RESID 81 (A): CB 18.906 18.906 17.942 0.965 RESID 81 (A): H 7.908 7.908 7.745 0.163 RESID 82 (I): N 117.705 117.705 117.788 -0.083 RESID 82 (I): HA 3.972 3.972 3.822 0.150 RESID 82 (I): CA 62.500 62.500 63.261 -0.761 RESID 82 (I): CB 38.594 38.594 37.031 1.563 RESID 82 (I): H 7.780 7.780 7.230 0.550 RESID 83 (F): N 120.528 120.528 118.570 1.958 RESID 83 (F): HA 4.633 4.633 4.406 0.227 RESID 83 (F): CA 58.281 58.281 59.839 -1.558 RESID 83 (F): CB 40.000 40.000 39.547 0.453 RESID 83 (F): H 8.227 8.227 8.059 0.168 RESID 84 (G): N 110.328 110.328 105.801 4.527 RESID 84 (G): CA 45.625 45.625 45.330 0.295 RESID 84 (G): H 8.157 8.157 8.105 0.052 RESID 85 (E): N 120.975 120.975 119.900 1.075 RESID 85 (E): HA 4.234 4.234 4.765 -0.531 RESID 85 (E): CA 57.226 57.226 55.035 2.191 RESID 85 (E): CB 30.156 30.156 32.968 -2.812 RESID 85 (E): H 8.374 8.374 8.148 0.226 RESID 86 (K): N 121.202 121.202 122.418 -1.216 RESID 86 (K): HA 4.291 4.291 4.388 -0.097 RESID 86 (K): CA 56.172 56.172 56.754 -0.582 RESID 86 (K): CB 32.969 32.969 32.667 0.302 RESID 86 (K): H 8.230 8.230 8.435 -0.205 RESID 87 (A): N 124.596 124.596 126.966 -2.370 RESID 87 (A): HA 4.236 4.236 4.518 -0.282 RESID 87 (A): CA 52.656 52.656 51.200 1.456 RESID 87 (A): CB 19.610 19.610 20.294 -0.684 RESID 87 (A): H 8.179 8.179 8.333 -0.154 RESID 88 (R): N 120.688 120.688 124.014 -3.326 RESID 88 (R): HA 4.344 4.344 4.129 0.215 RESID 88 (R): CA 56.172 56.172 56.577 -0.405 RESID 88 (R): CB 30.859 30.859 30.515 0.344 RESID 88 (R): H 8.274 8.274 8.488 -0.214 RESID 89 (E): N 124.469 124.469 124.091 0.378 RESID 89 (E): HA 4.575 4.575 4.654 -0.079 RESID 89 (E): CA 55.468 55.468 55.508 -0.040 RESID 89 (E): CB 30.156 30.156 31.863 -1.707 RESID 89 (E): H 8.632 8.632 8.510 0.122 RESID 90 (V): N 114.440 114.440 117.302 -2.862 RESID 90 (V): HA 5.047 5.047 4.810 0.237 RESID 90 (V): CA 58.984 58.984 59.314 -0.330 RESID 90 (V): CB 36.484 36.484 34.694 1.790 RESID 90 (V): H 8.246 8.246 8.338 -0.092 RESID 91 (R): N 118.602 118.602 120.764 -2.162 RESID 91 (R): HA 4.771 4.771 4.542 0.229 RESID 91 (R): CB 33.672 33.672 32.655 1.017 RESID 91 (R): H 9.062 9.062 8.487 0.575 RESID 92 (D): N 121.656 121.656 124.929 -3.273 RESID 92 (D): HA 4.754 4.754 4.590 0.164 RESID 92 (D): CB 41.406 41.406 39.589 1.817 RESID 92 (D): H 8.770 8.770 8.682 0.088 RESID 93 (T): N 124.654 124.654 112.165 12.489 RESID 93 (T): HA 4.586 4.586 4.330 0.256 RESID 93 (T): CA 60.390 60.390 61.429 -1.039 RESID 93 (T): CB 66.718 66.718 69.547 -2.829 RESID 93 (T): H 9.253 9.253 7.913 1.340 RESID 94 (S): N 117.437 117.437 117.929 -0.492 RESID 94 (S): HA 4.455 4.455 4.247 0.208 RESID 94 (S): CA 60.390 60.390 59.758 0.631 RESID 94 (S): CB 63.906 63.906 64.051 -0.145 RESID 94 (S): H 8.564 8.564 7.648 0.916 RESID 95 (L): N 125.594 125.594 117.592 8.002 RESID 95 (L): HA 4.684 4.684 4.526 0.158 RESID 95 (L): CB 43.516 43.516 43.081 0.435 RESID 95 (L): H 8.964 8.964 8.291 0.673 RESID 96 (R): N 128.669 128.669 122.684 5.985 RESID 96 (R): HA 5.061 5.061 4.477 0.584 RESID 96 (R): CA 54.062 54.062 55.311 -1.249 RESID 96 (R): CB 34.375 34.375 30.677 3.698 RESID 96 (R): H 8.709 8.709 8.483 0.226 RESID 97 (V): N 121.375 121.375 127.994 -6.619 RESID 97 (V): HA 3.386 3.386 4.249 -0.863 RESID 97 (V): CA 61.093 61.093 59.215 1.878 RESID 97 (V): CB 32.266 32.266 33.480 -1.214 RESID 97 (V): H 8.745 8.745 8.465 0.280 RESID 98 (P): HA 4.543 4.543 4.546 -0.003 RESID 98 (P): CA 62.500 62.500 62.389 0.111 RESID 98 (P): CB 32.969 32.969 32.637 0.332 RESID 99 (H): N 118.140 118.140 117.069 1.071 RESID 99 (H): HA 4.272 4.272 4.537 -0.265 RESID 99 (H): CA 58.281 58.281 56.811 1.470 RESID 99 (H): CB 30.156 30.156 29.523 0.632 RESID 99 (H): H 8.368 8.368 8.328 0.040 RESID 100 (G): N 116.101 116.101 115.360 0.741 RESID 100 (G): CA 45.625 45.625 45.364 0.262 RESID 100 (G): H 9.411 9.411 8.878 0.533 RESID 101 (G): N 108.798 108.798 109.703 -0.905 RESID 101 (G): CA 45.625 45.625 45.608 0.017 RESID 101 (G): H 8.399 8.399 7.857 0.542 RESID 102 (G): N 105.967 105.967 109.612 -3.645 RESID 102 (G): CA 45.625 45.625 45.143 0.482 RESID 102 (G): H 8.310 8.310 8.279 0.031 RESID 103 (G): N 107.574 107.574 106.924 0.650 RESID 103 (G): CA 46.328 46.328 43.668 2.660 RESID 103 (G): H 8.075 8.075 7.450 0.625 RESID 104 (I): N 122.219 122.219 118.437 3.782 RESID 104 (I): HA 5.075 5.075 4.431 0.644 RESID 104 (I): CA 58.281 58.281 60.209 -1.928 RESID 104 (I): CB 40.703 40.703 42.683 -1.980 RESID 104 (I): H 8.269 8.269 7.731 0.537 RESID 105 (I): N 124.237 124.237 124.737 -0.500 RESID 105 (I): HA 4.312 4.312 4.307 0.005 RESID 105 (I): CA 60.390 60.390 61.385 -0.994 RESID 105 (I): CB 34.375 34.375 35.264 -0.889 RESID 105 (I): H 8.965 8.965 8.436 0.529 RESID 106 (H): N 135.053 135.053 128.513 6.540 RESID 106 (H): HA 4.506 4.506 4.707 -0.201 RESID 106 (H): CA 57.578 57.578 56.567 1.011 RESID 106 (H): CB 33.672 33.672 31.828 1.845 RESID 106 (H): H 9.604 9.604 8.386 1.218 RESID 107 (D): N 112.528 112.528 119.237 -6.709 RESID 107 (D): HA 4.707 4.707 4.823 -0.116 RESID 107 (D): CB 42.812 42.812 45.455 -2.643 RESID 107 (D): H 7.930 7.930 7.809 0.121 RESID 108 (V): N 121.656 121.656 120.175 1.481 RESID 108 (V): HA 5.028 5.028 4.565 0.463 RESID 108 (V): CA 61.796 61.796 61.384 0.412 RESID 108 (V): CB 36.484 36.484 35.037 1.447 RESID 108 (V): H 8.325 8.325 8.341 -0.016 RESID 109 (K): N 126.798 126.798 128.237 -1.439 RESID 109 (K): HA 4.676 4.676 4.618 0.058 RESID 109 (K): CB 37.187 37.187 34.686 2.501 RESID 109 (K): H 9.417 9.417 8.704 0.713 RESID 110 (V): N 121.892 121.892 122.415 -0.523 RESID 110 (V): HA 4.676 4.676 4.315 0.361 RESID 110 (V): CB 33.672 33.672 33.703 -0.031 RESID 110 (V): H 8.206 8.206 8.193 0.013 RESID 111 (F): N 126.578 126.578 127.327 -0.749 RESID 111 (F): HA 4.995 4.995 4.869 0.126 RESID 111 (F): CA 56.172 56.172 55.426 0.746 RESID 111 (F): CB 42.109 42.109 41.571 0.538 RESID 111 (F): H 9.459 9.459 8.896 0.563 RESID 112 (N): N 121.797 121.797 119.692 2.105 RESID 112 (N): HA 5.425 5.425 5.080 0.345 RESID 112 (N): CA 52.656 52.656 52.070 0.586 RESID 112 (N): CB 42.109 42.109 41.742 0.367 RESID 112 (N): H 10.663 10.663 8.757 1.906 RESID 113 (R): N 130.516 130.516 125.489 5.027 RESID 113 (R): HA 4.435 4.435 4.306 0.129 RESID 113 (R): CA 59.687 59.687 59.265 0.422 RESID 113 (R): CB 30.859 30.859 30.306 0.552 RESID 113 (R): H 9.138 9.138 8.804 0.334 RESID 114 (E): N 119.008 119.008 117.096 1.912 RESID 114 (E): HA 4.142 4.142 4.141 0.001 RESID 114 (E): CA 58.281 58.281 58.767 -0.486 RESID 114 (E): CB 29.453 29.453 28.977 0.476 RESID 114 (E): H 8.924 8.924 8.461 0.463 RESID 115 (D): N 116.593 116.593 117.394 -0.801 RESID 115 (D): HA 4.869 4.869 4.544 0.325 RESID 115 (D): CA 54.062 54.062 54.386 -0.324 RESID 115 (D): CB 42.109 42.109 41.599 0.510 RESID 115 (D): H 7.356 7.356 7.728 -0.372 RESID 116 (G): N 106.689 106.689 107.495 -0.806 RESID 116 (G): CA 44.922 44.922 44.668 0.254 RESID 116 (G): H 7.918 7.918 7.685 0.233 RESID 117 (D): N 119.329 119.329 121.806 -2.477 RESID 117 (D): HA 4.632 4.632 4.750 -0.118 RESID 117 (D): CA 55.468 55.468 53.112 2.356 RESID 117 (D): CB 41.406 41.406 41.421 -0.015 RESID 117 (D): H 7.220 7.220 7.829 -0.609 RESID 118 (E): N 123.484 123.484 125.434 -1.950 RESID 118 (E): HA 4.240 4.240 4.183 0.057 RESID 118 (E): CA 56.875 56.875 57.160 -0.285 RESID 118 (E): CB 29.453 29.453 30.294 -0.841 RESID 118 (E): H 8.626 8.626 8.639 -0.013 RESID 119 (L): N 129.139 129.139 126.209 2.930 RESID 119 (L): HA 4.759 4.759 4.805 -0.046 RESID 119 (L): CB 44.219 44.219 43.669 0.550 RESID 119 (L): H 8.106 8.106 8.265 -0.159 RESID 120 (P): CB 31.914 31.914 30.777 1.137 RESID 121 (P): HA 4.269 4.269 4.326 -0.057 RESID 121 (P): CA 63.906 63.906 63.748 0.158 RESID 121 (P): CB 31.563 31.563 31.031 0.532 RESID 122 (G): N 112.656 112.656 111.557 1.099 RESID 122 (G): CA 45.625 45.625 44.944 0.681 RESID 122 (G): H 8.827 8.827 8.727 0.100 RESID 123 (V): N 119.406 119.406 120.609 -1.203 RESID 123 (V): HA 4.017 4.017 4.697 -0.680 RESID 123 (V): CA 62.851 62.851 60.925 1.926 RESID 123 (V): CB 32.266 32.266 33.760 -1.494 RESID 123 (V): H 7.845 7.845 7.431 0.414 RESID 124 (N): N 124.609 124.609 120.271 4.338 RESID 124 (N): HA 4.877 4.877 4.926 -0.049 RESID 124 (N): CA 54.765 54.765 53.093 1.672 RESID 124 (N): CB 40.000 40.000 40.912 -0.912 RESID 124 (N): H 9.206 9.206 8.491 0.715 RESID 125 (Q): N 117.959 117.959 115.227 2.732 RESID 125 (Q): HA 5.234 5.234 4.672 0.562 RESID 125 (Q): CA 56.172 56.172 55.369 0.803 RESID 125 (Q): CB 33.672 33.672 32.756 0.916 RESID 125 (Q): H 7.756 7.756 7.672 0.084 RESID 126 (L): N 125.559 125.559 122.109 3.450 RESID 126 (L): HA 5.261 5.261 4.805 0.456 RESID 126 (L): CA 54.765 54.765 54.367 0.398 RESID 126 (L): CB 47.734 47.734 45.977 1.758 RESID 126 (L): H 8.866 8.866 8.145 0.721 RESID 127 (V): N 126.578 126.578 125.173 1.405 RESID 127 (V): HA 5.127 5.127 4.535 0.592 RESID 127 (V): CA 60.390 60.390 60.474 -0.084 RESID 127 (V): CB 35.078 35.078 35.568 -0.490 RESID 127 (V): H 9.367 9.367 8.827 0.540 RESID 128 (R): N 126.578 126.578 124.679 1.899 RESID 128 (R): HA 5.259 5.259 5.198 0.061 RESID 128 (R): CA 54.765 54.765 54.280 0.485 RESID 128 (R): CB 33.672 33.672 34.160 -0.488 RESID 128 (R): H 9.502 9.502 8.876 0.626 RESID 129 (V): N 123.977 123.977 122.227 1.750 RESID 129 (V): HA 4.489 4.489 4.342 0.147 RESID 129 (V): CA 61.093 61.093 61.751 -0.658 RESID 129 (V): CB 35.078 35.078 34.229 0.849 RESID 129 (V): H 9.051 9.051 8.069 0.982 RESID 130 (Y): N 124.673 124.673 124.552 0.121 RESID 130 (Y): HA 5.419 5.419 5.134 0.285 RESID 130 (Y): CA 56.172 56.172 56.228 -0.056 RESID 130 (Y): CB 39.297 39.297 41.356 -2.059 RESID 130 (Y): H 8.650 8.650 8.614 0.036 RESID 131 (I): N 125.227 125.227 123.592 1.635 RESID 131 (I): HA 4.869 4.869 4.705 0.164 RESID 131 (I): CB 40.000 40.000 41.382 -1.382 RESID 131 (I): H 9.509 9.509 8.234 1.275 RESID 132 (V): N 126.859 126.859 124.823 2.036 RESID 132 (V): HA 4.729 4.729 4.572 0.157 RESID 132 (V): CA 61.093 61.093 60.626 0.467 RESID 132 (V): CB 33.672 33.672 32.192 1.480 RESID 132 (V): H 9.606 9.606 8.105 1.501 RESID 133 (Q): N 128.406 128.406 126.764 1.642 RESID 133 (Q): HA 4.751 4.751 4.338 0.413 RESID 133 (Q): CA 54.765 54.765 56.625 -1.860 RESID 133 (Q): CB 31.563 31.563 29.824 1.739 RESID 133 (Q): H 9.153 9.153 8.374 0.779 RESID 134 (K): N 122.929 122.929 123.886 -0.957 RESID 134 (K): HA 4.725 4.725 4.572 0.153 RESID 134 (K): CA 56.172 56.172 55.078 1.093 RESID 134 (K): CB 33.320 33.320 33.912 -0.592 RESID 134 (K): H 8.561 8.561 8.652 -0.091 RESID 135 (R): N 123.484 123.484 121.454 2.030 RESID 135 (R): HA 4.503 4.503 4.270 0.233 RESID 135 (R): CA 55.468 55.468 55.781 -0.313 RESID 135 (R): CB 32.266 32.266 29.899 2.367 RESID 135 (R): H 8.596 8.596 8.521 0.075 RESID 136 (K): N 123.906 123.906 122.778 1.128 RESID 136 (K): HA 4.467 4.467 4.444 0.023 RESID 136 (K): CA 56.172 56.172 55.549 0.623 RESID 136 (K): CB 32.969 32.969 33.980 -1.011 RESID 136 (K): H 8.608 8.608 8.331 0.277 RESID 137 (I): N 123.571 123.571 120.444 3.127 RESID 137 (I): HA 4.184 4.184 4.024 0.160 RESID 137 (I): CA 61.093 61.093 61.751 -0.658 RESID 137 (I): CB 38.594 38.594 38.450 0.145 RESID 137 (I): H 8.353 8.353 8.144 0.209 RESID 138 (S): N 119.547 119.547 118.110 1.437 RESID 138 (S): HA 4.503 4.503 4.601 -0.098 RESID 138 (S): CA 58.281 58.281 58.115 0.166 RESID 138 (S): CB 63.906 63.906 63.332 0.574 RESID 138 (S): H 8.410 8.410 8.247 0.163 RESID 139 (E): N 123.281 123.281 125.726 -2.445 RESID 139 (E): HA 4.307 4.307 4.503 -0.196 RESID 139 (E): CA 56.875 56.875 56.423 0.452 RESID 139 (E): CB 30.156 30.156 31.442 -1.286 RESID 139 (E): H 8.489 8.489 8.717 -0.228 RESID 140 (G): N 109.792 109.792 111.812 -2.020 RESID 140 (G): CA 45.625 45.625 44.737 0.888 RESID 140 (G): H 8.418 8.418 8.708 -0.290 N HA C CA CB H RESID 5 (Y): -1.877 -0.242 ----- 1.745 -1.797 0.029 RESID 6 (T): -1.255 0.152 ----- -0.018 0.655 -0.421 RESID 7 (S): 0.013 -0.048 ----- -0.161 0.383 0.279 RESID 8 (I): 0.741 0.337 ----- -0.558 1.132 -0.079 RESID 9 (H): 1.552 -0.158 ----- ----- -0.142 0.264 RESID 10 (I): 5.393 0.069 ----- ----- -2.458 -0.496 RESID 11 (E): 3.472 0.119 ----- -1.406 1.041 0.031 RESID 12 (E): 2.481 0.226 ----- -1.222 1.388 -0.021 RESID 13 (Y): -1.997 0.020 ----- ----- 1.418 0.563 RESID 14 (E): -2.373 0.863 ----- -0.296 1.768 0.074 RESID 15 (S): -4.099 -0.234 ----- -0.140 1.196 0.153 RESID 16 (E): 1.680 0.317 ----- -0.363 0.016 0.290 RESID 17 (A): -2.440 0.625 ----- -1.457 0.517 0.568 RESID 18 (R): -0.158 0.266 ----- -0.126 3.142 1.567 RESID 19 (D): -4.306 0.253 ----- 0.534 0.318 0.051 RESID 20 (T): -1.251 0.590 ----- -0.174 3.211 -0.367 RESID 21 (K): ----- -0.254 ----- 1.242 0.596 ----- RESID 22 (L): -2.925 0.035 ----- -0.425 1.022 0.419 RESID 23 (G): -1.140 ----- ----- -0.805 ----- 0.021 RESID 24 (P): ----- 0.284 ----- 1.569 -1.761 ----- RESID 25 (E): -0.290 0.248 ----- -0.593 1.625 -0.571 RESID 26 (E): 0.478 0.326 ----- -1.039 2.757 0.499 RESID 27 (I): 4.648 0.837 ----- -1.620 -1.409 -0.046 RESID 28 (T): 3.172 -0.113 ----- -0.685 -2.885 -0.024 RESID 29 (R): 0.092 -0.471 ----- 0.442 0.607 -0.373 RESID 30 (D): 0.195 -0.087 ----- -0.521 -4.002 0.174 RESID 31 (I): -0.744 -0.407 ----- 0.912 3.429 -0.760 RESID 32 (P): ----- -0.291 ----- 0.546 -0.209 ----- RESID 33 (N): 0.305 -0.047 ----- 0.910 0.086 0.165 RESID 34 (V): -2.525 -0.009 ----- 0.868 0.538 -0.169 RESID 35 (G): -1.004 ----- ----- -0.084 ----- 0.300 RESID 36 (E): -1.104 -0.154 ----- 0.584 -0.372 -0.388 RESID 37 (D): -1.656 -0.102 ----- -0.217 -0.057 0.143 RESID 38 (A): 1.833 0.112 ----- -1.014 -0.348 -0.160 RESID 39 (L): 5.172 -0.458 ----- 0.953 1.477 0.192 RESID 40 (R): -1.868 0.067 ----- 1.014 0.482 -0.707 RESID 41 (N): -1.326 0.331 ----- -0.612 0.864 0.632 RESID 42 (L): -1.865 0.292 ----- -2.613 0.255 0.504 RESID 43 (D): -1.138 -0.408 ----- -0.344 -2.904 1.076 RESID 44 (D): -4.601 -0.186 ----- 0.405 -0.954 -0.367 RESID 45 (R): 0.736 0.083 ----- -1.149 0.904 0.404 RESID 46 (G): -6.040 ----- ----- -0.454 ----- -0.263 RESID 47 (V): -0.425 0.214 ----- 2.182 -0.426 0.621 RESID 48 (I): 4.706 0.273 ----- -1.176 2.042 -0.269 RESID 49 (R): -4.262 0.238 ----- 0.064 0.425 -0.205 RESID 50 (I): 1.406 -0.448 ----- 3.377 ----- 0.018 RESID 51 (G): 2.822 ----- ----- -0.274 ----- -0.248 RESID 52 (A): -0.626 -0.331 ----- 1.943 -1.537 -0.052 RESID 53 (E): -1.601 0.578 ----- ----- -0.255 -0.292 RESID 54 (V): -5.986 0.934 ----- -3.200 2.823 0.911 RESID 55 (K): 0.619 0.208 ----- -1.050 1.665 1.375 RESID 56 (D): -1.345 -0.605 ----- -0.750 -0.726 -0.257 RESID 57 (G): -0.126 ----- ----- 0.420 ----- -0.111 RESID 58 (D): -0.148 -0.298 ----- 2.380 0.489 0.457 RESID 59 (L): -3.984 -0.239 ----- 1.701 1.672 0.221 RESID 60 (L): 2.576 0.566 ----- ----- 4.811 1.260 RESID 61 (V): -0.311 0.428 ----- 0.716 1.195 0.070 RESID 62 (G): 3.339 ----- ----- 1.062 ----- 0.961 RESID 63 (K): 0.176 0.669 ----- 0.846 -0.824 0.648 RESID 64 (V): -7.693 0.715 ----- -2.896 0.757 0.357 RESID 65 (T): 2.563 -0.334 ----- 1.222 3.606 0.620 RESID 66 (P): ----- 0.161 ----- 1.192 0.455 ----- RESID 67 (K): 2.270 -0.054 ----- 0.960 1.197 0.455 RESID 68 (G): 1.718 ----- ----- 0.240 ----- 0.568 RESID 69 (V): 3.438 -0.242 ----- -1.287 -0.037 0.025 RESID 70 (T): -0.027 -0.047 ----- -1.089 0.745 0.328 RESID 71 (E): 1.208 0.167 ----- -1.354 1.331 0.007 RESID 72 (L): 4.256 0.389 ----- -1.244 0.316 0.088 RESID 73 (T): 2.835 -0.225 ----- 1.696 -0.693 0.824 RESID 74 (A): 2.156 -0.095 ----- 0.420 -0.170 0.043 RESID 75 (E): -0.262 -0.012 ----- 0.731 0.429 0.642 RESID 76 (E): 0.825 -0.195 ----- -0.415 1.564 0.136 RESID 77 (R): 0.024 -0.133 ----- -0.360 -0.162 0.791 RESID 78 (L): 1.558 -0.076 ----- -0.825 0.734 -0.142 RESID 79 (L): -0.023 0.221 ----- -0.538 0.905 -0.053 RESID 80 (H): -0.986 0.111 ----- -1.779 0.610 0.426 RESID 81 (A): 0.991 0.213 ----- -0.383 0.965 0.163 RESID 82 (I): -0.083 0.150 ----- -0.761 1.563 0.550 RESID 83 (F): 1.958 0.227 ----- -1.558 0.453 0.168 RESID 84 (G): 4.527 ----- ----- 0.295 ----- 0.052 RESID 85 (E): 1.075 -0.531 ----- 2.191 -2.812 0.226 RESID 86 (K): -1.216 -0.097 ----- -0.582 0.302 -0.205 RESID 87 (A): -2.370 -0.282 ----- 1.456 -0.684 -0.154 RESID 88 (R): -3.326 0.215 ----- -0.405 0.344 -0.214 RESID 89 (E): 0.378 -0.079 ----- -0.040 -1.707 0.122 RESID 90 (V): -2.862 0.237 ----- -0.330 1.790 -0.092 RESID 91 (R): -2.162 0.229 ----- ----- 1.017 0.575 RESID 92 (D): -3.273 0.164 ----- ----- 1.817 0.088 RESID 93 (T): 12.489 0.256 ----- -1.039 -2.829 1.340 RESID 94 (S): -0.492 0.208 ----- 0.631 -0.145 0.916 RESID 95 (L): 8.002 0.158 ----- ----- 0.435 0.673 RESID 96 (R): 5.985 0.584 ----- -1.249 3.698 0.226 RESID 97 (V): -6.619 -0.863 ----- 1.878 -1.214 0.280 RESID 98 (P): ----- -0.003 ----- 0.111 0.332 ----- RESID 99 (H): 1.071 -0.265 ----- 1.470 0.632 0.040 RESID 100 (G): 0.741 ----- ----- 0.262 ----- 0.533 RESID 101 (G): -0.905 ----- ----- 0.017 ----- 0.542 RESID 102 (G): -3.645 ----- ----- 0.482 ----- 0.031 RESID 103 (G): 0.650 ----- ----- 2.660 ----- 0.625 RESID 104 (I): 3.782 0.644 ----- -1.928 -1.980 0.537 RESID 105 (I): -0.500 0.005 ----- -0.994 -0.889 0.529 RESID 106 (H): 6.540 -0.201 ----- 1.011 1.845 1.218 RESID 107 (D): -6.709 -0.116 ----- ----- -2.643 0.121 RESID 108 (V): 1.481 0.463 ----- 0.412 1.447 -0.016 RESID 109 (K): -1.439 0.058 ----- ----- 2.501 0.713 RESID 110 (V): -0.523 0.361 ----- ----- -0.031 0.013 RESID 111 (F): -0.749 0.126 ----- 0.746 0.538 0.563 RESID 112 (N): 2.105 0.345 ----- 0.586 0.367 1.906 RESID 113 (R): 5.027 0.129 ----- 0.422 0.552 0.334 RESID 114 (E): 1.912 0.001 ----- -0.486 0.476 0.463 RESID 115 (D): -0.801 0.325 ----- -0.324 0.510 -0.372 RESID 116 (G): -0.806 ----- ----- 0.254 ----- 0.233 RESID 117 (D): -2.477 -0.118 ----- 2.356 -0.015 -0.609 RESID 118 (E): -1.950 0.057 ----- -0.285 -0.841 -0.013 RESID 119 (L): 2.930 -0.046 ----- ----- 0.550 -0.159 RESID 120 (P): ----- ----- ----- ----- 1.137 ----- RESID 121 (P): ----- -0.057 ----- 0.158 0.532 ----- RESID 122 (G): 1.099 ----- ----- 0.681 ----- 0.100 RESID 123 (V): -1.203 -0.680 ----- 1.926 -1.494 0.414 RESID 124 (N): 4.338 -0.049 ----- 1.672 -0.912 0.715 RESID 125 (Q): 2.732 0.562 ----- 0.803 0.916 0.084 RESID 126 (L): 3.450 0.456 ----- 0.398 1.758 0.721 RESID 127 (V): 1.405 0.592 ----- -0.084 -0.490 0.540 RESID 128 (R): 1.899 0.061 ----- 0.485 -0.488 0.626 RESID 129 (V): 1.750 0.147 ----- -0.658 0.849 0.982 RESID 130 (Y): 0.121 0.285 ----- -0.056 -2.059 0.036 RESID 131 (I): 1.635 0.164 ----- ----- -1.382 1.275 RESID 132 (V): 2.036 0.157 ----- 0.467 1.480 1.501 RESID 133 (Q): 1.642 0.413 ----- -1.860 1.739 0.779 RESID 134 (K): -0.957 0.153 ----- 1.093 -0.592 -0.091 RESID 135 (R): 2.030 0.233 ----- -0.313 2.367 0.075 RESID 136 (K): 1.128 0.023 ----- 0.623 -1.011 0.277 RESID 137 (I): 3.127 0.160 ----- -0.658 0.145 0.209 RESID 138 (S): 1.437 -0.098 ----- 0.166 0.574 0.163 RESID 139 (E): -2.445 -0.196 ----- 0.452 -1.286 -0.228 RESID 140 (G): -2.020 ----- ----- 0.888 ----- -0.290 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 130 Average Difference: -0.276 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 150 Average Difference: -0.081 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 123 Average Difference: -0.087 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 121 Average Difference: -0.351 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 130 Average Difference: -0.256 +/- 0.481 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 120.446 -1.321 RESID 4 (V): HA 4.070 4.070 4.251 -0.181 RESID 4 (V): CA 62.500 62.500 61.430 1.070 RESID 4 (V): CB 32.969 32.969 33.249 -0.280 RESID 4 (V): H 7.998 7.998 7.682 0.316 RESID 5 (Y): N 122.640 122.640 123.146 -0.506 RESID 5 (Y): HA 4.674 4.674 4.737 -0.063 RESID 5 (Y): CA 58.281 58.281 58.074 0.207 RESID 5 (Y): CB 38.594 38.594 39.160 -0.566 RESID 5 (Y): H 8.305 8.305 8.569 -0.264 RESID 6 (T): N 114.861 114.861 116.534 -1.673 RESID 6 (T): HA 4.548 4.548 4.692 -0.144 RESID 6 (T): CA 61.796 61.796 60.666 1.130 RESID 6 (T): CB 70.234 70.234 69.519 0.715 RESID 6 (T): H 8.003 8.003 8.194 -0.191 RESID 7 (S): N 118.140 118.140 118.465 -0.325 RESID 7 (S): HA 4.600 4.600 4.794 -0.194 RESID 7 (S): CA 57.578 57.578 57.475 0.103 RESID 7 (S): CB 64.609 64.609 63.936 0.673 RESID 7 (S): H 8.487 8.487 8.280 0.207 RESID 8 (I): N 121.375 121.375 120.791 0.584 RESID 8 (I): HA 4.627 4.627 4.196 0.431 RESID 8 (I): CA 60.390 60.390 61.196 -0.806 RESID 8 (I): CB 40.000 40.000 38.603 1.397 RESID 8 (I): H 8.139 8.139 8.217 -0.078 RESID 9 (H): N 125.734 125.734 125.760 -0.026 RESID 9 (H): HA 4.768 4.768 4.758 0.010 RESID 9 (H): CB 32.617 32.617 33.855 -1.238 RESID 9 (H): H 8.743 8.743 8.355 0.388 RESID 10 (I): N 125.875 125.875 121.475 4.400 RESID 10 (I): HA 4.806 4.806 4.925 -0.119 RESID 10 (I): CB 39.297 39.297 41.124 -1.827 RESID 10 (I): H 8.035 8.035 8.678 -0.643 RESID 11 (E): N 129.438 129.438 126.285 3.153 RESID 11 (E): HA 4.472 4.472 4.461 0.011 RESID 11 (E): CA 54.062 54.062 55.161 -1.099 RESID 11 (E): CB 32.617 32.617 31.466 1.151 RESID 11 (E): H 8.934 8.934 8.961 -0.027 RESID 12 (E): N 123.983 123.983 118.268 5.715 RESID 12 (E): HA 4.752 4.752 4.694 0.058 RESID 12 (E): CA 54.062 54.062 54.998 -0.936 RESID 12 (E): CB 32.617 32.617 30.763 1.854 RESID 12 (E): H 8.192 8.192 8.294 -0.102 RESID 13 (Y): N 122.826 122.826 124.066 -1.240 RESID 13 (Y): HA 4.741 4.741 4.774 -0.033 RESID 13 (Y): CB 42.812 42.812 41.390 1.422 RESID 13 (Y): H 8.926 8.926 7.949 0.977 RESID 14 (E): N 119.329 119.329 122.301 -2.972 RESID 14 (E): HA 5.647 5.647 4.853 0.794 RESID 14 (E): CA 54.765 54.765 55.150 -0.385 RESID 14 (E): CB 34.375 34.375 33.071 1.304 RESID 14 (E): H 8.716 8.716 8.604 0.112 RESID 15 (S): N 116.172 116.172 116.236 -0.064 RESID 15 (S): HA 4.616 4.616 4.785 -0.169 RESID 15 (S): CA 57.578 57.578 58.165 -0.587 RESID 15 (S): CB 66.015 66.015 64.549 1.466 RESID 15 (S): H 8.922 8.922 8.188 0.734 RESID 16 (E): N 125.172 125.172 124.019 1.153 RESID 16 (E): HA 5.082 5.082 4.962 0.120 RESID 16 (E): CA 54.062 54.062 54.785 -0.723 RESID 16 (E): CB 32.969 32.969 33.143 -0.174 RESID 16 (E): H 8.587 8.587 8.441 0.146 RESID 17 (A): N 124.890 124.890 127.843 -2.953 RESID 17 (A): HA 4.969 4.969 4.428 0.541 RESID 17 (A): CA 50.547 50.547 51.660 -1.113 RESID 17 (A): CB 19.610 19.610 19.037 0.573 RESID 17 (A): H 9.000 9.000 8.539 0.461 RESID 18 (R): N 125.376 125.376 124.225 1.151 RESID 18 (R): HA 5.175 5.175 4.946 0.229 RESID 18 (R): CA 54.765 54.765 55.187 -0.422 RESID 18 (R): CB 34.375 34.375 31.547 2.828 RESID 18 (R): H 9.624 9.624 7.962 1.662 RESID 19 (D): N 119.828 119.828 124.756 -4.928 RESID 19 (D): HA 4.685 4.685 4.558 0.127 RESID 19 (D): CA 55.117 55.117 55.431 -0.314 RESID 19 (D): CB 41.406 41.406 41.201 0.205 RESID 19 (D): H 8.420 8.420 8.409 0.011 RESID 20 (T): N 112.948 112.948 115.368 -2.420 RESID 20 (T): HA 4.979 4.979 4.367 0.612 RESID 20 (T): CA 60.390 60.390 61.200 -0.810 RESID 20 (T): CB 73.046 73.046 70.207 2.838 RESID 20 (T): H 7.602 7.602 8.106 -0.504 RESID 21 (K): HA 4.146 4.146 4.388 -0.242 RESID 21 (K): CA 58.984 58.984 57.689 1.295 RESID 21 (K): CB 32.266 32.266 31.875 0.391 RESID 22 (L): N 117.346 117.346 120.242 -2.896 RESID 22 (L): HA 4.532 4.532 4.499 0.033 RESID 22 (L): CA 54.062 54.062 54.557 -0.495 RESID 22 (L): CB 42.812 42.812 41.799 1.013 RESID 22 (L): H 7.848 7.848 7.419 0.429 RESID 23 (G): N 108.437 108.437 109.498 -1.061 RESID 23 (G): CA 43.516 43.516 44.380 -0.864 RESID 23 (G): H 7.407 7.407 7.372 0.035 RESID 24 (P): HA 4.894 4.894 4.586 0.308 RESID 24 (P): CA 63.906 63.906 62.393 1.513 RESID 24 (P): CB 31.563 31.563 33.262 -1.699 RESID 25 (E): N 118.281 118.281 118.418 -0.137 RESID 25 (E): HA 4.621 4.621 4.377 0.244 RESID 25 (E): CA 56.523 56.523 56.681 -0.158 RESID 25 (E): CB 32.266 32.266 31.141 1.125 RESID 25 (E): H 8.341 8.341 8.948 -0.607 RESID 26 (E): N 119.406 119.406 119.283 0.123 RESID 26 (E): HA 4.710 4.710 4.482 0.228 RESID 26 (E): CA 54.765 54.765 55.915 -1.150 RESID 26 (E): CB 33.672 33.672 30.738 2.934 RESID 26 (E): H 8.336 8.336 7.804 0.532 RESID 27 (I): N 127.472 127.472 122.421 5.051 RESID 27 (I): HA 5.009 5.009 4.191 0.818 RESID 27 (I): CA 60.390 60.390 61.687 -1.297 RESID 27 (I): CB 37.187 37.187 38.852 -1.665 RESID 27 (I): H 8.405 8.405 8.553 -0.148 RESID 28 (T): N 124.387 124.387 120.084 4.303 RESID 28 (T): HA 4.492 4.492 4.638 -0.146 RESID 28 (T): CA 59.687 59.687 60.422 -0.735 RESID 28 (T): CB 68.125 68.125 70.725 -2.600 RESID 28 (T): H 8.191 8.191 8.470 -0.279 RESID 29 (R): N 120.568 120.568 120.507 0.061 RESID 29 (R): HA 4.202 4.202 4.628 -0.426 RESID 29 (R): CA 55.468 55.468 54.956 0.512 RESID 29 (R): CB 32.266 32.266 32.160 0.106 RESID 29 (R): H 7.995 7.995 8.375 -0.380 RESID 30 (D): N 123.906 123.906 124.063 -0.157 RESID 30 (D): HA 4.619 4.619 4.759 -0.140 RESID 30 (D): CA 53.359 53.359 54.044 -0.685 RESID 30 (D): CB 38.594 38.594 42.515 -3.921 RESID 30 (D): H 8.784 8.784 8.748 0.036 RESID 31 (I): N 123.422 123.422 123.903 -0.481 RESID 31 (I): HA 4.063 4.063 4.485 -0.422 RESID 31 (I): CA 57.578 57.578 57.381 0.197 RESID 31 (I): CB 40.703 40.703 39.828 0.875 RESID 31 (I): H 7.404 7.404 8.039 -0.635 RESID 32 (P): HA 4.273 4.273 4.571 -0.298 RESID 32 (P): CA 63.554 63.554 62.993 0.561 RESID 32 (P): CB 32.266 32.266 32.505 -0.239 RESID 33 (N): N 114.027 114.027 113.713 0.314 RESID 33 (N): HA 4.269 4.269 4.374 -0.105 RESID 33 (N): CA 55.117 55.117 53.908 1.209 RESID 33 (N): CB 37.891 37.891 37.411 0.480 RESID 33 (N): H 8.880 8.880 8.607 0.273 RESID 34 (V): N 117.111 117.111 121.229 -4.118 RESID 34 (V): HA 4.249 4.249 4.203 0.046 RESID 34 (V): CA 62.148 62.148 62.140 0.008 RESID 34 (V): CB 33.672 33.672 32.955 0.717 RESID 34 (V): H 7.328 7.328 7.518 -0.190 RESID 35 (G): N 113.600 113.600 112.091 1.509 RESID 35 (G): CA 44.219 44.219 44.414 -0.195 RESID 35 (G): H 8.653 8.653 8.285 0.368 RESID 36 (E): N 118.562 118.562 122.202 -3.640 RESID 36 (E): HA 3.888 3.888 3.954 -0.066 RESID 36 (E): CA 59.687 59.687 59.465 0.222 RESID 36 (E): CB 29.453 29.453 29.726 -0.273 RESID 36 (E): H 8.457 8.457 8.803 -0.346 RESID 37 (D): N 118.140 118.140 118.791 -0.651 RESID 37 (D): HA 4.335 4.335 4.480 -0.145 RESID 37 (D): CA 56.875 56.875 56.489 0.386 RESID 37 (D): CB 40.000 40.000 40.544 -0.544 RESID 37 (D): H 8.728 8.728 8.526 0.202 RESID 38 (A): N 120.752 120.752 120.755 -0.003 RESID 38 (A): HA 4.288 4.288 4.324 -0.036 RESID 38 (A): CA 53.359 53.359 54.239 -0.880 RESID 38 (A): CB 18.555 18.555 18.959 -0.404 RESID 38 (A): H 7.642 7.642 7.501 0.141 RESID 39 (L): N 117.015 117.015 112.115 4.900 RESID 39 (L): HA 4.295 4.295 4.738 -0.443 RESID 39 (L): CA 54.765 54.765 54.062 0.702 RESID 39 (L): CB 43.164 43.164 41.669 1.495 RESID 39 (L): H 7.446 7.446 7.165 0.281 RESID 40 (R): N 118.017 118.017 119.473 -1.456 RESID 40 (R): HA 4.064 4.064 4.114 -0.050 RESID 40 (R): CA 59.687 59.687 58.550 1.137 RESID 40 (R): CB 30.508 30.508 30.422 0.086 RESID 40 (R): H 7.079 7.079 7.689 -0.610 RESID 41 (N): N 115.439 115.439 116.593 -1.154 RESID 41 (N): HA 4.996 4.996 4.742 0.254 RESID 41 (N): CA 53.359 53.359 53.435 -0.076 RESID 41 (N): CB 39.297 39.297 39.035 0.263 RESID 41 (N): H 9.057 9.057 8.210 0.847 RESID 42 (L): N 118.703 118.703 121.069 -2.366 RESID 42 (L): HA 4.403 4.403 4.125 0.278 RESID 42 (L): CA 54.062 54.062 56.435 -2.373 RESID 42 (L): CB 42.812 42.812 42.578 0.234 RESID 42 (L): H 7.719 7.719 7.919 -0.200 RESID 43 (D): N 122.791 122.791 124.661 -1.870 RESID 43 (D): HA 4.481 4.481 4.832 -0.351 RESID 43 (D): CA 52.656 52.656 53.035 -0.380 RESID 43 (D): CB 39.648 39.648 42.267 -2.619 RESID 43 (D): H 8.933 8.933 7.888 1.045 RESID 44 (D): N 114.917 114.917 119.726 -4.809 RESID 44 (D): HA 4.278 4.278 4.491 -0.213 RESID 44 (D): CA 56.875 56.875 56.308 0.567 RESID 44 (D): CB 40.000 40.000 40.279 -0.279 RESID 44 (D): H 8.281 8.281 8.801 -0.520 RESID 45 (R): N 118.140 118.140 117.397 0.743 RESID 45 (R): HA 4.366 4.366 4.302 0.064 RESID 45 (R): CA 55.117 55.117 56.256 -1.139 RESID 45 (R): CB 30.859 30.859 30.304 0.555 RESID 45 (R): H 8.500 8.500 8.119 0.381 RESID 46 (G): N 101.828 101.828 106.937 -5.109 RESID 46 (G): CA 45.273 45.273 45.213 0.060 RESID 46 (G): H 7.680 7.680 7.782 -0.102 RESID 47 (V): N 119.955 119.955 118.809 1.146 RESID 47 (V): HA 4.406 4.406 4.276 0.130 RESID 47 (V): CA 61.796 61.796 59.339 2.457 RESID 47 (V): CB 33.672 33.672 34.462 -0.789 RESID 47 (V): H 8.007 8.007 7.336 0.671 RESID 48 (I): N 128.406 128.406 124.547 3.859 RESID 48 (I): HA 4.202 4.202 3.972 0.230 RESID 48 (I): CA 59.687 59.687 60.803 -1.116 RESID 48 (I): CB 38.945 38.945 36.866 2.079 RESID 48 (I): H 8.145 8.145 8.106 0.039 RESID 49 (R): N 123.765 123.765 126.779 -3.014 RESID 49 (R): HA 4.328 4.328 4.186 0.142 RESID 49 (R): CA 56.875 56.875 56.203 0.673 RESID 49 (R): CB 31.563 31.563 31.547 0.016 RESID 49 (R): H 7.447 7.447 8.144 -0.697 RESID 50 (I): N 121.094 121.094 120.511 0.583 RESID 50 (I): HA 3.414 3.414 3.717 -0.303 RESID 50 (I): CA 64.609 64.609 61.583 3.026 RESID 50 (I): H 8.284 8.284 8.165 0.119 RESID 51 (G): N 115.791 115.791 113.076 2.715 RESID 51 (G): CA 44.922 44.922 45.205 -0.283 RESID 51 (G): H 8.679 8.679 8.889 -0.210 RESID 52 (A): N 122.065 122.065 122.908 -0.843 RESID 52 (A): HA 4.246 4.246 4.552 -0.306 RESID 52 (A): CA 52.656 52.656 50.642 2.014 RESID 52 (A): CB 18.906 18.906 20.427 -1.521 RESID 52 (A): H 7.496 7.496 7.453 0.043 RESID 53 (E): N 121.468 121.468 124.098 -2.630 RESID 53 (E): HA 4.892 4.892 4.173 0.719 RESID 53 (E): CB 30.508 30.508 30.352 0.156 RESID 53 (E): H 8.427 8.427 8.623 -0.196 RESID 54 (V): N 117.437 117.437 125.889 -8.452 RESID 54 (V): HA 4.979 4.979 4.150 0.829 RESID 54 (V): CA 58.632 58.632 60.642 -2.010 RESID 54 (V): CB 35.781 35.781 33.237 2.544 RESID 54 (V): H 9.002 9.002 8.243 0.759 RESID 55 (K): N 123.906 123.906 123.505 0.401 RESID 55 (K): HA 4.698 4.698 4.566 0.132 RESID 55 (K): CA 53.359 53.359 54.737 -1.378 RESID 55 (K): CB 35.781 35.781 34.857 0.924 RESID 55 (K): H 9.244 9.244 7.812 1.432 RESID 56 (D): N 118.562 118.562 120.494 -1.932 RESID 56 (D): HA 3.764 3.764 4.376 -0.612 RESID 56 (D): CA 56.172 56.172 56.496 -0.324 RESID 56 (D): CB 40.000 40.000 40.179 -0.179 RESID 56 (D): H 8.176 8.176 8.662 -0.486 RESID 57 (G): N 112.515 112.515 114.024 -1.509 RESID 57 (G): CA 45.625 45.625 44.993 0.632 RESID 57 (G): H 8.841 8.841 8.556 0.285 RESID 58 (D): N 121.375 121.375 123.102 -1.727 RESID 58 (D): HA 4.532 4.532 4.949 -0.416 RESID 58 (D): CA 54.765 54.765 52.795 1.970 RESID 58 (D): CB 41.055 41.055 40.472 0.583 RESID 58 (D): H 8.209 8.209 8.128 0.081 RESID 59 (L): N 119.828 119.828 123.400 -3.572 RESID 59 (L): HA 3.976 3.976 4.284 -0.308 RESID 59 (L): CA 56.875 56.875 54.235 2.640 RESID 59 (L): CB 44.219 44.219 42.338 1.881 RESID 59 (L): H 8.570 8.570 8.423 0.147 RESID 60 (L): N 116.594 116.594 112.798 3.796 RESID 60 (L): HA 4.518 4.518 4.018 0.500 RESID 60 (L): CB 44.922 44.922 39.951 4.971 RESID 60 (L): H 8.816 8.816 7.996 0.820 RESID 61 (V): N 115.656 115.656 110.777 4.879 RESID 61 (V): HA 4.618 4.618 4.367 0.251 RESID 61 (V): CA 61.093 61.093 59.154 1.939 RESID 61 (V): CB 36.484 36.484 35.096 1.389 RESID 61 (V): H 7.322 7.322 7.270 0.052 RESID 62 (G): N 117.191 117.191 110.863 6.328 RESID 62 (G): CA 45.625 45.625 44.411 1.214 RESID 62 (G): H 9.563 9.563 8.473 1.090 RESID 63 (K): N 127.584 127.584 127.304 0.280 RESID 63 (K): HA 5.328 5.328 4.839 0.489 RESID 63 (K): CA 56.172 56.172 55.597 0.575 RESID 63 (K): CB 35.078 35.078 36.011 -0.933 RESID 63 (K): H 8.712 8.712 7.925 0.787 RESID 64 (V): N 114.383 114.383 121.492 -7.109 RESID 64 (V): HA 5.523 5.523 4.828 0.695 RESID 64 (V): CA 57.578 57.578 60.986 -3.408 RESID 64 (V): CB 35.781 35.781 34.863 0.918 RESID 64 (V): H 8.481 8.481 8.005 0.476 RESID 65 (T): N 118.431 118.431 116.526 1.905 RESID 65 (T): HA 4.602 4.602 4.878 -0.276 RESID 65 (T): CA 59.687 59.687 58.659 1.028 RESID 65 (T): CB 72.343 72.343 68.972 3.371 RESID 65 (T): H 8.637 8.637 8.110 0.527 RESID 66 (P): HA 4.557 4.557 4.438 0.119 RESID 66 (P): CA 63.906 63.906 62.740 1.166 RESID 66 (P): CB 32.969 32.969 32.441 0.528 RESID 67 (K): N 122.359 122.359 121.715 0.644 RESID 67 (K): HA 4.391 4.391 4.476 -0.085 RESID 67 (K): CA 56.172 56.172 55.357 0.815 RESID 67 (K): CB 35.078 35.078 33.905 1.173 RESID 67 (K): H 8.371 8.371 7.808 0.563 RESID 68 (G): N 109.563 109.563 107.495 2.068 RESID 68 (G): CA 44.922 44.922 44.091 0.831 RESID 68 (G): H 8.583 8.583 8.382 0.201 RESID 69 (V): N 118.378 118.378 124.263 -5.885 RESID 69 (V): HA 4.032 4.032 3.673 0.359 RESID 69 (V): CA 63.203 63.203 65.106 -1.903 RESID 69 (V): CB 32.266 32.266 31.419 0.847 RESID 69 (V): H 8.235 8.235 8.680 -0.445 RESID 70 (T): N 114.484 114.484 113.354 1.130 RESID 70 (T): HA 4.281 4.281 4.039 0.242 RESID 70 (T): CA 62.500 62.500 64.845 -2.345 RESID 70 (T): CB 69.531 69.531 68.460 1.071 RESID 70 (T): H 8.085 8.085 8.001 0.084 RESID 71 (E): N 121.656 121.656 119.302 2.354 RESID 71 (E): HA 4.325 4.325 4.472 -0.147 RESID 71 (E): CA 56.172 56.172 54.690 1.482 RESID 71 (E): CB 30.859 30.859 29.786 1.073 RESID 71 (E): H 8.175 8.175 7.927 0.248 RESID 72 (L): N 122.219 122.219 121.438 0.781 RESID 72 (L): HA 4.534 4.534 4.329 0.205 RESID 72 (L): CA 54.765 54.765 55.042 -0.277 RESID 72 (L): CB 42.812 42.812 43.113 -0.301 RESID 72 (L): H 7.770 7.770 7.495 0.275 RESID 73 (T): N 114.407 114.407 110.790 3.617 RESID 73 (T): HA 4.405 4.405 4.428 -0.023 RESID 73 (T): CA 61.093 61.093 60.155 0.938 RESID 73 (T): CB 70.937 70.937 71.392 -0.455 RESID 73 (T): H 8.869 8.869 8.128 0.741 RESID 74 (A): N 123.782 123.782 126.064 -2.282 RESID 74 (A): HA 4.026 4.026 4.028 -0.002 RESID 74 (A): CA 55.468 55.468 55.250 0.218 RESID 74 (A): CB 18.203 18.203 18.234 -0.031 RESID 74 (A): H 8.831 8.831 8.814 0.017 RESID 75 (E): N 117.578 117.578 117.327 0.251 RESID 75 (E): HA 4.043 4.043 4.106 -0.063 RESID 75 (E): CA 59.687 59.687 59.021 0.666 RESID 75 (E): CB 29.453 29.453 28.716 0.737 RESID 75 (E): H 8.637 8.637 8.813 -0.176 RESID 76 (E): N 120.042 120.042 118.077 1.965 RESID 76 (E): HA 4.010 4.010 4.122 -0.112 RESID 76 (E): CA 58.281 58.281 57.654 0.627 RESID 76 (E): CB 30.859 30.859 29.793 1.066 RESID 76 (E): H 7.847 7.847 7.487 0.360 RESID 77 (R): N 119.687 119.687 117.930 1.757 RESID 77 (R): HA 3.975 3.975 4.158 -0.183 RESID 77 (R): CA 58.984 58.984 58.877 0.107 RESID 77 (R): CB 30.156 30.156 30.819 -0.663 RESID 77 (R): H 8.452 8.452 7.902 0.550 RESID 78 (L): N 120.250 120.250 119.127 1.123 RESID 78 (L): HA 4.210 4.210 4.458 -0.248 RESID 78 (L): CA 56.875 56.875 57.874 -0.999 RESID 78 (L): CB 42.109 42.109 41.567 0.542 RESID 78 (L): H 7.685 7.685 8.193 -0.508 RESID 79 (L): N 119.265 119.265 120.162 -0.897 RESID 79 (L): HA 4.208 4.208 4.186 0.022 RESID 79 (L): CA 56.875 56.875 56.198 0.677 RESID 79 (L): CB 42.109 42.109 41.125 0.984 RESID 79 (L): H 7.679 7.679 7.741 -0.062 RESID 80 (H): N 118.348 118.348 118.379 -0.031 RESID 80 (H): HA 4.422 4.422 4.218 0.204 RESID 80 (H): CA 57.578 57.578 59.224 -1.646 RESID 80 (H): CB 30.156 30.156 28.873 1.283 RESID 80 (H): H 8.127 8.127 8.232 -0.105 RESID 81 (A): N 122.359 122.359 120.359 2.000 RESID 81 (A): HA 4.204 4.204 3.965 0.239 RESID 81 (A): CA 54.062 54.062 53.429 0.633 RESID 81 (A): CB 18.906 18.906 18.078 0.828 RESID 81 (A): H 7.908 7.908 6.891 1.017 RESID 82 (I): N 117.705 117.705 118.370 -0.665 RESID 82 (I): HA 3.972 3.972 3.984 -0.012 RESID 82 (I): CA 62.500 62.500 62.538 -0.038 RESID 82 (I): CB 38.594 38.594 37.553 1.041 RESID 82 (I): H 7.780 7.780 7.107 0.673 RESID 83 (F): N 120.528 120.528 118.177 2.351 RESID 83 (F): HA 4.633 4.633 4.396 0.237 RESID 83 (F): CA 58.281 58.281 58.599 -0.318 RESID 83 (F): CB 40.000 40.000 39.612 0.388 RESID 83 (F): H 8.227 8.227 8.730 -0.503 RESID 84 (G): N 110.328 110.328 106.456 3.872 RESID 84 (G): CA 45.625 45.625 45.636 -0.011 RESID 84 (G): H 8.157 8.157 7.737 0.420 RESID 85 (E): N 120.975 120.975 117.316 3.659 RESID 85 (E): HA 4.234 4.234 4.479 -0.245 RESID 85 (E): CA 57.226 57.226 55.217 2.009 RESID 85 (E): CB 30.156 30.156 32.819 -2.663 RESID 85 (E): H 8.374 8.374 7.923 0.451 RESID 86 (K): N 121.202 121.202 122.719 -1.517 RESID 86 (K): HA 4.291 4.291 4.400 -0.109 RESID 86 (K): CA 56.172 56.172 56.170 0.002 RESID 86 (K): CB 32.969 32.969 32.237 0.732 RESID 86 (K): H 8.230 8.230 8.533 -0.303 RESID 87 (A): N 124.596 124.596 126.644 -2.048 RESID 87 (A): HA 4.236 4.236 4.586 -0.350 RESID 87 (A): CA 52.656 52.656 51.341 1.315 RESID 87 (A): CB 19.610 19.610 20.562 -0.952 RESID 87 (A): H 8.179 8.179 8.288 -0.109 RESID 88 (R): N 120.688 120.688 121.562 -0.874 RESID 88 (R): HA 4.344 4.344 4.345 -0.001 RESID 88 (R): CA 56.172 56.172 56.114 0.058 RESID 88 (R): CB 30.859 30.859 30.791 0.068 RESID 88 (R): H 8.274 8.274 8.576 -0.302 RESID 89 (E): N 124.469 124.469 124.250 0.219 RESID 89 (E): HA 4.575 4.575 4.494 0.081 RESID 89 (E): CA 55.468 55.468 55.329 0.139 RESID 89 (E): CB 30.156 30.156 32.304 -2.148 RESID 89 (E): H 8.632 8.632 8.629 0.003 RESID 90 (V): N 114.440 114.440 119.738 -5.298 RESID 90 (V): HA 5.047 5.047 4.292 0.755 RESID 90 (V): CA 58.984 58.984 60.203 -1.218 RESID 90 (V): CB 36.484 36.484 35.583 0.902 RESID 90 (V): H 8.246 8.246 8.264 -0.018 RESID 91 (R): N 118.602 118.602 123.931 -5.329 RESID 91 (R): HA 4.771 4.771 4.662 0.109 RESID 91 (R): CB 33.672 33.672 32.500 1.172 RESID 91 (R): H 9.062 9.062 9.137 -0.075 RESID 92 (D): N 121.656 121.656 126.050 -4.394 RESID 92 (D): HA 4.754 4.754 4.672 0.082 RESID 92 (D): CB 41.406 41.406 40.693 0.713 RESID 92 (D): H 8.770 8.770 8.712 0.058 RESID 93 (T): N 124.654 124.654 116.352 8.302 RESID 93 (T): HA 4.586 4.586 4.420 0.166 RESID 93 (T): CA 60.390 60.390 61.010 -0.620 RESID 93 (T): CB 66.718 66.718 69.010 -2.292 RESID 93 (T): H 9.253 9.253 7.979 1.274 RESID 94 (S): N 117.437 117.437 115.723 1.714 RESID 94 (S): HA 4.455 4.455 4.440 0.015 RESID 94 (S): CA 60.390 60.390 59.148 1.242 RESID 94 (S): CB 63.906 63.906 64.021 -0.115 RESID 94 (S): H 8.564 8.564 7.739 0.825 RESID 95 (L): N 125.594 125.594 121.457 4.137 RESID 95 (L): HA 4.684 4.684 4.401 0.283 RESID 95 (L): CB 43.516 43.516 43.123 0.393 RESID 95 (L): H 8.964 8.964 8.566 0.398 RESID 96 (R): N 128.669 128.669 123.958 4.711 RESID 96 (R): HA 5.061 5.061 4.475 0.586 RESID 96 (R): CA 54.062 54.062 55.396 -1.334 RESID 96 (R): CB 34.375 34.375 30.588 3.787 RESID 96 (R): H 8.709 8.709 8.492 0.217 RESID 97 (V): N 121.375 121.375 127.025 -5.650 RESID 97 (V): HA 3.386 3.386 4.506 -1.120 RESID 97 (V): CA 61.093 61.093 59.202 1.891 RESID 97 (V): CB 32.266 32.266 34.295 -2.029 RESID 97 (V): H 8.745 8.745 8.523 0.222 RESID 98 (P): HA 4.543 4.543 4.526 0.017 RESID 98 (P): CA 62.500 62.500 62.248 0.252 RESID 98 (P): CB 32.969 32.969 32.564 0.405 RESID 99 (H): N 118.140 118.140 116.338 1.802 RESID 99 (H): HA 4.272 4.272 4.496 -0.224 RESID 99 (H): CA 58.281 58.281 56.804 1.477 RESID 99 (H): CB 30.156 30.156 29.335 0.821 RESID 99 (H): H 8.368 8.368 8.203 0.165 RESID 100 (G): N 116.101 116.101 115.688 0.413 RESID 100 (G): CA 45.625 45.625 45.385 0.240 RESID 100 (G): H 9.411 9.411 8.924 0.487 RESID 101 (G): N 108.798 108.798 109.715 -0.917 RESID 101 (G): CA 45.625 45.625 45.624 0.001 RESID 101 (G): H 8.399 8.399 7.912 0.487 RESID 102 (G): N 105.967 105.967 108.660 -2.693 RESID 102 (G): CA 45.625 45.625 45.339 0.286 RESID 102 (G): H 8.310 8.310 8.416 -0.106 RESID 103 (G): N 107.574 107.574 107.146 0.428 RESID 103 (G): CA 46.328 46.328 43.783 2.545 RESID 103 (G): H 8.075 8.075 7.563 0.512 RESID 104 (I): N 122.219 122.219 118.636 3.583 RESID 104 (I): HA 5.075 5.075 4.415 0.659 RESID 104 (I): CA 58.281 58.281 60.249 -1.968 RESID 104 (I): CB 40.703 40.703 42.467 -1.764 RESID 104 (I): H 8.269 8.269 7.660 0.609 RESID 105 (I): N 124.237 124.237 124.674 -0.437 RESID 105 (I): HA 4.312 4.312 4.235 0.077 RESID 105 (I): CA 60.390 60.390 61.274 -0.884 RESID 105 (I): CB 34.375 34.375 35.139 -0.764 RESID 105 (I): H 8.965 8.965 8.338 0.627 RESID 106 (H): N 135.053 135.053 128.911 6.142 RESID 106 (H): HA 4.506 4.506 4.727 -0.221 RESID 106 (H): CA 57.578 57.578 57.079 0.499 RESID 106 (H): CB 33.672 33.672 31.922 1.750 RESID 106 (H): H 9.604 9.604 8.392 1.212 RESID 107 (D): N 112.528 112.528 118.586 -6.058 RESID 107 (D): HA 4.707 4.707 4.791 -0.084 RESID 107 (D): CB 42.812 42.812 44.793 -1.981 RESID 107 (D): H 7.930 7.930 7.826 0.104 RESID 108 (V): N 121.656 121.656 121.000 0.656 RESID 108 (V): HA 5.028 5.028 4.479 0.549 RESID 108 (V): CA 61.796 61.796 61.495 0.301 RESID 108 (V): CB 36.484 36.484 34.977 1.507 RESID 108 (V): H 8.325 8.325 8.259 0.066 RESID 109 (K): N 126.798 126.798 128.224 -1.426 RESID 109 (K): HA 4.676 4.676 4.529 0.147 RESID 109 (K): CB 37.187 37.187 34.119 3.068 RESID 109 (K): H 9.417 9.417 8.206 1.211 RESID 110 (V): N 121.892 121.892 123.141 -1.249 RESID 110 (V): HA 4.676 4.676 4.358 0.318 RESID 110 (V): CB 33.672 33.672 34.125 -0.453 RESID 110 (V): H 8.206 8.206 8.123 0.083 RESID 111 (F): N 126.578 126.578 128.071 -1.493 RESID 111 (F): HA 4.995 4.995 4.879 0.116 RESID 111 (F): CA 56.172 56.172 55.886 0.286 RESID 111 (F): CB 42.109 42.109 41.557 0.552 RESID 111 (F): H 9.459 9.459 9.229 0.230 RESID 112 (N): N 121.797 121.797 120.445 1.352 RESID 112 (N): HA 5.425 5.425 5.177 0.248 RESID 112 (N): CA 52.656 52.656 52.289 0.367 RESID 112 (N): CB 42.109 42.109 42.194 -0.085 RESID 112 (N): H 10.663 10.663 8.653 2.010 RESID 113 (R): N 130.516 130.516 126.697 3.819 RESID 113 (R): HA 4.435 4.435 4.212 0.223 RESID 113 (R): CA 59.687 59.687 59.313 0.374 RESID 113 (R): CB 30.859 30.859 30.500 0.359 RESID 113 (R): H 9.138 9.138 9.036 0.102 RESID 114 (E): N 119.008 119.008 117.627 1.381 RESID 114 (E): HA 4.142 4.142 4.088 0.054 RESID 114 (E): CA 58.281 58.281 58.723 -0.442 RESID 114 (E): CB 29.453 29.453 28.747 0.706 RESID 114 (E): H 8.924 8.924 8.479 0.445 RESID 115 (D): N 116.593 116.593 119.217 -2.624 RESID 115 (D): HA 4.869 4.869 4.566 0.303 RESID 115 (D): CA 54.062 54.062 54.200 -0.138 RESID 115 (D): CB 42.109 42.109 41.727 0.382 RESID 115 (D): H 7.356 7.356 7.755 -0.399 RESID 116 (G): N 106.689 106.689 107.312 -0.623 RESID 116 (G): CA 44.922 44.922 44.641 0.281 RESID 116 (G): H 7.918 7.918 7.769 0.149 RESID 117 (D): N 119.329 119.329 121.886 -2.557 RESID 117 (D): HA 4.632 4.632 4.756 -0.124 RESID 117 (D): CA 55.468 55.468 53.389 2.079 RESID 117 (D): CB 41.406 41.406 41.294 0.112 RESID 117 (D): H 7.220 7.220 7.824 -0.604 RESID 118 (E): N 123.484 123.484 125.018 -1.534 RESID 118 (E): HA 4.240 4.240 4.291 -0.051 RESID 118 (E): CA 56.875 56.875 56.945 -0.070 RESID 118 (E): CB 29.453 29.453 30.294 -0.841 RESID 118 (E): H 8.626 8.626 8.468 0.158 RESID 119 (L): N 129.139 129.139 123.490 5.649 RESID 119 (L): HA 4.759 4.759 4.734 0.025 RESID 119 (L): CB 44.219 44.219 44.070 0.149 RESID 119 (L): H 8.106 8.106 8.139 -0.033 RESID 120 (P): CB 31.914 31.914 30.794 1.119 RESID 121 (P): HA 4.269 4.269 4.321 -0.052 RESID 121 (P): CA 63.906 63.906 63.760 0.146 RESID 121 (P): CB 31.563 31.563 30.995 0.568 RESID 122 (G): N 112.656 112.656 111.844 0.812 RESID 122 (G): CA 45.625 45.625 44.938 0.687 RESID 122 (G): H 8.827 8.827 8.721 0.106 RESID 123 (V): N 119.406 119.406 120.069 -0.663 RESID 123 (V): HA 4.017 4.017 4.559 -0.542 RESID 123 (V): CA 62.851 62.851 61.497 1.354 RESID 123 (V): CB 32.266 32.266 33.024 -0.758 RESID 123 (V): H 7.845 7.845 7.453 0.392 RESID 124 (N): N 124.609 124.609 119.847 4.762 RESID 124 (N): HA 4.877 4.877 4.889 -0.012 RESID 124 (N): CA 54.765 54.765 53.135 1.631 RESID 124 (N): CB 40.000 40.000 41.343 -1.343 RESID 124 (N): H 9.206 9.206 8.739 0.467 RESID 125 (Q): N 117.959 117.959 115.128 2.831 RESID 125 (Q): HA 5.234 5.234 4.694 0.539 RESID 125 (Q): CA 56.172 56.172 55.257 0.915 RESID 125 (Q): CB 33.672 33.672 33.156 0.516 RESID 125 (Q): H 7.756 7.756 7.565 0.191 RESID 126 (L): N 125.559 125.559 122.745 2.814 RESID 126 (L): HA 5.261 5.261 5.004 0.257 RESID 126 (L): CA 54.765 54.765 54.767 -0.002 RESID 126 (L): CB 47.734 47.734 45.929 1.805 RESID 126 (L): H 8.866 8.866 8.420 0.446 RESID 127 (V): N 126.578 126.578 126.257 0.321 RESID 127 (V): HA 5.127 5.127 4.882 0.245 RESID 127 (V): CA 60.390 60.390 59.857 0.533 RESID 127 (V): CB 35.078 35.078 35.544 -0.466 RESID 127 (V): H 9.367 9.367 8.978 0.389 RESID 128 (R): N 126.578 126.578 125.012 1.566 RESID 128 (R): HA 5.259 5.259 5.247 0.012 RESID 128 (R): CA 54.765 54.765 53.892 0.873 RESID 128 (R): CB 33.672 33.672 35.087 -1.415 RESID 128 (R): H 9.502 9.502 8.907 0.595 RESID 129 (V): N 123.977 123.977 119.059 4.918 RESID 129 (V): HA 4.489 4.489 4.456 0.033 RESID 129 (V): CA 61.093 61.093 61.393 -0.300 RESID 129 (V): CB 35.078 35.078 34.893 0.185 RESID 129 (V): H 9.051 9.051 8.128 0.923 RESID 130 (Y): N 124.673 124.673 123.305 1.368 RESID 130 (Y): HA 5.419 5.419 5.073 0.346 RESID 130 (Y): CA 56.172 56.172 56.509 -0.337 RESID 130 (Y): CB 39.297 39.297 40.586 -1.289 RESID 130 (Y): H 8.650 8.650 8.506 0.144 RESID 131 (I): N 125.227 125.227 123.809 1.418 RESID 131 (I): HA 4.869 4.869 4.689 0.180 RESID 131 (I): CB 40.000 40.000 41.134 -1.134 RESID 131 (I): H 9.509 9.509 8.893 0.616 RESID 132 (V): N 126.859 126.859 124.029 2.830 RESID 132 (V): HA 4.729 4.729 4.637 0.092 RESID 132 (V): CA 61.093 61.093 60.922 0.171 RESID 132 (V): CB 33.672 33.672 32.792 0.880 RESID 132 (V): H 9.606 9.606 8.063 1.543 RESID 133 (Q): N 128.406 128.406 126.134 2.272 RESID 133 (Q): HA 4.751 4.751 4.550 0.201 RESID 133 (Q): CA 54.765 54.765 55.508 -0.743 RESID 133 (Q): CB 31.563 31.563 29.327 2.236 RESID 133 (Q): H 9.153 9.153 8.521 0.632 RESID 134 (K): N 122.929 122.929 122.343 0.586 RESID 134 (K): HA 4.725 4.725 4.619 0.106 RESID 134 (K): CA 56.172 56.172 54.952 1.220 RESID 134 (K): CB 33.320 33.320 33.702 -0.382 RESID 134 (K): H 8.561 8.561 8.316 0.245 RESID 135 (R): N 123.484 123.484 121.816 1.668 RESID 135 (R): HA 4.503 4.503 4.305 0.198 RESID 135 (R): CA 55.468 55.468 55.856 -0.388 RESID 135 (R): CB 32.266 32.266 30.383 1.883 RESID 135 (R): H 8.596 8.596 8.428 0.168 RESID 136 (K): N 123.906 123.906 123.413 0.493 RESID 136 (K): HA 4.467 4.467 4.105 0.362 RESID 136 (K): CA 56.172 56.172 56.826 -0.654 RESID 136 (K): CB 32.969 32.969 32.723 0.246 RESID 136 (K): H 8.608 8.608 8.282 0.326 RESID 137 (I): N 123.571 123.571 117.483 6.088 RESID 137 (I): HA 4.184 4.184 4.818 -0.634 RESID 137 (I): CA 61.093 61.093 59.678 1.415 RESID 137 (I): CB 38.594 38.594 40.493 -1.899 RESID 137 (I): H 8.353 8.353 8.739 -0.386 RESID 138 (S): N 119.547 119.547 115.485 4.062 RESID 138 (S): HA 4.503 4.503 4.729 -0.226 RESID 138 (S): CA 58.281 58.281 57.586 0.695 RESID 138 (S): CB 63.906 63.906 64.417 -0.511 RESID 138 (S): H 8.410 8.410 8.214 0.196 RESID 139 (E): N 123.281 123.281 122.978 0.303 RESID 139 (E): HA 4.307 4.307 4.171 0.136 RESID 139 (E): CA 56.875 56.875 57.121 -0.246 RESID 139 (E): CB 30.156 30.156 29.913 0.243 RESID 139 (E): H 8.489 8.489 8.943 -0.454 RESID 140 (G): N 109.792 109.792 107.610 2.182 RESID 140 (G): CA 45.625 45.625 45.126 0.499 RESID 140 (G): H 8.418 8.418 8.395 0.023 N HA C CA CB H RESID 5 (Y): -0.506 -0.063 ----- 0.207 -0.566 -0.264 RESID 6 (T): -1.673 -0.144 ----- 1.130 0.715 -0.191 RESID 7 (S): -0.325 -0.194 ----- 0.103 0.673 0.207 RESID 8 (I): 0.584 0.431 ----- -0.806 1.397 -0.078 RESID 9 (H): -0.026 0.010 ----- ----- -1.238 0.388 RESID 10 (I): 4.400 -0.119 ----- ----- -1.827 -0.643 RESID 11 (E): 3.153 0.011 ----- -1.099 1.151 -0.027 RESID 12 (E): 5.715 0.058 ----- -0.936 1.854 -0.102 RESID 13 (Y): -1.240 -0.033 ----- ----- 1.422 0.977 RESID 14 (E): -2.972 0.794 ----- -0.385 1.304 0.112 RESID 15 (S): -0.064 -0.169 ----- -0.587 1.466 0.734 RESID 16 (E): 1.153 0.120 ----- -0.723 -0.174 0.146 RESID 17 (A): -2.953 0.541 ----- -1.113 0.573 0.461 RESID 18 (R): 1.151 0.229 ----- -0.422 2.828 1.662 RESID 19 (D): -4.928 0.127 ----- -0.314 0.205 0.011 RESID 20 (T): -2.420 0.612 ----- -0.810 2.838 -0.504 RESID 21 (K): ----- -0.242 ----- 1.295 0.391 ----- RESID 22 (L): -2.896 0.033 ----- -0.495 1.013 0.429 RESID 23 (G): -1.061 ----- ----- -0.864 ----- 0.035 RESID 24 (P): ----- 0.308 ----- 1.513 -1.699 ----- RESID 25 (E): -0.137 0.244 ----- -0.158 1.125 -0.607 RESID 26 (E): 0.123 0.228 ----- -1.150 2.934 0.532 RESID 27 (I): 5.051 0.818 ----- -1.297 -1.665 -0.148 RESID 28 (T): 4.303 -0.146 ----- -0.735 -2.600 -0.279 RESID 29 (R): 0.061 -0.426 ----- 0.512 0.106 -0.380 RESID 30 (D): -0.157 -0.140 ----- -0.685 -3.921 0.036 RESID 31 (I): -0.481 -0.422 ----- 0.197 0.875 -0.635 RESID 32 (P): ----- -0.298 ----- 0.561 -0.239 ----- RESID 33 (N): 0.314 -0.105 ----- 1.209 0.480 0.273 RESID 34 (V): -4.118 0.046 ----- 0.008 0.717 -0.190 RESID 35 (G): 1.509 ----- ----- -0.195 ----- 0.368 RESID 36 (E): -3.640 -0.066 ----- 0.222 -0.273 -0.346 RESID 37 (D): -0.651 -0.145 ----- 0.386 -0.544 0.202 RESID 38 (A): -0.003 -0.036 ----- -0.880 -0.404 0.141 RESID 39 (L): 4.900 -0.443 ----- 0.702 1.495 0.281 RESID 40 (R): -1.456 -0.050 ----- 1.137 0.086 -0.610 RESID 41 (N): -1.154 0.254 ----- -0.076 0.263 0.847 RESID 42 (L): -2.366 0.278 ----- -2.373 0.234 -0.200 RESID 43 (D): -1.870 -0.351 ----- -0.380 -2.619 1.045 RESID 44 (D): -4.809 -0.213 ----- 0.567 -0.279 -0.520 RESID 45 (R): 0.743 0.064 ----- -1.139 0.555 0.381 RESID 46 (G): -5.109 ----- ----- 0.060 ----- -0.102 RESID 47 (V): 1.146 0.130 ----- 2.457 -0.789 0.671 RESID 48 (I): 3.859 0.230 ----- -1.116 2.079 0.039 RESID 49 (R): -3.014 0.142 ----- 0.673 0.016 -0.697 RESID 50 (I): 0.583 -0.303 ----- 3.026 ----- 0.119 RESID 51 (G): 2.715 ----- ----- -0.283 ----- -0.210 RESID 52 (A): -0.843 -0.306 ----- 2.014 -1.521 0.043 RESID 53 (E): -2.630 0.719 ----- ----- 0.156 -0.196 RESID 54 (V): -8.452 0.829 ----- -2.010 2.544 0.759 RESID 55 (K): 0.401 0.132 ----- -1.378 0.924 1.432 RESID 56 (D): -1.932 -0.612 ----- -0.324 -0.179 -0.486 RESID 57 (G): -1.509 ----- ----- 0.632 ----- 0.285 RESID 58 (D): -1.727 -0.416 ----- 1.970 0.583 0.081 RESID 59 (L): -3.572 -0.308 ----- 2.640 1.881 0.147 RESID 60 (L): 3.796 0.500 ----- ----- 4.971 0.820 RESID 61 (V): 4.879 0.251 ----- 1.939 1.389 0.052 RESID 62 (G): 6.328 ----- ----- 1.214 ----- 1.090 RESID 63 (K): 0.280 0.489 ----- 0.575 -0.933 0.787 RESID 64 (V): -7.109 0.695 ----- -3.408 0.918 0.476 RESID 65 (T): 1.905 -0.276 ----- 1.028 3.371 0.527 RESID 66 (P): ----- 0.119 ----- 1.166 0.528 ----- RESID 67 (K): 0.644 -0.085 ----- 0.815 1.173 0.563 RESID 68 (G): 2.068 ----- ----- 0.831 ----- 0.201 RESID 69 (V): -5.885 0.359 ----- -1.903 0.847 -0.445 RESID 70 (T): 1.130 0.242 ----- -2.345 1.071 0.084 RESID 71 (E): 2.354 -0.147 ----- 1.482 1.073 0.248 RESID 72 (L): 0.781 0.205 ----- -0.277 -0.301 0.275 RESID 73 (T): 3.617 -0.023 ----- 0.938 -0.455 0.741 RESID 74 (A): -2.282 -0.002 ----- 0.218 -0.031 0.017 RESID 75 (E): 0.251 -0.063 ----- 0.666 0.737 -0.176 RESID 76 (E): 1.965 -0.112 ----- 0.627 1.066 0.360 RESID 77 (R): 1.757 -0.183 ----- 0.107 -0.663 0.550 RESID 78 (L): 1.123 -0.248 ----- -0.999 0.542 -0.508 RESID 79 (L): -0.897 0.022 ----- 0.677 0.984 -0.062 RESID 80 (H): -0.031 0.204 ----- -1.646 1.283 -0.105 RESID 81 (A): 2.000 0.239 ----- 0.633 0.828 1.017 RESID 82 (I): -0.665 -0.012 ----- -0.038 1.041 0.673 RESID 83 (F): 2.351 0.237 ----- -0.318 0.388 -0.503 RESID 84 (G): 3.872 ----- ----- -0.011 ----- 0.420 RESID 85 (E): 3.659 -0.245 ----- 2.009 -2.663 0.451 RESID 86 (K): -1.517 -0.109 ----- 0.002 0.732 -0.303 RESID 87 (A): -2.048 -0.350 ----- 1.315 -0.952 -0.109 RESID 88 (R): -0.874 -0.001 ----- 0.058 0.068 -0.302 RESID 89 (E): 0.219 0.081 ----- 0.139 -2.148 0.003 RESID 90 (V): -5.298 0.755 ----- -1.218 0.902 -0.018 RESID 91 (R): -5.329 0.109 ----- ----- 1.172 -0.075 RESID 92 (D): -4.394 0.082 ----- ----- 0.713 0.058 RESID 93 (T): 8.302 0.166 ----- -0.620 -2.292 1.274 RESID 94 (S): 1.714 0.015 ----- 1.242 -0.115 0.825 RESID 95 (L): 4.137 0.283 ----- ----- 0.393 0.398 RESID 96 (R): 4.711 0.586 ----- -1.334 3.787 0.217 RESID 97 (V): -5.650 -1.120 ----- 1.891 -2.029 0.222 RESID 98 (P): ----- 0.017 ----- 0.252 0.405 ----- RESID 99 (H): 1.802 -0.224 ----- 1.477 0.821 0.165 RESID 100 (G): 0.413 ----- ----- 0.240 ----- 0.487 RESID 101 (G): -0.917 ----- ----- 0.001 ----- 0.487 RESID 102 (G): -2.693 ----- ----- 0.286 ----- -0.106 RESID 103 (G): 0.428 ----- ----- 2.545 ----- 0.512 RESID 104 (I): 3.583 0.659 ----- -1.968 -1.764 0.609 RESID 105 (I): -0.437 0.077 ----- -0.884 -0.764 0.627 RESID 106 (H): 6.142 -0.221 ----- 0.499 1.750 1.212 RESID 107 (D): -6.058 -0.084 ----- ----- -1.981 0.104 RESID 108 (V): 0.656 0.549 ----- 0.301 1.507 0.066 RESID 109 (K): -1.426 0.147 ----- ----- 3.068 1.211 RESID 110 (V): -1.249 0.318 ----- ----- -0.453 0.083 RESID 111 (F): -1.493 0.116 ----- 0.286 0.552 0.230 RESID 112 (N): 1.352 0.248 ----- 0.367 -0.085 2.010 RESID 113 (R): 3.819 0.223 ----- 0.374 0.359 0.102 RESID 114 (E): 1.381 0.054 ----- -0.442 0.706 0.445 RESID 115 (D): -2.624 0.303 ----- -0.138 0.382 -0.399 RESID 116 (G): -0.623 ----- ----- 0.281 ----- 0.149 RESID 117 (D): -2.557 -0.124 ----- 2.079 0.112 -0.604 RESID 118 (E): -1.534 -0.051 ----- -0.070 -0.841 0.158 RESID 119 (L): 5.649 0.025 ----- ----- 0.149 -0.033 RESID 120 (P): ----- ----- ----- ----- 1.119 ----- RESID 121 (P): ----- -0.052 ----- 0.146 0.568 ----- RESID 122 (G): 0.812 ----- ----- 0.687 ----- 0.106 RESID 123 (V): -0.663 -0.542 ----- 1.354 -0.758 0.392 RESID 124 (N): 4.762 -0.012 ----- 1.631 -1.343 0.467 RESID 125 (Q): 2.831 0.539 ----- 0.915 0.516 0.191 RESID 126 (L): 2.814 0.257 ----- -0.002 1.805 0.446 RESID 127 (V): 0.321 0.245 ----- 0.533 -0.466 0.389 RESID 128 (R): 1.566 0.012 ----- 0.873 -1.415 0.595 RESID 129 (V): 4.918 0.033 ----- -0.300 0.185 0.923 RESID 130 (Y): 1.368 0.346 ----- -0.337 -1.289 0.144 RESID 131 (I): 1.418 0.180 ----- ----- -1.134 0.616 RESID 132 (V): 2.830 0.092 ----- 0.171 0.880 1.543 RESID 133 (Q): 2.272 0.201 ----- -0.743 2.236 0.632 RESID 134 (K): 0.586 0.106 ----- 1.220 -0.382 0.245 RESID 135 (R): 1.668 0.198 ----- -0.388 1.883 0.168 RESID 136 (K): 0.493 0.362 ----- -0.654 0.246 0.326 RESID 137 (I): 6.088 -0.634 ----- 1.415 -1.899 -0.386 RESID 138 (S): 4.062 -0.226 ----- 0.695 -0.511 0.196 RESID 139 (E): 0.303 0.136 ----- -0.246 0.243 -0.454 RESID 140 (G): 2.182 ----- ----- 0.499 ----- 0.023 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 130 Average Difference: -0.277 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 150 Average Difference: -0.052 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 123 Average Difference: -0.162 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 121 Average Difference: -0.296 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 130 Average Difference: -0.227 +/- 0.502 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 121.845 -2.720 RESID 4 (V): HA 4.070 4.070 4.528 -0.458 RESID 4 (V): CA 62.500 62.500 61.920 0.580 RESID 4 (V): CB 32.969 32.969 33.464 -0.495 RESID 4 (V): H 7.998 7.998 8.297 -0.299 RESID 5 (Y): N 122.640 122.640 123.009 -0.369 RESID 5 (Y): HA 4.674 4.674 5.012 -0.338 RESID 5 (Y): CA 58.281 58.281 57.148 1.133 RESID 5 (Y): CB 38.594 38.594 39.468 -0.874 RESID 5 (Y): H 8.305 8.305 8.235 0.070 RESID 6 (T): N 114.861 114.861 117.478 -2.617 RESID 6 (T): HA 4.548 4.548 4.444 0.104 RESID 6 (T): CA 61.796 61.796 60.358 1.438 RESID 6 (T): CB 70.234 70.234 70.392 -0.158 RESID 6 (T): H 8.003 8.003 8.365 -0.362 RESID 7 (S): N 118.140 118.140 118.647 -0.507 RESID 7 (S): HA 4.600 4.600 4.500 0.100 RESID 7 (S): CA 57.578 57.578 58.099 -0.521 RESID 7 (S): CB 64.609 64.609 63.703 0.906 RESID 7 (S): H 8.487 8.487 8.307 0.180 RESID 8 (I): N 121.375 121.375 120.098 1.277 RESID 8 (I): HA 4.627 4.627 4.325 0.302 RESID 8 (I): CA 60.390 60.390 61.362 -0.972 RESID 8 (I): CB 40.000 40.000 38.775 1.225 RESID 8 (I): H 8.139 8.139 8.140 -0.001 RESID 9 (H): N 125.734 125.734 125.202 0.532 RESID 9 (H): HA 4.768 4.768 4.784 -0.016 RESID 9 (H): CB 32.617 32.617 33.891 -1.274 RESID 9 (H): H 8.743 8.743 8.476 0.267 RESID 10 (I): N 125.875 125.875 121.936 3.939 RESID 10 (I): HA 4.806 4.806 4.862 -0.056 RESID 10 (I): CB 39.297 39.297 39.365 -0.068 RESID 10 (I): H 8.035 8.035 8.691 -0.656 RESID 11 (E): N 129.438 129.438 128.961 0.477 RESID 11 (E): HA 4.472 4.472 4.276 0.196 RESID 11 (E): CA 54.062 54.062 55.075 -1.013 RESID 11 (E): CB 32.617 32.617 31.416 1.201 RESID 11 (E): H 8.934 8.934 9.098 -0.164 RESID 12 (E): N 123.983 123.983 121.042 2.941 RESID 12 (E): HA 4.752 4.752 4.324 0.428 RESID 12 (E): CA 54.062 54.062 55.122 -1.060 RESID 12 (E): CB 32.617 32.617 30.339 2.278 RESID 12 (E): H 8.192 8.192 8.090 0.102 RESID 13 (Y): N 122.826 122.826 123.474 -0.648 RESID 13 (Y): HA 4.741 4.741 4.713 0.028 RESID 13 (Y): CB 42.812 42.812 41.276 1.536 RESID 13 (Y): H 8.926 8.926 8.318 0.608 RESID 14 (E): N 119.329 119.329 122.728 -3.399 RESID 14 (E): HA 5.647 5.647 4.761 0.886 RESID 14 (E): CA 54.765 54.765 55.164 -0.399 RESID 14 (E): CB 34.375 34.375 32.622 1.753 RESID 14 (E): H 8.716 8.716 8.638 0.078 RESID 15 (S): N 116.172 116.172 117.303 -1.131 RESID 15 (S): HA 4.616 4.616 4.757 -0.141 RESID 15 (S): CA 57.578 57.578 57.977 -0.399 RESID 15 (S): CB 66.015 66.015 64.432 1.583 RESID 15 (S): H 8.922 8.922 8.312 0.610 RESID 16 (E): N 125.172 125.172 124.252 0.920 RESID 16 (E): HA 5.082 5.082 4.840 0.242 RESID 16 (E): CA 54.062 54.062 54.687 -0.625 RESID 16 (E): CB 32.969 32.969 33.182 -0.213 RESID 16 (E): H 8.587 8.587 8.339 0.248 RESID 17 (A): N 124.890 124.890 126.256 -1.366 RESID 17 (A): HA 4.969 4.969 4.494 0.475 RESID 17 (A): CA 50.547 50.547 51.419 -0.872 RESID 17 (A): CB 19.610 19.610 19.320 0.290 RESID 17 (A): H 9.000 9.000 8.296 0.704 RESID 18 (R): N 125.376 125.376 125.295 0.081 RESID 18 (R): HA 5.175 5.175 5.146 0.029 RESID 18 (R): CA 54.765 54.765 54.692 0.073 RESID 18 (R): CB 34.375 34.375 31.570 2.805 RESID 18 (R): H 9.624 9.624 8.131 1.493 RESID 19 (D): N 119.828 119.828 123.653 -3.825 RESID 19 (D): HA 4.685 4.685 4.491 0.194 RESID 19 (D): CA 55.117 55.117 54.470 0.647 RESID 19 (D): CB 41.406 41.406 41.045 0.361 RESID 19 (D): H 8.420 8.420 8.555 -0.135 RESID 20 (T): N 112.948 112.948 115.039 -2.091 RESID 20 (T): HA 4.979 4.979 4.396 0.583 RESID 20 (T): CA 60.390 60.390 61.553 -1.163 RESID 20 (T): CB 73.046 73.046 70.206 2.840 RESID 20 (T): H 7.602 7.602 8.332 -0.730 RESID 21 (K): HA 4.146 4.146 4.372 -0.226 RESID 21 (K): CA 58.984 58.984 57.941 1.044 RESID 21 (K): CB 32.266 32.266 31.506 0.760 RESID 22 (L): N 117.346 117.346 120.192 -2.846 RESID 22 (L): HA 4.532 4.532 4.494 0.038 RESID 22 (L): CA 54.062 54.062 54.584 -0.522 RESID 22 (L): CB 42.812 42.812 41.737 1.075 RESID 22 (L): H 7.848 7.848 7.405 0.443 RESID 23 (G): N 108.437 108.437 109.436 -0.999 RESID 23 (G): CA 43.516 43.516 44.379 -0.863 RESID 23 (G): H 7.407 7.407 7.381 0.026 RESID 24 (P): HA 4.894 4.894 4.582 0.312 RESID 24 (P): CA 63.906 63.906 62.441 1.465 RESID 24 (P): CB 31.563 31.563 33.215 -1.653 RESID 25 (E): N 118.281 118.281 118.353 -0.072 RESID 25 (E): HA 4.621 4.621 4.378 0.243 RESID 25 (E): CA 56.523 56.523 56.698 -0.175 RESID 25 (E): CB 32.266 32.266 31.194 1.072 RESID 25 (E): H 8.341 8.341 8.948 -0.607 RESID 26 (E): N 119.406 119.406 119.197 0.209 RESID 26 (E): HA 4.710 4.710 4.484 0.226 RESID 26 (E): CA 54.765 54.765 55.811 -1.046 RESID 26 (E): CB 33.672 33.672 30.901 2.771 RESID 26 (E): H 8.336 8.336 7.768 0.568 RESID 27 (I): N 127.472 127.472 121.838 5.634 RESID 27 (I): HA 5.009 5.009 4.214 0.795 RESID 27 (I): CA 60.390 60.390 62.136 -1.746 RESID 27 (I): CB 37.187 37.187 38.722 -1.535 RESID 27 (I): H 8.405 8.405 8.569 -0.164 RESID 28 (T): N 124.387 124.387 121.813 2.574 RESID 28 (T): HA 4.492 4.492 4.586 -0.094 RESID 28 (T): CA 59.687 59.687 60.176 -0.489 RESID 28 (T): CB 68.125 68.125 70.098 -1.973 RESID 28 (T): H 8.191 8.191 8.401 -0.210 RESID 29 (R): N 120.568 120.568 119.771 0.797 RESID 29 (R): HA 4.202 4.202 4.713 -0.511 RESID 29 (R): CA 55.468 55.468 54.919 0.549 RESID 29 (R): CB 32.266 32.266 31.631 0.635 RESID 29 (R): H 7.995 7.995 8.408 -0.413 RESID 30 (D): N 123.906 123.906 122.928 0.978 RESID 30 (D): HA 4.619 4.619 4.738 -0.119 RESID 30 (D): CA 53.359 53.359 53.911 -0.552 RESID 30 (D): CB 38.594 38.594 42.331 -3.737 RESID 30 (D): H 8.784 8.784 8.680 0.104 RESID 31 (I): N 123.422 123.422 123.557 -0.135 RESID 31 (I): HA 4.063 4.063 4.469 -0.406 RESID 31 (I): CA 57.578 57.578 56.717 0.861 RESID 31 (I): CB 40.703 40.703 37.227 3.476 RESID 31 (I): H 7.404 7.404 8.107 -0.703 RESID 32 (P): HA 4.273 4.273 4.547 -0.274 RESID 32 (P): CA 63.554 63.554 63.069 0.485 RESID 32 (P): CB 32.266 32.266 32.460 -0.194 RESID 33 (N): N 114.027 114.027 115.956 -1.929 RESID 33 (N): HA 4.269 4.269 4.365 -0.096 RESID 33 (N): CA 55.117 55.117 53.868 1.249 RESID 33 (N): CB 37.891 37.891 37.269 0.622 RESID 33 (N): H 8.880 8.880 8.674 0.206 RESID 34 (V): N 117.111 117.111 120.426 -3.315 RESID 34 (V): HA 4.249 4.249 4.248 0.001 RESID 34 (V): CA 62.148 62.148 61.588 0.560 RESID 34 (V): CB 33.672 33.672 33.603 0.069 RESID 34 (V): H 7.328 7.328 7.569 -0.241 RESID 35 (G): N 113.600 113.600 112.273 1.327 RESID 35 (G): CA 44.219 44.219 44.406 -0.187 RESID 35 (G): H 8.653 8.653 8.227 0.426 RESID 36 (E): N 118.562 118.562 123.380 -4.818 RESID 36 (E): HA 3.888 3.888 3.961 -0.073 RESID 36 (E): CA 59.687 59.687 58.921 0.766 RESID 36 (E): CB 29.453 29.453 29.075 0.378 RESID 36 (E): H 8.457 8.457 8.859 -0.402 RESID 37 (D): N 118.140 118.140 119.886 -1.746 RESID 37 (D): HA 4.335 4.335 4.488 -0.153 RESID 37 (D): CA 56.875 56.875 56.527 0.348 RESID 37 (D): CB 40.000 40.000 40.417 -0.417 RESID 37 (D): H 8.728 8.728 8.579 0.149 RESID 38 (A): N 120.752 120.752 121.249 -0.497 RESID 38 (A): HA 4.288 4.288 4.157 0.131 RESID 38 (A): CA 53.359 53.359 54.380 -1.021 RESID 38 (A): CB 18.555 18.555 19.061 -0.506 RESID 38 (A): H 7.642 7.642 7.819 -0.177 RESID 39 (L): N 117.015 117.015 112.299 4.716 RESID 39 (L): HA 4.295 4.295 4.738 -0.443 RESID 39 (L): CA 54.765 54.765 54.063 0.702 RESID 39 (L): CB 43.164 43.164 41.447 1.717 RESID 39 (L): H 7.446 7.446 7.110 0.336 RESID 40 (R): N 118.017 118.017 119.205 -1.188 RESID 40 (R): HA 4.064 4.064 4.094 -0.030 RESID 40 (R): CA 59.687 59.687 58.407 1.280 RESID 40 (R): CB 30.508 30.508 30.318 0.190 RESID 40 (R): H 7.079 7.079 7.675 -0.596 RESID 41 (N): N 115.439 115.439 115.620 -0.181 RESID 41 (N): HA 4.996 4.996 4.716 0.280 RESID 41 (N): CA 53.359 53.359 53.341 0.018 RESID 41 (N): CB 39.297 39.297 38.972 0.325 RESID 41 (N): H 9.057 9.057 8.318 0.739 RESID 42 (L): N 118.703 118.703 121.067 -2.364 RESID 42 (L): HA 4.403 4.403 4.134 0.269 RESID 42 (L): CA 54.062 54.062 56.502 -2.440 RESID 42 (L): CB 42.812 42.812 42.643 0.169 RESID 42 (L): H 7.719 7.719 7.799 -0.080 RESID 43 (D): N 122.791 122.791 124.786 -1.995 RESID 43 (D): HA 4.481 4.481 4.839 -0.358 RESID 43 (D): CA 52.656 52.656 52.834 -0.178 RESID 43 (D): CB 39.648 39.648 42.033 -2.385 RESID 43 (D): H 8.933 8.933 8.012 0.921 RESID 44 (D): N 114.917 114.917 119.531 -4.614 RESID 44 (D): HA 4.278 4.278 4.494 -0.216 RESID 44 (D): CA 56.875 56.875 56.069 0.806 RESID 44 (D): CB 40.000 40.000 40.674 -0.674 RESID 44 (D): H 8.281 8.281 8.803 -0.522 RESID 45 (R): N 118.140 118.140 116.772 1.368 RESID 45 (R): HA 4.366 4.366 4.261 0.105 RESID 45 (R): CA 55.117 55.117 56.675 -1.558 RESID 45 (R): CB 30.859 30.859 30.113 0.746 RESID 45 (R): H 8.500 8.500 8.225 0.275 RESID 46 (G): N 101.828 101.828 108.431 -6.603 RESID 46 (G): CA 45.273 45.273 45.063 0.210 RESID 46 (G): H 7.680 7.680 7.799 -0.119 RESID 47 (V): N 119.955 119.955 118.407 1.548 RESID 47 (V): HA 4.406 4.406 4.259 0.147 RESID 47 (V): CA 61.796 61.796 59.804 1.992 RESID 47 (V): CB 33.672 33.672 35.033 -1.361 RESID 47 (V): H 8.007 8.007 7.375 0.632 RESID 48 (I): N 128.406 128.406 123.516 4.890 RESID 48 (I): HA 4.202 4.202 3.984 0.218 RESID 48 (I): CA 59.687 59.687 60.815 -1.128 RESID 48 (I): CB 38.945 38.945 37.116 1.829 RESID 48 (I): H 8.145 8.145 8.455 -0.310 RESID 49 (R): N 123.765 123.765 127.104 -3.339 RESID 49 (R): HA 4.328 4.328 4.235 0.093 RESID 49 (R): CA 56.875 56.875 56.181 0.694 RESID 49 (R): CB 31.563 31.563 31.579 -0.016 RESID 49 (R): H 7.447 7.447 7.715 -0.268 RESID 50 (I): N 121.094 121.094 119.973 1.121 RESID 50 (I): HA 3.414 3.414 3.854 -0.440 RESID 50 (I): CA 64.609 64.609 61.193 3.416 RESID 50 (I): H 8.284 8.284 8.268 0.016 RESID 51 (G): N 115.791 115.791 112.961 2.830 RESID 51 (G): CA 44.922 44.922 45.230 -0.308 RESID 51 (G): H 8.679 8.679 8.902 -0.223 RESID 52 (A): N 122.065 122.065 122.899 -0.834 RESID 52 (A): HA 4.246 4.246 4.579 -0.333 RESID 52 (A): CA 52.656 52.656 50.682 1.974 RESID 52 (A): CB 18.906 18.906 20.305 -1.399 RESID 52 (A): H 7.496 7.496 7.491 0.005 RESID 53 (E): N 121.468 121.468 123.268 -1.800 RESID 53 (E): HA 4.892 4.892 4.205 0.687 RESID 53 (E): CB 30.508 30.508 30.198 0.310 RESID 53 (E): H 8.427 8.427 8.588 -0.161 RESID 54 (V): N 117.437 117.437 124.018 -6.581 RESID 54 (V): HA 4.979 4.979 4.115 0.864 RESID 54 (V): CA 58.632 58.632 60.534 -1.902 RESID 54 (V): CB 35.781 35.781 33.126 2.655 RESID 54 (V): H 9.002 9.002 8.165 0.838 RESID 55 (K): N 123.906 123.906 123.846 0.060 RESID 55 (K): HA 4.698 4.698 4.583 0.115 RESID 55 (K): CA 53.359 53.359 54.894 -1.535 RESID 55 (K): CB 35.781 35.781 34.829 0.952 RESID 55 (K): H 9.244 9.244 8.060 1.184 RESID 56 (D): N 118.562 118.562 120.270 -1.708 RESID 56 (D): HA 3.764 3.764 4.292 -0.528 RESID 56 (D): CA 56.172 56.172 55.589 0.583 RESID 56 (D): CB 40.000 40.000 40.412 -0.412 RESID 56 (D): H 8.176 8.176 8.481 -0.305 RESID 57 (G): N 112.515 112.515 112.772 -0.257 RESID 57 (G): CA 45.625 45.625 45.096 0.529 RESID 57 (G): H 8.841 8.841 8.916 -0.075 RESID 58 (D): N 121.375 121.375 122.487 -1.112 RESID 58 (D): HA 4.532 4.532 4.858 -0.326 RESID 58 (D): CA 54.765 54.765 53.154 1.611 RESID 58 (D): CB 41.055 41.055 40.002 1.053 RESID 58 (D): H 8.209 8.209 8.007 0.202 RESID 59 (L): N 119.828 119.828 122.100 -2.272 RESID 59 (L): HA 3.976 3.976 4.233 -0.257 RESID 59 (L): CA 56.875 56.875 55.127 1.748 RESID 59 (L): CB 44.219 44.219 42.640 1.579 RESID 59 (L): H 8.570 8.570 7.816 0.754 RESID 60 (L): N 116.594 116.594 113.994 2.600 RESID 60 (L): HA 4.518 4.518 3.992 0.526 RESID 60 (L): CB 44.922 44.922 40.388 4.534 RESID 60 (L): H 8.816 8.816 7.825 0.991 RESID 61 (V): N 115.656 115.656 116.383 -0.727 RESID 61 (V): HA 4.618 4.618 4.190 0.428 RESID 61 (V): CA 61.093 61.093 60.186 0.907 RESID 61 (V): CB 36.484 36.484 35.126 1.358 RESID 61 (V): H 7.322 7.322 7.346 -0.024 RESID 62 (G): N 117.191 117.191 113.778 3.413 RESID 62 (G): CA 45.625 45.625 44.577 1.048 RESID 62 (G): H 9.563 9.563 8.108 1.455 RESID 63 (K): N 127.584 127.584 126.885 0.699 RESID 63 (K): HA 5.328 5.328 4.831 0.497 RESID 63 (K): CA 56.172 56.172 54.893 1.279 RESID 63 (K): CB 35.078 35.078 35.296 -0.218 RESID 63 (K): H 8.712 8.712 7.590 1.122 RESID 64 (V): N 114.383 114.383 121.820 -7.437 RESID 64 (V): HA 5.523 5.523 4.835 0.688 RESID 64 (V): CA 57.578 57.578 60.692 -3.114 RESID 64 (V): CB 35.781 35.781 34.993 0.788 RESID 64 (V): H 8.481 8.481 7.937 0.544 RESID 65 (T): N 118.431 118.431 115.729 2.702 RESID 65 (T): HA 4.602 4.602 4.933 -0.331 RESID 65 (T): CA 59.687 59.687 58.512 1.175 RESID 65 (T): CB 72.343 72.343 68.842 3.501 RESID 65 (T): H 8.637 8.637 8.014 0.623 RESID 66 (P): HA 4.557 4.557 4.407 0.150 RESID 66 (P): CA 63.906 63.906 62.931 0.975 RESID 66 (P): CB 32.969 32.969 32.600 0.369 RESID 67 (K): N 122.359 122.359 119.509 2.850 RESID 67 (K): HA 4.391 4.391 4.564 -0.173 RESID 67 (K): CA 56.172 56.172 55.029 1.143 RESID 67 (K): CB 35.078 35.078 36.162 -1.084 RESID 67 (K): H 8.371 8.371 7.873 0.498 RESID 68 (G): N 109.563 109.563 107.489 2.074 RESID 68 (G): CA 44.922 44.922 43.993 0.929 RESID 68 (G): H 8.583 8.583 8.131 0.452 RESID 69 (V): N 118.378 118.378 119.335 -0.957 RESID 69 (V): HA 4.032 4.032 4.110 -0.078 RESID 69 (V): CA 63.203 63.203 64.460 -1.257 RESID 69 (V): CB 32.266 32.266 32.127 0.139 RESID 69 (V): H 8.235 8.235 8.513 -0.278 RESID 70 (T): N 114.484 114.484 116.963 -2.479 RESID 70 (T): HA 4.281 4.281 4.437 -0.156 RESID 70 (T): CA 62.500 62.500 63.607 -1.107 RESID 70 (T): CB 69.531 69.531 68.197 1.334 RESID 70 (T): H 8.085 8.085 8.177 -0.092 RESID 71 (E): N 121.656 121.656 120.816 0.840 RESID 71 (E): HA 4.325 4.325 4.552 -0.227 RESID 71 (E): CA 56.172 56.172 55.806 0.366 RESID 71 (E): CB 30.859 30.859 30.439 0.420 RESID 71 (E): H 8.175 8.175 8.155 0.020 RESID 72 (L): N 122.219 122.219 120.351 1.868 RESID 72 (L): HA 4.534 4.534 4.385 0.149 RESID 72 (L): CA 54.765 54.765 54.641 0.124 RESID 72 (L): CB 42.812 42.812 42.331 0.481 RESID 72 (L): H 7.770 7.770 7.615 0.155 RESID 73 (T): N 114.407 114.407 112.759 1.648 RESID 73 (T): HA 4.405 4.405 4.566 -0.161 RESID 73 (T): CA 61.093 61.093 60.496 0.597 RESID 73 (T): CB 70.937 70.937 71.679 -0.742 RESID 73 (T): H 8.869 8.869 8.384 0.485 RESID 74 (A): N 123.782 123.782 123.933 -0.151 RESID 74 (A): HA 4.026 4.026 4.134 -0.108 RESID 74 (A): CA 55.468 55.468 54.869 0.599 RESID 74 (A): CB 18.203 18.203 18.614 -0.411 RESID 74 (A): H 8.831 8.831 8.726 0.105 RESID 75 (E): N 117.578 117.578 117.827 -0.249 RESID 75 (E): HA 4.043 4.043 3.967 0.076 RESID 75 (E): CA 59.687 59.687 59.189 0.498 RESID 75 (E): CB 29.453 29.453 29.331 0.122 RESID 75 (E): H 8.637 8.637 8.283 0.354 RESID 76 (E): N 120.042 120.042 118.210 1.832 RESID 76 (E): HA 4.010 4.010 4.021 -0.011 RESID 76 (E): CA 58.281 58.281 58.576 -0.295 RESID 76 (E): CB 30.859 30.859 29.256 1.603 RESID 76 (E): H 7.847 7.847 7.644 0.203 RESID 77 (R): N 119.687 119.687 117.937 1.750 RESID 77 (R): HA 3.975 3.975 4.045 -0.070 RESID 77 (R): CA 58.984 58.984 58.961 0.024 RESID 77 (R): CB 30.156 30.156 30.446 -0.290 RESID 77 (R): H 8.452 8.452 7.350 1.102 RESID 78 (L): N 120.250 120.250 118.105 2.145 RESID 78 (L): HA 4.210 4.210 4.774 -0.564 RESID 78 (L): CA 56.875 56.875 56.883 -0.008 RESID 78 (L): CB 42.109 42.109 42.038 0.071 RESID 78 (L): H 7.685 7.685 7.709 -0.024 RESID 79 (L): N 119.265 119.265 120.781 -1.516 RESID 79 (L): HA 4.208 4.208 4.213 -0.005 RESID 79 (L): CA 56.875 56.875 55.792 1.083 RESID 79 (L): CB 42.109 42.109 41.333 0.776 RESID 79 (L): H 7.679 7.679 7.766 -0.087 RESID 80 (H): N 118.348 118.348 118.222 0.126 RESID 80 (H): HA 4.422 4.422 4.265 0.157 RESID 80 (H): CA 57.578 57.578 59.167 -1.589 RESID 80 (H): CB 30.156 30.156 28.916 1.240 RESID 80 (H): H 8.127 8.127 7.997 0.130 RESID 81 (A): N 122.359 122.359 121.139 1.220 RESID 81 (A): HA 4.204 4.204 3.924 0.280 RESID 81 (A): CA 54.062 54.062 53.787 0.275 RESID 81 (A): CB 18.906 18.906 18.155 0.751 RESID 81 (A): H 7.908 7.908 7.247 0.661 RESID 82 (I): N 117.705 117.705 118.018 -0.313 RESID 82 (I): HA 3.972 3.972 4.063 -0.091 RESID 82 (I): CA 62.500 62.500 63.235 -0.735 RESID 82 (I): CB 38.594 38.594 37.747 0.847 RESID 82 (I): H 7.780 7.780 7.302 0.478 RESID 83 (F): N 120.528 120.528 118.800 1.728 RESID 83 (F): HA 4.633 4.633 4.496 0.137 RESID 83 (F): CA 58.281 58.281 59.501 -1.220 RESID 83 (F): CB 40.000 40.000 39.355 0.645 RESID 83 (F): H 8.227 8.227 8.843 -0.616 RESID 84 (G): N 110.328 110.328 106.441 3.887 RESID 84 (G): CA 45.625 45.625 45.176 0.449 RESID 84 (G): H 8.157 8.157 7.993 0.164 RESID 85 (E): N 120.975 120.975 119.867 1.108 RESID 85 (E): HA 4.234 4.234 4.518 -0.284 RESID 85 (E): CA 57.226 57.226 55.531 1.695 RESID 85 (E): CB 30.156 30.156 32.363 -2.207 RESID 85 (E): H 8.374 8.374 8.220 0.154 RESID 86 (K): N 121.202 121.202 122.258 -1.056 RESID 86 (K): HA 4.291 4.291 4.264 0.027 RESID 86 (K): CA 56.172 56.172 56.430 -0.258 RESID 86 (K): CB 32.969 32.969 32.258 0.711 RESID 86 (K): H 8.230 8.230 8.413 -0.183 RESID 87 (A): N 124.596 124.596 125.892 -1.296 RESID 87 (A): HA 4.236 4.236 4.545 -0.309 RESID 87 (A): CA 52.656 52.656 51.289 1.367 RESID 87 (A): CB 19.610 19.610 20.651 -1.041 RESID 87 (A): H 8.179 8.179 8.187 -0.008 RESID 88 (R): N 120.688 120.688 122.111 -1.423 RESID 88 (R): HA 4.344 4.344 4.216 0.128 RESID 88 (R): CA 56.172 56.172 56.621 -0.449 RESID 88 (R): CB 30.859 30.859 30.571 0.288 RESID 88 (R): H 8.274 8.274 8.398 -0.124 RESID 89 (E): N 124.469 124.469 123.070 1.399 RESID 89 (E): HA 4.575 4.575 4.608 -0.033 RESID 89 (E): CA 55.468 55.468 55.421 0.047 RESID 89 (E): CB 30.156 30.156 32.347 -2.191 RESID 89 (E): H 8.632 8.632 8.537 0.095 RESID 90 (V): N 114.440 114.440 116.622 -2.182 RESID 90 (V): HA 5.047 5.047 4.374 0.673 RESID 90 (V): CA 58.984 58.984 59.578 -0.594 RESID 90 (V): CB 36.484 36.484 34.611 1.873 RESID 90 (V): H 8.246 8.246 8.213 0.033 RESID 91 (R): N 118.602 118.602 121.869 -3.267 RESID 91 (R): HA 4.771 4.771 4.594 0.177 RESID 91 (R): CB 33.672 33.672 32.349 1.323 RESID 91 (R): H 9.062 9.062 8.494 0.568 RESID 92 (D): N 121.656 121.656 125.785 -4.129 RESID 92 (D): HA 4.754 4.754 4.629 0.125 RESID 92 (D): CB 41.406 41.406 39.746 1.659 RESID 92 (D): H 8.770 8.770 8.709 0.061 RESID 93 (T): N 124.654 124.654 111.414 13.240 RESID 93 (T): HA 4.586 4.586 4.435 0.151 RESID 93 (T): CA 60.390 60.390 60.722 -0.332 RESID 93 (T): CB 66.718 66.718 69.857 -3.139 RESID 93 (T): H 9.253 9.253 7.782 1.471 RESID 94 (S): N 117.437 117.437 116.387 1.050 RESID 94 (S): HA 4.455 4.455 4.445 0.010 RESID 94 (S): CA 60.390 60.390 58.910 1.480 RESID 94 (S): CB 63.906 63.906 64.123 -0.217 RESID 94 (S): H 8.564 8.564 7.533 1.031 RESID 95 (L): N 125.594 125.594 122.570 3.024 RESID 95 (L): HA 4.684 4.684 4.458 0.226 RESID 95 (L): CB 43.516 43.516 43.232 0.284 RESID 95 (L): H 8.964 8.964 8.519 0.445 RESID 96 (R): N 128.669 128.669 122.898 5.771 RESID 96 (R): HA 5.061 5.061 4.614 0.447 RESID 96 (R): CA 54.062 54.062 55.309 -1.247 RESID 96 (R): CB 34.375 34.375 30.968 3.408 RESID 96 (R): H 8.709 8.709 8.437 0.272 RESID 97 (V): N 121.375 121.375 124.364 -2.989 RESID 97 (V): HA 3.386 3.386 4.370 -0.984 RESID 97 (V): CA 61.093 61.093 59.159 1.934 RESID 97 (V): CB 32.266 32.266 34.722 -2.456 RESID 97 (V): H 8.745 8.745 8.488 0.257 RESID 98 (P): HA 4.543 4.543 4.537 0.006 RESID 98 (P): CA 62.500 62.500 62.239 0.261 RESID 98 (P): CB 32.969 32.969 32.296 0.673 RESID 99 (H): N 118.140 118.140 115.467 2.673 RESID 99 (H): HA 4.272 4.272 4.478 -0.206 RESID 99 (H): CA 58.281 58.281 56.654 1.627 RESID 99 (H): CB 30.156 30.156 29.239 0.917 RESID 99 (H): H 8.368 8.368 8.310 0.058 RESID 100 (G): N 116.101 116.101 115.298 0.803 RESID 100 (G): CA 45.625 45.625 45.362 0.263 RESID 100 (G): H 9.411 9.411 8.895 0.516 RESID 101 (G): N 108.798 108.798 109.523 -0.725 RESID 101 (G): CA 45.625 45.625 45.645 -0.020 RESID 101 (G): H 8.399 8.399 7.896 0.503 RESID 102 (G): N 105.967 105.967 108.759 -2.792 RESID 102 (G): CA 45.625 45.625 45.410 0.215 RESID 102 (G): H 8.310 8.310 8.369 -0.059 RESID 103 (G): N 107.574 107.574 107.588 -0.014 RESID 103 (G): CA 46.328 46.328 43.781 2.547 RESID 103 (G): H 8.075 8.075 7.550 0.525 RESID 104 (I): N 122.219 122.219 118.710 3.509 RESID 104 (I): HA 5.075 5.075 4.425 0.650 RESID 104 (I): CA 58.281 58.281 60.461 -2.180 RESID 104 (I): CB 40.703 40.703 42.736 -2.033 RESID 104 (I): H 8.269 8.269 7.793 0.476 RESID 105 (I): N 124.237 124.237 125.651 -1.414 RESID 105 (I): HA 4.312 4.312 4.365 -0.053 RESID 105 (I): CA 60.390 60.390 61.301 -0.911 RESID 105 (I): CB 34.375 34.375 35.101 -0.726 RESID 105 (I): H 8.965 8.965 8.368 0.597 RESID 106 (H): N 135.053 135.053 128.829 6.224 RESID 106 (H): HA 4.506 4.506 4.717 -0.211 RESID 106 (H): CA 57.578 57.578 56.989 0.589 RESID 106 (H): CB 33.672 33.672 31.848 1.824 RESID 106 (H): H 9.604 9.604 8.426 1.178 RESID 107 (D): N 112.528 112.528 119.003 -6.475 RESID 107 (D): HA 4.707 4.707 4.797 -0.090 RESID 107 (D): CB 42.812 42.812 44.708 -1.896 RESID 107 (D): H 7.930 7.930 7.777 0.153 RESID 108 (V): N 121.656 121.656 121.801 -0.145 RESID 108 (V): HA 5.028 5.028 4.650 0.378 RESID 108 (V): CA 61.796 61.796 61.076 0.720 RESID 108 (V): CB 36.484 36.484 34.940 1.544 RESID 108 (V): H 8.325 8.325 8.361 -0.036 RESID 109 (K): N 126.798 126.798 128.059 -1.261 RESID 109 (K): HA 4.676 4.676 4.642 0.034 RESID 109 (K): CB 37.187 37.187 34.612 2.575 RESID 109 (K): H 9.417 9.417 8.884 0.533 RESID 110 (V): N 121.892 121.892 123.140 -1.248 RESID 110 (V): HA 4.676 4.676 4.327 0.349 RESID 110 (V): CB 33.672 33.672 33.574 0.098 RESID 110 (V): H 8.206 8.206 8.145 0.061 RESID 111 (F): N 126.578 126.578 126.891 -0.313 RESID 111 (F): HA 4.995 4.995 4.801 0.194 RESID 111 (F): CA 56.172 56.172 55.845 0.327 RESID 111 (F): CB 42.109 42.109 41.595 0.514 RESID 111 (F): H 9.459 9.459 8.927 0.532 RESID 112 (N): N 121.797 121.797 119.548 2.249 RESID 112 (N): HA 5.425 5.425 5.094 0.331 RESID 112 (N): CA 52.656 52.656 51.660 0.996 RESID 112 (N): CB 42.109 42.109 41.717 0.393 RESID 112 (N): H 10.663 10.663 8.766 1.897 RESID 113 (R): N 130.516 130.516 125.794 4.722 RESID 113 (R): HA 4.435 4.435 4.412 0.023 RESID 113 (R): CA 59.687 59.687 58.908 0.779 RESID 113 (R): CB 30.859 30.859 30.101 0.758 RESID 113 (R): H 9.138 9.138 8.900 0.238 RESID 114 (E): N 119.008 119.008 119.035 -0.027 RESID 114 (E): HA 4.142 4.142 4.096 0.046 RESID 114 (E): CA 58.281 58.281 58.330 -0.049 RESID 114 (E): CB 29.453 29.453 29.168 0.285 RESID 114 (E): H 8.924 8.924 8.318 0.606 RESID 115 (D): N 116.593 116.593 117.189 -0.596 RESID 115 (D): HA 4.869 4.869 4.574 0.295 RESID 115 (D): CA 54.062 54.062 54.253 -0.191 RESID 115 (D): CB 42.109 42.109 41.736 0.373 RESID 115 (D): H 7.356 7.356 7.631 -0.275 RESID 116 (G): N 106.689 106.689 107.449 -0.760 RESID 116 (G): CA 44.922 44.922 44.620 0.302 RESID 116 (G): H 7.918 7.918 7.670 0.248 RESID 117 (D): N 119.329 119.329 120.952 -1.623 RESID 117 (D): HA 4.632 4.632 4.638 -0.006 RESID 117 (D): CA 55.468 55.468 53.147 2.321 RESID 117 (D): CB 41.406 41.406 42.029 -0.623 RESID 117 (D): H 7.220 7.220 7.784 -0.564 RESID 118 (E): N 123.484 123.484 124.563 -1.079 RESID 118 (E): HA 4.240 4.240 4.408 -0.168 RESID 118 (E): CA 56.875 56.875 56.798 0.076 RESID 118 (E): CB 29.453 29.453 30.646 -1.193 RESID 118 (E): H 8.626 8.626 8.567 0.059 RESID 119 (L): N 129.139 129.139 126.897 2.242 RESID 119 (L): HA 4.759 4.759 4.700 0.059 RESID 119 (L): CB 44.219 44.219 44.121 0.098 RESID 119 (L): H 8.106 8.106 8.271 -0.165 RESID 120 (P): CB 31.914 31.914 31.017 0.897 RESID 121 (P): HA 4.269 4.269 4.337 -0.068 RESID 121 (P): CA 63.906 63.906 63.767 0.139 RESID 121 (P): CB 31.563 31.563 31.164 0.399 RESID 122 (G): N 112.656 112.656 111.375 1.281 RESID 122 (G): CA 45.625 45.625 44.889 0.736 RESID 122 (G): H 8.827 8.827 8.631 0.196 RESID 123 (V): N 119.406 119.406 119.693 -0.287 RESID 123 (V): HA 4.017 4.017 4.580 -0.563 RESID 123 (V): CA 62.851 62.851 62.063 0.788 RESID 123 (V): CB 32.266 32.266 32.932 -0.666 RESID 123 (V): H 7.845 7.845 7.458 0.387 RESID 124 (N): N 124.609 124.609 121.539 3.070 RESID 124 (N): HA 4.877 4.877 4.843 0.034 RESID 124 (N): CA 54.765 54.765 53.665 1.100 RESID 124 (N): CB 40.000 40.000 41.101 -1.101 RESID 124 (N): H 9.206 9.206 8.908 0.298 RESID 125 (Q): N 117.959 117.959 114.962 2.997 RESID 125 (Q): HA 5.234 5.234 4.637 0.597 RESID 125 (Q): CA 56.172 56.172 55.206 0.966 RESID 125 (Q): CB 33.672 33.672 33.224 0.448 RESID 125 (Q): H 7.756 7.756 7.528 0.228 RESID 126 (L): N 125.559 125.559 122.205 3.354 RESID 126 (L): HA 5.261 5.261 4.802 0.459 RESID 126 (L): CA 54.765 54.765 54.485 0.280 RESID 126 (L): CB 47.734 47.734 46.213 1.521 RESID 126 (L): H 8.866 8.866 8.196 0.670 RESID 127 (V): N 126.578 126.578 125.384 1.194 RESID 127 (V): HA 5.127 5.127 4.564 0.563 RESID 127 (V): CA 60.390 60.390 60.614 -0.224 RESID 127 (V): CB 35.078 35.078 35.606 -0.528 RESID 127 (V): H 9.367 9.367 8.669 0.698 RESID 128 (R): N 126.578 126.578 125.242 1.336 RESID 128 (R): HA 5.259 5.259 5.108 0.151 RESID 128 (R): CA 54.765 54.765 54.477 0.288 RESID 128 (R): CB 33.672 33.672 33.551 0.121 RESID 128 (R): H 9.502 9.502 8.775 0.727 RESID 129 (V): N 123.977 123.977 123.127 0.850 RESID 129 (V): HA 4.489 4.489 4.327 0.162 RESID 129 (V): CA 61.093 61.093 61.992 -0.899 RESID 129 (V): CB 35.078 35.078 33.665 1.413 RESID 129 (V): H 9.051 9.051 8.214 0.837 RESID 130 (Y): N 124.673 124.673 124.799 -0.126 RESID 130 (Y): HA 5.419 5.419 5.062 0.357 RESID 130 (Y): CA 56.172 56.172 56.555 -0.383 RESID 130 (Y): CB 39.297 39.297 41.449 -2.152 RESID 130 (Y): H 8.650 8.650 8.768 -0.118 RESID 131 (I): N 125.227 125.227 122.132 3.095 RESID 131 (I): HA 4.869 4.869 4.757 0.112 RESID 131 (I): CB 40.000 40.000 42.612 -2.612 RESID 131 (I): H 9.509 9.509 8.287 1.222 RESID 132 (V): N 126.859 126.859 122.747 4.112 RESID 132 (V): HA 4.729 4.729 5.300 -0.571 RESID 132 (V): CA 61.093 61.093 59.417 1.676 RESID 132 (V): CB 33.672 33.672 34.642 -0.970 RESID 132 (V): H 9.606 9.606 8.161 1.445 RESID 133 (Q): N 128.406 128.406 126.504 1.902 RESID 133 (Q): HA 4.751 4.751 4.605 0.146 RESID 133 (Q): CA 54.765 54.765 55.500 -0.735 RESID 133 (Q): CB 31.563 31.563 29.502 2.061 RESID 133 (Q): H 9.153 9.153 8.344 0.809 RESID 134 (K): N 122.929 122.929 123.047 -0.118 RESID 134 (K): HA 4.725 4.725 4.684 0.041 RESID 134 (K): CA 56.172 56.172 55.822 0.350 RESID 134 (K): CB 33.320 33.320 34.373 -1.053 RESID 134 (K): H 8.561 8.561 8.400 0.161 RESID 135 (R): N 123.484 123.484 121.802 1.682 RESID 135 (R): HA 4.503 4.503 4.551 -0.048 RESID 135 (R): CA 55.468 55.468 54.834 0.634 RESID 135 (R): CB 32.266 32.266 32.461 -0.195 RESID 135 (R): H 8.596 8.596 8.640 -0.044 RESID 136 (K): N 123.906 123.906 120.795 3.111 RESID 136 (K): HA 4.467 4.467 4.188 0.279 RESID 136 (K): CA 56.172 56.172 56.374 -0.202 RESID 136 (K): CB 32.969 32.969 32.490 0.479 RESID 136 (K): H 8.608 8.608 8.182 0.426 RESID 137 (I): N 123.571 123.571 118.630 4.941 RESID 137 (I): HA 4.184 4.184 4.054 0.130 RESID 137 (I): CA 61.093 61.093 61.624 -0.531 RESID 137 (I): CB 38.594 38.594 38.347 0.247 RESID 137 (I): H 8.353 8.353 8.012 0.341 RESID 138 (S): N 119.547 119.547 118.889 0.658 RESID 138 (S): HA 4.503 4.503 4.318 0.185 RESID 138 (S): CA 58.281 58.281 58.578 -0.297 RESID 138 (S): CB 63.906 63.906 63.509 0.397 RESID 138 (S): H 8.410 8.410 8.226 0.184 RESID 139 (E): N 123.281 123.281 126.864 -3.583 RESID 139 (E): HA 4.307 4.307 4.132 0.175 RESID 139 (E): CA 56.875 56.875 57.899 -1.024 RESID 139 (E): CB 30.156 30.156 29.796 0.360 RESID 139 (E): H 8.489 8.489 8.790 -0.301 RESID 140 (G): N 109.792 109.792 106.843 2.949 RESID 140 (G): CA 45.625 45.625 44.915 0.710 RESID 140 (G): H 8.418 8.418 8.368 0.050 N HA C CA CB H RESID 5 (Y): -0.369 -0.338 ----- 1.133 -0.874 0.070 RESID 6 (T): -2.617 0.104 ----- 1.438 -0.158 -0.362 RESID 7 (S): -0.507 0.100 ----- -0.521 0.906 0.180 RESID 8 (I): 1.277 0.302 ----- -0.972 1.225 -0.001 RESID 9 (H): 0.532 -0.016 ----- ----- -1.274 0.267 RESID 10 (I): 3.939 -0.056 ----- ----- -0.068 -0.656 RESID 11 (E): 0.477 0.196 ----- -1.013 1.201 -0.164 RESID 12 (E): 2.941 0.428 ----- -1.060 2.278 0.102 RESID 13 (Y): -0.648 0.028 ----- ----- 1.536 0.608 RESID 14 (E): -3.399 0.886 ----- -0.399 1.753 0.078 RESID 15 (S): -1.131 -0.141 ----- -0.399 1.583 0.610 RESID 16 (E): 0.920 0.242 ----- -0.625 -0.213 0.248 RESID 17 (A): -1.366 0.475 ----- -0.872 0.290 0.704 RESID 18 (R): 0.081 0.029 ----- 0.073 2.805 1.493 RESID 19 (D): -3.825 0.194 ----- 0.647 0.361 -0.135 RESID 20 (T): -2.091 0.583 ----- -1.163 2.840 -0.730 RESID 21 (K): ----- -0.226 ----- 1.044 0.760 ----- RESID 22 (L): -2.846 0.038 ----- -0.522 1.075 0.443 RESID 23 (G): -0.999 ----- ----- -0.863 ----- 0.026 RESID 24 (P): ----- 0.312 ----- 1.465 -1.653 ----- RESID 25 (E): -0.072 0.243 ----- -0.175 1.072 -0.607 RESID 26 (E): 0.209 0.226 ----- -1.046 2.771 0.568 RESID 27 (I): 5.634 0.795 ----- -1.746 -1.535 -0.164 RESID 28 (T): 2.574 -0.094 ----- -0.489 -1.973 -0.210 RESID 29 (R): 0.797 -0.511 ----- 0.549 0.635 -0.413 RESID 30 (D): 0.978 -0.119 ----- -0.552 -3.737 0.104 RESID 31 (I): -0.135 -0.406 ----- 0.861 3.476 -0.703 RESID 32 (P): ----- -0.274 ----- 0.485 -0.194 ----- RESID 33 (N): -1.929 -0.096 ----- 1.249 0.622 0.206 RESID 34 (V): -3.315 0.001 ----- 0.560 0.069 -0.241 RESID 35 (G): 1.327 ----- ----- -0.187 ----- 0.426 RESID 36 (E): -4.818 -0.073 ----- 0.766 0.378 -0.402 RESID 37 (D): -1.746 -0.153 ----- 0.348 -0.417 0.149 RESID 38 (A): -0.497 0.131 ----- -1.021 -0.506 -0.177 RESID 39 (L): 4.716 -0.443 ----- 0.702 1.717 0.336 RESID 40 (R): -1.188 -0.030 ----- 1.280 0.190 -0.596 RESID 41 (N): -0.181 0.280 ----- 0.018 0.325 0.739 RESID 42 (L): -2.364 0.269 ----- -2.440 0.169 -0.080 RESID 43 (D): -1.995 -0.358 ----- -0.178 -2.385 0.921 RESID 44 (D): -4.614 -0.216 ----- 0.806 -0.674 -0.522 RESID 45 (R): 1.368 0.105 ----- -1.558 0.746 0.275 RESID 46 (G): -6.603 ----- ----- 0.210 ----- -0.119 RESID 47 (V): 1.548 0.147 ----- 1.992 -1.361 0.632 RESID 48 (I): 4.890 0.218 ----- -1.128 1.829 -0.310 RESID 49 (R): -3.339 0.093 ----- 0.694 -0.016 -0.268 RESID 50 (I): 1.121 -0.440 ----- 3.416 ----- 0.016 RESID 51 (G): 2.830 ----- ----- -0.308 ----- -0.223 RESID 52 (A): -0.834 -0.333 ----- 1.974 -1.399 0.005 RESID 53 (E): -1.800 0.687 ----- ----- 0.310 -0.161 RESID 54 (V): -6.581 0.864 ----- -1.902 2.655 0.838 RESID 55 (K): 0.060 0.115 ----- -1.535 0.952 1.184 RESID 56 (D): -1.708 -0.528 ----- 0.583 -0.412 -0.305 RESID 57 (G): -0.257 ----- ----- 0.529 ----- -0.075 RESID 58 (D): -1.112 -0.326 ----- 1.611 1.053 0.202 RESID 59 (L): -2.272 -0.257 ----- 1.748 1.579 0.754 RESID 60 (L): 2.600 0.526 ----- ----- 4.534 0.991 RESID 61 (V): -0.727 0.428 ----- 0.907 1.358 -0.024 RESID 62 (G): 3.413 ----- ----- 1.048 ----- 1.455 RESID 63 (K): 0.699 0.497 ----- 1.279 -0.218 1.122 RESID 64 (V): -7.437 0.688 ----- -3.114 0.788 0.544 RESID 65 (T): 2.702 -0.331 ----- 1.175 3.501 0.623 RESID 66 (P): ----- 0.150 ----- 0.975 0.369 ----- RESID 67 (K): 2.850 -0.173 ----- 1.143 -1.084 0.498 RESID 68 (G): 2.074 ----- ----- 0.929 ----- 0.452 RESID 69 (V): -0.957 -0.078 ----- -1.257 0.139 -0.278 RESID 70 (T): -2.479 -0.156 ----- -1.107 1.334 -0.092 RESID 71 (E): 0.840 -0.227 ----- 0.366 0.420 0.020 RESID 72 (L): 1.868 0.149 ----- 0.124 0.481 0.155 RESID 73 (T): 1.648 -0.161 ----- 0.597 -0.742 0.485 RESID 74 (A): -0.151 -0.108 ----- 0.599 -0.411 0.105 RESID 75 (E): -0.249 0.076 ----- 0.498 0.122 0.354 RESID 76 (E): 1.832 -0.011 ----- -0.295 1.603 0.203 RESID 77 (R): 1.750 -0.070 ----- 0.024 -0.290 1.102 RESID 78 (L): 2.145 -0.564 ----- -0.008 0.071 -0.024 RESID 79 (L): -1.516 -0.005 ----- 1.083 0.776 -0.087 RESID 80 (H): 0.126 0.157 ----- -1.589 1.240 0.130 RESID 81 (A): 1.220 0.280 ----- 0.275 0.751 0.661 RESID 82 (I): -0.313 -0.091 ----- -0.735 0.847 0.478 RESID 83 (F): 1.728 0.137 ----- -1.220 0.645 -0.616 RESID 84 (G): 3.887 ----- ----- 0.449 ----- 0.164 RESID 85 (E): 1.108 -0.284 ----- 1.695 -2.207 0.154 RESID 86 (K): -1.056 0.027 ----- -0.258 0.711 -0.183 RESID 87 (A): -1.296 -0.309 ----- 1.367 -1.041 -0.008 RESID 88 (R): -1.423 0.128 ----- -0.449 0.288 -0.124 RESID 89 (E): 1.399 -0.033 ----- 0.047 -2.191 0.095 RESID 90 (V): -2.182 0.673 ----- -0.594 1.873 0.033 RESID 91 (R): -3.267 0.177 ----- ----- 1.323 0.568 RESID 92 (D): -4.129 0.125 ----- ----- 1.659 0.061 RESID 93 (T): 13.240 0.151 ----- -0.332 -3.139 1.471 RESID 94 (S): 1.050 0.010 ----- 1.480 -0.217 1.031 RESID 95 (L): 3.024 0.226 ----- ----- 0.284 0.445 RESID 96 (R): 5.771 0.447 ----- -1.247 3.408 0.272 RESID 97 (V): -2.989 -0.984 ----- 1.934 -2.456 0.257 RESID 98 (P): ----- 0.006 ----- 0.261 0.673 ----- RESID 99 (H): 2.673 -0.206 ----- 1.627 0.917 0.058 RESID 100 (G): 0.803 ----- ----- 0.263 ----- 0.516 RESID 101 (G): -0.725 ----- ----- -0.020 ----- 0.503 RESID 102 (G): -2.792 ----- ----- 0.215 ----- -0.059 RESID 103 (G): -0.014 ----- ----- 2.547 ----- 0.525 RESID 104 (I): 3.509 0.650 ----- -2.180 -2.033 0.476 RESID 105 (I): -1.414 -0.053 ----- -0.911 -0.726 0.597 RESID 106 (H): 6.224 -0.211 ----- 0.589 1.824 1.178 RESID 107 (D): -6.475 -0.090 ----- ----- -1.896 0.153 RESID 108 (V): -0.145 0.378 ----- 0.720 1.544 -0.036 RESID 109 (K): -1.261 0.034 ----- ----- 2.575 0.533 RESID 110 (V): -1.248 0.349 ----- ----- 0.098 0.061 RESID 111 (F): -0.313 0.194 ----- 0.327 0.514 0.532 RESID 112 (N): 2.249 0.331 ----- 0.996 0.393 1.897 RESID 113 (R): 4.722 0.023 ----- 0.779 0.758 0.238 RESID 114 (E): -0.027 0.046 ----- -0.049 0.285 0.606 RESID 115 (D): -0.596 0.295 ----- -0.191 0.373 -0.275 RESID 116 (G): -0.760 ----- ----- 0.302 ----- 0.248 RESID 117 (D): -1.623 -0.006 ----- 2.321 -0.623 -0.564 RESID 118 (E): -1.079 -0.168 ----- 0.076 -1.193 0.059 RESID 119 (L): 2.242 0.059 ----- ----- 0.098 -0.165 RESID 120 (P): ----- ----- ----- ----- 0.897 ----- RESID 121 (P): ----- -0.068 ----- 0.139 0.399 ----- RESID 122 (G): 1.281 ----- ----- 0.736 ----- 0.196 RESID 123 (V): -0.287 -0.563 ----- 0.788 -0.666 0.387 RESID 124 (N): 3.070 0.034 ----- 1.100 -1.101 0.298 RESID 125 (Q): 2.997 0.597 ----- 0.966 0.448 0.228 RESID 126 (L): 3.354 0.459 ----- 0.280 1.521 0.670 RESID 127 (V): 1.194 0.563 ----- -0.224 -0.528 0.698 RESID 128 (R): 1.336 0.151 ----- 0.288 0.121 0.727 RESID 129 (V): 0.850 0.162 ----- -0.899 1.413 0.837 RESID 130 (Y): -0.126 0.357 ----- -0.383 -2.152 -0.118 RESID 131 (I): 3.095 0.112 ----- ----- -2.612 1.222 RESID 132 (V): 4.112 -0.571 ----- 1.676 -0.970 1.445 RESID 133 (Q): 1.902 0.146 ----- -0.735 2.061 0.809 RESID 134 (K): -0.118 0.041 ----- 0.350 -1.053 0.161 RESID 135 (R): 1.682 -0.048 ----- 0.634 -0.195 -0.044 RESID 136 (K): 3.111 0.279 ----- -0.202 0.479 0.426 RESID 137 (I): 4.941 0.130 ----- -0.531 0.247 0.341 RESID 138 (S): 0.658 0.185 ----- -0.297 0.397 0.184 RESID 139 (E): -3.583 0.175 ----- -1.024 0.360 -0.301 RESID 140 (G): 2.949 ----- ----- 0.710 ----- 0.050 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 130 Average Difference: -0.242 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 150 Average Difference: -0.054 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 123 Average Difference: -0.170 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 121 Average Difference: -0.306 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 130 Average Difference: -0.247 +/- 0.499 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 123.471 -4.346 RESID 4 (V): HA 4.070 4.070 4.035 0.035 RESID 4 (V): CA 62.500 62.500 61.258 1.242 RESID 4 (V): CB 32.969 32.969 33.446 -0.477 RESID 4 (V): H 7.998 7.998 8.139 -0.141 RESID 5 (Y): N 122.640 122.640 122.646 -0.006 RESID 5 (Y): HA 4.674 4.674 4.775 -0.101 RESID 5 (Y): CA 58.281 58.281 57.200 1.081 RESID 5 (Y): CB 38.594 38.594 39.166 -0.572 RESID 5 (Y): H 8.305 8.305 8.142 0.163 RESID 6 (T): N 114.861 114.861 113.593 1.268 RESID 6 (T): HA 4.548 4.548 4.586 -0.038 RESID 6 (T): CA 61.796 61.796 60.916 0.880 RESID 6 (T): CB 70.234 70.234 70.645 -0.411 RESID 6 (T): H 8.003 8.003 8.189 -0.186 RESID 7 (S): N 118.140 118.140 115.139 3.001 RESID 7 (S): HA 4.600 4.600 4.726 -0.126 RESID 7 (S): CA 57.578 57.578 57.403 0.175 RESID 7 (S): CB 64.609 64.609 64.096 0.513 RESID 7 (S): H 8.487 8.487 8.088 0.399 RESID 8 (I): N 121.375 121.375 121.184 0.191 RESID 8 (I): HA 4.627 4.627 4.091 0.536 RESID 8 (I): CA 60.390 60.390 60.670 -0.280 RESID 8 (I): CB 40.000 40.000 37.708 2.292 RESID 8 (I): H 8.139 8.139 8.226 -0.087 RESID 9 (H): N 125.734 125.734 122.722 3.012 RESID 9 (H): HA 4.768 4.768 4.852 -0.084 RESID 9 (H): CB 32.617 32.617 33.569 -0.952 RESID 9 (H): H 8.743 8.743 8.695 0.048 RESID 10 (I): N 125.875 125.875 121.758 4.117 RESID 10 (I): HA 4.806 4.806 4.617 0.189 RESID 10 (I): CB 39.297 39.297 39.020 0.277 RESID 10 (I): H 8.035 8.035 8.575 -0.540 RESID 11 (E): N 129.438 129.438 127.543 1.895 RESID 11 (E): HA 4.472 4.472 4.462 0.010 RESID 11 (E): CA 54.062 54.062 54.855 -0.793 RESID 11 (E): CB 32.617 32.617 31.888 0.729 RESID 11 (E): H 8.934 8.934 8.936 -0.002 RESID 12 (E): N 123.983 123.983 120.258 3.725 RESID 12 (E): HA 4.752 4.752 4.813 -0.061 RESID 12 (E): CA 54.062 54.062 55.291 -1.229 RESID 12 (E): CB 32.617 32.617 31.896 0.721 RESID 12 (E): H 8.192 8.192 8.432 -0.240 RESID 13 (Y): N 122.826 122.826 123.279 -0.453 RESID 13 (Y): HA 4.741 4.741 4.724 0.017 RESID 13 (Y): CB 42.812 42.812 41.288 1.524 RESID 13 (Y): H 8.926 8.926 8.208 0.718 RESID 14 (E): N 119.329 119.329 121.936 -2.607 RESID 14 (E): HA 5.647 5.647 4.628 1.019 RESID 14 (E): CA 54.765 54.765 55.372 -0.607 RESID 14 (E): CB 34.375 34.375 32.583 1.792 RESID 14 (E): H 8.716 8.716 8.496 0.220 RESID 15 (S): N 116.172 116.172 116.632 -0.460 RESID 15 (S): HA 4.616 4.616 4.782 -0.166 RESID 15 (S): CA 57.578 57.578 58.152 -0.574 RESID 15 (S): CB 66.015 66.015 65.179 0.836 RESID 15 (S): H 8.922 8.922 8.205 0.717 RESID 16 (E): N 125.172 125.172 124.996 0.176 RESID 16 (E): HA 5.082 5.082 4.964 0.118 RESID 16 (E): CA 54.062 54.062 53.965 0.097 RESID 16 (E): CB 32.969 32.969 33.926 -0.957 RESID 16 (E): H 8.587 8.587 8.370 0.217 RESID 17 (A): N 124.890 124.890 125.927 -1.037 RESID 17 (A): HA 4.969 4.969 4.480 0.489 RESID 17 (A): CA 50.547 50.547 51.345 -0.798 RESID 17 (A): CB 19.610 19.610 19.324 0.286 RESID 17 (A): H 9.000 9.000 8.221 0.779 RESID 18 (R): N 125.376 125.376 125.253 0.123 RESID 18 (R): HA 5.175 5.175 4.956 0.219 RESID 18 (R): CA 54.765 54.765 55.146 -0.381 RESID 18 (R): CB 34.375 34.375 31.264 3.111 RESID 18 (R): H 9.624 9.624 8.080 1.544 RESID 19 (D): N 119.828 119.828 124.749 -4.921 RESID 19 (D): HA 4.685 4.685 4.491 0.194 RESID 19 (D): CA 55.117 55.117 54.388 0.729 RESID 19 (D): CB 41.406 41.406 41.215 0.191 RESID 19 (D): H 8.420 8.420 8.179 0.241 RESID 20 (T): N 112.948 112.948 114.523 -1.575 RESID 20 (T): HA 4.979 4.979 4.287 0.692 RESID 20 (T): CA 60.390 60.390 62.127 -1.737 RESID 20 (T): CB 73.046 73.046 70.230 2.816 RESID 20 (T): H 7.602 7.602 8.245 -0.643 RESID 21 (K): HA 4.146 4.146 4.369 -0.223 RESID 21 (K): CA 58.984 58.984 57.957 1.027 RESID 21 (K): CB 32.266 32.266 31.533 0.733 RESID 22 (L): N 117.346 117.346 121.689 -4.343 RESID 22 (L): HA 4.532 4.532 4.510 0.022 RESID 22 (L): CA 54.062 54.062 54.387 -0.325 RESID 22 (L): CB 42.812 42.812 42.142 0.670 RESID 22 (L): H 7.848 7.848 7.426 0.422 RESID 23 (G): N 108.437 108.437 109.908 -1.471 RESID 23 (G): CA 43.516 43.516 44.540 -1.024 RESID 23 (G): H 7.407 7.407 7.561 -0.154 RESID 24 (P): HA 4.894 4.894 4.654 0.240 RESID 24 (P): CA 63.906 63.906 62.530 1.376 RESID 24 (P): CB 31.563 31.563 33.121 -1.558 RESID 25 (E): N 118.281 118.281 118.842 -0.561 RESID 25 (E): HA 4.621 4.621 4.447 0.174 RESID 25 (E): CA 56.523 56.523 57.145 -0.622 RESID 25 (E): CB 32.266 32.266 30.863 1.403 RESID 25 (E): H 8.341 8.341 8.523 -0.182 RESID 26 (E): N 119.406 119.406 119.260 0.146 RESID 26 (E): HA 4.710 4.710 4.551 0.159 RESID 26 (E): CA 54.765 54.765 55.640 -0.875 RESID 26 (E): CB 33.672 33.672 31.201 2.471 RESID 26 (E): H 8.336 8.336 7.820 0.516 RESID 27 (I): N 127.472 127.472 121.783 5.689 RESID 27 (I): HA 5.009 5.009 4.214 0.795 RESID 27 (I): CA 60.390 60.390 62.092 -1.702 RESID 27 (I): CB 37.187 37.187 38.838 -1.651 RESID 27 (I): H 8.405 8.405 8.626 -0.221 RESID 28 (T): N 124.387 124.387 120.324 4.063 RESID 28 (T): HA 4.492 4.492 4.634 -0.142 RESID 28 (T): CA 59.687 59.687 60.405 -0.718 RESID 28 (T): CB 68.125 68.125 70.754 -2.630 RESID 28 (T): H 8.191 8.191 8.297 -0.106 RESID 29 (R): N 120.568 120.568 120.639 -0.071 RESID 29 (R): HA 4.202 4.202 4.750 -0.548 RESID 29 (R): CA 55.468 55.468 54.954 0.514 RESID 29 (R): CB 32.266 32.266 31.922 0.344 RESID 29 (R): H 7.995 7.995 8.401 -0.406 RESID 30 (D): N 123.906 123.906 123.076 0.830 RESID 30 (D): HA 4.619 4.619 4.723 -0.104 RESID 30 (D): CA 53.359 53.359 53.893 -0.534 RESID 30 (D): CB 38.594 38.594 42.360 -3.766 RESID 30 (D): H 8.784 8.784 8.696 0.088 RESID 31 (I): N 123.422 123.422 123.559 -0.137 RESID 31 (I): HA 4.063 4.063 4.458 -0.395 RESID 31 (I): CA 57.578 57.578 56.702 0.876 RESID 31 (I): CB 40.703 40.703 37.220 3.483 RESID 31 (I): H 7.404 7.404 8.101 -0.697 RESID 32 (P): HA 4.273 4.273 4.514 -0.241 RESID 32 (P): CA 63.554 63.554 63.043 0.511 RESID 32 (P): CB 32.266 32.266 32.418 -0.152 RESID 33 (N): N 114.027 114.027 115.873 -1.846 RESID 33 (N): HA 4.269 4.269 4.373 -0.104 RESID 33 (N): CA 55.117 55.117 53.775 1.343 RESID 33 (N): CB 37.891 37.891 37.141 0.750 RESID 33 (N): H 8.880 8.880 8.624 0.256 RESID 34 (V): N 117.111 117.111 120.482 -3.371 RESID 34 (V): HA 4.249 4.249 4.263 -0.014 RESID 34 (V): CA 62.148 62.148 61.370 0.778 RESID 34 (V): CB 33.672 33.672 33.410 0.262 RESID 34 (V): H 7.328 7.328 7.651 -0.323 RESID 35 (G): N 113.600 113.600 111.990 1.610 RESID 35 (G): CA 44.219 44.219 44.346 -0.126 RESID 35 (G): H 8.653 8.653 8.371 0.282 RESID 36 (E): N 118.562 118.562 122.506 -3.944 RESID 36 (E): HA 3.888 3.888 3.975 -0.087 RESID 36 (E): CA 59.687 59.687 59.432 0.255 RESID 36 (E): CB 29.453 29.453 29.693 -0.240 RESID 36 (E): H 8.457 8.457 8.883 -0.426 RESID 37 (D): N 118.140 118.140 118.830 -0.690 RESID 37 (D): HA 4.335 4.335 4.507 -0.172 RESID 37 (D): CA 56.875 56.875 56.310 0.565 RESID 37 (D): CB 40.000 40.000 40.026 -0.026 RESID 37 (D): H 8.728 8.728 8.587 0.141 RESID 38 (A): N 120.752 120.752 120.789 -0.037 RESID 38 (A): HA 4.288 4.288 4.186 0.102 RESID 38 (A): CA 53.359 53.359 54.223 -0.864 RESID 38 (A): CB 18.555 18.555 18.983 -0.428 RESID 38 (A): H 7.642 7.642 7.643 -0.001 RESID 39 (L): N 117.015 117.015 112.141 4.874 RESID 39 (L): HA 4.295 4.295 4.711 -0.416 RESID 39 (L): CA 54.765 54.765 54.074 0.691 RESID 39 (L): CB 43.164 43.164 41.494 1.670 RESID 39 (L): H 7.446 7.446 7.128 0.318 RESID 40 (R): N 118.017 118.017 119.110 -1.093 RESID 40 (R): HA 4.064 4.064 4.101 -0.037 RESID 40 (R): CA 59.687 59.687 58.313 1.374 RESID 40 (R): CB 30.508 30.508 30.216 0.292 RESID 40 (R): H 7.079 7.079 7.614 -0.535 RESID 41 (N): N 115.439 115.439 115.606 -0.167 RESID 41 (N): HA 4.996 4.996 4.757 0.239 RESID 41 (N): CA 53.359 53.359 52.741 0.618 RESID 41 (N): CB 39.297 39.297 39.427 -0.130 RESID 41 (N): H 9.057 9.057 8.368 0.689 RESID 42 (L): N 118.703 118.703 121.766 -3.063 RESID 42 (L): HA 4.403 4.403 4.152 0.251 RESID 42 (L): CA 54.062 54.062 56.322 -2.260 RESID 42 (L): CB 42.812 42.812 42.494 0.318 RESID 42 (L): H 7.719 7.719 7.881 -0.162 RESID 43 (D): N 122.791 122.791 125.173 -2.382 RESID 43 (D): HA 4.481 4.481 4.824 -0.343 RESID 43 (D): CA 52.656 52.656 53.309 -0.653 RESID 43 (D): CB 39.648 39.648 42.457 -2.809 RESID 43 (D): H 8.933 8.933 7.898 1.035 RESID 44 (D): N 114.917 114.917 119.732 -4.815 RESID 44 (D): HA 4.278 4.278 4.411 -0.133 RESID 44 (D): CA 56.875 56.875 56.946 -0.071 RESID 44 (D): CB 40.000 40.000 40.696 -0.696 RESID 44 (D): H 8.281 8.281 8.750 -0.469 RESID 45 (R): N 118.140 118.140 117.027 1.113 RESID 45 (R): HA 4.366 4.366 4.223 0.143 RESID 45 (R): CA 55.117 55.117 56.569 -1.452 RESID 45 (R): CB 30.859 30.859 30.016 0.843 RESID 45 (R): H 8.500 8.500 8.385 0.115 RESID 46 (G): N 101.828 101.828 106.845 -5.017 RESID 46 (G): CA 45.273 45.273 45.257 0.016 RESID 46 (G): H 7.680 7.680 7.807 -0.127 RESID 47 (V): N 119.955 119.955 118.821 1.134 RESID 47 (V): HA 4.406 4.406 4.188 0.218 RESID 47 (V): CA 61.796 61.796 60.098 1.698 RESID 47 (V): CB 33.672 33.672 33.616 0.056 RESID 47 (V): H 8.007 8.007 7.285 0.722 RESID 48 (I): N 128.406 128.406 124.724 3.682 RESID 48 (I): HA 4.202 4.202 3.958 0.244 RESID 48 (I): CA 59.687 59.687 60.852 -1.165 RESID 48 (I): CB 38.945 38.945 36.746 2.199 RESID 48 (I): H 8.145 8.145 8.147 -0.002 RESID 49 (R): N 123.765 123.765 127.211 -3.446 RESID 49 (R): HA 4.328 4.328 4.206 0.122 RESID 49 (R): CA 56.875 56.875 56.242 0.633 RESID 49 (R): CB 31.563 31.563 31.515 0.048 RESID 49 (R): H 7.447 7.447 8.167 -0.720 RESID 50 (I): N 121.094 121.094 120.894 0.200 RESID 50 (I): HA 3.414 3.414 3.672 -0.258 RESID 50 (I): CA 64.609 64.609 62.984 1.625 RESID 50 (I): H 8.284 8.284 8.251 0.033 RESID 51 (G): N 115.791 115.791 113.102 2.689 RESID 51 (G): CA 44.922 44.922 45.039 -0.117 RESID 51 (G): H 8.679 8.679 8.814 -0.135 RESID 52 (A): N 122.065 122.065 123.106 -1.041 RESID 52 (A): HA 4.246 4.246 4.603 -0.357 RESID 52 (A): CA 52.656 52.656 50.716 1.940 RESID 52 (A): CB 18.906 18.906 20.437 -1.531 RESID 52 (A): H 7.496 7.496 7.460 0.036 RESID 53 (E): N 121.468 121.468 123.010 -1.542 RESID 53 (E): HA 4.892 4.892 4.197 0.695 RESID 53 (E): CB 30.508 30.508 30.235 0.273 RESID 53 (E): H 8.427 8.427 8.572 -0.145 RESID 54 (V): N 117.437 117.437 123.705 -6.268 RESID 54 (V): HA 4.979 4.979 4.107 0.872 RESID 54 (V): CA 58.632 58.632 61.754 -3.122 RESID 54 (V): CB 35.781 35.781 32.815 2.966 RESID 54 (V): H 9.002 9.002 8.064 0.938 RESID 55 (K): N 123.906 123.906 123.208 0.698 RESID 55 (K): HA 4.698 4.698 4.574 0.124 RESID 55 (K): CA 53.359 53.359 54.422 -1.063 RESID 55 (K): CB 35.781 35.781 34.531 1.250 RESID 55 (K): H 9.244 9.244 7.684 1.560 RESID 56 (D): N 118.562 118.562 119.717 -1.155 RESID 56 (D): HA 3.764 3.764 4.368 -0.604 RESID 56 (D): CA 56.172 56.172 56.487 -0.315 RESID 56 (D): CB 40.000 40.000 40.780 -0.780 RESID 56 (D): H 8.176 8.176 8.501 -0.325 RESID 57 (G): N 112.515 112.515 112.590 -0.075 RESID 57 (G): CA 45.625 45.625 45.277 0.348 RESID 57 (G): H 8.841 8.841 8.792 0.049 RESID 58 (D): N 121.375 121.375 121.724 -0.349 RESID 58 (D): HA 4.532 4.532 4.964 -0.432 RESID 58 (D): CA 54.765 54.765 52.267 2.498 RESID 58 (D): CB 41.055 41.055 40.790 0.265 RESID 58 (D): H 8.209 8.209 7.782 0.427 RESID 59 (L): N 119.828 119.828 122.732 -2.904 RESID 59 (L): HA 3.976 3.976 4.312 -0.336 RESID 59 (L): CA 56.875 56.875 53.903 2.972 RESID 59 (L): CB 44.219 44.219 41.925 2.294 RESID 59 (L): H 8.570 8.570 8.650 -0.080 RESID 60 (L): N 116.594 116.594 114.145 2.449 RESID 60 (L): HA 4.518 4.518 3.983 0.535 RESID 60 (L): CB 44.922 44.922 40.401 4.521 RESID 60 (L): H 8.816 8.816 7.445 1.371 RESID 61 (V): N 115.656 115.656 117.529 -1.873 RESID 61 (V): HA 4.618 4.618 4.229 0.389 RESID 61 (V): CA 61.093 61.093 60.625 0.468 RESID 61 (V): CB 36.484 36.484 35.472 1.012 RESID 61 (V): H 7.322 7.322 7.360 -0.038 RESID 62 (G): N 117.191 117.191 114.581 2.610 RESID 62 (G): CA 45.625 45.625 44.382 1.243 RESID 62 (G): H 9.563 9.563 8.511 1.052 RESID 63 (K): N 127.584 127.584 127.470 0.114 RESID 63 (K): HA 5.328 5.328 4.752 0.576 RESID 63 (K): CA 56.172 56.172 55.757 0.415 RESID 63 (K): CB 35.078 35.078 35.047 0.030 RESID 63 (K): H 8.712 8.712 8.638 0.074 RESID 64 (V): N 114.383 114.383 120.002 -5.619 RESID 64 (V): HA 5.523 5.523 5.211 0.312 RESID 64 (V): CA 57.578 57.578 59.544 -1.966 RESID 64 (V): CB 35.781 35.781 35.866 -0.085 RESID 64 (V): H 8.481 8.481 7.990 0.491 RESID 65 (T): N 118.431 118.431 111.988 6.443 RESID 65 (T): HA 4.602 4.602 4.976 -0.374 RESID 65 (T): CA 59.687 59.687 58.926 0.761 RESID 65 (T): CB 72.343 72.343 70.430 1.913 RESID 65 (T): H 8.637 8.637 8.058 0.579 RESID 66 (P): HA 4.557 4.557 4.740 -0.183 RESID 66 (P): CA 63.906 63.906 62.465 1.441 RESID 66 (P): CB 32.969 32.969 32.474 0.495 RESID 67 (K): N 122.359 122.359 122.082 0.277 RESID 67 (K): HA 4.391 4.391 4.614 -0.223 RESID 67 (K): CA 56.172 56.172 54.810 1.361 RESID 67 (K): CB 35.078 35.078 36.098 -1.020 RESID 67 (K): H 8.371 8.371 8.516 -0.145 RESID 68 (G): N 109.563 109.563 106.523 3.040 RESID 68 (G): CA 44.922 44.922 44.718 0.204 RESID 68 (G): H 8.583 8.583 8.369 0.214 RESID 69 (V): N 118.378 118.378 114.569 3.809 RESID 69 (V): HA 4.032 4.032 4.251 -0.219 RESID 69 (V): CA 63.203 63.203 63.571 -0.368 RESID 69 (V): CB 32.266 32.266 31.565 0.701 RESID 69 (V): H 8.235 8.235 8.198 0.037 RESID 70 (T): N 114.484 114.484 116.839 -2.355 RESID 70 (T): HA 4.281 4.281 4.160 0.121 RESID 70 (T): CA 62.500 62.500 65.364 -2.864 RESID 70 (T): CB 69.531 69.531 68.854 0.677 RESID 70 (T): H 8.085 8.085 7.984 0.101 RESID 71 (E): N 121.656 121.656 121.443 0.213 RESID 71 (E): HA 4.325 4.325 4.530 -0.205 RESID 71 (E): CA 56.172 56.172 55.419 0.753 RESID 71 (E): CB 30.859 30.859 29.472 1.387 RESID 71 (E): H 8.175 8.175 8.350 -0.175 RESID 72 (L): N 122.219 122.219 121.447 0.772 RESID 72 (L): HA 4.534 4.534 4.256 0.278 RESID 72 (L): CA 54.765 54.765 55.307 -0.542 RESID 72 (L): CB 42.812 42.812 43.023 -0.211 RESID 72 (L): H 7.770 7.770 7.949 -0.179 RESID 73 (T): N 114.407 114.407 110.475 3.932 RESID 73 (T): HA 4.405 4.405 4.500 -0.095 RESID 73 (T): CA 61.093 61.093 60.368 0.725 RESID 73 (T): CB 70.937 70.937 71.073 -0.137 RESID 73 (T): H 8.869 8.869 7.993 0.876 RESID 74 (A): N 123.782 123.782 126.097 -2.315 RESID 74 (A): HA 4.026 4.026 4.040 -0.014 RESID 74 (A): CA 55.468 55.468 54.861 0.606 RESID 74 (A): CB 18.203 18.203 18.396 -0.194 RESID 74 (A): H 8.831 8.831 8.857 -0.026 RESID 75 (E): N 117.578 117.578 117.799 -0.221 RESID 75 (E): HA 4.043 4.043 4.036 0.007 RESID 75 (E): CA 59.687 59.687 59.337 0.349 RESID 75 (E): CB 29.453 29.453 29.230 0.223 RESID 75 (E): H 8.637 8.637 8.718 -0.081 RESID 76 (E): N 120.042 120.042 118.391 1.651 RESID 76 (E): HA 4.010 4.010 4.118 -0.108 RESID 76 (E): CA 58.281 58.281 59.058 -0.777 RESID 76 (E): CB 30.859 30.859 29.249 1.610 RESID 76 (E): H 7.847 7.847 7.587 0.260 RESID 77 (R): N 119.687 119.687 117.817 1.870 RESID 77 (R): HA 3.975 3.975 4.112 -0.137 RESID 77 (R): CA 58.984 58.984 58.632 0.353 RESID 77 (R): CB 30.156 30.156 29.187 0.969 RESID 77 (R): H 8.452 8.452 7.599 0.853 RESID 78 (L): N 120.250 120.250 115.373 4.877 RESID 78 (L): HA 4.210 4.210 4.567 -0.357 RESID 78 (L): CA 56.875 56.875 56.444 0.431 RESID 78 (L): CB 42.109 42.109 41.634 0.475 RESID 78 (L): H 7.685 7.685 7.445 0.240 RESID 79 (L): N 119.265 119.265 122.077 -2.812 RESID 79 (L): HA 4.208 4.208 3.930 0.278 RESID 79 (L): CA 56.875 56.875 57.842 -0.967 RESID 79 (L): CB 42.109 42.109 41.555 0.554 RESID 79 (L): H 7.679 7.679 7.830 -0.151 RESID 80 (H): N 118.348 118.348 119.000 -0.652 RESID 80 (H): HA 4.422 4.422 4.357 0.065 RESID 80 (H): CA 57.578 57.578 57.872 -0.294 RESID 80 (H): CB 30.156 30.156 29.530 0.626 RESID 80 (H): H 8.127 8.127 7.971 0.156 RESID 81 (A): N 122.359 122.359 120.469 1.890 RESID 81 (A): HA 4.204 4.204 4.051 0.153 RESID 81 (A): CA 54.062 54.062 54.079 -0.017 RESID 81 (A): CB 18.906 18.906 18.239 0.667 RESID 81 (A): H 7.908 7.908 7.897 0.011 RESID 82 (I): N 117.705 117.705 118.286 -0.581 RESID 82 (I): HA 3.972 3.972 3.849 0.123 RESID 82 (I): CA 62.500 62.500 63.855 -1.355 RESID 82 (I): CB 38.594 38.594 38.114 0.480 RESID 82 (I): H 7.780 7.780 7.154 0.626 RESID 83 (F): N 120.528 120.528 118.815 1.713 RESID 83 (F): HA 4.633 4.633 4.374 0.259 RESID 83 (F): CA 58.281 58.281 59.272 -0.991 RESID 83 (F): CB 40.000 40.000 39.894 0.106 RESID 83 (F): H 8.227 8.227 7.958 0.269 RESID 84 (G): N 110.328 110.328 107.478 2.850 RESID 84 (G): CA 45.625 45.625 45.935 -0.310 RESID 84 (G): H 8.157 8.157 8.005 0.152 RESID 85 (E): N 120.975 120.975 118.072 2.903 RESID 85 (E): HA 4.234 4.234 4.589 -0.355 RESID 85 (E): CA 57.226 57.226 54.834 2.392 RESID 85 (E): CB 30.156 30.156 33.148 -2.993 RESID 85 (E): H 8.374 8.374 8.385 -0.011 RESID 86 (K): N 121.202 121.202 122.106 -0.904 RESID 86 (K): HA 4.291 4.291 4.318 -0.027 RESID 86 (K): CA 56.172 56.172 56.442 -0.270 RESID 86 (K): CB 32.969 32.969 32.342 0.627 RESID 86 (K): H 8.230 8.230 8.657 -0.427 RESID 87 (A): N 124.596 124.596 125.914 -1.318 RESID 87 (A): HA 4.236 4.236 4.603 -0.367 RESID 87 (A): CA 52.656 52.656 51.273 1.383 RESID 87 (A): CB 19.610 19.610 20.686 -1.077 RESID 87 (A): H 8.179 8.179 8.155 0.024 RESID 88 (R): N 120.688 120.688 119.860 0.828 RESID 88 (R): HA 4.344 4.344 4.473 -0.129 RESID 88 (R): CA 56.172 56.172 55.036 1.136 RESID 88 (R): CB 30.859 30.859 30.656 0.203 RESID 88 (R): H 8.274 8.274 8.409 -0.135 RESID 89 (E): N 124.469 124.469 121.856 2.613 RESID 89 (E): HA 4.575 4.575 4.621 -0.046 RESID 89 (E): CA 55.468 55.468 55.036 0.431 RESID 89 (E): CB 30.156 30.156 32.076 -1.920 RESID 89 (E): H 8.632 8.632 8.640 -0.008 RESID 90 (V): N 114.440 114.440 119.317 -4.877 RESID 90 (V): HA 5.047 5.047 4.942 0.105 RESID 90 (V): CA 58.984 58.984 60.807 -1.823 RESID 90 (V): CB 36.484 36.484 35.554 0.930 RESID 90 (V): H 8.246 8.246 8.289 -0.043 RESID 91 (R): N 118.602 118.602 123.541 -4.939 RESID 91 (R): HA 4.771 4.771 4.676 0.095 RESID 91 (R): CB 33.672 33.672 33.386 0.286 RESID 91 (R): H 9.062 9.062 8.935 0.127 RESID 92 (D): N 121.656 121.656 125.465 -3.809 RESID 92 (D): HA 4.754 4.754 4.575 0.179 RESID 92 (D): CB 41.406 41.406 39.943 1.463 RESID 92 (D): H 8.770 8.770 8.840 -0.070 RESID 93 (T): N 124.654 124.654 114.132 10.522 RESID 93 (T): HA 4.586 4.586 4.505 0.081 RESID 93 (T): CA 60.390 60.390 61.315 -0.925 RESID 93 (T): CB 66.718 66.718 69.806 -3.088 RESID 93 (T): H 9.253 9.253 8.209 1.044 RESID 94 (S): N 117.437 117.437 116.678 0.759 RESID 94 (S): HA 4.455 4.455 4.593 -0.138 RESID 94 (S): CA 60.390 60.390 58.110 2.280 RESID 94 (S): CB 63.906 63.906 64.510 -0.604 RESID 94 (S): H 8.564 8.564 7.437 1.127 RESID 95 (L): N 125.594 125.594 120.174 5.420 RESID 95 (L): HA 4.684 4.684 4.497 0.187 RESID 95 (L): CB 43.516 43.516 42.981 0.535 RESID 95 (L): H 8.964 8.964 8.199 0.765 RESID 96 (R): N 128.669 128.669 121.553 7.116 RESID 96 (R): HA 5.061 5.061 4.469 0.592 RESID 96 (R): CA 54.062 54.062 55.338 -1.276 RESID 96 (R): CB 34.375 34.375 30.714 3.661 RESID 96 (R): H 8.709 8.709 8.499 0.210 RESID 97 (V): N 121.375 121.375 126.341 -4.966 RESID 97 (V): HA 3.386 3.386 4.582 -1.196 RESID 97 (V): CA 61.093 61.093 58.769 2.324 RESID 97 (V): CB 32.266 32.266 33.864 -1.598 RESID 97 (V): H 8.745 8.745 8.436 0.309 RESID 98 (P): HA 4.543 4.543 4.523 0.020 RESID 98 (P): CA 62.500 62.500 62.363 0.137 RESID 98 (P): CB 32.969 32.969 32.492 0.477 RESID 99 (H): N 118.140 118.140 117.048 1.092 RESID 99 (H): HA 4.272 4.272 4.498 -0.226 RESID 99 (H): CA 58.281 58.281 57.039 1.242 RESID 99 (H): CB 30.156 30.156 29.677 0.479 RESID 99 (H): H 8.368 8.368 8.207 0.161 RESID 100 (G): N 116.101 116.101 114.820 1.281 RESID 100 (G): CA 45.625 45.625 45.359 0.266 RESID 100 (G): H 9.411 9.411 8.899 0.512 RESID 101 (G): N 108.798 108.798 109.594 -0.796 RESID 101 (G): CA 45.625 45.625 45.596 0.029 RESID 101 (G): H 8.399 8.399 7.888 0.511 RESID 102 (G): N 105.967 105.967 109.408 -3.441 RESID 102 (G): CA 45.625 45.625 45.271 0.354 RESID 102 (G): H 8.310 8.310 8.365 -0.055 RESID 103 (G): N 107.574 107.574 106.914 0.660 RESID 103 (G): CA 46.328 46.328 43.678 2.650 RESID 103 (G): H 8.075 8.075 7.503 0.572 RESID 104 (I): N 122.219 122.219 118.570 3.649 RESID 104 (I): HA 5.075 5.075 4.400 0.675 RESID 104 (I): CA 58.281 58.281 60.268 -1.987 RESID 104 (I): CB 40.703 40.703 42.531 -1.828 RESID 104 (I): H 8.269 8.269 7.604 0.665 RESID 105 (I): N 124.237 124.237 124.807 -0.570 RESID 105 (I): HA 4.312 4.312 4.227 0.085 RESID 105 (I): CA 60.390 60.390 61.284 -0.894 RESID 105 (I): CB 34.375 34.375 35.255 -0.880 RESID 105 (I): H 8.965 8.965 8.401 0.564 RESID 106 (H): N 135.053 135.053 128.113 6.940 RESID 106 (H): HA 4.506 4.506 4.640 -0.134 RESID 106 (H): CA 57.578 57.578 55.598 1.980 RESID 106 (H): CB 33.672 33.672 31.819 1.853 RESID 106 (H): H 9.604 9.604 8.462 1.142 RESID 107 (D): N 112.528 112.528 118.606 -6.078 RESID 107 (D): HA 4.707 4.707 4.757 -0.050 RESID 107 (D): CB 42.812 42.812 45.499 -2.687 RESID 107 (D): H 7.930 7.930 7.735 0.195 RESID 108 (V): N 121.656 121.656 118.945 2.711 RESID 108 (V): HA 5.028 5.028 4.343 0.685 RESID 108 (V): CA 61.796 61.796 61.136 0.660 RESID 108 (V): CB 36.484 36.484 35.274 1.210 RESID 108 (V): H 8.325 8.325 8.333 -0.008 RESID 109 (K): N 126.798 126.798 127.412 -0.614 RESID 109 (K): HA 4.676 4.676 4.693 -0.017 RESID 109 (K): CB 37.187 37.187 35.249 1.938 RESID 109 (K): H 9.417 9.417 8.464 0.953 RESID 110 (V): N 121.892 121.892 123.059 -1.167 RESID 110 (V): HA 4.676 4.676 4.298 0.378 RESID 110 (V): CB 33.672 33.672 33.677 -0.005 RESID 110 (V): H 8.206 8.206 8.299 -0.093 RESID 111 (F): N 126.578 126.578 127.046 -0.468 RESID 111 (F): HA 4.995 4.995 4.794 0.201 RESID 111 (F): CA 56.172 56.172 56.074 0.098 RESID 111 (F): CB 42.109 42.109 40.914 1.195 RESID 111 (F): H 9.459 9.459 8.979 0.480 RESID 112 (N): N 121.797 121.797 119.167 2.630 RESID 112 (N): HA 5.425 5.425 5.063 0.362 RESID 112 (N): CA 52.656 52.656 51.857 0.799 RESID 112 (N): CB 42.109 42.109 41.589 0.520 RESID 112 (N): H 10.663 10.663 8.674 1.989 RESID 113 (R): N 130.516 130.516 126.121 4.395 RESID 113 (R): HA 4.435 4.435 4.380 0.055 RESID 113 (R): CA 59.687 59.687 58.780 0.907 RESID 113 (R): CB 30.859 30.859 29.861 0.998 RESID 113 (R): H 9.138 9.138 9.043 0.095 RESID 114 (E): N 119.008 119.008 120.053 -1.045 RESID 114 (E): HA 4.142 4.142 4.127 0.015 RESID 114 (E): CA 58.281 58.281 58.509 -0.228 RESID 114 (E): CB 29.453 29.453 29.259 0.194 RESID 114 (E): H 8.924 8.924 8.026 0.898 RESID 115 (D): N 116.593 116.593 117.591 -0.998 RESID 115 (D): HA 4.869 4.869 4.575 0.294 RESID 115 (D): CA 54.062 54.062 54.229 -0.167 RESID 115 (D): CB 42.109 42.109 41.411 0.698 RESID 115 (D): H 7.356 7.356 7.775 -0.419 RESID 116 (G): N 106.689 106.689 107.238 -0.549 RESID 116 (G): CA 44.922 44.922 44.608 0.314 RESID 116 (G): H 7.918 7.918 7.649 0.269 RESID 117 (D): N 119.329 119.329 121.508 -2.179 RESID 117 (D): HA 4.632 4.632 4.695 -0.063 RESID 117 (D): CA 55.468 55.468 53.703 1.765 RESID 117 (D): CB 41.406 41.406 42.172 -0.766 RESID 117 (D): H 7.220 7.220 7.861 -0.641 RESID 118 (E): N 123.484 123.484 125.261 -1.777 RESID 118 (E): HA 4.240 4.240 4.382 -0.142 RESID 118 (E): CA 56.875 56.875 56.723 0.152 RESID 118 (E): CB 29.453 29.453 30.564 -1.111 RESID 118 (E): H 8.626 8.626 8.523 0.103 RESID 119 (L): N 129.139 129.139 126.714 2.425 RESID 119 (L): HA 4.759 4.759 4.665 0.094 RESID 119 (L): CB 44.219 44.219 44.217 0.002 RESID 119 (L): H 8.106 8.106 8.320 -0.214 RESID 120 (P): CB 31.914 31.914 30.810 1.104 RESID 121 (P): HA 4.269 4.269 4.362 -0.093 RESID 121 (P): CA 63.906 63.906 63.551 0.355 RESID 121 (P): CB 31.563 31.563 31.593 -0.031 RESID 122 (G): N 112.656 112.656 111.251 1.405 RESID 122 (G): CA 45.625 45.625 44.946 0.679 RESID 122 (G): H 8.827 8.827 8.628 0.199 RESID 123 (V): N 119.406 119.406 118.569 0.837 RESID 123 (V): HA 4.017 4.017 4.559 -0.542 RESID 123 (V): CA 62.851 62.851 61.029 1.822 RESID 123 (V): CB 32.266 32.266 33.813 -1.547 RESID 123 (V): H 7.845 7.845 7.390 0.455 RESID 124 (N): N 124.609 124.609 122.038 2.571 RESID 124 (N): HA 4.877 4.877 4.968 -0.091 RESID 124 (N): CA 54.765 54.765 53.722 1.043 RESID 124 (N): CB 40.000 40.000 41.611 -1.611 RESID 124 (N): H 9.206 9.206 8.721 0.485 RESID 125 (Q): N 117.959 117.959 115.259 2.700 RESID 125 (Q): HA 5.234 5.234 4.635 0.599 RESID 125 (Q): CA 56.172 56.172 55.204 0.968 RESID 125 (Q): CB 33.672 33.672 33.174 0.498 RESID 125 (Q): H 7.756 7.756 7.631 0.125 RESID 126 (L): N 125.559 125.559 122.452 3.107 RESID 126 (L): HA 5.261 5.261 5.099 0.162 RESID 126 (L): CA 54.765 54.765 54.562 0.203 RESID 126 (L): CB 47.734 47.734 46.207 1.527 RESID 126 (L): H 8.866 8.866 8.275 0.591 RESID 127 (V): N 126.578 126.578 126.503 0.075 RESID 127 (V): HA 5.127 5.127 4.646 0.481 RESID 127 (V): CA 60.390 60.390 60.344 0.046 RESID 127 (V): CB 35.078 35.078 36.090 -1.012 RESID 127 (V): H 9.367 9.367 9.201 0.166 RESID 128 (R): N 126.578 126.578 126.154 0.424 RESID 128 (R): HA 5.259 5.259 5.148 0.111 RESID 128 (R): CA 54.765 54.765 53.772 0.993 RESID 128 (R): CB 33.672 33.672 34.388 -0.716 RESID 128 (R): H 9.502 9.502 8.914 0.588 RESID 129 (V): N 123.977 123.977 119.076 4.901 RESID 129 (V): HA 4.489 4.489 4.419 0.070 RESID 129 (V): CA 61.093 61.093 61.433 -0.340 RESID 129 (V): CB 35.078 35.078 34.787 0.291 RESID 129 (V): H 9.051 9.051 8.107 0.944 RESID 130 (Y): N 124.673 124.673 123.097 1.576 RESID 130 (Y): HA 5.419 5.419 5.077 0.343 RESID 130 (Y): CA 56.172 56.172 56.535 -0.363 RESID 130 (Y): CB 39.297 39.297 40.136 -0.839 RESID 130 (Y): H 8.650 8.650 8.358 0.292 RESID 131 (I): N 125.227 125.227 123.588 1.639 RESID 131 (I): HA 4.869 4.869 4.702 0.167 RESID 131 (I): CB 40.000 40.000 41.862 -1.862 RESID 131 (I): H 9.509 9.509 8.918 0.591 RESID 132 (V): N 126.859 126.859 121.902 4.957 RESID 132 (V): HA 4.729 4.729 5.165 -0.436 RESID 132 (V): CA 61.093 61.093 59.241 1.852 RESID 132 (V): CB 33.672 33.672 33.474 0.198 RESID 132 (V): H 9.606 9.606 7.989 1.617 RESID 133 (Q): N 128.406 128.406 125.727 2.679 RESID 133 (Q): HA 4.751 4.751 4.449 0.302 RESID 133 (Q): CA 54.765 54.765 55.495 -0.730 RESID 133 (Q): CB 31.563 31.563 29.701 1.862 RESID 133 (Q): H 9.153 9.153 8.173 0.980 RESID 134 (K): N 122.929 122.929 124.367 -1.438 RESID 134 (K): HA 4.725 4.725 4.373 0.352 RESID 134 (K): CA 56.172 56.172 55.882 0.290 RESID 134 (K): CB 33.320 33.320 33.048 0.272 RESID 134 (K): H 8.561 8.561 8.546 0.015 RESID 135 (R): N 123.484 123.484 122.992 0.492 RESID 135 (R): HA 4.503 4.503 4.207 0.296 RESID 135 (R): CA 55.468 55.468 56.188 -0.720 RESID 135 (R): CB 32.266 32.266 30.648 1.619 RESID 135 (R): H 8.596 8.596 8.336 0.260 RESID 136 (K): N 123.906 123.906 120.975 2.931 RESID 136 (K): HA 4.467 4.467 4.499 -0.032 RESID 136 (K): CA 56.172 56.172 55.796 0.376 RESID 136 (K): CB 32.969 32.969 33.443 -0.474 RESID 136 (K): H 8.608 8.608 8.311 0.297 RESID 137 (I): N 123.571 123.571 118.534 5.037 RESID 137 (I): HA 4.184 4.184 4.487 -0.303 RESID 137 (I): CA 61.093 61.093 59.413 1.680 RESID 137 (I): CB 38.594 38.594 39.286 -0.692 RESID 137 (I): H 8.353 8.353 8.028 0.325 RESID 138 (S): N 119.547 119.547 116.425 3.122 RESID 138 (S): HA 4.503 4.503 4.733 -0.230 RESID 138 (S): CA 58.281 58.281 57.840 0.440 RESID 138 (S): CB 63.906 63.906 63.866 0.040 RESID 138 (S): H 8.410 8.410 8.321 0.089 RESID 139 (E): N 123.281 123.281 122.509 0.772 RESID 139 (E): HA 4.307 4.307 4.450 -0.143 RESID 139 (E): CA 56.875 56.875 56.591 0.284 RESID 139 (E): CB 30.156 30.156 30.086 0.070 RESID 139 (E): H 8.489 8.489 8.894 -0.405 RESID 140 (G): N 109.792 109.792 109.627 0.165 RESID 140 (G): CA 45.625 45.625 44.941 0.684 RESID 140 (G): H 8.418 8.418 8.447 -0.029 N HA C CA CB H RESID 5 (Y): -0.006 -0.101 ----- 1.081 -0.572 0.163 RESID 6 (T): 1.268 -0.038 ----- 0.880 -0.411 -0.186 RESID 7 (S): 3.001 -0.126 ----- 0.175 0.513 0.399 RESID 8 (I): 0.191 0.536 ----- -0.280 2.292 -0.087 RESID 9 (H): 3.012 -0.084 ----- ----- -0.952 0.048 RESID 10 (I): 4.117 0.189 ----- ----- 0.277 -0.540 RESID 11 (E): 1.895 0.010 ----- -0.793 0.729 -0.002 RESID 12 (E): 3.725 -0.061 ----- -1.229 0.721 -0.240 RESID 13 (Y): -0.453 0.017 ----- ----- 1.524 0.718 RESID 14 (E): -2.607 1.019 ----- -0.607 1.792 0.220 RESID 15 (S): -0.460 -0.166 ----- -0.574 0.836 0.717 RESID 16 (E): 0.176 0.118 ----- 0.097 -0.957 0.217 RESID 17 (A): -1.037 0.489 ----- -0.798 0.286 0.779 RESID 18 (R): 0.123 0.219 ----- -0.381 3.111 1.544 RESID 19 (D): -4.921 0.194 ----- 0.729 0.191 0.241 RESID 20 (T): -1.575 0.692 ----- -1.737 2.816 -0.643 RESID 21 (K): ----- -0.223 ----- 1.027 0.733 ----- RESID 22 (L): -4.343 0.022 ----- -0.325 0.670 0.422 RESID 23 (G): -1.471 ----- ----- -1.024 ----- -0.154 RESID 24 (P): ----- 0.240 ----- 1.376 -1.558 ----- RESID 25 (E): -0.561 0.174 ----- -0.622 1.403 -0.182 RESID 26 (E): 0.146 0.159 ----- -0.875 2.471 0.516 RESID 27 (I): 5.689 0.795 ----- -1.702 -1.651 -0.221 RESID 28 (T): 4.063 -0.142 ----- -0.718 -2.630 -0.106 RESID 29 (R): -0.071 -0.548 ----- 0.514 0.344 -0.406 RESID 30 (D): 0.830 -0.104 ----- -0.534 -3.766 0.088 RESID 31 (I): -0.137 -0.395 ----- 0.876 3.483 -0.697 RESID 32 (P): ----- -0.241 ----- 0.511 -0.152 ----- RESID 33 (N): -1.846 -0.104 ----- 1.343 0.750 0.256 RESID 34 (V): -3.371 -0.014 ----- 0.778 0.262 -0.323 RESID 35 (G): 1.610 ----- ----- -0.126 ----- 0.282 RESID 36 (E): -3.944 -0.087 ----- 0.255 -0.240 -0.426 RESID 37 (D): -0.690 -0.172 ----- 0.565 -0.026 0.141 RESID 38 (A): -0.037 0.102 ----- -0.864 -0.428 -0.001 RESID 39 (L): 4.874 -0.416 ----- 0.691 1.670 0.318 RESID 40 (R): -1.093 -0.037 ----- 1.374 0.292 -0.535 RESID 41 (N): -0.167 0.239 ----- 0.618 -0.130 0.689 RESID 42 (L): -3.063 0.251 ----- -2.260 0.318 -0.162 RESID 43 (D): -2.382 -0.343 ----- -0.653 -2.809 1.035 RESID 44 (D): -4.815 -0.133 ----- -0.071 -0.696 -0.469 RESID 45 (R): 1.113 0.143 ----- -1.452 0.843 0.115 RESID 46 (G): -5.017 ----- ----- 0.016 ----- -0.127 RESID 47 (V): 1.134 0.218 ----- 1.698 0.056 0.722 RESID 48 (I): 3.682 0.244 ----- -1.165 2.199 -0.002 RESID 49 (R): -3.446 0.122 ----- 0.633 0.048 -0.720 RESID 50 (I): 0.200 -0.258 ----- 1.625 ----- 0.033 RESID 51 (G): 2.689 ----- ----- -0.117 ----- -0.135 RESID 52 (A): -1.041 -0.357 ----- 1.940 -1.531 0.036 RESID 53 (E): -1.542 0.695 ----- ----- 0.273 -0.145 RESID 54 (V): -6.268 0.872 ----- -3.122 2.966 0.938 RESID 55 (K): 0.698 0.124 ----- -1.063 1.250 1.560 RESID 56 (D): -1.155 -0.604 ----- -0.315 -0.780 -0.325 RESID 57 (G): -0.075 ----- ----- 0.348 ----- 0.049 RESID 58 (D): -0.349 -0.432 ----- 2.498 0.265 0.427 RESID 59 (L): -2.904 -0.336 ----- 2.972 2.294 -0.080 RESID 60 (L): 2.449 0.535 ----- ----- 4.521 1.371 RESID 61 (V): -1.873 0.389 ----- 0.468 1.012 -0.038 RESID 62 (G): 2.610 ----- ----- 1.243 ----- 1.052 RESID 63 (K): 0.114 0.576 ----- 0.415 0.030 0.074 RESID 64 (V): -5.619 0.312 ----- -1.966 -0.085 0.491 RESID 65 (T): 6.443 -0.374 ----- 0.761 1.913 0.579 RESID 66 (P): ----- -0.183 ----- 1.441 0.495 ----- RESID 67 (K): 0.277 -0.223 ----- 1.361 -1.020 -0.145 RESID 68 (G): 3.040 ----- ----- 0.204 ----- 0.214 RESID 69 (V): 3.809 -0.219 ----- -0.368 0.701 0.037 RESID 70 (T): -2.355 0.121 ----- -2.864 0.677 0.101 RESID 71 (E): 0.213 -0.205 ----- 0.753 1.387 -0.175 RESID 72 (L): 0.772 0.278 ----- -0.542 -0.211 -0.179 RESID 73 (T): 3.932 -0.095 ----- 0.725 -0.137 0.876 RESID 74 (A): -2.315 -0.014 ----- 0.606 -0.194 -0.026 RESID 75 (E): -0.221 0.007 ----- 0.349 0.223 -0.081 RESID 76 (E): 1.651 -0.108 ----- -0.777 1.610 0.260 RESID 77 (R): 1.870 -0.137 ----- 0.353 0.969 0.853 RESID 78 (L): 4.877 -0.357 ----- 0.431 0.475 0.240 RESID 79 (L): -2.812 0.278 ----- -0.967 0.554 -0.151 RESID 80 (H): -0.652 0.065 ----- -0.294 0.626 0.156 RESID 81 (A): 1.890 0.153 ----- -0.017 0.667 0.011 RESID 82 (I): -0.581 0.123 ----- -1.355 0.480 0.626 RESID 83 (F): 1.713 0.259 ----- -0.991 0.106 0.269 RESID 84 (G): 2.850 ----- ----- -0.310 ----- 0.152 RESID 85 (E): 2.903 -0.355 ----- 2.392 -2.993 -0.011 RESID 86 (K): -0.904 -0.027 ----- -0.270 0.627 -0.427 RESID 87 (A): -1.318 -0.367 ----- 1.383 -1.077 0.024 RESID 88 (R): 0.828 -0.129 ----- 1.136 0.203 -0.135 RESID 89 (E): 2.613 -0.046 ----- 0.431 -1.920 -0.008 RESID 90 (V): -4.877 0.105 ----- -1.823 0.930 -0.043 RESID 91 (R): -4.939 0.095 ----- ----- 0.286 0.127 RESID 92 (D): -3.809 0.179 ----- ----- 1.463 -0.070 RESID 93 (T): 10.522 0.081 ----- -0.925 -3.088 1.044 RESID 94 (S): 0.759 -0.138 ----- 2.280 -0.604 1.127 RESID 95 (L): 5.420 0.187 ----- ----- 0.535 0.765 RESID 96 (R): 7.116 0.592 ----- -1.276 3.661 0.210 RESID 97 (V): -4.966 -1.196 ----- 2.324 -1.598 0.309 RESID 98 (P): ----- 0.020 ----- 0.137 0.477 ----- RESID 99 (H): 1.092 -0.226 ----- 1.242 0.479 0.161 RESID 100 (G): 1.281 ----- ----- 0.266 ----- 0.512 RESID 101 (G): -0.796 ----- ----- 0.029 ----- 0.511 RESID 102 (G): -3.441 ----- ----- 0.354 ----- -0.055 RESID 103 (G): 0.660 ----- ----- 2.650 ----- 0.572 RESID 104 (I): 3.649 0.675 ----- -1.987 -1.828 0.665 RESID 105 (I): -0.570 0.085 ----- -0.894 -0.880 0.564 RESID 106 (H): 6.940 -0.134 ----- 1.980 1.853 1.142 RESID 107 (D): -6.078 -0.050 ----- ----- -2.687 0.195 RESID 108 (V): 2.711 0.685 ----- 0.660 1.210 -0.008 RESID 109 (K): -0.614 -0.017 ----- ----- 1.938 0.953 RESID 110 (V): -1.167 0.378 ----- ----- -0.005 -0.093 RESID 111 (F): -0.468 0.201 ----- 0.098 1.195 0.480 RESID 112 (N): 2.630 0.362 ----- 0.799 0.520 1.989 RESID 113 (R): 4.395 0.055 ----- 0.907 0.998 0.095 RESID 114 (E): -1.045 0.015 ----- -0.228 0.194 0.898 RESID 115 (D): -0.998 0.294 ----- -0.167 0.698 -0.419 RESID 116 (G): -0.549 ----- ----- 0.314 ----- 0.269 RESID 117 (D): -2.179 -0.063 ----- 1.765 -0.766 -0.641 RESID 118 (E): -1.777 -0.142 ----- 0.152 -1.111 0.103 RESID 119 (L): 2.425 0.094 ----- ----- 0.002 -0.214 RESID 120 (P): ----- ----- ----- ----- 1.104 ----- RESID 121 (P): ----- -0.093 ----- 0.355 -0.031 ----- RESID 122 (G): 1.405 ----- ----- 0.679 ----- 0.199 RESID 123 (V): 0.837 -0.542 ----- 1.822 -1.547 0.455 RESID 124 (N): 2.571 -0.091 ----- 1.043 -1.611 0.485 RESID 125 (Q): 2.700 0.599 ----- 0.968 0.498 0.125 RESID 126 (L): 3.107 0.162 ----- 0.203 1.527 0.591 RESID 127 (V): 0.075 0.481 ----- 0.046 -1.012 0.166 RESID 128 (R): 0.424 0.111 ----- 0.993 -0.716 0.588 RESID 129 (V): 4.901 0.070 ----- -0.340 0.291 0.944 RESID 130 (Y): 1.576 0.343 ----- -0.363 -0.839 0.292 RESID 131 (I): 1.639 0.167 ----- ----- -1.862 0.591 RESID 132 (V): 4.957 -0.436 ----- 1.852 0.198 1.617 RESID 133 (Q): 2.679 0.302 ----- -0.730 1.862 0.980 RESID 134 (K): -1.438 0.352 ----- 0.290 0.272 0.015 RESID 135 (R): 0.492 0.296 ----- -0.720 1.619 0.260 RESID 136 (K): 2.931 -0.032 ----- 0.376 -0.474 0.297 RESID 137 (I): 5.037 -0.303 ----- 1.680 -0.692 0.325 RESID 138 (S): 3.122 -0.230 ----- 0.440 0.040 0.089 RESID 139 (E): 0.772 -0.143 ----- 0.284 0.070 -0.405 RESID 140 (G): 0.165 ----- ----- 0.684 ----- -0.029 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 130 Average Difference: -0.419 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 150 Average Difference: -0.045 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 123 Average Difference: -0.198 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 121 Average Difference: -0.249 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 130 Average Difference: -0.234 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 119.664 -0.539 RESID 4 (V): HA 4.070 4.070 4.375 -0.305 RESID 4 (V): CA 62.500 62.500 61.919 0.581 RESID 4 (V): CB 32.969 32.969 33.825 -0.856 RESID 4 (V): H 7.998 7.998 8.180 -0.182 RESID 5 (Y): N 122.640 122.640 125.468 -2.828 RESID 5 (Y): HA 4.674 4.674 4.529 0.145 RESID 5 (Y): CA 58.281 58.281 59.374 -1.093 RESID 5 (Y): CB 38.594 38.594 39.124 -0.530 RESID 5 (Y): H 8.305 8.305 8.464 -0.159 RESID 6 (T): N 114.861 114.861 113.492 1.369 RESID 6 (T): HA 4.548 4.548 4.590 -0.042 RESID 6 (T): CA 61.796 61.796 61.097 0.699 RESID 6 (T): CB 70.234 70.234 71.522 -1.288 RESID 6 (T): H 8.003 8.003 8.185 -0.182 RESID 7 (S): N 118.140 118.140 117.961 0.179 RESID 7 (S): HA 4.600 4.600 4.754 -0.154 RESID 7 (S): CA 57.578 57.578 57.330 0.248 RESID 7 (S): CB 64.609 64.609 64.521 0.088 RESID 7 (S): H 8.487 8.487 8.209 0.278 RESID 8 (I): N 121.375 121.375 121.881 -0.506 RESID 8 (I): HA 4.627 4.627 4.133 0.494 RESID 8 (I): CA 60.390 60.390 60.952 -0.562 RESID 8 (I): CB 40.000 40.000 38.608 1.392 RESID 8 (I): H 8.139 8.139 8.166 -0.027 RESID 9 (H): N 125.734 125.734 125.430 0.304 RESID 9 (H): HA 4.768 4.768 4.798 -0.030 RESID 9 (H): CB 32.617 32.617 32.507 0.110 RESID 9 (H): H 8.743 8.743 8.611 0.132 RESID 10 (I): N 125.875 125.875 122.133 3.742 RESID 10 (I): HA 4.806 4.806 4.587 0.219 RESID 10 (I): CB 39.297 39.297 38.299 0.998 RESID 10 (I): H 8.035 8.035 8.598 -0.563 RESID 11 (E): N 129.438 129.438 128.869 0.569 RESID 11 (E): HA 4.472 4.472 4.423 0.049 RESID 11 (E): CA 54.062 54.062 55.058 -0.996 RESID 11 (E): CB 32.617 32.617 31.305 1.312 RESID 11 (E): H 8.934 8.934 9.018 -0.084 RESID 12 (E): N 123.983 123.983 120.953 3.030 RESID 12 (E): HA 4.752 4.752 4.614 0.138 RESID 12 (E): CA 54.062 54.062 55.421 -1.359 RESID 12 (E): CB 32.617 32.617 31.263 1.354 RESID 12 (E): H 8.192 8.192 8.448 -0.256 RESID 13 (Y): N 122.826 122.826 123.890 -1.064 RESID 13 (Y): HA 4.741 4.741 4.721 0.020 RESID 13 (Y): CB 42.812 42.812 41.307 1.505 RESID 13 (Y): H 8.926 8.926 8.237 0.689 RESID 14 (E): N 119.329 119.329 120.945 -1.616 RESID 14 (E): HA 5.647 5.647 4.793 0.854 RESID 14 (E): CA 54.765 54.765 55.011 -0.246 RESID 14 (E): CB 34.375 34.375 32.991 1.384 RESID 14 (E): H 8.716 8.716 8.554 0.162 RESID 15 (S): N 116.172 116.172 117.786 -1.614 RESID 15 (S): HA 4.616 4.616 4.801 -0.185 RESID 15 (S): CA 57.578 57.578 58.433 -0.855 RESID 15 (S): CB 66.015 66.015 65.393 0.622 RESID 15 (S): H 8.922 8.922 8.241 0.681 RESID 16 (E): N 125.172 125.172 123.720 1.452 RESID 16 (E): HA 5.082 5.082 4.883 0.199 RESID 16 (E): CA 54.062 54.062 53.837 0.225 RESID 16 (E): CB 32.969 32.969 33.392 -0.423 RESID 16 (E): H 8.587 8.587 8.123 0.464 RESID 17 (A): N 124.890 124.890 127.381 -2.491 RESID 17 (A): HA 4.969 4.969 4.359 0.610 RESID 17 (A): CA 50.547 50.547 51.818 -1.271 RESID 17 (A): CB 19.610 19.610 18.995 0.615 RESID 17 (A): H 9.000 9.000 8.438 0.562 RESID 18 (R): N 125.376 125.376 125.045 0.331 RESID 18 (R): HA 5.175 5.175 5.055 0.120 RESID 18 (R): CA 54.765 54.765 54.541 0.224 RESID 18 (R): CB 34.375 34.375 31.648 2.727 RESID 18 (R): H 9.624 9.624 8.038 1.586 RESID 19 (D): N 119.828 119.828 123.177 -3.349 RESID 19 (D): HA 4.685 4.685 4.455 0.230 RESID 19 (D): CA 55.117 55.117 54.554 0.563 RESID 19 (D): CB 41.406 41.406 40.872 0.534 RESID 19 (D): H 8.420 8.420 8.597 -0.177 RESID 20 (T): N 112.948 112.948 114.632 -1.684 RESID 20 (T): HA 4.979 4.979 4.326 0.653 RESID 20 (T): CA 60.390 60.390 60.706 -0.316 RESID 20 (T): CB 73.046 73.046 70.282 2.764 RESID 20 (T): H 7.602 7.602 7.991 -0.389 RESID 21 (K): HA 4.146 4.146 4.381 -0.235 RESID 21 (K): CA 58.984 58.984 57.795 1.189 RESID 21 (K): CB 32.266 32.266 31.664 0.602 RESID 22 (L): N 117.346 117.346 120.122 -2.776 RESID 22 (L): HA 4.532 4.532 4.489 0.043 RESID 22 (L): CA 54.062 54.062 54.634 -0.572 RESID 22 (L): CB 42.812 42.812 41.914 0.898 RESID 22 (L): H 7.848 7.848 7.414 0.434 RESID 23 (G): N 108.437 108.437 109.310 -0.873 RESID 23 (G): CA 43.516 43.516 44.309 -0.793 RESID 23 (G): H 7.407 7.407 7.369 0.038 RESID 24 (P): HA 4.894 4.894 4.616 0.278 RESID 24 (P): CA 63.906 63.906 62.346 1.560 RESID 24 (P): CB 31.563 31.563 33.389 -1.826 RESID 25 (E): N 118.281 118.281 118.727 -0.446 RESID 25 (E): HA 4.621 4.621 4.384 0.237 RESID 25 (E): CA 56.523 56.523 57.242 -0.720 RESID 25 (E): CB 32.266 32.266 30.635 1.631 RESID 25 (E): H 8.341 8.341 8.938 -0.597 RESID 26 (E): N 119.406 119.406 118.466 0.940 RESID 26 (E): HA 4.710 4.710 4.449 0.261 RESID 26 (E): CA 54.765 54.765 55.722 -0.957 RESID 26 (E): CB 33.672 33.672 30.749 2.923 RESID 26 (E): H 8.336 8.336 7.767 0.569 RESID 27 (I): N 127.472 127.472 122.020 5.452 RESID 27 (I): HA 5.009 5.009 4.273 0.736 RESID 27 (I): CA 60.390 60.390 61.405 -1.015 RESID 27 (I): CB 37.187 37.187 38.922 -1.735 RESID 27 (I): H 8.405 8.405 8.534 -0.129 RESID 28 (T): N 124.387 124.387 119.638 4.749 RESID 28 (T): HA 4.492 4.492 4.623 -0.131 RESID 28 (T): CA 59.687 59.687 60.901 -1.214 RESID 28 (T): CB 68.125 68.125 70.555 -2.429 RESID 28 (T): H 8.191 8.191 8.540 -0.349 RESID 29 (R): N 120.568 120.568 121.269 -0.701 RESID 29 (R): HA 4.202 4.202 4.738 -0.536 RESID 29 (R): CA 55.468 55.468 54.862 0.605 RESID 29 (R): CB 32.266 32.266 31.812 0.454 RESID 29 (R): H 7.995 7.995 8.461 -0.466 RESID 30 (D): N 123.906 123.906 122.919 0.987 RESID 30 (D): HA 4.619 4.619 4.721 -0.102 RESID 30 (D): CA 53.359 53.359 53.922 -0.563 RESID 30 (D): CB 38.594 38.594 42.288 -3.694 RESID 30 (D): H 8.784 8.784 8.673 0.111 RESID 31 (I): N 123.422 123.422 123.323 0.099 RESID 31 (I): HA 4.063 4.063 4.459 -0.396 RESID 31 (I): CA 57.578 57.578 56.654 0.923 RESID 31 (I): CB 40.703 40.703 37.278 3.425 RESID 31 (I): H 7.404 7.404 8.110 -0.706 RESID 32 (P): HA 4.273 4.273 4.524 -0.251 RESID 32 (P): CA 63.554 63.554 63.044 0.510 RESID 32 (P): CB 32.266 32.266 32.418 -0.152 RESID 33 (N): N 114.027 114.027 115.936 -1.909 RESID 33 (N): HA 4.269 4.269 4.347 -0.078 RESID 33 (N): CA 55.117 55.117 53.865 1.252 RESID 33 (N): CB 37.891 37.891 36.990 0.901 RESID 33 (N): H 8.880 8.880 8.653 0.227 RESID 34 (V): N 117.111 117.111 119.722 -2.611 RESID 34 (V): HA 4.249 4.249 4.268 -0.019 RESID 34 (V): CA 62.148 62.148 61.354 0.794 RESID 34 (V): CB 33.672 33.672 33.218 0.454 RESID 34 (V): H 7.328 7.328 7.611 -0.283 RESID 35 (G): N 113.600 113.600 111.271 2.329 RESID 35 (G): CA 44.219 44.219 44.001 0.218 RESID 35 (G): H 8.653 8.653 8.371 0.282 RESID 36 (E): N 118.562 118.562 120.215 -1.653 RESID 36 (E): HA 3.888 3.888 4.166 -0.278 RESID 36 (E): CA 59.687 59.687 58.783 0.904 RESID 36 (E): CB 29.453 29.453 29.451 0.001 RESID 36 (E): H 8.457 8.457 8.723 -0.266 RESID 37 (D): N 118.140 118.140 117.240 0.900 RESID 37 (D): HA 4.335 4.335 4.487 -0.152 RESID 37 (D): CA 56.875 56.875 55.832 1.043 RESID 37 (D): CB 40.000 40.000 40.540 -0.540 RESID 37 (D): H 8.728 8.728 8.243 0.485 RESID 38 (A): N 120.752 120.752 121.463 -0.711 RESID 38 (A): HA 4.288 4.288 4.213 0.075 RESID 38 (A): CA 53.359 53.359 54.286 -0.927 RESID 38 (A): CB 18.555 18.555 18.781 -0.226 RESID 38 (A): H 7.642 7.642 8.204 -0.562 RESID 39 (L): N 117.015 117.015 112.376 4.639 RESID 39 (L): HA 4.295 4.295 4.740 -0.445 RESID 39 (L): CA 54.765 54.765 54.190 0.575 RESID 39 (L): CB 43.164 43.164 41.411 1.753 RESID 39 (L): H 7.446 7.446 7.246 0.200 RESID 40 (R): N 118.017 118.017 119.048 -1.031 RESID 40 (R): HA 4.064 4.064 4.126 -0.062 RESID 40 (R): CA 59.687 59.687 58.141 1.546 RESID 40 (R): CB 30.508 30.508 30.325 0.183 RESID 40 (R): H 7.079 7.079 7.429 -0.350 RESID 41 (N): N 115.439 115.439 115.637 -0.198 RESID 41 (N): HA 4.996 4.996 4.732 0.264 RESID 41 (N): CA 53.359 53.359 53.128 0.231 RESID 41 (N): CB 39.297 39.297 39.495 -0.198 RESID 41 (N): H 9.057 9.057 8.229 0.828 RESID 42 (L): N 118.703 118.703 122.253 -3.550 RESID 42 (L): HA 4.403 4.403 4.167 0.236 RESID 42 (L): CA 54.062 54.062 56.145 -2.083 RESID 42 (L): CB 42.812 42.812 42.297 0.515 RESID 42 (L): H 7.719 7.719 8.009 -0.290 RESID 43 (D): N 122.791 122.791 127.373 -4.582 RESID 43 (D): HA 4.481 4.481 4.750 -0.269 RESID 43 (D): CA 52.656 52.656 53.341 -0.685 RESID 43 (D): CB 39.648 39.648 41.788 -2.140 RESID 43 (D): H 8.933 8.933 8.289 0.644 RESID 44 (D): N 114.917 114.917 119.616 -4.699 RESID 44 (D): HA 4.278 4.278 4.437 -0.159 RESID 44 (D): CA 56.875 56.875 56.636 0.239 RESID 44 (D): CB 40.000 40.000 40.497 -0.497 RESID 44 (D): H 8.281 8.281 8.783 -0.502 RESID 45 (R): N 118.140 118.140 117.468 0.672 RESID 45 (R): HA 4.366 4.366 4.250 0.116 RESID 45 (R): CA 55.117 55.117 56.398 -1.281 RESID 45 (R): CB 30.859 30.859 30.226 0.633 RESID 45 (R): H 8.500 8.500 8.292 0.208 RESID 46 (G): N 101.828 101.828 106.167 -4.339 RESID 46 (G): CA 45.273 45.273 44.803 0.470 RESID 46 (G): H 7.680 7.680 7.795 -0.115 RESID 47 (V): N 119.955 119.955 118.023 1.932 RESID 47 (V): HA 4.406 4.406 4.379 0.027 RESID 47 (V): CA 61.796 61.796 58.598 3.198 RESID 47 (V): CB 33.672 33.672 34.116 -0.444 RESID 47 (V): H 8.007 8.007 7.386 0.621 RESID 48 (I): N 128.406 128.406 128.582 -0.176 RESID 48 (I): HA 4.202 4.202 4.100 0.102 RESID 48 (I): CA 59.687 59.687 61.199 -1.512 RESID 48 (I): CB 38.945 38.945 36.457 2.488 RESID 48 (I): H 8.145 8.145 8.341 -0.196 RESID 49 (R): N 123.765 123.765 127.194 -3.429 RESID 49 (R): HA 4.328 4.328 4.126 0.202 RESID 49 (R): CA 56.875 56.875 56.659 0.216 RESID 49 (R): CB 31.563 31.563 31.310 0.253 RESID 49 (R): H 7.447 7.447 7.459 -0.012 RESID 50 (I): N 121.094 121.094 119.952 1.142 RESID 50 (I): HA 3.414 3.414 3.905 -0.491 RESID 50 (I): CA 64.609 64.609 60.909 3.700 RESID 50 (I): H 8.284 8.284 8.207 0.077 RESID 51 (G): N 115.791 115.791 113.049 2.742 RESID 51 (G): CA 44.922 44.922 45.346 -0.424 RESID 51 (G): H 8.679 8.679 9.083 -0.404 RESID 52 (A): N 122.065 122.065 122.832 -0.767 RESID 52 (A): HA 4.246 4.246 4.555 -0.309 RESID 52 (A): CA 52.656 52.656 50.660 1.996 RESID 52 (A): CB 18.906 18.906 20.319 -1.413 RESID 52 (A): H 7.496 7.496 7.551 -0.055 RESID 53 (E): N 121.468 121.468 124.023 -2.555 RESID 53 (E): HA 4.892 4.892 4.233 0.659 RESID 53 (E): CB 30.508 30.508 30.594 -0.086 RESID 53 (E): H 8.427 8.427 8.693 -0.266 RESID 54 (V): N 117.437 117.437 124.878 -7.441 RESID 54 (V): HA 4.979 4.979 4.180 0.799 RESID 54 (V): CA 58.632 58.632 61.013 -2.381 RESID 54 (V): CB 35.781 35.781 33.230 2.551 RESID 54 (V): H 9.002 9.002 8.366 0.636 RESID 55 (K): N 123.906 123.906 124.177 -0.271 RESID 55 (K): HA 4.698 4.698 4.658 0.040 RESID 55 (K): CA 53.359 53.359 54.258 -0.899 RESID 55 (K): CB 35.781 35.781 34.757 1.024 RESID 55 (K): H 9.244 9.244 8.026 1.218 RESID 56 (D): N 118.562 118.562 120.022 -1.460 RESID 56 (D): HA 3.764 3.764 4.395 -0.631 RESID 56 (D): CA 56.172 56.172 55.076 1.096 RESID 56 (D): CB 40.000 40.000 40.628 -0.628 RESID 56 (D): H 8.176 8.176 8.397 -0.221 RESID 57 (G): N 112.515 112.515 112.272 0.243 RESID 57 (G): CA 45.625 45.625 45.092 0.533 RESID 57 (G): H 8.841 8.841 8.420 0.421 RESID 58 (D): N 121.375 121.375 119.920 1.455 RESID 58 (D): HA 4.532 4.532 4.708 -0.176 RESID 58 (D): CA 54.765 54.765 53.968 0.797 RESID 58 (D): CB 41.055 41.055 42.122 -1.067 RESID 58 (D): H 8.209 8.209 7.534 0.675 RESID 59 (L): N 119.828 119.828 120.151 -0.323 RESID 59 (L): HA 3.976 3.976 4.709 -0.733 RESID 59 (L): CA 56.875 56.875 54.240 2.635 RESID 59 (L): CB 44.219 44.219 42.762 1.457 RESID 59 (L): H 8.570 8.570 8.523 0.047 RESID 60 (L): N 116.594 116.594 114.537 2.057 RESID 60 (L): HA 4.518 4.518 3.964 0.554 RESID 60 (L): CB 44.922 44.922 40.347 4.575 RESID 60 (L): H 8.816 8.816 7.789 1.027 RESID 61 (V): N 115.656 115.656 116.434 -0.778 RESID 61 (V): HA 4.618 4.618 4.248 0.370 RESID 61 (V): CA 61.093 61.093 61.022 0.071 RESID 61 (V): CB 36.484 36.484 35.785 0.699 RESID 61 (V): H 7.322 7.322 7.317 0.005 RESID 62 (G): N 117.191 117.191 114.193 2.998 RESID 62 (G): CA 45.625 45.625 44.804 0.820 RESID 62 (G): H 9.563 9.563 8.351 1.212 RESID 63 (K): N 127.584 127.584 128.016 -0.432 RESID 63 (K): HA 5.328 5.328 4.673 0.655 RESID 63 (K): CA 56.172 56.172 55.156 1.016 RESID 63 (K): CB 35.078 35.078 34.967 0.111 RESID 63 (K): H 8.712 8.712 7.819 0.893 RESID 64 (V): N 114.383 114.383 122.257 -7.874 RESID 64 (V): HA 5.523 5.523 4.876 0.647 RESID 64 (V): CA 57.578 57.578 59.376 -1.798 RESID 64 (V): CB 35.781 35.781 34.040 1.741 RESID 64 (V): H 8.481 8.481 7.983 0.498 RESID 65 (T): N 118.431 118.431 117.284 1.147 RESID 65 (T): HA 4.602 4.602 4.868 -0.266 RESID 65 (T): CA 59.687 59.687 59.089 0.598 RESID 65 (T): CB 72.343 72.343 68.826 3.518 RESID 65 (T): H 8.637 8.637 8.011 0.626 RESID 66 (P): HA 4.557 4.557 4.474 0.083 RESID 66 (P): CA 63.906 63.906 62.746 1.159 RESID 66 (P): CB 32.969 32.969 32.533 0.436 RESID 67 (K): N 122.359 122.359 120.266 2.093 RESID 67 (K): HA 4.391 4.391 4.508 -0.117 RESID 67 (K): CA 56.172 56.172 54.987 1.185 RESID 67 (K): CB 35.078 35.078 34.821 0.257 RESID 67 (K): H 8.371 8.371 7.758 0.613 RESID 68 (G): N 109.563 109.563 107.785 1.778 RESID 68 (G): CA 44.922 44.922 44.337 0.585 RESID 68 (G): H 8.583 8.583 8.147 0.436 RESID 69 (V): N 118.378 118.378 120.009 -1.631 RESID 69 (V): HA 4.032 4.032 4.047 -0.015 RESID 69 (V): CA 63.203 63.203 64.252 -1.049 RESID 69 (V): CB 32.266 32.266 32.314 -0.048 RESID 69 (V): H 8.235 8.235 8.510 -0.275 RESID 70 (T): N 114.484 114.484 115.000 -0.516 RESID 70 (T): HA 4.281 4.281 4.312 -0.031 RESID 70 (T): CA 62.500 62.500 64.091 -1.591 RESID 70 (T): CB 69.531 69.531 68.772 0.759 RESID 70 (T): H 8.085 8.085 7.769 0.316 RESID 71 (E): N 121.656 121.656 120.653 1.003 RESID 71 (E): HA 4.325 4.325 4.213 0.112 RESID 71 (E): CA 56.172 56.172 57.299 -1.127 RESID 71 (E): CB 30.859 30.859 29.779 1.080 RESID 71 (E): H 8.175 8.175 8.106 0.069 RESID 72 (L): N 122.219 122.219 120.349 1.870 RESID 72 (L): HA 4.534 4.534 4.160 0.374 RESID 72 (L): CA 54.765 54.765 56.627 -1.862 RESID 72 (L): CB 42.812 42.812 42.116 0.696 RESID 72 (L): H 7.770 7.770 7.573 0.197 RESID 73 (T): N 114.407 114.407 111.061 3.346 RESID 73 (T): HA 4.405 4.405 4.443 -0.038 RESID 73 (T): CA 61.093 61.093 60.427 0.666 RESID 73 (T): CB 70.937 70.937 70.996 -0.059 RESID 73 (T): H 8.869 8.869 7.714 1.155 RESID 74 (A): N 123.782 123.782 122.506 1.276 RESID 74 (A): HA 4.026 4.026 4.179 -0.153 RESID 74 (A): CA 55.468 55.468 54.686 0.782 RESID 74 (A): CB 18.203 18.203 18.404 -0.201 RESID 74 (A): H 8.831 8.831 8.707 0.124 RESID 75 (E): N 117.578 117.578 117.875 -0.297 RESID 75 (E): HA 4.043 4.043 4.040 0.003 RESID 75 (E): CA 59.687 59.687 59.078 0.609 RESID 75 (E): CB 29.453 29.453 28.804 0.649 RESID 75 (E): H 8.637 8.637 8.264 0.373 RESID 76 (E): N 120.042 120.042 118.593 1.449 RESID 76 (E): HA 4.010 4.010 4.170 -0.161 RESID 76 (E): CA 58.281 58.281 58.207 0.074 RESID 76 (E): CB 30.859 30.859 29.388 1.471 RESID 76 (E): H 7.847 7.847 7.557 0.290 RESID 77 (R): N 119.687 119.687 119.193 0.494 RESID 77 (R): HA 3.975 3.975 4.131 -0.156 RESID 77 (R): CA 58.984 58.984 59.157 -0.173 RESID 77 (R): CB 30.156 30.156 30.344 -0.188 RESID 77 (R): H 8.452 8.452 7.446 1.006 RESID 78 (L): N 120.250 120.250 119.234 1.016 RESID 78 (L): HA 4.210 4.210 4.289 -0.079 RESID 78 (L): CA 56.875 56.875 57.742 -0.867 RESID 78 (L): CB 42.109 42.109 41.489 0.620 RESID 78 (L): H 7.685 7.685 7.786 -0.101 RESID 79 (L): N 119.265 119.265 120.513 -1.248 RESID 79 (L): HA 4.208 4.208 3.958 0.250 RESID 79 (L): CA 56.875 56.875 57.672 -0.797 RESID 79 (L): CB 42.109 42.109 41.508 0.601 RESID 79 (L): H 7.679 7.679 7.679 -0.000 RESID 80 (H): N 118.348 118.348 119.160 -0.812 RESID 80 (H): HA 4.422 4.422 4.249 0.173 RESID 80 (H): CA 57.578 57.578 59.502 -1.924 RESID 80 (H): CB 30.156 30.156 29.951 0.205 RESID 80 (H): H 8.127 8.127 7.721 0.406 RESID 81 (A): N 122.359 122.359 119.860 2.499 RESID 81 (A): HA 4.204 4.204 4.249 -0.045 RESID 81 (A): CA 54.062 54.062 53.854 0.208 RESID 81 (A): CB 18.906 18.906 18.530 0.376 RESID 81 (A): H 7.908 7.908 7.943 -0.035 RESID 82 (I): N 117.705 117.705 118.656 -0.951 RESID 82 (I): HA 3.972 3.972 3.801 0.171 RESID 82 (I): CA 62.500 62.500 63.963 -1.463 RESID 82 (I): CB 38.594 38.594 38.149 0.445 RESID 82 (I): H 7.780 7.780 7.565 0.215 RESID 83 (F): N 120.528 120.528 118.365 2.163 RESID 83 (F): HA 4.633 4.633 4.331 0.302 RESID 83 (F): CA 58.281 58.281 59.427 -1.146 RESID 83 (F): CB 40.000 40.000 39.878 0.122 RESID 83 (F): H 8.227 8.227 7.911 0.316 RESID 84 (G): N 110.328 110.328 107.346 2.982 RESID 84 (G): CA 45.625 45.625 45.436 0.189 RESID 84 (G): H 8.157 8.157 7.849 0.308 RESID 85 (E): N 120.975 120.975 117.161 3.814 RESID 85 (E): HA 4.234 4.234 4.200 0.034 RESID 85 (E): CA 57.226 57.226 55.094 2.132 RESID 85 (E): CB 30.156 30.156 32.188 -2.032 RESID 85 (E): H 8.374 8.374 7.552 0.822 RESID 86 (K): N 121.202 121.202 123.433 -2.231 RESID 86 (K): HA 4.291 4.291 4.430 -0.139 RESID 86 (K): CA 56.172 56.172 56.580 -0.408 RESID 86 (K): CB 32.969 32.969 32.748 0.221 RESID 86 (K): H 8.230 8.230 8.445 -0.215 RESID 87 (A): N 124.596 124.596 127.324 -2.728 RESID 87 (A): HA 4.236 4.236 4.515 -0.279 RESID 87 (A): CA 52.656 52.656 51.345 1.311 RESID 87 (A): CB 19.610 19.610 21.050 -1.440 RESID 87 (A): H 8.179 8.179 8.313 -0.134 RESID 88 (R): N 120.688 120.688 121.476 -0.788 RESID 88 (R): HA 4.344 4.344 4.400 -0.056 RESID 88 (R): CA 56.172 56.172 55.722 0.450 RESID 88 (R): CB 30.859 30.859 30.989 -0.130 RESID 88 (R): H 8.274 8.274 8.396 -0.122 RESID 89 (E): N 124.469 124.469 122.355 2.114 RESID 89 (E): HA 4.575 4.575 4.597 -0.022 RESID 89 (E): CA 55.468 55.468 55.744 -0.276 RESID 89 (E): CB 30.156 30.156 31.412 -1.256 RESID 89 (E): H 8.632 8.632 8.571 0.061 RESID 90 (V): N 114.440 114.440 117.820 -3.380 RESID 90 (V): HA 5.047 5.047 4.398 0.649 RESID 90 (V): CA 58.984 58.984 59.482 -0.498 RESID 90 (V): CB 36.484 36.484 34.510 1.974 RESID 90 (V): H 8.246 8.246 8.250 -0.004 RESID 91 (R): N 118.602 118.602 121.713 -3.111 RESID 91 (R): HA 4.771 4.771 4.634 0.137 RESID 91 (R): CB 33.672 33.672 32.839 0.833 RESID 91 (R): H 9.062 9.062 8.607 0.455 RESID 92 (D): N 121.656 121.656 125.494 -3.838 RESID 92 (D): HA 4.754 4.754 4.611 0.143 RESID 92 (D): CB 41.406 41.406 40.605 0.801 RESID 92 (D): H 8.770 8.770 8.756 0.014 RESID 93 (T): N 124.654 124.654 116.195 8.459 RESID 93 (T): HA 4.586 4.586 4.472 0.114 RESID 93 (T): CA 60.390 60.390 61.193 -0.803 RESID 93 (T): CB 66.718 66.718 69.147 -2.429 RESID 93 (T): H 9.253 9.253 7.822 1.431 RESID 94 (S): N 117.437 117.437 116.676 0.761 RESID 94 (S): HA 4.455 4.455 4.436 0.019 RESID 94 (S): CA 60.390 60.390 59.148 1.242 RESID 94 (S): CB 63.906 63.906 64.127 -0.222 RESID 94 (S): H 8.564 8.564 7.773 0.791 RESID 95 (L): N 125.594 125.594 118.451 7.143 RESID 95 (L): HA 4.684 4.684 4.433 0.251 RESID 95 (L): CB 43.516 43.516 42.524 0.992 RESID 95 (L): H 8.964 8.964 8.427 0.537 RESID 96 (R): N 128.669 128.669 120.956 7.713 RESID 96 (R): HA 5.061 5.061 4.669 0.392 RESID 96 (R): CA 54.062 54.062 55.104 -1.042 RESID 96 (R): CB 34.375 34.375 31.361 3.014 RESID 96 (R): H 8.709 8.709 8.335 0.374 RESID 97 (V): N 121.375 121.375 122.600 -1.225 RESID 97 (V): HA 3.386 3.386 4.628 -1.242 RESID 97 (V): CA 61.093 61.093 58.928 2.166 RESID 97 (V): CB 32.266 32.266 34.902 -2.636 RESID 97 (V): H 8.745 8.745 8.419 0.326 RESID 98 (P): HA 4.543 4.543 4.441 0.102 RESID 98 (P): CA 62.500 62.500 62.398 0.102 RESID 98 (P): CB 32.969 32.969 32.083 0.886 RESID 99 (H): N 118.140 118.140 118.998 -0.858 RESID 99 (H): HA 4.272 4.272 4.342 -0.070 RESID 99 (H): CA 58.281 58.281 57.148 1.133 RESID 99 (H): CB 30.156 30.156 29.575 0.581 RESID 99 (H): H 8.368 8.368 8.051 0.317 RESID 100 (G): N 116.101 116.101 115.227 0.874 RESID 100 (G): CA 45.625 45.625 45.498 0.127 RESID 100 (G): H 9.411 9.411 8.819 0.592 RESID 101 (G): N 108.798 108.798 109.726 -0.928 RESID 101 (G): CA 45.625 45.625 45.181 0.444 RESID 101 (G): H 8.399 8.399 7.800 0.599 RESID 102 (G): N 105.967 105.967 108.536 -2.569 RESID 102 (G): CA 45.625 45.625 45.092 0.534 RESID 102 (G): H 8.310 8.310 7.771 0.539 RESID 103 (G): N 107.574 107.574 107.426 0.148 RESID 103 (G): CA 46.328 46.328 43.755 2.573 RESID 103 (G): H 8.075 8.075 7.545 0.530 RESID 104 (I): N 122.219 122.219 118.361 3.858 RESID 104 (I): HA 5.075 5.075 4.423 0.652 RESID 104 (I): CA 58.281 58.281 60.127 -1.846 RESID 104 (I): CB 40.703 40.703 42.637 -1.934 RESID 104 (I): H 8.269 8.269 7.680 0.589 RESID 105 (I): N 124.237 124.237 124.257 -0.020 RESID 105 (I): HA 4.312 4.312 4.230 0.082 RESID 105 (I): CA 60.390 60.390 61.264 -0.874 RESID 105 (I): CB 34.375 34.375 34.918 -0.543 RESID 105 (I): H 8.965 8.965 8.325 0.640 RESID 106 (H): N 135.053 135.053 128.831 6.222 RESID 106 (H): HA 4.506 4.506 4.761 -0.255 RESID 106 (H): CA 57.578 57.578 56.476 1.102 RESID 106 (H): CB 33.672 33.672 31.712 1.960 RESID 106 (H): H 9.604 9.604 8.463 1.141 RESID 107 (D): N 112.528 112.528 118.909 -6.381 RESID 107 (D): HA 4.707 4.707 4.745 -0.038 RESID 107 (D): CB 42.812 42.812 45.411 -2.599 RESID 107 (D): H 7.930 7.930 7.860 0.070 RESID 108 (V): N 121.656 121.656 120.416 1.240 RESID 108 (V): HA 5.028 5.028 4.485 0.543 RESID 108 (V): CA 61.796 61.796 61.249 0.547 RESID 108 (V): CB 36.484 36.484 34.721 1.763 RESID 108 (V): H 8.325 8.325 8.397 -0.072 RESID 109 (K): N 126.798 126.798 128.232 -1.434 RESID 109 (K): HA 4.676 4.676 4.628 0.048 RESID 109 (K): CB 37.187 37.187 34.639 2.548 RESID 109 (K): H 9.417 9.417 8.896 0.521 RESID 110 (V): N 121.892 121.892 123.540 -1.648 RESID 110 (V): HA 4.676 4.676 4.317 0.359 RESID 110 (V): CB 33.672 33.672 33.572 0.100 RESID 110 (V): H 8.206 8.206 8.182 0.024 RESID 111 (F): N 126.578 126.578 127.744 -1.166 RESID 111 (F): HA 4.995 4.995 4.851 0.144 RESID 111 (F): CA 56.172 56.172 55.890 0.282 RESID 111 (F): CB 42.109 42.109 41.150 0.959 RESID 111 (F): H 9.459 9.459 8.962 0.497 RESID 112 (N): N 121.797 121.797 119.373 2.424 RESID 112 (N): HA 5.425 5.425 5.009 0.416 RESID 112 (N): CA 52.656 52.656 51.800 0.856 RESID 112 (N): CB 42.109 42.109 41.439 0.670 RESID 112 (N): H 10.663 10.663 8.747 1.916 RESID 113 (R): N 130.516 130.516 125.725 4.791 RESID 113 (R): HA 4.435 4.435 4.413 0.022 RESID 113 (R): CA 59.687 59.687 59.096 0.591 RESID 113 (R): CB 30.859 30.859 30.385 0.474 RESID 113 (R): H 9.138 9.138 9.015 0.123 RESID 114 (E): N 119.008 119.008 117.922 1.086 RESID 114 (E): HA 4.142 4.142 4.144 -0.002 RESID 114 (E): CA 58.281 58.281 58.761 -0.480 RESID 114 (E): CB 29.453 29.453 28.883 0.570 RESID 114 (E): H 8.924 8.924 8.125 0.799 RESID 115 (D): N 116.593 116.593 117.438 -0.845 RESID 115 (D): HA 4.869 4.869 4.584 0.285 RESID 115 (D): CA 54.062 54.062 54.644 -0.582 RESID 115 (D): CB 42.109 42.109 41.643 0.466 RESID 115 (D): H 7.356 7.356 7.901 -0.545 RESID 116 (G): N 106.689 106.689 107.539 -0.850 RESID 116 (G): CA 44.922 44.922 44.597 0.325 RESID 116 (G): H 7.918 7.918 7.622 0.296 RESID 117 (D): N 119.329 119.329 121.111 -1.782 RESID 117 (D): HA 4.632 4.632 4.685 -0.053 RESID 117 (D): CA 55.468 55.468 53.221 2.247 RESID 117 (D): CB 41.406 41.406 41.952 -0.546 RESID 117 (D): H 7.220 7.220 7.769 -0.549 RESID 118 (E): N 123.484 123.484 122.982 0.502 RESID 118 (E): HA 4.240 4.240 4.482 -0.242 RESID 118 (E): CA 56.875 56.875 56.237 0.638 RESID 118 (E): CB 29.453 29.453 30.681 -1.228 RESID 118 (E): H 8.626 8.626 8.534 0.092 RESID 119 (L): N 129.139 129.139 126.730 2.409 RESID 119 (L): HA 4.759 4.759 4.689 0.070 RESID 119 (L): CB 44.219 44.219 43.857 0.362 RESID 119 (L): H 8.106 8.106 8.361 -0.255 RESID 120 (P): CB 31.914 31.914 30.808 1.106 RESID 121 (P): HA 4.269 4.269 4.324 -0.055 RESID 121 (P): CA 63.906 63.906 63.748 0.158 RESID 121 (P): CB 31.563 31.563 31.020 0.543 RESID 122 (G): N 112.656 112.656 111.609 1.047 RESID 122 (G): CA 45.625 45.625 44.921 0.704 RESID 122 (G): H 8.827 8.827 8.714 0.113 RESID 123 (V): N 119.406 119.406 119.999 -0.593 RESID 123 (V): HA 4.017 4.017 4.490 -0.473 RESID 123 (V): CA 62.851 62.851 62.143 0.708 RESID 123 (V): CB 32.266 32.266 32.992 -0.727 RESID 123 (V): H 7.845 7.845 7.420 0.425 RESID 124 (N): N 124.609 124.609 120.221 4.388 RESID 124 (N): HA 4.877 4.877 4.872 0.005 RESID 124 (N): CA 54.765 54.765 53.113 1.652 RESID 124 (N): CB 40.000 40.000 40.905 -0.905 RESID 124 (N): H 9.206 9.206 8.837 0.369 RESID 125 (Q): N 117.959 117.959 115.049 2.910 RESID 125 (Q): HA 5.234 5.234 4.658 0.576 RESID 125 (Q): CA 56.172 56.172 55.324 0.848 RESID 125 (Q): CB 33.672 33.672 32.877 0.795 RESID 125 (Q): H 7.756 7.756 7.566 0.190 RESID 126 (L): N 125.559 125.559 122.657 2.902 RESID 126 (L): HA 5.261 5.261 5.010 0.251 RESID 126 (L): CA 54.765 54.765 54.265 0.500 RESID 126 (L): CB 47.734 47.734 45.958 1.776 RESID 126 (L): H 8.866 8.866 8.180 0.686 RESID 127 (V): N 126.578 126.578 124.856 1.722 RESID 127 (V): HA 5.127 5.127 4.627 0.500 RESID 127 (V): CA 60.390 60.390 60.650 -0.260 RESID 127 (V): CB 35.078 35.078 35.424 -0.346 RESID 127 (V): H 9.367 9.367 8.960 0.407 RESID 128 (R): N 126.578 126.578 126.215 0.363 RESID 128 (R): HA 5.259 5.259 5.205 0.054 RESID 128 (R): CA 54.765 54.765 54.546 0.219 RESID 128 (R): CB 33.672 33.672 33.929 -0.257 RESID 128 (R): H 9.502 9.502 9.003 0.499 RESID 129 (V): N 123.977 123.977 121.964 2.013 RESID 129 (V): HA 4.489 4.489 4.332 0.157 RESID 129 (V): CA 61.093 61.093 61.375 -0.282 RESID 129 (V): CB 35.078 35.078 33.264 1.814 RESID 129 (V): H 9.051 9.051 8.150 0.901 RESID 130 (Y): N 124.673 124.673 122.566 2.107 RESID 130 (Y): HA 5.419 5.419 5.043 0.376 RESID 130 (Y): CA 56.172 56.172 56.533 -0.361 RESID 130 (Y): CB 39.297 39.297 40.300 -1.003 RESID 130 (Y): H 8.650 8.650 8.717 -0.067 RESID 131 (I): N 125.227 125.227 124.242 0.985 RESID 131 (I): HA 4.869 4.869 4.707 0.162 RESID 131 (I): CB 40.000 40.000 41.076 -1.076 RESID 131 (I): H 9.509 9.509 8.942 0.567 RESID 132 (V): N 126.859 126.859 124.400 2.459 RESID 132 (V): HA 4.729 4.729 5.022 -0.293 RESID 132 (V): CA 61.093 61.093 60.062 1.031 RESID 132 (V): CB 33.672 33.672 33.426 0.246 RESID 132 (V): H 9.606 9.606 8.021 1.585 RESID 133 (Q): N 128.406 128.406 126.726 1.680 RESID 133 (Q): HA 4.751 4.751 4.621 0.130 RESID 133 (Q): CA 54.765 54.765 55.087 -0.322 RESID 133 (Q): CB 31.563 31.563 29.368 2.195 RESID 133 (Q): H 9.153 9.153 8.270 0.883 RESID 134 (K): N 122.929 122.929 124.314 -1.385 RESID 134 (K): HA 4.725 4.725 4.084 0.641 RESID 134 (K): CA 56.172 56.172 56.469 -0.297 RESID 134 (K): CB 33.320 33.320 32.869 0.451 RESID 134 (K): H 8.561 8.561 8.412 0.149 RESID 135 (R): N 123.484 123.484 121.693 1.791 RESID 135 (R): HA 4.503 4.503 4.162 0.341 RESID 135 (R): CA 55.468 55.468 56.197 -0.729 RESID 135 (R): CB 32.266 32.266 30.384 1.882 RESID 135 (R): H 8.596 8.596 8.365 0.231 RESID 136 (K): N 123.906 123.906 121.451 2.455 RESID 136 (K): HA 4.467 4.467 4.139 0.328 RESID 136 (K): CA 56.172 56.172 56.405 -0.233 RESID 136 (K): CB 32.969 32.969 32.831 0.138 RESID 136 (K): H 8.608 8.608 8.436 0.172 RESID 137 (I): N 123.571 123.571 117.577 5.994 RESID 137 (I): HA 4.184 4.184 3.975 0.209 RESID 137 (I): CA 61.093 61.093 61.659 -0.566 RESID 137 (I): CB 38.594 38.594 38.472 0.122 RESID 137 (I): H 8.353 8.353 8.122 0.231 RESID 138 (S): N 119.547 119.547 118.421 1.126 RESID 138 (S): HA 4.503 4.503 4.476 0.027 RESID 138 (S): CA 58.281 58.281 58.712 -0.431 RESID 138 (S): CB 63.906 63.906 62.819 1.087 RESID 138 (S): H 8.410 8.410 8.278 0.132 RESID 139 (E): N 123.281 123.281 125.470 -2.189 RESID 139 (E): HA 4.307 4.307 4.606 -0.299 RESID 139 (E): CA 56.875 56.875 56.097 0.778 RESID 139 (E): CB 30.156 30.156 30.770 -0.614 RESID 139 (E): H 8.489 8.489 8.612 -0.123 RESID 140 (G): N 109.792 109.792 109.034 0.758 RESID 140 (G): CA 45.625 45.625 45.021 0.604 RESID 140 (G): H 8.418 8.418 8.699 -0.281 N HA C CA CB H RESID 5 (Y): -2.828 0.145 ----- -1.093 -0.530 -0.159 RESID 6 (T): 1.369 -0.042 ----- 0.699 -1.288 -0.182 RESID 7 (S): 0.179 -0.154 ----- 0.248 0.088 0.278 RESID 8 (I): -0.506 0.494 ----- -0.562 1.392 -0.027 RESID 9 (H): 0.304 -0.030 ----- ----- 0.110 0.132 RESID 10 (I): 3.742 0.219 ----- ----- 0.998 -0.563 RESID 11 (E): 0.569 0.049 ----- -0.996 1.312 -0.084 RESID 12 (E): 3.030 0.138 ----- -1.359 1.354 -0.256 RESID 13 (Y): -1.064 0.020 ----- ----- 1.505 0.689 RESID 14 (E): -1.616 0.854 ----- -0.246 1.384 0.162 RESID 15 (S): -1.614 -0.185 ----- -0.855 0.622 0.681 RESID 16 (E): 1.452 0.199 ----- 0.225 -0.423 0.464 RESID 17 (A): -2.491 0.610 ----- -1.271 0.615 0.562 RESID 18 (R): 0.331 0.120 ----- 0.224 2.727 1.586 RESID 19 (D): -3.349 0.230 ----- 0.563 0.534 -0.177 RESID 20 (T): -1.684 0.653 ----- -0.316 2.764 -0.389 RESID 21 (K): ----- -0.235 ----- 1.189 0.602 ----- RESID 22 (L): -2.776 0.043 ----- -0.572 0.898 0.434 RESID 23 (G): -0.873 ----- ----- -0.793 ----- 0.038 RESID 24 (P): ----- 0.278 ----- 1.560 -1.826 ----- RESID 25 (E): -0.446 0.237 ----- -0.720 1.631 -0.597 RESID 26 (E): 0.940 0.261 ----- -0.957 2.923 0.569 RESID 27 (I): 5.452 0.736 ----- -1.015 -1.735 -0.129 RESID 28 (T): 4.749 -0.131 ----- -1.214 -2.429 -0.349 RESID 29 (R): -0.701 -0.536 ----- 0.605 0.454 -0.466 RESID 30 (D): 0.987 -0.102 ----- -0.563 -3.694 0.111 RESID 31 (I): 0.099 -0.396 ----- 0.923 3.425 -0.706 RESID 32 (P): ----- -0.251 ----- 0.510 -0.152 ----- RESID 33 (N): -1.909 -0.078 ----- 1.252 0.901 0.227 RESID 34 (V): -2.611 -0.019 ----- 0.794 0.454 -0.283 RESID 35 (G): 2.329 ----- ----- 0.218 ----- 0.282 RESID 36 (E): -1.653 -0.278 ----- 0.904 0.001 -0.266 RESID 37 (D): 0.900 -0.152 ----- 1.043 -0.540 0.485 RESID 38 (A): -0.711 0.075 ----- -0.927 -0.226 -0.562 RESID 39 (L): 4.639 -0.445 ----- 0.575 1.753 0.200 RESID 40 (R): -1.031 -0.062 ----- 1.546 0.183 -0.350 RESID 41 (N): -0.198 0.264 ----- 0.231 -0.198 0.828 RESID 42 (L): -3.550 0.236 ----- -2.083 0.515 -0.290 RESID 43 (D): -4.582 -0.269 ----- -0.685 -2.140 0.644 RESID 44 (D): -4.699 -0.159 ----- 0.239 -0.497 -0.502 RESID 45 (R): 0.672 0.116 ----- -1.281 0.633 0.208 RESID 46 (G): -4.339 ----- ----- 0.470 ----- -0.115 RESID 47 (V): 1.932 0.027 ----- 3.198 -0.444 0.621 RESID 48 (I): -0.176 0.102 ----- -1.512 2.488 -0.196 RESID 49 (R): -3.429 0.202 ----- 0.216 0.253 -0.012 RESID 50 (I): 1.142 -0.491 ----- 3.700 ----- 0.077 RESID 51 (G): 2.742 ----- ----- -0.424 ----- -0.404 RESID 52 (A): -0.767 -0.309 ----- 1.996 -1.413 -0.055 RESID 53 (E): -2.555 0.659 ----- ----- -0.086 -0.266 RESID 54 (V): -7.441 0.799 ----- -2.381 2.551 0.636 RESID 55 (K): -0.271 0.040 ----- -0.899 1.024 1.218 RESID 56 (D): -1.460 -0.631 ----- 1.096 -0.628 -0.221 RESID 57 (G): 0.243 ----- ----- 0.533 ----- 0.421 RESID 58 (D): 1.455 -0.176 ----- 0.797 -1.067 0.675 RESID 59 (L): -0.323 -0.733 ----- 2.635 1.457 0.047 RESID 60 (L): 2.057 0.554 ----- ----- 4.575 1.027 RESID 61 (V): -0.778 0.370 ----- 0.071 0.699 0.005 RESID 62 (G): 2.998 ----- ----- 0.820 ----- 1.212 RESID 63 (K): -0.432 0.655 ----- 1.016 0.111 0.893 RESID 64 (V): -7.874 0.647 ----- -1.798 1.741 0.498 RESID 65 (T): 1.147 -0.266 ----- 0.598 3.518 0.626 RESID 66 (P): ----- 0.083 ----- 1.159 0.436 ----- RESID 67 (K): 2.093 -0.117 ----- 1.185 0.257 0.613 RESID 68 (G): 1.778 ----- ----- 0.585 ----- 0.436 RESID 69 (V): -1.631 -0.015 ----- -1.049 -0.048 -0.275 RESID 70 (T): -0.516 -0.031 ----- -1.591 0.759 0.316 RESID 71 (E): 1.003 0.112 ----- -1.127 1.080 0.069 RESID 72 (L): 1.870 0.374 ----- -1.862 0.696 0.197 RESID 73 (T): 3.346 -0.038 ----- 0.666 -0.059 1.155 RESID 74 (A): 1.276 -0.153 ----- 0.782 -0.201 0.124 RESID 75 (E): -0.297 0.003 ----- 0.609 0.649 0.373 RESID 76 (E): 1.449 -0.161 ----- 0.074 1.471 0.290 RESID 77 (R): 0.494 -0.156 ----- -0.173 -0.188 1.006 RESID 78 (L): 1.016 -0.079 ----- -0.867 0.620 -0.101 RESID 79 (L): -1.248 0.250 ----- -0.797 0.601 -0.000 RESID 80 (H): -0.812 0.173 ----- -1.924 0.205 0.406 RESID 81 (A): 2.499 -0.045 ----- 0.208 0.376 -0.035 RESID 82 (I): -0.951 0.171 ----- -1.463 0.445 0.215 RESID 83 (F): 2.163 0.302 ----- -1.146 0.122 0.316 RESID 84 (G): 2.982 ----- ----- 0.189 ----- 0.308 RESID 85 (E): 3.814 0.034 ----- 2.132 -2.032 0.822 RESID 86 (K): -2.231 -0.139 ----- -0.408 0.221 -0.215 RESID 87 (A): -2.728 -0.279 ----- 1.311 -1.440 -0.134 RESID 88 (R): -0.788 -0.056 ----- 0.450 -0.130 -0.122 RESID 89 (E): 2.114 -0.022 ----- -0.276 -1.256 0.061 RESID 90 (V): -3.380 0.649 ----- -0.498 1.974 -0.004 RESID 91 (R): -3.111 0.137 ----- ----- 0.833 0.455 RESID 92 (D): -3.838 0.143 ----- ----- 0.801 0.014 RESID 93 (T): 8.459 0.114 ----- -0.803 -2.429 1.431 RESID 94 (S): 0.761 0.019 ----- 1.242 -0.222 0.791 RESID 95 (L): 7.143 0.251 ----- ----- 0.992 0.537 RESID 96 (R): 7.713 0.392 ----- -1.042 3.014 0.374 RESID 97 (V): -1.225 -1.242 ----- 2.166 -2.636 0.326 RESID 98 (P): ----- 0.102 ----- 0.102 0.886 ----- RESID 99 (H): -0.858 -0.070 ----- 1.133 0.581 0.317 RESID 100 (G): 0.874 ----- ----- 0.127 ----- 0.592 RESID 101 (G): -0.928 ----- ----- 0.444 ----- 0.599 RESID 102 (G): -2.569 ----- ----- 0.534 ----- 0.539 RESID 103 (G): 0.148 ----- ----- 2.573 ----- 0.530 RESID 104 (I): 3.858 0.652 ----- -1.846 -1.934 0.589 RESID 105 (I): -0.020 0.082 ----- -0.874 -0.543 0.640 RESID 106 (H): 6.222 -0.255 ----- 1.102 1.960 1.141 RESID 107 (D): -6.381 -0.038 ----- ----- -2.599 0.070 RESID 108 (V): 1.240 0.543 ----- 0.547 1.763 -0.072 RESID 109 (K): -1.434 0.048 ----- ----- 2.548 0.521 RESID 110 (V): -1.648 0.359 ----- ----- 0.100 0.024 RESID 111 (F): -1.166 0.144 ----- 0.282 0.959 0.497 RESID 112 (N): 2.424 0.416 ----- 0.856 0.670 1.916 RESID 113 (R): 4.791 0.022 ----- 0.591 0.474 0.123 RESID 114 (E): 1.086 -0.002 ----- -0.480 0.570 0.799 RESID 115 (D): -0.845 0.285 ----- -0.582 0.466 -0.545 RESID 116 (G): -0.850 ----- ----- 0.325 ----- 0.296 RESID 117 (D): -1.782 -0.053 ----- 2.247 -0.546 -0.549 RESID 118 (E): 0.502 -0.242 ----- 0.638 -1.228 0.092 RESID 119 (L): 2.409 0.070 ----- ----- 0.362 -0.255 RESID 120 (P): ----- ----- ----- ----- 1.106 ----- RESID 121 (P): ----- -0.055 ----- 0.158 0.543 ----- RESID 122 (G): 1.047 ----- ----- 0.704 ----- 0.113 RESID 123 (V): -0.593 -0.473 ----- 0.708 -0.727 0.425 RESID 124 (N): 4.388 0.005 ----- 1.652 -0.905 0.369 RESID 125 (Q): 2.910 0.576 ----- 0.848 0.795 0.190 RESID 126 (L): 2.902 0.251 ----- 0.500 1.776 0.686 RESID 127 (V): 1.722 0.500 ----- -0.260 -0.346 0.407 RESID 128 (R): 0.363 0.054 ----- 0.219 -0.257 0.499 RESID 129 (V): 2.013 0.157 ----- -0.282 1.814 0.901 RESID 130 (Y): 2.107 0.376 ----- -0.361 -1.003 -0.067 RESID 131 (I): 0.985 0.162 ----- ----- -1.076 0.567 RESID 132 (V): 2.459 -0.293 ----- 1.031 0.246 1.585 RESID 133 (Q): 1.680 0.130 ----- -0.322 2.195 0.883 RESID 134 (K): -1.385 0.641 ----- -0.297 0.451 0.149 RESID 135 (R): 1.791 0.341 ----- -0.729 1.882 0.231 RESID 136 (K): 2.455 0.328 ----- -0.233 0.138 0.172 RESID 137 (I): 5.994 0.209 ----- -0.566 0.122 0.231 RESID 138 (S): 1.126 0.027 ----- -0.431 1.087 0.132 RESID 139 (E): -2.189 -0.299 ----- 0.778 -0.614 -0.123 RESID 140 (G): 0.758 ----- ----- 0.604 ----- -0.281 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 130 Average Difference: -0.300 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 150 Average Difference: -0.070 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 123 Average Difference: -0.129 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 121 Average Difference: -0.369 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 130 Average Difference: -0.257 +/- 0.487 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (V): N 119.125 119.125 120.373 -1.248 RESID 4 (V): HA 4.070 4.070 4.070 -0.000 RESID 4 (V): CA 62.500 62.500 61.355 1.145 RESID 4 (V): CB 32.969 32.969 32.825 0.144 RESID 4 (V): H 7.998 7.998 7.520 0.478 RESID 5 (Y): N 122.640 122.640 124.825 -2.185 RESID 5 (Y): HA 4.674 4.674 4.854 -0.180 RESID 5 (Y): CA 58.281 58.281 56.603 1.677 RESID 5 (Y): CB 38.594 38.594 40.070 -1.476 RESID 5 (Y): H 8.305 8.305 8.190 0.115 RESID 6 (T): N 114.861 114.861 115.649 -0.788 RESID 6 (T): HA 4.548 4.548 4.278 0.270 RESID 6 (T): CA 61.796 61.796 61.816 -0.020 RESID 6 (T): CB 70.234 70.234 69.671 0.563 RESID 6 (T): H 8.003 8.003 8.480 -0.477 RESID 7 (S): N 118.140 118.140 115.861 2.279 RESID 7 (S): HA 4.600 4.600 4.504 0.096 RESID 7 (S): CA 57.578 57.578 57.474 0.104 RESID 7 (S): CB 64.609 64.609 64.226 0.383 RESID 7 (S): H 8.487 8.487 8.256 0.231 RESID 8 (I): N 121.375 121.375 121.257 0.118 RESID 8 (I): HA 4.627 4.627 4.088 0.539 RESID 8 (I): CA 60.390 60.390 60.514 -0.124 RESID 8 (I): CB 40.000 40.000 37.613 2.387 RESID 8 (I): H 8.139 8.139 8.206 -0.067 RESID 9 (H): N 125.734 125.734 122.769 2.965 RESID 9 (H): HA 4.768 4.768 4.954 -0.186 RESID 9 (H): CB 32.617 32.617 33.684 -1.067 RESID 9 (H): H 8.743 8.743 8.648 0.095 RESID 10 (I): N 125.875 125.875 120.993 4.882 RESID 10 (I): HA 4.806 4.806 4.915 -0.109 RESID 10 (I): CB 39.297 39.297 42.318 -3.021 RESID 10 (I): H 8.035 8.035 8.631 -0.596 RESID 11 (E): N 129.438 129.438 124.661 4.777 RESID 11 (E): HA 4.472 4.472 4.424 0.048 RESID 11 (E): CA 54.062 54.062 54.899 -0.837 RESID 11 (E): CB 32.617 32.617 31.363 1.254 RESID 11 (E): H 8.934 8.934 8.884 0.050 RESID 12 (E): N 123.983 123.983 120.432 3.551 RESID 12 (E): HA 4.752 4.752 4.568 0.184 RESID 12 (E): CA 54.062 54.062 55.190 -1.128 RESID 12 (E): CB 32.617 32.617 30.628 1.989 RESID 12 (E): H 8.192 8.192 8.323 -0.131 RESID 13 (Y): N 122.826 122.826 125.487 -2.661 RESID 13 (Y): HA 4.741 4.741 4.690 0.051 RESID 13 (Y): CB 42.812 42.812 41.729 1.083 RESID 13 (Y): H 8.926 8.926 8.023 0.903 RESID 14 (E): N 119.329 119.329 122.016 -2.687 RESID 14 (E): HA 5.647 5.647 4.770 0.877 RESID 14 (E): CA 54.765 54.765 55.171 -0.406 RESID 14 (E): CB 34.375 34.375 32.789 1.586 RESID 14 (E): H 8.716 8.716 8.668 0.048 RESID 15 (S): N 116.172 116.172 117.955 -1.783 RESID 15 (S): HA 4.616 4.616 4.787 -0.171 RESID 15 (S): CA 57.578 57.578 58.407 -0.829 RESID 15 (S): CB 66.015 66.015 65.134 0.881 RESID 15 (S): H 8.922 8.922 8.353 0.569 RESID 16 (E): N 125.172 125.172 124.928 0.244 RESID 16 (E): HA 5.082 5.082 4.933 0.149 RESID 16 (E): CA 54.062 54.062 53.955 0.107 RESID 16 (E): CB 32.969 32.969 33.863 -0.894 RESID 16 (E): H 8.587 8.587 8.302 0.285 RESID 17 (A): N 124.890 124.890 126.801 -1.911 RESID 17 (A): HA 4.969 4.969 4.351 0.618 RESID 17 (A): CA 50.547 50.547 51.882 -1.335 RESID 17 (A): CB 19.610 19.610 19.286 0.324 RESID 17 (A): H 9.000 9.000 8.244 0.756 RESID 18 (R): N 125.376 125.376 124.455 0.921 RESID 18 (R): HA 5.175 5.175 5.016 0.159 RESID 18 (R): CA 54.765 54.765 54.361 0.404 RESID 18 (R): CB 34.375 34.375 31.369 3.006 RESID 18 (R): H 9.624 9.624 7.988 1.636 RESID 19 (D): N 119.828 119.828 122.953 -3.125 RESID 19 (D): HA 4.685 4.685 4.565 0.120 RESID 19 (D): CA 55.117 55.117 54.229 0.888 RESID 19 (D): CB 41.406 41.406 41.135 0.271 RESID 19 (D): H 8.420 8.420 8.193 0.227 RESID 20 (T): N 112.948 112.948 114.759 -1.811 RESID 20 (T): HA 4.979 4.979 4.434 0.545 RESID 20 (T): CA 60.390 60.390 61.500 -1.110 RESID 20 (T): CB 73.046 73.046 70.559 2.487 RESID 20 (T): H 7.602 7.602 8.327 -0.725 RESID 21 (K): HA 4.146 4.146 4.333 -0.187 RESID 21 (K): CA 58.984 58.984 57.956 1.028 RESID 21 (K): CB 32.266 32.266 31.732 0.534 RESID 22 (L): N 117.346 117.346 120.375 -3.029 RESID 22 (L): HA 4.532 4.532 4.492 0.040 RESID 22 (L): CA 54.062 54.062 54.503 -0.441 RESID 22 (L): CB 42.812 42.812 41.564 1.248 RESID 22 (L): H 7.848 7.848 7.404 0.444 RESID 23 (G): N 108.437 108.437 109.705 -1.268 RESID 23 (G): CA 43.516 43.516 44.375 -0.859 RESID 23 (G): H 7.407 7.407 7.403 0.004 RESID 24 (P): HA 4.894 4.894 4.604 0.290 RESID 24 (P): CA 63.906 63.906 62.391 1.515 RESID 24 (P): CB 31.563 31.563 33.379 -1.816 RESID 25 (E): N 118.281 118.281 118.510 -0.229 RESID 25 (E): HA 4.621 4.621 4.392 0.229 RESID 25 (E): CA 56.523 56.523 57.274 -0.751 RESID 25 (E): CB 32.266 32.266 31.360 0.906 RESID 25 (E): H 8.341 8.341 8.989 -0.648 RESID 26 (E): N 119.406 119.406 119.083 0.323 RESID 26 (E): HA 4.710 4.710 4.472 0.238 RESID 26 (E): CA 54.765 54.765 55.816 -1.051 RESID 26 (E): CB 33.672 33.672 30.608 3.064 RESID 26 (E): H 8.336 8.336 7.854 0.482 RESID 27 (I): N 127.472 127.472 122.255 5.217 RESID 27 (I): HA 5.009 5.009 4.142 0.867 RESID 27 (I): CA 60.390 60.390 62.039 -1.649 RESID 27 (I): CB 37.187 37.187 38.489 -1.302 RESID 27 (I): H 8.405 8.405 8.487 -0.082 RESID 28 (T): N 124.387 124.387 121.547 2.840 RESID 28 (T): HA 4.492 4.492 4.625 -0.133 RESID 28 (T): CA 59.687 59.687 60.706 -1.019 RESID 28 (T): CB 68.125 68.125 71.014 -2.889 RESID 28 (T): H 8.191 8.191 8.369 -0.178 RESID 29 (R): N 120.568 120.568 120.687 -0.119 RESID 29 (R): HA 4.202 4.202 4.697 -0.495 RESID 29 (R): CA 55.468 55.468 54.886 0.581 RESID 29 (R): CB 32.266 32.266 31.419 0.846 RESID 29 (R): H 7.995 7.995 8.374 -0.379 RESID 30 (D): N 123.906 123.906 123.566 0.340 RESID 30 (D): HA 4.619 4.619 4.695 -0.076 RESID 30 (D): CA 53.359 53.359 53.791 -0.432 RESID 30 (D): CB 38.594 38.594 42.230 -3.636 RESID 30 (D): H 8.784 8.784 8.628 0.156 RESID 31 (I): N 123.422 123.422 123.295 0.127 RESID 31 (I): HA 4.063 4.063 4.462 -0.399 RESID 31 (I): CA 57.578 57.578 56.649 0.929 RESID 31 (I): CB 40.703 40.703 37.413 3.290 RESID 31 (I): H 7.404 7.404 8.109 -0.705 RESID 32 (P): HA 4.273 4.273 4.528 -0.255 RESID 32 (P): CA 63.554 63.554 62.715 0.839 RESID 32 (P): CB 32.266 32.266 32.622 -0.356 RESID 33 (N): N 114.027 114.027 113.426 0.601 RESID 33 (N): HA 4.269 4.269 4.360 -0.091 RESID 33 (N): CA 55.117 55.117 53.773 1.344 RESID 33 (N): CB 37.891 37.891 36.799 1.092 RESID 33 (N): H 8.880 8.880 8.562 0.319 RESID 34 (V): N 117.111 117.111 118.682 -1.571 RESID 34 (V): HA 4.249 4.249 4.258 -0.009 RESID 34 (V): CA 62.148 62.148 61.211 0.937 RESID 34 (V): CB 33.672 33.672 33.536 0.136 RESID 34 (V): H 7.328 7.328 7.603 -0.275 RESID 35 (G): N 113.600 113.600 111.167 2.433 RESID 35 (G): CA 44.219 44.219 44.397 -0.178 RESID 35 (G): H 8.653 8.653 8.410 0.243 RESID 36 (E): N 118.562 118.562 122.756 -4.194 RESID 36 (E): HA 3.888 3.888 3.966 -0.078 RESID 36 (E): CA 59.687 59.687 59.354 0.333 RESID 36 (E): CB 29.453 29.453 29.710 -0.257 RESID 36 (E): H 8.457 8.457 8.896 -0.439 RESID 37 (D): N 118.140 118.140 119.382 -1.242 RESID 37 (D): HA 4.335 4.335 4.496 -0.161 RESID 37 (D): CA 56.875 56.875 56.748 0.126 RESID 37 (D): CB 40.000 40.000 40.247 -0.247 RESID 37 (D): H 8.728 8.728 8.611 0.117 RESID 38 (A): N 120.752 120.752 120.470 0.282 RESID 38 (A): HA 4.288 4.288 4.208 0.080 RESID 38 (A): CA 53.359 53.359 54.167 -0.808 RESID 38 (A): CB 18.555 18.555 18.957 -0.402 RESID 38 (A): H 7.642 7.642 7.592 0.050 RESID 39 (L): N 117.015 117.015 111.721 5.294 RESID 39 (L): HA 4.295 4.295 4.753 -0.458 RESID 39 (L): CA 54.765 54.765 53.923 0.842 RESID 39 (L): CB 43.164 43.164 41.714 1.450 RESID 39 (L): H 7.446 7.446 7.143 0.303 RESID 40 (R): N 118.017 118.017 119.092 -1.075 RESID 40 (R): HA 4.064 4.064 4.125 -0.061 RESID 40 (R): CA 59.687 59.687 58.211 1.476 RESID 40 (R): CB 30.508 30.508 30.312 0.195 RESID 40 (R): H 7.079 7.079 7.660 -0.581 RESID 41 (N): N 115.439 115.439 116.469 -1.030 RESID 41 (N): HA 4.996 4.996 4.724 0.272 RESID 41 (N): CA 53.359 53.359 52.844 0.515 RESID 41 (N): CB 39.297 39.297 39.111 0.186 RESID 41 (N): H 9.057 9.057 8.361 0.696 RESID 42 (L): N 118.703 118.703 121.828 -3.125 RESID 42 (L): HA 4.403 4.403 4.180 0.223 RESID 42 (L): CA 54.062 54.062 56.296 -2.234 RESID 42 (L): CB 42.812 42.812 42.361 0.451 RESID 42 (L): H 7.719 7.719 7.947 -0.228 RESID 43 (D): N 122.791 122.791 125.265 -2.474 RESID 43 (D): HA 4.481 4.481 4.762 -0.281 RESID 43 (D): CA 52.656 52.656 53.155 -0.499 RESID 43 (D): CB 39.648 39.648 43.318 -3.670 RESID 43 (D): H 8.933 8.933 7.987 0.946 RESID 44 (D): N 114.917 114.917 119.510 -4.593 RESID 44 (D): HA 4.278 4.278 4.449 -0.171 RESID 44 (D): CA 56.875 56.875 56.211 0.664 RESID 44 (D): CB 40.000 40.000 40.569 -0.569 RESID 44 (D): H 8.281 8.281 8.761 -0.480 RESID 45 (R): N 118.140 118.140 116.370 1.770 RESID 45 (R): HA 4.366 4.366 4.317 0.049 RESID 45 (R): CA 55.117 55.117 56.252 -1.135 RESID 45 (R): CB 30.859 30.859 30.169 0.690 RESID 45 (R): H 8.500 8.500 8.228 0.272 RESID 46 (G): N 101.828 101.828 107.350 -5.522 RESID 46 (G): CA 45.273 45.273 44.996 0.277 RESID 46 (G): H 7.680 7.680 7.897 -0.217 RESID 47 (V): N 119.955 119.955 119.493 0.462 RESID 47 (V): HA 4.406 4.406 4.337 0.069 RESID 47 (V): CA 61.796 61.796 59.670 2.126 RESID 47 (V): CB 33.672 33.672 33.188 0.484 RESID 47 (V): H 8.007 8.007 7.355 0.652 RESID 48 (I): N 128.406 128.406 126.430 1.976 RESID 48 (I): HA 4.202 4.202 3.964 0.238 RESID 48 (I): CA 59.687 59.687 60.971 -1.284 RESID 48 (I): CB 38.945 38.945 36.368 2.577 RESID 48 (I): H 8.145 8.145 8.229 -0.084 RESID 49 (R): N 123.765 123.765 126.423 -2.658 RESID 49 (R): HA 4.328 4.328 4.250 0.078 RESID 49 (R): CA 56.875 56.875 56.102 0.773 RESID 49 (R): CB 31.563 31.563 31.477 0.086 RESID 49 (R): H 7.447 7.447 8.189 -0.742 RESID 50 (I): N 121.094 121.094 120.618 0.476 RESID 50 (I): HA 3.414 3.414 3.731 -0.317 RESID 50 (I): CA 64.609 64.609 61.651 2.958 RESID 50 (I): H 8.284 8.284 8.182 0.102 RESID 51 (G): N 115.791 115.791 113.218 2.573 RESID 51 (G): CA 44.922 44.922 45.187 -0.265 RESID 51 (G): H 8.679 8.679 8.883 -0.204 RESID 52 (A): N 122.065 122.065 122.936 -0.871 RESID 52 (A): HA 4.246 4.246 4.590 -0.344 RESID 52 (A): CA 52.656 52.656 50.761 1.895 RESID 52 (A): CB 18.906 18.906 20.401 -1.495 RESID 52 (A): H 7.496 7.496 7.539 -0.043 RESID 53 (E): N 121.468 121.468 122.485 -1.017 RESID 53 (E): HA 4.892 4.892 4.192 0.700 RESID 53 (E): CB 30.508 30.508 30.413 0.095 RESID 53 (E): H 8.427 8.427 8.589 -0.162 RESID 54 (V): N 117.437 117.437 124.890 -7.453 RESID 54 (V): HA 4.979 4.979 4.124 0.855 RESID 54 (V): CA 58.632 58.632 60.796 -2.164 RESID 54 (V): CB 35.781 35.781 33.094 2.687 RESID 54 (V): H 9.002 9.002 8.085 0.917 RESID 55 (K): N 123.906 123.906 123.659 0.247 RESID 55 (K): HA 4.698 4.698 4.579 0.119 RESID 55 (K): CA 53.359 53.359 54.631 -1.272 RESID 55 (K): CB 35.781 35.781 34.822 0.959 RESID 55 (K): H 9.244 9.244 7.847 1.397 RESID 56 (D): N 118.562 118.562 121.012 -2.450 RESID 56 (D): HA 3.764 3.764 4.455 -0.691 RESID 56 (D): CA 56.172 56.172 54.853 1.319 RESID 56 (D): CB 40.000 40.000 40.183 -0.183 RESID 56 (D): H 8.176 8.176 8.566 -0.390 RESID 57 (G): N 112.515 112.515 110.460 2.055 RESID 57 (G): CA 45.625 45.625 45.304 0.321 RESID 57 (G): H 8.841 8.841 8.847 -0.006 RESID 58 (D): N 121.375 121.375 122.576 -1.201 RESID 58 (D): HA 4.532 4.532 4.953 -0.421 RESID 58 (D): CA 54.765 54.765 52.734 2.031 RESID 58 (D): CB 41.055 41.055 39.950 1.105 RESID 58 (D): H 8.209 8.209 7.774 0.435 RESID 59 (L): N 119.828 119.828 121.684 -1.856 RESID 59 (L): HA 3.976 3.976 4.143 -0.167 RESID 59 (L): CA 56.875 56.875 55.472 1.403 RESID 59 (L): CB 44.219 44.219 42.597 1.621 RESID 59 (L): H 8.570 8.570 7.992 0.578 RESID 60 (L): N 116.594 116.594 113.103 3.491 RESID 60 (L): HA 4.518 4.518 3.976 0.542 RESID 60 (L): CB 44.922 44.922 40.184 4.738 RESID 60 (L): H 8.816 8.816 7.857 0.959 RESID 61 (V): N 115.656 115.656 117.432 -1.776 RESID 61 (V): HA 4.618 4.618 4.209 0.409 RESID 61 (V): CA 61.093 61.093 61.099 -0.006 RESID 61 (V): CB 36.484 36.484 35.374 1.109 RESID 61 (V): H 7.322 7.322 7.419 -0.097 RESID 62 (G): N 117.191 117.191 113.124 4.067 RESID 62 (G): CA 45.625 45.625 44.538 1.087 RESID 62 (G): H 9.563 9.563 8.478 1.085 RESID 63 (K): N 127.584 127.584 127.917 -0.333 RESID 63 (K): HA 5.328 5.328 4.674 0.654 RESID 63 (K): CA 56.172 56.172 55.512 0.660 RESID 63 (K): CB 35.078 35.078 35.165 -0.087 RESID 63 (K): H 8.712 8.712 8.550 0.162 RESID 64 (V): N 114.383 114.383 122.338 -7.955 RESID 64 (V): HA 5.523 5.523 5.124 0.399 RESID 64 (V): CA 57.578 57.578 60.385 -2.807 RESID 64 (V): CB 35.781 35.781 34.522 1.259 RESID 64 (V): H 8.481 8.481 7.904 0.577 RESID 65 (T): N 118.431 118.431 116.713 1.718 RESID 65 (T): HA 4.602 4.602 4.920 -0.318 RESID 65 (T): CA 59.687 59.687 58.741 0.946 RESID 65 (T): CB 72.343 72.343 69.099 3.244 RESID 65 (T): H 8.637 8.637 8.048 0.589 RESID 66 (P): HA 4.557 4.557 4.476 0.081 RESID 66 (P): CA 63.906 63.906 62.791 1.115 RESID 66 (P): CB 32.969 32.969 32.547 0.422 RESID 67 (K): N 122.359 122.359 120.581 1.778 RESID 67 (K): HA 4.391 4.391 4.582 -0.191 RESID 67 (K): CA 56.172 56.172 55.041 1.131 RESID 67 (K): CB 35.078 35.078 35.144 -0.066 RESID 67 (K): H 8.371 8.371 7.883 0.488 RESID 68 (G): N 109.563 109.563 107.377 2.186 RESID 68 (G): CA 44.922 44.922 44.023 0.899 RESID 68 (G): H 8.583 8.583 8.159 0.424 RESID 69 (V): N 118.378 118.378 114.719 3.659 RESID 69 (V): HA 4.032 4.032 4.167 -0.135 RESID 69 (V): CA 63.203 63.203 64.655 -1.452 RESID 69 (V): CB 32.266 32.266 31.998 0.268 RESID 69 (V): H 8.235 8.235 8.371 -0.136 RESID 70 (T): N 114.484 114.484 111.860 2.624 RESID 70 (T): HA 4.281 4.281 4.427 -0.146 RESID 70 (T): CA 62.500 62.500 61.887 0.613 RESID 70 (T): CB 69.531 69.531 68.512 1.019 RESID 70 (T): H 8.085 8.085 7.848 0.237 RESID 71 (E): N 121.656 121.656 121.007 0.649 RESID 71 (E): HA 4.325 4.325 4.419 -0.094 RESID 71 (E): CA 56.172 56.172 56.653 -0.480 RESID 71 (E): CB 30.859 30.859 30.115 0.744 RESID 71 (E): H 8.175 8.175 8.075 0.100 RESID 72 (L): N 122.219 122.219 120.537 1.682 RESID 72 (L): HA 4.534 4.534 4.167 0.367 RESID 72 (L): CA 54.765 54.765 56.310 -1.545 RESID 72 (L): CB 42.812 42.812 42.404 0.408 RESID 72 (L): H 7.770 7.770 7.799 -0.029 RESID 73 (T): N 114.407 114.407 113.079 1.328 RESID 73 (T): HA 4.405 4.405 4.439 -0.034 RESID 73 (T): CA 61.093 61.093 60.585 0.508 RESID 73 (T): CB 70.937 70.937 70.821 0.116 RESID 73 (T): H 8.869 8.869 7.856 1.013 RESID 74 (A): N 123.782 123.782 122.776 1.006 RESID 74 (A): HA 4.026 4.026 4.205 -0.179 RESID 74 (A): CA 55.468 55.468 54.721 0.746 RESID 74 (A): CB 18.203 18.203 18.692 -0.489 RESID 74 (A): H 8.831 8.831 8.721 0.110 RESID 75 (E): N 117.578 117.578 118.405 -0.827 RESID 75 (E): HA 4.043 4.043 4.018 0.025 RESID 75 (E): CA 59.687 59.687 59.283 0.404 RESID 75 (E): CB 29.453 29.453 29.349 0.104 RESID 75 (E): H 8.637 8.637 8.016 0.621 RESID 76 (E): N 120.042 120.042 118.462 1.580 RESID 76 (E): HA 4.010 4.010 4.164 -0.154 RESID 76 (E): CA 58.281 58.281 58.321 -0.040 RESID 76 (E): CB 30.859 30.859 29.052 1.807 RESID 76 (E): H 7.847 7.847 7.593 0.254 RESID 77 (R): N 119.687 119.687 118.557 1.130 RESID 77 (R): HA 3.975 3.975 4.013 -0.038 RESID 77 (R): CA 58.984 58.984 59.389 -0.405 RESID 77 (R): CB 30.156 30.156 30.292 -0.136 RESID 77 (R): H 8.452 8.452 7.393 1.059 RESID 78 (L): N 120.250 120.250 116.385 3.865 RESID 78 (L): HA 4.210 4.210 4.423 -0.213 RESID 78 (L): CA 56.875 56.875 57.096 -0.221 RESID 78 (L): CB 42.109 42.109 41.753 0.356 RESID 78 (L): H 7.685 7.685 7.474 0.211 RESID 79 (L): N 119.265 119.265 121.205 -1.940 RESID 79 (L): HA 4.208 4.208 4.019 0.189 RESID 79 (L): CA 56.875 56.875 57.636 -0.761 RESID 79 (L): CB 42.109 42.109 41.462 0.648 RESID 79 (L): H 7.679 7.679 7.811 -0.132 RESID 80 (H): N 118.348 118.348 119.605 -1.257 RESID 80 (H): HA 4.422 4.422 4.243 0.179 RESID 80 (H): CA 57.578 57.578 59.897 -2.319 RESID 80 (H): CB 30.156 30.156 29.581 0.575 RESID 80 (H): H 8.127 8.127 7.960 0.167 RESID 81 (A): N 122.359 122.359 121.217 1.142 RESID 81 (A): HA 4.204 4.204 4.132 0.072 RESID 81 (A): CA 54.062 54.062 54.536 -0.474 RESID 81 (A): CB 18.906 18.906 18.170 0.736 RESID 81 (A): H 7.908 7.908 7.865 0.043 RESID 82 (I): N 117.705 117.705 117.867 -0.162 RESID 82 (I): HA 3.972 3.972 3.883 0.089 RESID 82 (I): CA 62.500 62.500 62.700 -0.200 RESID 82 (I): CB 38.594 38.594 37.325 1.269 RESID 82 (I): H 7.780 7.780 7.171 0.609 RESID 83 (F): N 120.528 120.528 118.921 1.607 RESID 83 (F): HA 4.633 4.633 4.305 0.328 RESID 83 (F): CA 58.281 58.281 59.493 -1.212 RESID 83 (F): CB 40.000 40.000 40.003 -0.003 RESID 83 (F): H 8.227 8.227 8.191 0.036 RESID 84 (G): N 110.328 110.328 107.013 3.315 RESID 84 (G): CA 45.625 45.625 45.154 0.471 RESID 84 (G): H 8.157 8.157 8.058 0.099 RESID 85 (E): N 120.975 120.975 115.320 5.655 RESID 85 (E): HA 4.234 4.234 4.344 -0.110 RESID 85 (E): CA 57.226 57.226 54.617 2.609 RESID 85 (E): CB 30.156 30.156 31.391 -1.235 RESID 85 (E): H 8.374 8.374 7.525 0.849 RESID 86 (K): N 121.202 121.202 119.838 1.364 RESID 86 (K): HA 4.291 4.291 4.638 -0.347 RESID 86 (K): CA 56.172 56.172 56.161 0.011 RESID 86 (K): CB 32.969 32.969 32.952 0.018 RESID 86 (K): H 8.230 8.230 8.370 -0.140 RESID 87 (A): N 124.596 124.596 126.251 -1.655 RESID 87 (A): HA 4.236 4.236 4.530 -0.294 RESID 87 (A): CA 52.656 52.656 51.429 1.227 RESID 87 (A): CB 19.610 19.610 20.737 -1.127 RESID 87 (A): H 8.179 8.179 8.260 -0.081 RESID 88 (R): N 120.688 120.688 122.162 -1.474 RESID 88 (R): HA 4.344 4.344 4.412 -0.068 RESID 88 (R): CA 56.172 56.172 55.654 0.519 RESID 88 (R): CB 30.859 30.859 30.924 -0.065 RESID 88 (R): H 8.274 8.274 8.375 -0.101 RESID 89 (E): N 124.469 124.469 122.305 2.164 RESID 89 (E): HA 4.575 4.575 4.610 -0.035 RESID 89 (E): CA 55.468 55.468 55.417 0.051 RESID 89 (E): CB 30.156 30.156 31.520 -1.364 RESID 89 (E): H 8.632 8.632 8.498 0.134 RESID 90 (V): N 114.440 114.440 117.031 -2.591 RESID 90 (V): HA 5.047 5.047 4.489 0.558 RESID 90 (V): CA 58.984 58.984 59.645 -0.661 RESID 90 (V): CB 36.484 36.484 34.476 2.008 RESID 90 (V): H 8.246 8.246 8.392 -0.146 RESID 91 (R): N 118.602 118.602 120.563 -1.961 RESID 91 (R): HA 4.771 4.771 4.608 0.163 RESID 91 (R): CB 33.672 33.672 32.908 0.764 RESID 91 (R): H 9.062 9.062 8.287 0.774 RESID 92 (D): N 121.656 121.656 123.565 -1.909 RESID 92 (D): HA 4.754 4.754 4.709 0.045 RESID 92 (D): CB 41.406 41.406 39.936 1.470 RESID 92 (D): H 8.770 8.770 8.666 0.104 RESID 93 (T): N 124.654 124.654 112.437 12.217 RESID 93 (T): HA 4.586 4.586 4.398 0.188 RESID 93 (T): CA 60.390 60.390 61.447 -1.056 RESID 93 (T): CB 66.718 66.718 69.388 -2.670 RESID 93 (T): H 9.253 9.253 8.071 1.182 RESID 94 (S): N 117.437 117.437 116.711 0.726 RESID 94 (S): HA 4.455 4.455 4.507 -0.052 RESID 94 (S): CA 60.390 60.390 58.907 1.483 RESID 94 (S): CB 63.906 63.906 64.158 -0.252 RESID 94 (S): H 8.564 8.564 7.532 1.032 RESID 95 (L): N 125.594 125.594 119.327 6.267 RESID 95 (L): HA 4.684 4.684 4.576 0.108 RESID 95 (L): CB 43.516 43.516 42.826 0.690 RESID 95 (L): H 8.964 8.964 8.354 0.610 RESID 96 (R): N 128.669 128.669 122.259 6.410 RESID 96 (R): HA 5.061 5.061 4.441 0.620 RESID 96 (R): CA 54.062 54.062 55.350 -1.288 RESID 96 (R): CB 34.375 34.375 30.680 3.696 RESID 96 (R): H 8.709 8.709 8.414 0.295 RESID 97 (V): N 121.375 121.375 128.137 -6.762 RESID 97 (V): HA 3.386 3.386 4.314 -0.928 RESID 97 (V): CA 61.093 61.093 59.327 1.766 RESID 97 (V): CB 32.266 32.266 33.356 -1.090 RESID 97 (V): H 8.745 8.745 8.506 0.239 RESID 98 (P): HA 4.543 4.543 4.615 -0.072 RESID 98 (P): CA 62.500 62.500 62.490 0.010 RESID 98 (P): CB 32.969 32.969 32.588 0.381 RESID 99 (H): N 118.140 118.140 116.485 1.655 RESID 99 (H): HA 4.272 4.272 4.495 -0.223 RESID 99 (H): CA 58.281 58.281 56.706 1.575 RESID 99 (H): CB 30.156 30.156 29.686 0.470 RESID 99 (H): H 8.368 8.368 8.479 -0.111 RESID 100 (G): N 116.101 116.101 114.538 1.563 RESID 100 (G): CA 45.625 45.625 45.319 0.305 RESID 100 (G): H 9.411 9.411 8.927 0.484 RESID 101 (G): N 108.798 108.798 109.691 -0.893 RESID 101 (G): CA 45.625 45.625 45.638 -0.013 RESID 101 (G): H 8.399 8.399 7.867 0.532 RESID 102 (G): N 105.967 105.967 109.505 -3.538 RESID 102 (G): CA 45.625 45.625 45.569 0.056 RESID 102 (G): H 8.310 8.310 8.305 0.005 RESID 103 (G): N 107.574 107.574 107.221 0.353 RESID 103 (G): CA 46.328 46.328 43.626 2.702 RESID 103 (G): H 8.075 8.075 7.592 0.483 RESID 104 (I): N 122.219 122.219 118.600 3.619 RESID 104 (I): HA 5.075 5.075 4.416 0.659 RESID 104 (I): CA 58.281 58.281 60.205 -1.924 RESID 104 (I): CB 40.703 40.703 42.427 -1.724 RESID 104 (I): H 8.269 8.269 7.693 0.576 RESID 105 (I): N 124.237 124.237 125.225 -0.988 RESID 105 (I): HA 4.312 4.312 4.253 0.059 RESID 105 (I): CA 60.390 60.390 61.262 -0.872 RESID 105 (I): CB 34.375 34.375 35.119 -0.744 RESID 105 (I): H 8.965 8.965 8.495 0.470 RESID 106 (H): N 135.053 135.053 128.071 6.982 RESID 106 (H): HA 4.506 4.506 4.636 -0.130 RESID 106 (H): CA 57.578 57.578 56.271 1.307 RESID 106 (H): CB 33.672 33.672 31.936 1.736 RESID 106 (H): H 9.604 9.604 8.406 1.198 RESID 107 (D): N 112.528 112.528 118.895 -6.367 RESID 107 (D): HA 4.707 4.707 4.750 -0.043 RESID 107 (D): CB 42.812 42.812 45.314 -2.502 RESID 107 (D): H 7.930 7.930 7.753 0.177 RESID 108 (V): N 121.656 121.656 119.946 1.710 RESID 108 (V): HA 5.028 5.028 4.435 0.593 RESID 108 (V): CA 61.796 61.796 61.591 0.205 RESID 108 (V): CB 36.484 36.484 35.071 1.413 RESID 108 (V): H 8.325 8.325 8.321 0.004 RESID 109 (K): N 126.798 126.798 128.522 -1.724 RESID 109 (K): HA 4.676 4.676 4.607 0.069 RESID 109 (K): CB 37.187 37.187 34.382 2.805 RESID 109 (K): H 9.417 9.417 8.231 1.186 RESID 110 (V): N 121.892 121.892 123.764 -1.872 RESID 110 (V): HA 4.676 4.676 4.288 0.388 RESID 110 (V): CB 33.672 33.672 34.295 -0.623 RESID 110 (V): H 8.206 8.206 8.230 -0.024 RESID 111 (F): N 126.578 126.578 127.662 -1.084 RESID 111 (F): HA 4.995 4.995 4.828 0.167 RESID 111 (F): CA 56.172 56.172 55.790 0.382 RESID 111 (F): CB 42.109 42.109 41.425 0.684 RESID 111 (F): H 9.459 9.459 8.997 0.462 RESID 112 (N): N 121.797 121.797 119.664 2.133 RESID 112 (N): HA 5.425 5.425 5.011 0.414 RESID 112 (N): CA 52.656 52.656 52.028 0.628 RESID 112 (N): CB 42.109 42.109 41.709 0.400 RESID 112 (N): H 10.663 10.663 8.765 1.898 RESID 113 (R): N 130.516 130.516 126.483 4.033 RESID 113 (R): HA 4.435 4.435 4.285 0.150 RESID 113 (R): CA 59.687 59.687 59.101 0.586 RESID 113 (R): CB 30.859 30.859 30.457 0.402 RESID 113 (R): H 9.138 9.138 9.007 0.131 RESID 114 (E): N 119.008 119.008 118.993 0.015 RESID 114 (E): HA 4.142 4.142 4.116 0.026 RESID 114 (E): CA 58.281 58.281 58.952 -0.671 RESID 114 (E): CB 29.453 29.453 29.089 0.364 RESID 114 (E): H 8.924 8.924 7.966 0.958 RESID 115 (D): N 116.593 116.593 117.283 -0.690 RESID 115 (D): HA 4.869 4.869 4.578 0.291 RESID 115 (D): CA 54.062 54.062 54.094 -0.032 RESID 115 (D): CB 42.109 42.109 41.563 0.546 RESID 115 (D): H 7.356 7.356 7.662 -0.306 RESID 116 (G): N 106.689 106.689 107.994 -1.305 RESID 116 (G): CA 44.922 44.922 44.609 0.313 RESID 116 (G): H 7.918 7.918 7.803 0.115 RESID 117 (D): N 119.329 119.329 121.731 -2.402 RESID 117 (D): HA 4.632 4.632 4.701 -0.069 RESID 117 (D): CA 55.468 55.468 53.981 1.486 RESID 117 (D): CB 41.406 41.406 41.853 -0.447 RESID 117 (D): H 7.220 7.220 7.821 -0.601 RESID 118 (E): N 123.484 123.484 124.423 -0.939 RESID 118 (E): HA 4.240 4.240 4.348 -0.108 RESID 118 (E): CA 56.875 56.875 56.991 -0.116 RESID 118 (E): CB 29.453 29.453 30.631 -1.178 RESID 118 (E): H 8.626 8.626 8.552 0.074 RESID 119 (L): N 129.139 129.139 125.767 3.372 RESID 119 (L): HA 4.759 4.759 4.803 -0.044 RESID 119 (L): CB 44.219 44.219 44.189 0.030 RESID 119 (L): H 8.106 8.106 8.261 -0.155 RESID 120 (P): CB 31.914 31.914 31.139 0.775 RESID 121 (P): HA 4.269 4.269 4.335 -0.066 RESID 121 (P): CA 63.906 63.906 63.641 0.265 RESID 121 (P): CB 31.563 31.563 31.164 0.399 RESID 122 (G): N 112.656 112.656 111.197 1.459 RESID 122 (G): CA 45.625 45.625 44.967 0.658 RESID 122 (G): H 8.827 8.827 8.755 0.072 RESID 123 (V): N 119.406 119.406 119.140 0.266 RESID 123 (V): HA 4.017 4.017 4.724 -0.707 RESID 123 (V): CA 62.851 62.851 60.699 2.152 RESID 123 (V): CB 32.266 32.266 34.544 -2.278 RESID 123 (V): H 7.845 7.845 7.355 0.490 RESID 124 (N): N 124.609 124.609 122.007 2.602 RESID 124 (N): HA 4.877 4.877 5.018 -0.141 RESID 124 (N): CA 54.765 54.765 53.579 1.186 RESID 124 (N): CB 40.000 40.000 41.298 -1.298 RESID 124 (N): H 9.206 9.206 8.638 0.568 RESID 125 (Q): N 117.959 117.959 115.483 2.476 RESID 125 (Q): HA 5.234 5.234 4.646 0.588 RESID 125 (Q): CA 56.172 56.172 55.317 0.855 RESID 125 (Q): CB 33.672 33.672 33.209 0.463 RESID 125 (Q): H 7.756 7.756 7.612 0.144 RESID 126 (L): N 125.559 125.559 122.081 3.478 RESID 126 (L): HA 5.261 5.261 5.056 0.205 RESID 126 (L): CA 54.765 54.765 54.575 0.190 RESID 126 (L): CB 47.734 47.734 46.339 1.395 RESID 126 (L): H 8.866 8.866 8.299 0.567 RESID 127 (V): N 126.578 126.578 125.507 1.071 RESID 127 (V): HA 5.127 5.127 4.801 0.326 RESID 127 (V): CA 60.390 60.390 59.895 0.495 RESID 127 (V): CB 35.078 35.078 35.734 -0.656 RESID 127 (V): H 9.367 9.367 9.073 0.294 RESID 128 (R): N 126.578 126.578 125.461 1.117 RESID 128 (R): HA 5.259 5.259 5.242 0.017 RESID 128 (R): CA 54.765 54.765 53.869 0.896 RESID 128 (R): CB 33.672 33.672 34.860 -1.188 RESID 128 (R): H 9.502 9.502 8.909 0.593 RESID 129 (V): N 123.977 123.977 119.057 4.920 RESID 129 (V): HA 4.489 4.489 4.469 0.020 RESID 129 (V): CA 61.093 61.093 61.381 -0.288 RESID 129 (V): CB 35.078 35.078 34.976 0.102 RESID 129 (V): H 9.051 9.051 8.135 0.916 RESID 130 (Y): N 124.673 124.673 123.045 1.628 RESID 130 (Y): HA 5.419 5.419 5.073 0.346 RESID 130 (Y): CA 56.172 56.172 56.531 -0.359 RESID 130 (Y): CB 39.297 39.297 40.666 -1.369 RESID 130 (Y): H 8.650 8.650 8.518 0.132 RESID 131 (I): N 125.227 125.227 123.626 1.601 RESID 131 (I): HA 4.869 4.869 4.678 0.191 RESID 131 (I): CB 40.000 40.000 41.230 -1.230 RESID 131 (I): H 9.509 9.509 8.916 0.593 RESID 132 (V): N 126.859 126.859 124.690 2.169 RESID 132 (V): HA 4.729 4.729 4.737 -0.008 RESID 132 (V): CA 61.093 61.093 61.022 0.071 RESID 132 (V): CB 33.672 33.672 32.326 1.346 RESID 132 (V): H 9.606 9.606 8.045 1.561 RESID 133 (Q): N 128.406 128.406 127.429 0.977 RESID 133 (Q): HA 4.751 4.751 4.398 0.353 RESID 133 (Q): CA 54.765 54.765 55.218 -0.453 RESID 133 (Q): CB 31.563 31.563 29.398 2.164 RESID 133 (Q): H 9.153 9.153 8.786 0.367 RESID 134 (K): N 122.929 122.929 124.291 -1.362 RESID 134 (K): HA 4.725 4.725 4.523 0.202 RESID 134 (K): CA 56.172 56.172 55.592 0.580 RESID 134 (K): CB 33.320 33.320 33.277 0.043 RESID 134 (K): H 8.561 8.561 8.187 0.374 RESID 135 (R): N 123.484 123.484 122.940 0.544 RESID 135 (R): HA 4.503 4.503 4.153 0.350 RESID 135 (R): CA 55.468 55.468 55.938 -0.470 RESID 135 (R): CB 32.266 32.266 31.153 1.113 RESID 135 (R): H 8.596 8.596 8.520 0.076 RESID 136 (K): N 123.906 123.906 121.823 2.083 RESID 136 (K): HA 4.467 4.467 4.127 0.340 RESID 136 (K): CA 56.172 56.172 56.246 -0.074 RESID 136 (K): CB 32.969 32.969 32.573 0.396 RESID 136 (K): H 8.608 8.608 8.165 0.443 RESID 137 (I): N 123.571 123.571 117.090 6.481 RESID 137 (I): HA 4.184 4.184 4.037 0.147 RESID 137 (I): CA 61.093 61.093 61.815 -0.722 RESID 137 (I): CB 38.594 38.594 38.315 0.279 RESID 137 (I): H 8.353 8.353 8.024 0.329 RESID 138 (S): N 119.547 119.547 117.963 1.584 RESID 138 (S): HA 4.503 4.503 4.311 0.192 RESID 138 (S): CA 58.281 58.281 59.286 -1.005 RESID 138 (S): CB 63.906 63.906 63.482 0.424 RESID 138 (S): H 8.410 8.410 8.142 0.268 RESID 139 (E): N 123.281 123.281 126.907 -3.626 RESID 139 (E): HA 4.307 4.307 4.324 -0.017 RESID 139 (E): CA 56.875 56.875 57.130 -0.255 RESID 139 (E): CB 30.156 30.156 29.790 0.366 RESID 139 (E): H 8.489 8.489 8.913 -0.424 RESID 140 (G): N 109.792 109.792 108.917 0.875 RESID 140 (G): CA 45.625 45.625 44.927 0.698 RESID 140 (G): H 8.418 8.418 8.516 -0.098 N HA C CA CB H RESID 5 (Y): -2.185 -0.180 ----- 1.677 -1.476 0.115 RESID 6 (T): -0.788 0.270 ----- -0.020 0.563 -0.477 RESID 7 (S): 2.279 0.096 ----- 0.104 0.383 0.231 RESID 8 (I): 0.118 0.539 ----- -0.124 2.387 -0.067 RESID 9 (H): 2.965 -0.186 ----- ----- -1.067 0.095 RESID 10 (I): 4.882 -0.109 ----- ----- -3.021 -0.596 RESID 11 (E): 4.777 0.048 ----- -0.837 1.254 0.050 RESID 12 (E): 3.551 0.184 ----- -1.128 1.989 -0.131 RESID 13 (Y): -2.661 0.051 ----- ----- 1.083 0.903 RESID 14 (E): -2.687 0.877 ----- -0.406 1.586 0.048 RESID 15 (S): -1.783 -0.171 ----- -0.829 0.881 0.569 RESID 16 (E): 0.244 0.149 ----- 0.107 -0.894 0.285 RESID 17 (A): -1.911 0.618 ----- -1.335 0.324 0.756 RESID 18 (R): 0.921 0.159 ----- 0.404 3.006 1.636 RESID 19 (D): -3.125 0.120 ----- 0.888 0.271 0.227 RESID 20 (T): -1.811 0.545 ----- -1.110 2.487 -0.725 RESID 21 (K): ----- -0.187 ----- 1.028 0.534 ----- RESID 22 (L): -3.029 0.040 ----- -0.441 1.248 0.444 RESID 23 (G): -1.268 ----- ----- -0.859 ----- 0.004 RESID 24 (P): ----- 0.290 ----- 1.515 -1.816 ----- RESID 25 (E): -0.229 0.229 ----- -0.751 0.906 -0.648 RESID 26 (E): 0.323 0.238 ----- -1.051 3.064 0.482 RESID 27 (I): 5.217 0.867 ----- -1.649 -1.302 -0.082 RESID 28 (T): 2.840 -0.133 ----- -1.019 -2.889 -0.178 RESID 29 (R): -0.119 -0.495 ----- 0.581 0.846 -0.379 RESID 30 (D): 0.340 -0.076 ----- -0.432 -3.636 0.156 RESID 31 (I): 0.127 -0.399 ----- 0.929 3.290 -0.705 RESID 32 (P): ----- -0.255 ----- 0.839 -0.356 ----- RESID 33 (N): 0.601 -0.091 ----- 1.344 1.092 0.319 RESID 34 (V): -1.571 -0.009 ----- 0.937 0.136 -0.275 RESID 35 (G): 2.433 ----- ----- -0.178 ----- 0.243 RESID 36 (E): -4.194 -0.078 ----- 0.333 -0.257 -0.439 RESID 37 (D): -1.242 -0.161 ----- 0.126 -0.247 0.117 RESID 38 (A): 0.282 0.080 ----- -0.808 -0.402 0.050 RESID 39 (L): 5.294 -0.458 ----- 0.842 1.450 0.303 RESID 40 (R): -1.075 -0.061 ----- 1.476 0.195 -0.581 RESID 41 (N): -1.030 0.272 ----- 0.515 0.186 0.696 RESID 42 (L): -3.125 0.223 ----- -2.234 0.451 -0.228 RESID 43 (D): -2.474 -0.281 ----- -0.499 -3.670 0.946 RESID 44 (D): -4.593 -0.171 ----- 0.664 -0.569 -0.480 RESID 45 (R): 1.770 0.049 ----- -1.135 0.690 0.272 RESID 46 (G): -5.522 ----- ----- 0.277 ----- -0.217 RESID 47 (V): 0.462 0.069 ----- 2.126 0.484 0.652 RESID 48 (I): 1.976 0.238 ----- -1.284 2.577 -0.084 RESID 49 (R): -2.658 0.078 ----- 0.773 0.086 -0.742 RESID 50 (I): 0.476 -0.317 ----- 2.958 ----- 0.102 RESID 51 (G): 2.573 ----- ----- -0.265 ----- -0.204 RESID 52 (A): -0.871 -0.344 ----- 1.895 -1.495 -0.043 RESID 53 (E): -1.017 0.700 ----- ----- 0.095 -0.162 RESID 54 (V): -7.453 0.855 ----- -2.164 2.687 0.917 RESID 55 (K): 0.247 0.119 ----- -1.272 0.959 1.397 RESID 56 (D): -2.450 -0.691 ----- 1.319 -0.183 -0.390 RESID 57 (G): 2.055 ----- ----- 0.321 ----- -0.006 RESID 58 (D): -1.201 -0.421 ----- 2.031 1.105 0.435 RESID 59 (L): -1.856 -0.167 ----- 1.403 1.621 0.578 RESID 60 (L): 3.491 0.542 ----- ----- 4.738 0.959 RESID 61 (V): -1.776 0.409 ----- -0.006 1.109 -0.097 RESID 62 (G): 4.067 ----- ----- 1.087 ----- 1.085 RESID 63 (K): -0.333 0.654 ----- 0.660 -0.087 0.162 RESID 64 (V): -7.955 0.399 ----- -2.807 1.259 0.577 RESID 65 (T): 1.718 -0.318 ----- 0.946 3.244 0.589 RESID 66 (P): ----- 0.081 ----- 1.115 0.422 ----- RESID 67 (K): 1.778 -0.191 ----- 1.131 -0.066 0.488 RESID 68 (G): 2.186 ----- ----- 0.899 ----- 0.424 RESID 69 (V): 3.659 -0.135 ----- -1.452 0.268 -0.136 RESID 70 (T): 2.624 -0.146 ----- 0.613 1.019 0.237 RESID 71 (E): 0.649 -0.094 ----- -0.480 0.744 0.100 RESID 72 (L): 1.682 0.367 ----- -1.545 0.408 -0.029 RESID 73 (T): 1.328 -0.034 ----- 0.508 0.116 1.013 RESID 74 (A): 1.006 -0.179 ----- 0.746 -0.489 0.110 RESID 75 (E): -0.827 0.025 ----- 0.404 0.104 0.621 RESID 76 (E): 1.580 -0.154 ----- -0.040 1.807 0.254 RESID 77 (R): 1.130 -0.038 ----- -0.405 -0.136 1.059 RESID 78 (L): 3.865 -0.213 ----- -0.221 0.356 0.211 RESID 79 (L): -1.940 0.189 ----- -0.761 0.648 -0.132 RESID 80 (H): -1.257 0.179 ----- -2.319 0.575 0.167 RESID 81 (A): 1.142 0.072 ----- -0.474 0.736 0.043 RESID 82 (I): -0.162 0.089 ----- -0.200 1.269 0.609 RESID 83 (F): 1.607 0.328 ----- -1.212 -0.003 0.036 RESID 84 (G): 3.315 ----- ----- 0.471 ----- 0.099 RESID 85 (E): 5.655 -0.110 ----- 2.609 -1.235 0.849 RESID 86 (K): 1.364 -0.347 ----- 0.011 0.018 -0.140 RESID 87 (A): -1.655 -0.294 ----- 1.227 -1.127 -0.081 RESID 88 (R): -1.474 -0.068 ----- 0.519 -0.065 -0.101 RESID 89 (E): 2.164 -0.035 ----- 0.051 -1.364 0.134 RESID 90 (V): -2.591 0.558 ----- -0.661 2.008 -0.146 RESID 91 (R): -1.961 0.163 ----- ----- 0.764 0.774 RESID 92 (D): -1.909 0.045 ----- ----- 1.470 0.104 RESID 93 (T): 12.217 0.188 ----- -1.056 -2.670 1.182 RESID 94 (S): 0.726 -0.052 ----- 1.483 -0.252 1.032 RESID 95 (L): 6.267 0.108 ----- ----- 0.690 0.610 RESID 96 (R): 6.410 0.620 ----- -1.288 3.696 0.295 RESID 97 (V): -6.762 -0.928 ----- 1.766 -1.090 0.239 RESID 98 (P): ----- -0.072 ----- 0.010 0.381 ----- RESID 99 (H): 1.655 -0.223 ----- 1.575 0.470 -0.111 RESID 100 (G): 1.563 ----- ----- 0.305 ----- 0.484 RESID 101 (G): -0.893 ----- ----- -0.013 ----- 0.532 RESID 102 (G): -3.538 ----- ----- 0.056 ----- 0.005 RESID 103 (G): 0.353 ----- ----- 2.702 ----- 0.483 RESID 104 (I): 3.619 0.659 ----- -1.924 -1.724 0.576 RESID 105 (I): -0.988 0.059 ----- -0.872 -0.744 0.470 RESID 106 (H): 6.982 -0.130 ----- 1.307 1.736 1.198 RESID 107 (D): -6.367 -0.043 ----- ----- -2.502 0.177 RESID 108 (V): 1.710 0.593 ----- 0.205 1.413 0.004 RESID 109 (K): -1.724 0.069 ----- ----- 2.805 1.186 RESID 110 (V): -1.872 0.388 ----- ----- -0.623 -0.024 RESID 111 (F): -1.084 0.167 ----- 0.382 0.684 0.462 RESID 112 (N): 2.133 0.414 ----- 0.628 0.400 1.898 RESID 113 (R): 4.033 0.150 ----- 0.586 0.402 0.131 RESID 114 (E): 0.015 0.026 ----- -0.671 0.364 0.958 RESID 115 (D): -0.690 0.291 ----- -0.032 0.546 -0.306 RESID 116 (G): -1.305 ----- ----- 0.313 ----- 0.115 RESID 117 (D): -2.402 -0.069 ----- 1.486 -0.447 -0.601 RESID 118 (E): -0.939 -0.108 ----- -0.116 -1.178 0.074 RESID 119 (L): 3.372 -0.044 ----- ----- 0.030 -0.155 RESID 120 (P): ----- ----- ----- ----- 0.775 ----- RESID 121 (P): ----- -0.066 ----- 0.265 0.399 ----- RESID 122 (G): 1.459 ----- ----- 0.658 ----- 0.072 RESID 123 (V): 0.266 -0.707 ----- 2.152 -2.278 0.490 RESID 124 (N): 2.602 -0.141 ----- 1.186 -1.298 0.568 RESID 125 (Q): 2.476 0.588 ----- 0.855 0.463 0.144 RESID 126 (L): 3.478 0.205 ----- 0.190 1.395 0.567 RESID 127 (V): 1.071 0.326 ----- 0.495 -0.656 0.294 RESID 128 (R): 1.117 0.017 ----- 0.896 -1.188 0.593 RESID 129 (V): 4.920 0.020 ----- -0.288 0.102 0.916 RESID 130 (Y): 1.628 0.346 ----- -0.359 -1.369 0.132 RESID 131 (I): 1.601 0.191 ----- ----- -1.230 0.593 RESID 132 (V): 2.169 -0.008 ----- 0.071 1.346 1.561 RESID 133 (Q): 0.977 0.353 ----- -0.453 2.164 0.367 RESID 134 (K): -1.362 0.202 ----- 0.580 0.043 0.374 RESID 135 (R): 0.544 0.350 ----- -0.470 1.113 0.076 RESID 136 (K): 2.083 0.340 ----- -0.074 0.396 0.443 RESID 137 (I): 6.481 0.147 ----- -0.722 0.279 0.329 RESID 138 (S): 1.584 0.192 ----- -1.005 0.424 0.268 RESID 139 (E): -3.626 -0.017 ----- -0.255 0.366 -0.424 RESID 140 (G): 0.875 ----- ----- 0.698 ----- -0.098 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 130 Average Difference: -0.435 +/- 3.005 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 150 Average Difference: -0.067 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 123 Average Difference: -0.150 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 121 Average Difference: -0.322 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 130 Average Difference: -0.259 +/- 0.498 ppm