For BMRB entry 19108: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.431 -0.057 RESID 2 (E): CA 56.348 56.348 56.131 0.217 RESID 2 (E): CB 30.453 30.453 30.299 0.154 RESID 3 (A): N 125.932 125.932 127.806 -1.874 RESID 3 (A): HA 4.350 4.350 4.439 -0.089 RESID 3 (A): CA 52.407 52.407 52.078 0.329 RESID 3 (A): CB 19.580 19.580 19.727 -0.147 RESID 3 (A): H 8.526 8.526 8.326 0.200 RESID 4 (S): N 116.729 116.729 115.479 1.250 RESID 4 (S): HA 4.766 4.766 4.681 0.085 RESID 4 (S): CA 56.283 56.283 56.954 -0.671 RESID 4 (S): CB 63.278 63.278 63.139 0.140 RESID 4 (S): H 8.397 8.397 8.236 0.161 RESID 5 (P): HA 4.446 4.446 4.375 0.071 RESID 5 (P): CA 63.306 63.306 62.938 0.368 RESID 5 (P): CB 32.097 32.097 32.360 -0.263 RESID 6 (A): N 124.236 124.236 125.032 -0.796 RESID 6 (A): HA 4.333 4.333 4.425 -0.092 RESID 6 (A): CA 52.563 52.563 52.002 0.561 RESID 6 (A): CB 19.334 19.334 19.056 0.278 RESID 6 (A): H 8.411 8.411 8.086 0.325 RESID 7 (S): N 114.497 114.497 115.766 -1.269 RESID 7 (S): HA 4.475 4.475 4.568 -0.093 RESID 7 (S): CA 58.258 58.258 58.034 0.224 RESID 7 (S): CB 64.174 64.174 62.577 1.597 RESID 7 (S): H 8.195 8.195 7.730 0.465 RESID 8 (G): N 110.497 110.497 114.180 -3.683 RESID 8 (G): CA 44.846 44.846 44.633 0.213 RESID 8 (G): H 8.226 8.226 8.047 0.179 RESID 9 (P): HA 4.449 4.449 4.564 -0.115 RESID 9 (P): CA 63.434 63.434 62.580 0.854 RESID 9 (P): CB 32.193 32.193 32.651 -0.458 RESID 10 (R): N 120.534 120.534 120.148 0.386 RESID 10 (R): HA 4.341 4.341 4.537 -0.196 RESID 10 (R): CA 56.016 56.016 55.328 0.688 RESID 10 (R): CB 30.809 30.809 30.178 0.631 RESID 10 (R): H 8.469 8.469 8.491 -0.022 RESID 11 (H): HA 4.825 4.825 4.600 0.225 RESID 11 (H): CA 55.461 55.461 55.060 0.401 RESID 11 (H): CB 30.191 30.191 28.300 1.891 RESID 12 (L): N 122.284 122.284 121.202 1.082 RESID 12 (L): CA 53.609 53.609 53.486 0.123 RESID 12 (L): CB 45.030 45.030 43.224 1.806 RESID 12 (L): H 8.250 8.250 7.709 0.541 RESID 13 (M): N 121.493 121.493 118.711 2.782 RESID 13 (M): HA 4.038 4.038 4.238 -0.200 RESID 13 (M): CA 54.449 54.449 56.408 -1.959 RESID 13 (M): CB 35.015 35.015 33.348 1.667 RESID 13 (M): H 8.955 8.955 7.671 1.284 RESID 14 (D): N 127.113 127.113 119.113 8.000 RESID 14 (D): HA 4.100 4.100 5.333 -1.233 RESID 14 (D): CA 52.456 52.456 51.356 1.100 RESID 14 (D): CB 42.510 42.510 40.685 1.825 RESID 14 (D): H 8.514 8.514 8.468 0.046 RESID 15 (P): HA 3.853 3.853 4.212 -0.359 RESID 15 (P): CA 66.654 66.654 66.561 0.093 RESID 15 (P): CB 31.651 31.651 31.919 -0.268 RESID 16 (H): N 115.776 115.776 117.127 -1.351 RESID 16 (H): HA 4.278 4.278 4.435 -0.157 RESID 16 (H): CA 58.918 58.918 59.292 -0.374 RESID 16 (H): CB 29.208 29.208 29.432 -0.224 RESID 16 (H): H 8.591 8.591 8.753 -0.162 RESID 17 (I): N 122.675 122.675 119.111 3.564 RESID 17 (I): HA 3.484 3.484 3.001 0.483 RESID 17 (I): CA 63.226 63.226 64.087 -0.861 RESID 17 (I): CB 36.097 36.097 36.547 -0.450 RESID 17 (I): H 7.558 7.558 7.514 0.044 RESID 18 (F): N 120.513 120.513 119.710 0.803 RESID 18 (F): HA 4.003 4.003 4.194 -0.191 RESID 18 (F): CA 62.804 62.804 61.454 1.350 RESID 18 (F): CB 39.640 39.640 39.296 0.344 RESID 18 (F): H 7.831 7.831 8.145 -0.314 RESID 19 (T): N 114.555 114.555 111.168 3.387 RESID 19 (T): HA 3.657 3.657 3.999 -0.342 RESID 19 (T): CA 66.485 66.485 65.456 1.029 RESID 19 (T): CB 68.345 68.345 68.822 -0.477 RESID 19 (T): H 9.036 9.036 8.264 0.772 RESID 20 (S): N 113.030 113.030 117.783 -4.753 RESID 20 (S): HA 4.062 4.062 4.331 -0.269 RESID 20 (S): CA 60.610 60.610 60.230 0.380 RESID 20 (S): CB 63.843 63.843 64.003 -0.160 RESID 20 (S): H 7.809 7.809 7.839 -0.030 RESID 21 (N): N 115.629 115.629 117.720 -2.091 RESID 21 (N): HA 4.411 4.411 4.025 0.386 RESID 21 (N): CA 56.989 56.989 54.179 2.810 RESID 21 (N): CB 41.580 41.580 37.452 4.128 RESID 21 (N): H 7.362 7.362 7.589 -0.227 RESID 22 (F): N 117.773 117.773 115.908 1.865 RESID 22 (F): HA 4.273 4.273 4.563 -0.290 RESID 22 (F): CA 56.460 56.460 56.816 -0.356 RESID 22 (F): CB 37.830 37.830 39.562 -1.732 RESID 22 (F): H 8.296 8.296 7.364 0.932 RESID 23 (N): N 115.026 115.026 118.754 -3.728 RESID 23 (N): HA 4.529 4.529 4.356 0.173 RESID 23 (N): CA 53.642 53.642 54.129 -0.487 RESID 23 (N): CB 36.623 36.623 38.806 -2.183 RESID 23 (N): H 6.097 6.097 7.564 -1.467 RESID 24 (N): N 122.900 122.900 114.250 8.650 RESID 24 (N): HA 4.433 4.433 4.320 0.113 RESID 24 (N): CA 53.273 53.273 54.235 -0.962 RESID 24 (N): CB 37.892 37.892 38.571 -0.679 RESID 24 (N): H 7.083 7.083 7.563 -0.480 RESID 25 (G): N 105.587 105.587 105.153 0.434 RESID 25 (G): CA 44.865 44.865 45.898 -1.033 RESID 25 (G): H 8.520 8.520 8.381 0.139 RESID 26 (I): N 120.182 120.182 116.217 3.965 RESID 26 (I): HA 4.174 4.174 4.187 -0.013 RESID 26 (I): CA 60.443 60.443 60.739 -0.296 RESID 26 (I): CB 40.515 40.515 38.491 2.024 RESID 26 (I): H 6.944 6.944 7.587 -0.643 RESID 27 (G): N 111.665 111.665 106.345 5.320 RESID 27 (G): CA 45.319 45.319 44.905 0.414 RESID 27 (G): H 8.457 8.457 8.279 0.178 RESID 28 (R): N 117.565 117.565 120.266 -2.701 RESID 28 (R): CA 53.565 53.565 55.895 -2.330 RESID 28 (R): H 6.741 6.741 7.814 -1.073 RESID 29 (H): CA 58.003 58.003 56.218 1.785 RESID 29 (H): CB 29.044 29.044 32.109 -3.065 RESID 29 (H): H 8.636 8.636 8.201 0.435 RESID 30 (K): N 119.344 119.344 121.409 -2.065 RESID 30 (K): HA 4.421 4.421 4.225 0.196 RESID 30 (K): CA 56.864 56.864 55.492 1.372 RESID 30 (K): CB 35.191 35.191 34.265 0.926 RESID 30 (K): H 7.870 7.870 7.996 -0.126 RESID 31 (T): N 118.233 118.233 114.737 3.496 RESID 31 (T): HA 4.125 4.125 3.585 0.540 RESID 31 (T): CA 63.175 63.175 62.625 0.550 RESID 31 (T): H 8.436 8.436 7.725 0.711 RESID 32 (Y): N 124.026 124.026 125.812 -1.786 RESID 32 (Y): HA 4.936 4.936 4.677 0.259 RESID 32 (Y): CA 57.501 57.501 58.021 -0.520 RESID 32 (Y): CB 44.404 44.404 41.848 2.556 RESID 32 (Y): H 8.244 8.244 8.756 -0.512 RESID 33 (L): N 125.428 125.428 125.640 -0.212 RESID 33 (L): HA 5.079 5.079 5.124 -0.045 RESID 33 (L): CA 54.838 54.838 53.302 1.536 RESID 33 (L): CB 46.984 46.984 45.373 1.611 RESID 33 (L): H 9.232 9.232 8.950 0.282 RESID 34 (C): N 125.975 125.975 126.710 -0.735 RESID 34 (C): HA 5.006 5.006 4.946 0.060 RESID 34 (C): CA 57.145 57.145 55.194 1.951 RESID 34 (C): CB 28.302 28.302 26.182 2.120 RESID 34 (C): H 9.640 9.640 9.094 0.546 RESID 35 (Y): N 121.183 121.183 122.750 -1.567 RESID 35 (Y): HA 6.488 6.488 5.636 0.852 RESID 35 (Y): CA 54.782 54.782 55.051 -0.269 RESID 35 (Y): CB 43.090 43.090 40.746 2.344 RESID 35 (Y): H 9.094 9.094 8.646 0.448 RESID 36 (E): N 115.538 115.538 121.829 -6.291 RESID 36 (E): HA 5.435 5.435 4.961 0.474 RESID 36 (E): CA 55.391 55.391 55.083 0.308 RESID 36 (E): CB 34.544 34.544 34.751 -0.207 RESID 36 (E): H 8.977 8.977 8.631 0.346 RESID 37 (V): N 121.600 121.600 124.590 -2.990 RESID 37 (V): HA 5.159 5.159 4.666 0.493 RESID 37 (V): CA 62.048 62.048 62.326 -0.278 RESID 37 (V): CB 35.070 35.070 33.869 1.201 RESID 37 (V): H 9.271 9.271 8.936 0.335 RESID 38 (E): N 125.227 125.227 126.193 -0.966 RESID 38 (E): HA 5.218 5.218 5.213 0.005 RESID 38 (E): CA 54.252 54.252 54.515 -0.263 RESID 38 (E): CB 34.927 34.927 33.808 1.119 RESID 38 (E): H 9.114 9.114 8.542 0.572 RESID 39 (R): N 124.872 124.872 121.953 2.919 RESID 39 (R): HA 5.365 5.365 4.309 1.056 RESID 39 (R): CA 55.247 55.247 54.652 0.595 RESID 39 (R): CB 32.565 32.565 32.255 0.310 RESID 39 (R): H 9.215 9.215 8.414 0.801 RESID 40 (L): N 126.510 126.510 123.909 2.601 RESID 40 (L): HA 4.753 4.753 4.458 0.295 RESID 40 (L): CA 54.323 54.323 54.655 -0.332 RESID 40 (L): CB 40.843 40.843 43.485 -2.642 RESID 40 (L): H 8.659 8.659 7.854 0.805 RESID 41 (D): N 124.410 124.410 125.320 -0.910 RESID 41 (D): HA 4.793 4.793 4.808 -0.015 RESID 41 (D): CA 53.218 53.218 53.323 -0.105 RESID 41 (D): CB 41.733 41.733 42.694 -0.961 RESID 41 (D): H 8.575 8.575 8.369 0.206 RESID 42 (N): N 123.319 123.319 123.194 0.125 RESID 42 (N): HA 4.420 4.420 4.406 0.014 RESID 42 (N): CA 54.173 54.173 53.568 0.605 RESID 42 (N): CB 37.847 37.847 37.391 0.457 RESID 42 (N): H 9.048 9.048 8.877 0.171 RESID 43 (G): N 106.044 106.044 103.272 2.772 RESID 43 (G): CA 45.394 45.394 45.561 -0.167 RESID 43 (G): H 8.548 8.548 8.322 0.226 RESID 44 (T): N 115.893 115.893 121.545 -5.652 RESID 44 (T): HA 4.524 4.524 4.225 0.299 RESID 44 (T): CA 61.285 61.285 63.006 -1.721 RESID 44 (T): CB 70.572 70.572 68.997 1.575 RESID 44 (T): H 7.833 7.833 7.733 0.100 RESID 45 (S): N 119.589 119.589 123.364 -3.775 RESID 45 (S): HA 4.804 4.804 5.035 -0.231 RESID 45 (S): CA 58.080 58.080 57.381 0.699 RESID 45 (S): CB 64.265 64.265 64.114 0.151 RESID 45 (S): H 8.590 8.590 8.498 0.092 RESID 46 (V): N 125.827 125.827 125.790 0.037 RESID 46 (V): HA 4.293 4.293 4.360 -0.067 RESID 46 (V): CA 61.843 61.843 60.930 0.913 RESID 46 (V): CB 33.517 33.517 35.062 -1.545 RESID 46 (V): H 9.034 9.034 8.265 0.769 RESID 47 (K): N 126.528 126.528 125.717 0.811 RESID 47 (K): HA 4.285 4.285 4.606 -0.322 RESID 47 (K): CA 57.665 57.665 55.493 2.172 RESID 47 (K): CB 32.792 32.792 33.624 -0.832 RESID 47 (K): H 8.738 8.738 8.323 0.415 RESID 48 (M): N 122.645 122.645 120.601 2.044 RESID 48 (M): HA 5.195 5.195 4.723 0.472 RESID 48 (M): CA 54.747 54.747 55.253 -0.506 RESID 48 (M): CB 32.379 32.379 34.488 -2.109 RESID 48 (M): H 8.334 8.334 8.258 0.076 RESID 49 (D): N 123.713 123.713 121.080 2.633 RESID 49 (D): HA 4.424 4.424 4.566 -0.142 RESID 49 (D): CA 56.610 56.610 56.734 -0.124 RESID 49 (D): CB 41.034 41.034 41.310 -0.276 RESID 49 (D): H 8.575 8.575 8.616 -0.041 RESID 50 (Q): N 117.540 117.540 118.510 -0.970 RESID 50 (Q): H 9.110 9.110 8.464 0.646 RESID 51 (H): HA 5.151 5.151 4.722 0.429 RESID 51 (H): CA 54.834 54.834 56.438 -1.605 RESID 51 (H): H 8.031 8.031 8.260 -0.229 RESID 52 (R): N 117.888 117.888 120.205 -2.317 RESID 52 (R): HA 5.237 5.237 4.533 0.704 RESID 52 (R): CA 55.055 55.055 55.032 0.023 RESID 52 (R): CB 33.054 33.054 32.373 0.681 RESID 52 (R): H 7.685 7.685 7.511 0.174 RESID 53 (G): N 108.573 108.573 105.528 3.045 RESID 53 (G): CA 45.708 45.708 45.193 0.515 RESID 53 (G): H 7.529 7.529 7.330 0.199 RESID 54 (F): N 113.146 113.146 115.811 -2.665 RESID 54 (F): HA 5.995 5.995 5.785 0.210 RESID 54 (F): CA 55.856 55.856 55.205 0.651 RESID 54 (F): CB 44.363 44.363 42.048 2.315 RESID 54 (F): H 8.287 8.287 7.822 0.465 RESID 55 (L): N 119.389 119.389 121.038 -1.649 RESID 55 (L): HA 4.695 4.695 4.511 0.183 RESID 55 (L): CA 53.712 53.712 53.463 0.249 RESID 55 (L): CB 46.628 46.628 46.828 -0.200 RESID 55 (L): H 9.452 9.452 8.980 0.472 RESID 56 (H): N 114.176 114.176 114.768 -0.592 RESID 56 (H): HA 5.439 5.439 5.230 0.209 RESID 56 (H): CA 53.465 53.465 52.572 0.893 RESID 56 (H): CB 31.467 31.467 31.846 -0.379 RESID 56 (H): H 7.709 7.709 8.083 -0.374 RESID 57 (N): N 116.522 116.522 119.137 -2.615 RESID 57 (N): HA 4.415 4.415 4.419 -0.004 RESID 57 (N): CA 54.184 54.184 53.686 0.498 RESID 57 (N): CB 38.662 38.662 38.648 0.014 RESID 57 (N): H 8.684 8.684 8.051 0.633 RESID 58 (Q): N 122.850 122.850 116.117 6.733 RESID 58 (Q): HA 4.389 4.389 3.772 0.617 RESID 58 (Q): CA 54.853 54.853 56.402 -1.549 RESID 58 (Q): CB 30.382 30.382 26.846 3.537 RESID 58 (Q): H 9.099 9.099 8.302 0.797 RESID 59 (A): HA 4.300 4.300 4.231 0.069 RESID 59 (A): CA 52.504 52.504 52.091 0.413 RESID 59 (A): CB 19.421 19.421 19.748 -0.327 RESID 60 (K): N 119.998 119.998 119.687 0.311 RESID 60 (K): HA 3.776 3.776 4.321 -0.545 RESID 60 (K): CA 56.301 56.301 55.409 0.892 RESID 60 (K): CB 32.816 32.816 33.440 -0.623 RESID 60 (K): H 8.344 8.344 8.187 0.157 RESID 61 (N): N 119.688 119.688 114.677 5.011 RESID 61 (N): HA 4.455 4.455 4.328 0.127 RESID 61 (N): CA 52.904 52.904 53.255 -0.352 RESID 61 (N): CB 38.537 38.537 36.506 2.031 RESID 61 (N): H 8.643 8.643 8.697 -0.054 RESID 62 (L): N 124.761 124.761 120.265 4.496 RESID 62 (L): HA 3.934 3.934 4.371 -0.437 RESID 62 (L): CA 57.245 57.245 57.399 -0.154 RESID 62 (L): CB 40.943 40.943 41.995 -1.052 RESID 62 (L): H 8.873 8.873 8.302 0.571 RESID 63 (L): N 120.312 120.312 118.258 2.054 RESID 63 (L): HA 4.199 4.199 4.196 0.003 RESID 63 (L): CA 57.077 57.077 57.032 0.045 RESID 63 (L): CB 41.257 41.257 41.253 0.004 RESID 63 (L): H 8.145 8.145 8.314 -0.169 RESID 64 (C): N 113.898 113.898 116.920 -3.022 RESID 64 (C): HA 4.171 4.171 4.306 -0.135 RESID 64 (C): CA 57.784 57.784 60.086 -2.301 RESID 64 (C): CB 28.718 28.718 28.026 0.692 RESID 64 (C): H 7.376 7.376 7.569 -0.193 RESID 65 (G): N 108.894 108.894 108.019 0.875 RESID 65 (G): CA 45.983 45.983 45.161 0.822 RESID 65 (G): H 7.789 7.789 8.236 -0.447 RESID 66 (F): N 118.711 118.711 123.255 -4.544 RESID 66 (F): HA 3.917 3.917 4.385 -0.468 RESID 66 (F): CA 55.940 55.940 58.171 -2.231 RESID 66 (F): CB 40.268 40.268 36.736 3.532 RESID 66 (F): H 7.699 7.699 8.092 -0.393 RESID 67 (Y): N 124.623 124.623 123.655 0.968 RESID 67 (Y): HA 4.300 4.300 4.628 -0.328 RESID 67 (Y): CA 58.764 58.764 58.312 0.452 RESID 67 (Y): CB 38.153 38.153 42.388 -4.235 RESID 67 (Y): H 8.568 8.568 8.514 0.054 RESID 69 (R): N 121.427 121.427 119.018 2.409 RESID 69 (R): CA 57.057 57.057 54.968 2.089 RESID 69 (R): CB 32.296 32.296 32.431 -0.135 RESID 69 (R): H 8.313 8.313 8.059 0.254 RESID 70 (H): N 128.351 128.351 120.461 7.890 RESID 70 (H): HA 4.782 4.782 4.873 -0.091 RESID 70 (H): CA 56.716 56.716 54.332 2.384 RESID 70 (H): CB 31.776 31.776 31.314 0.462 RESID 70 (H): H 9.182 9.182 7.785 1.397 RESID 71 (A): N 125.649 125.649 126.191 -0.542 RESID 71 (A): HA 3.357 3.357 3.862 -0.505 RESID 71 (A): CA 55.782 55.782 55.743 0.039 RESID 71 (A): CB 18.010 18.010 18.526 -0.516 RESID 71 (A): H 8.968 8.968 9.024 -0.056 RESID 72 (E): N 119.941 119.941 118.411 1.530 RESID 72 (E): HA 2.977 2.977 3.691 -0.714 RESID 72 (E): CA 60.956 60.956 59.631 1.325 RESID 72 (E): CB 28.006 28.006 28.853 -0.847 RESID 72 (E): H 12.692 12.692 8.570 4.122 RESID 73 (L): N 114.882 114.882 119.676 -4.794 RESID 73 (L): HA 3.585 3.585 4.005 -0.420 RESID 73 (L): CA 56.661 56.661 57.444 -0.783 RESID 73 (L): CB 39.245 39.245 41.338 -2.093 RESID 73 (L): H 6.637 6.637 7.913 -1.276 RESID 74 (R): N 117.799 117.799 118.875 -1.076 RESID 74 (R): CA 59.042 59.042 58.731 0.311 RESID 74 (R): CB 29.175 29.175 29.627 -0.452 RESID 74 (R): H 7.556 7.556 7.572 -0.016 RESID 75 (F): N 119.783 119.783 120.287 -0.504 RESID 75 (F): HA 3.561 3.561 4.148 -0.587 RESID 75 (F): CA 61.674 61.674 61.035 0.639 RESID 75 (F): CB 38.038 38.038 38.913 -0.875 RESID 75 (F): H 8.233 8.233 8.298 -0.065 RESID 76 (L): N 119.526 119.526 119.830 -0.304 RESID 76 (L): HA 3.558 3.558 3.741 -0.183 RESID 76 (L): CA 58.039 58.039 57.299 0.740 RESID 76 (L): CB 39.016 39.016 41.937 -2.921 RESID 76 (L): H 7.629 7.629 8.025 -0.396 RESID 77 (D): N 118.215 118.215 119.520 -1.305 RESID 77 (D): HA 4.158 4.158 4.500 -0.342 RESID 77 (D): CA 56.400 56.400 56.808 -0.408 RESID 77 (D): CB 40.368 40.368 41.432 -1.064 RESID 77 (D): H 8.190 8.190 8.033 0.157 RESID 78 (L): N 117.496 117.496 115.330 2.166 RESID 78 (L): HA 4.290 4.290 4.464 -0.174 RESID 78 (L): CA 54.985 54.985 55.546 -0.561 RESID 78 (L): CB 42.401 42.401 41.865 0.535 RESID 78 (L): H 7.252 7.252 7.214 0.038 RESID 79 (V): N 120.915 120.915 123.268 -2.353 RESID 79 (V): HA 3.223 3.223 3.433 -0.210 RESID 79 (V): CA 68.528 68.528 67.797 0.731 RESID 79 (V): CB 29.120 29.120 29.549 -0.429 RESID 79 (V): H 7.179 7.179 7.119 0.060 RESID 80 (P): HA 3.975 3.975 4.325 -0.350 RESID 80 (P): CA 66.787 66.787 65.218 1.569 RESID 80 (P): CB 29.808 29.808 30.918 -1.109 RESID 81 (S): N 112.727 112.727 112.781 -0.054 RESID 81 (S): HA 4.314 4.314 4.241 0.073 RESID 81 (S): CA 60.618 60.618 60.498 0.120 RESID 81 (S): CB 63.450 63.450 63.038 0.412 RESID 81 (S): H 7.828 7.828 7.686 0.142 RESID 82 (L): N 120.918 120.918 119.565 1.353 RESID 82 (L): HA 3.874 3.874 4.609 -0.735 RESID 82 (L): CA 55.492 55.492 54.938 0.554 RESID 82 (L): CB 40.211 40.211 42.870 -2.659 RESID 82 (L): H 7.912 7.912 7.482 0.430 RESID 83 (Q): N 111.397 111.397 117.972 -6.575 RESID 83 (Q): HA 3.808 3.808 4.031 -0.223 RESID 83 (Q): CA 56.166 56.166 55.950 0.216 RESID 83 (Q): CB 26.668 26.668 27.419 -0.751 RESID 83 (Q): H 7.458 7.458 7.885 -0.427 RESID 84 (L): N 118.520 118.520 121.072 -2.552 RESID 84 (L): HA 3.719 3.719 4.104 -0.385 RESID 84 (L): CA 54.742 54.742 55.481 -0.739 RESID 84 (L): CB 39.245 39.245 42.078 -2.833 RESID 84 (L): H 8.736 8.736 8.141 0.595 RESID 85 (D): N 126.187 126.187 123.730 2.457 RESID 85 (D): HA 4.883 4.883 4.759 0.124 RESID 85 (D): CA 51.346 51.346 51.722 -0.376 RESID 85 (D): CB 42.948 42.948 41.943 1.005 RESID 85 (D): H 8.415 8.415 8.391 0.024 RESID 86 (P): HA 3.928 3.928 3.557 0.371 RESID 86 (P): CA 63.638 63.638 63.617 0.021 RESID 86 (P): CB 31.286 31.286 32.064 -0.778 RESID 87 (A): N 121.030 121.030 121.973 -0.943 RESID 87 (A): HA 4.418 4.418 4.097 0.321 RESID 87 (A): CA 52.172 52.172 53.553 -1.381 RESID 87 (A): CB 19.348 19.348 18.201 1.147 RESID 87 (A): H 8.504 8.504 7.656 0.848 RESID 88 (Q): N 119.601 119.601 118.477 1.124 RESID 88 (Q): HA 4.522 4.522 4.289 0.233 RESID 88 (Q): CA 53.434 53.434 54.657 -1.223 RESID 88 (Q): CB 30.049 30.049 29.475 0.574 RESID 88 (Q): H 8.125 8.125 8.084 0.041 RESID 89 (I): N 118.195 118.195 118.604 -0.409 RESID 89 (I): HA 4.969 4.969 4.805 0.164 RESID 89 (I): CA 59.541 59.541 59.062 0.479 RESID 89 (I): CB 39.252 39.252 38.455 0.797 RESID 89 (I): H 8.099 8.099 8.493 -0.394 RESID 90 (Y): N 122.421 122.421 123.027 -0.606 RESID 90 (Y): HA 5.361 5.361 5.090 0.271 RESID 90 (Y): CA 56.040 56.040 57.298 -1.258 RESID 90 (Y): CB 42.826 42.826 43.899 -1.073 RESID 90 (Y): H 8.892 8.892 8.372 0.520 RESID 91 (R): N 121.043 121.043 121.102 -0.059 RESID 91 (R): HA 5.243 5.243 4.919 0.324 RESID 91 (R): CA 54.535 54.535 56.044 -1.509 RESID 91 (R): CB 33.132 33.132 33.691 -0.559 RESID 91 (R): H 9.327 9.327 9.088 0.239 RESID 92 (V): N 132.287 132.287 129.941 2.346 RESID 92 (V): HA 4.924 4.924 5.080 -0.156 RESID 92 (V): CA 60.905 60.905 61.342 -0.437 RESID 92 (V): CB 32.853 32.853 33.666 -0.813 RESID 92 (V): H 9.668 9.668 9.137 0.531 RESID 93 (T): N 124.468 124.468 125.069 -0.601 RESID 93 (T): HA 5.264 5.264 4.667 0.597 RESID 93 (T): CA 61.616 61.616 62.738 -1.122 RESID 93 (T): CB 70.082 70.082 69.479 0.603 RESID 93 (T): H 9.381 9.381 8.625 0.756 RESID 94 (W): N 124.491 124.491 128.073 -3.582 RESID 94 (W): HA 5.666 5.666 4.870 0.796 RESID 94 (W): CA 52.205 52.205 55.446 -3.241 RESID 94 (W): CB 33.668 33.668 31.083 2.585 RESID 94 (W): H 9.071 9.071 9.155 -0.084 RESID 95 (F): N 122.179 122.179 123.100 -0.921 RESID 95 (F): HA 5.670 5.670 4.977 0.693 RESID 95 (F): CA 56.774 56.774 57.318 -0.544 RESID 95 (F): CB 39.449 39.449 40.789 -1.340 RESID 95 (F): H 9.578 9.578 8.580 0.998 RESID 96 (I): N 125.072 125.072 122.805 2.267 RESID 96 (I): HA 5.973 5.973 5.299 0.674 RESID 96 (I): CA 58.427 58.427 59.619 -1.192 RESID 96 (I): CB 45.073 45.073 40.751 4.322 RESID 96 (I): H 9.816 9.816 9.330 0.486 RESID 97 (S): N 124.020 124.020 118.848 5.172 RESID 97 (S): HA 3.623 3.623 4.834 -1.211 RESID 97 (S): CA 61.750 61.750 60.078 1.672 RESID 97 (S): CB 63.711 63.711 64.201 -0.490 RESID 97 (S): H 9.156 9.156 8.568 0.588 RESID 98 (W): N 114.829 114.829 122.582 -7.753 RESID 98 (W): HA 5.339 5.339 5.248 0.091 RESID 98 (W): CA 54.671 54.671 56.954 -2.283 RESID 98 (W): CB 34.751 34.751 31.630 3.121 RESID 98 (W): H 6.619 6.619 7.799 -1.180 RESID 99 (S): N 115.444 115.444 120.852 -5.408 RESID 99 (S): CA 58.045 58.045 57.749 0.296 RESID 99 (S): CB 61.927 61.927 62.519 -0.592 RESID 99 (S): H 8.590 8.590 8.270 0.320 RESID 100 (P): CA 61.925 61.925 63.023 -1.098 RESID 100 (P): CB 34.796 34.796 32.696 2.100 RESID 101 (C): N 121.768 121.768 115.724 6.044 RESID 101 (C): CA 58.659 58.659 56.392 2.267 RESID 101 (C): CB 30.189 30.189 29.001 1.188 RESID 101 (C): H 8.686 8.686 8.206 0.480 RESID 102 (F): N 115.031 115.031 122.166 -7.135 RESID 102 (F): CA 58.960 58.960 56.960 2.000 RESID 102 (F): CB 40.157 40.157 38.267 1.890 RESID 102 (F): H 9.318 9.318 8.526 0.792 RESID 103 (S): N 119.552 119.552 123.378 -3.826 RESID 103 (S): HA 3.713 3.713 4.173 -0.460 RESID 103 (S): CA 63.368 63.368 62.444 0.924 RESID 103 (S): CB 60.539 60.539 62.820 -2.281 RESID 103 (S): H 10.858 10.858 8.826 2.032 RESID 104 (W): N 117.909 117.909 122.274 -4.365 RESID 104 (W): HA 3.776 3.776 4.658 -0.882 RESID 104 (W): CA 59.214 59.214 60.227 -1.013 RESID 104 (W): CB 27.886 27.886 29.168 -1.282 RESID 104 (W): H 7.880 7.880 8.663 -0.783 RESID 105 (G): N 106.359 106.359 107.945 -1.586 RESID 105 (G): CA 46.081 46.081 46.908 -0.827 RESID 105 (G): H 7.468 7.468 8.706 -1.238 RESID 106 (C): N 120.359 120.359 120.971 -0.612 RESID 106 (C): HA 3.859 3.859 4.366 -0.507 RESID 106 (C): CA 67.102 67.102 63.139 3.963 RESID 106 (C): CB 28.718 28.718 26.056 2.662 RESID 106 (C): H 7.366 7.366 8.011 -0.645 RESID 107 (A): N 119.725 119.725 122.181 -2.456 RESID 107 (A): HA 3.865 3.865 4.009 -0.144 RESID 107 (A): CA 56.934 56.934 55.340 1.594 RESID 107 (A): CB 18.443 18.443 18.158 0.285 RESID 107 (A): H 8.719 8.719 8.402 0.317 RESID 108 (G): N 103.829 103.829 106.747 -2.918 RESID 108 (G): CA 46.894 46.894 47.225 -0.331 RESID 108 (G): H 8.555 8.555 8.353 0.202 RESID 109 (E): N 123.162 123.162 121.304 1.858 RESID 109 (E): HA 4.266 4.266 3.915 0.351 RESID 109 (E): CA 59.292 59.292 59.152 0.140 RESID 109 (E): CB 30.382 30.382 29.454 0.928 RESID 109 (E): H 8.023 8.023 7.631 0.392 RESID 110 (V): N 121.866 121.866 119.406 2.460 RESID 110 (V): HA 3.699 3.699 3.728 -0.029 RESID 110 (V): CA 67.043 67.043 65.173 1.870 RESID 110 (V): CB 31.006 31.006 31.175 -0.169 RESID 110 (V): H 8.942 8.942 7.732 1.210 RESID 111 (R): N 120.587 120.587 120.969 -0.382 RESID 111 (R): HA 3.786 3.786 3.758 0.028 RESID 111 (R): CA 60.081 60.081 60.114 -0.033 RESID 111 (R): CB 29.175 29.175 30.109 -0.934 RESID 111 (R): H 8.653 8.653 8.538 0.115 RESID 112 (A): N 120.687 120.687 121.527 -0.840 RESID 112 (A): HA 4.134 4.134 3.997 0.137 RESID 112 (A): CA 55.418 55.418 55.051 0.367 RESID 112 (A): CB 17.991 17.991 18.022 -0.031 RESID 112 (A): H 7.875 7.875 7.826 0.049 RESID 113 (F): N 118.950 118.950 118.522 0.428 RESID 113 (F): HA 4.337 4.337 4.117 0.220 RESID 113 (F): CA 61.376 61.376 61.583 -0.207 RESID 113 (F): CB 39.387 39.387 39.262 0.125 RESID 113 (F): H 8.139 8.139 7.725 0.414 RESID 114 (L): N 120.595 120.595 120.964 -0.369 RESID 114 (L): HA 3.800 3.800 3.856 -0.056 RESID 114 (L): CA 57.133 57.133 58.227 -1.094 RESID 114 (L): CB 40.909 40.909 41.951 -1.042 RESID 114 (L): H 8.639 8.639 8.243 0.396 RESID 115 (Q): N 117.666 117.666 117.011 0.655 RESID 115 (Q): HA 4.023 4.023 3.897 0.126 RESID 115 (Q): CA 58.386 58.386 58.586 -0.200 RESID 115 (Q): CB 28.538 28.538 28.499 0.039 RESID 115 (Q): H 8.167 8.167 8.294 -0.127 RESID 116 (E): N 115.380 115.380 118.447 -3.067 RESID 116 (E): HA 4.322 4.322 4.257 0.065 RESID 116 (E): CA 57.062 57.062 57.410 -0.347 RESID 116 (E): CB 30.715 30.715 30.913 -0.198 RESID 116 (E): H 7.448 7.448 7.699 -0.251 RESID 117 (N): N 119.831 119.831 118.972 0.859 RESID 117 (N): HA 5.065 5.065 4.944 0.121 RESID 117 (N): CA 52.185 52.185 52.532 -0.347 RESID 117 (N): CB 38.246 38.246 37.654 0.591 RESID 117 (N): H 7.632 7.632 8.325 -0.693 RESID 118 (T): N 111.041 111.041 113.901 -2.860 RESID 118 (T): HA 4.317 4.317 3.991 0.326 RESID 118 (T): CA 64.081 64.081 64.628 -0.547 RESID 118 (T): CB 68.767 68.767 68.313 0.454 RESID 118 (T): H 8.054 8.054 7.693 0.361 RESID 119 (H): N 120.403 120.403 116.584 3.819 RESID 119 (H): HA 4.289 4.289 4.635 -0.346 RESID 119 (H): CA 56.601 56.601 55.861 0.740 RESID 119 (H): CB 30.320 30.320 29.041 1.279 RESID 119 (H): H 9.248 9.248 8.351 0.897 RESID 120 (V): N 120.001 120.001 118.831 1.170 RESID 120 (V): HA 4.526 4.526 4.570 -0.044 RESID 120 (V): CA 61.890 61.890 60.282 1.608 RESID 120 (V): CB 32.995 32.995 35.038 -2.043 RESID 120 (V): H 7.379 7.379 7.733 -0.354 RESID 121 (R): N 125.312 125.312 123.628 1.684 RESID 121 (R): HA 4.810 4.810 4.504 0.306 RESID 121 (R): CA 53.067 53.067 55.238 -2.171 RESID 121 (R): CB 30.580 30.580 32.660 -2.080 RESID 121 (R): H 8.775 8.775 8.357 0.418 RESID 122 (L): N 125.483 125.483 124.820 0.663 RESID 122 (L): HA 5.160 5.160 4.924 0.236 RESID 122 (L): CA 53.301 53.301 53.744 -0.443 RESID 122 (L): CB 46.672 46.672 44.359 2.313 RESID 122 (L): H 9.345 9.345 8.590 0.755 RESID 123 (R): N 127.748 127.748 126.073 1.675 RESID 123 (R): HA 4.736 4.736 4.417 0.319 RESID 123 (R): CA 54.167 54.167 54.479 -0.312 RESID 123 (R): CB 32.812 32.812 32.611 0.202 RESID 123 (R): H 9.053 9.053 8.263 0.790 RESID 124 (I): N 123.665 123.665 123.812 -0.147 RESID 124 (I): HA 4.442 4.442 4.253 0.189 RESID 124 (I): CA 60.759 60.759 60.497 0.262 RESID 124 (I): CB 41.893 41.893 40.978 0.915 RESID 124 (I): H 9.019 9.019 8.561 0.458 RESID 125 (F): N 126.320 126.320 126.276 0.044 RESID 125 (F): HA 5.165 5.165 5.415 -0.250 RESID 125 (F): CA 55.914 55.914 55.648 0.266 RESID 125 (F): CB 40.819 40.819 41.928 -1.109 RESID 125 (F): H 9.359 9.359 8.041 1.318 RESID 126 (A): N 124.526 124.526 127.537 -3.011 RESID 126 (A): HA 5.816 5.816 5.103 0.713 RESID 126 (A): CA 48.870 48.870 50.363 -1.493 RESID 126 (A): CB 20.334 20.334 19.698 0.636 RESID 126 (A): H 9.091 9.091 8.761 0.330 RESID 127 (A): N 126.272 126.272 128.268 -1.996 RESID 127 (A): HA 4.751 4.751 4.469 0.282 RESID 127 (A): CA 55.468 55.468 53.477 1.990 RESID 127 (A): CB 19.605 19.605 19.892 -0.287 RESID 127 (A): H 9.049 9.049 9.073 -0.024 RESID 128 (R): N 108.570 108.570 117.752 -9.182 RESID 128 (R): CA 54.414 54.414 54.448 -0.034 RESID 128 (R): CB 37.206 37.206 33.530 3.676 RESID 128 (R): H 6.741 6.741 7.914 -1.173 RESID 129 (I): N 121.285 121.285 123.919 -2.634 RESID 129 (I): HA 4.291 4.291 4.149 0.142 RESID 129 (I): CA 60.867 60.867 60.671 0.196 RESID 129 (I): CB 38.829 38.829 37.865 0.964 RESID 129 (I): H 8.340 8.340 8.370 -0.030 RESID 130 (Y): N 130.143 130.143 126.542 3.601 RESID 130 (Y): HA 5.335 5.335 4.296 1.039 RESID 130 (Y): CA 56.926 56.926 57.946 -1.020 RESID 130 (Y): CB 38.163 38.163 40.826 -2.663 RESID 130 (Y): H 8.870 8.870 8.891 -0.021 RESID 131 (D): N 123.662 123.662 122.404 1.258 RESID 131 (D): HA 3.667 3.667 4.889 -1.222 RESID 131 (D): CA 54.713 54.713 52.903 1.810 RESID 131 (D): CB 38.901 38.901 42.933 -4.032 RESID 131 (D): H 8.123 8.123 8.243 -0.120 RESID 132 (Y): N 116.852 116.852 119.736 -2.884 RESID 132 (Y): HA 3.915 3.915 4.724 -0.809 RESID 132 (Y): CA 59.468 59.468 59.581 -0.113 RESID 132 (Y): CB 39.037 39.037 39.485 -0.448 RESID 132 (Y): H 6.448 6.448 8.689 -2.241 RESID 133 (D): N 116.930 116.930 117.323 -0.393 RESID 133 (D): CA 50.165 50.165 52.856 -2.691 RESID 133 (D): CB 42.782 42.782 42.620 0.162 RESID 133 (D): H 7.005 7.005 7.886 -0.881 RESID 134 (P): HA 4.103 4.103 4.732 -0.629 RESID 134 (P): CA 63.701 63.701 63.349 0.352 RESID 134 (P): CB 32.090 32.090 30.684 1.406 RESID 135 (L): N 120.252 120.252 121.219 -0.967 RESID 135 (L): HA 4.698 4.698 4.375 0.323 RESID 135 (L): CA 54.381 54.381 54.881 -0.500 RESID 135 (L): CB 39.744 39.744 42.525 -2.781 RESID 135 (L): H 8.456 8.456 8.331 0.125 RESID 136 (Y): N 117.432 117.432 118.074 -0.642 RESID 136 (Y): HA 4.061 4.061 4.208 -0.147 RESID 136 (Y): CA 61.058 61.058 59.757 1.301 RESID 136 (Y): CB 37.580 37.580 37.128 0.452 RESID 136 (Y): H 8.028 8.028 8.167 -0.139 RESID 137 (K): N 122.000 122.000 118.630 3.370 RESID 137 (K): CA 60.299 60.299 58.635 1.664 RESID 137 (K): CB 30.798 30.798 31.260 -0.462 RESID 137 (K): H 7.503 7.503 6.865 0.638 RESID 138 (E): N 121.833 121.833 120.227 1.606 RESID 138 (E): CA 59.841 59.841 58.953 0.888 RESID 138 (E): CB 27.469 27.469 29.484 -2.015 RESID 138 (E): H 8.752 8.752 8.090 0.662 RESID 139 (A): N 119.592 119.592 122.287 -2.695 RESID 139 (A): HA 3.846 3.846 4.200 -0.354 RESID 139 (A): CA 55.140 55.140 55.102 0.038 RESID 139 (A): CB 20.255 20.255 18.366 1.889 RESID 139 (A): H 7.682 7.682 7.665 0.017 RESID 140 (L): N 116.268 116.268 119.380 -3.112 RESID 140 (L): CA 58.193 58.193 57.955 0.238 RESID 140 (L): CB 41.095 41.095 41.028 0.068 RESID 140 (L): H 7.175 7.175 7.703 -0.528 RESID 141 (Q): N 117.550 117.550 117.896 -0.346 RESID 141 (Q): HA 3.719 3.719 4.095 -0.376 RESID 141 (Q): CA 59.051 59.051 57.883 1.168 RESID 141 (Q): CB 27.594 27.594 28.342 -0.748 RESID 141 (Q): H 8.322 8.322 7.714 0.608 RESID 142 (M): N 118.520 118.520 119.249 -0.729 RESID 142 (M): HA 4.135 4.135 4.051 0.084 RESID 142 (M): CA 59.051 59.051 58.805 0.246 RESID 142 (M): CB 33.170 33.170 32.596 0.574 RESID 142 (M): H 8.241 8.241 7.867 0.374 RESID 143 (L): N 118.659 118.659 117.652 1.007 RESID 143 (L): HA 4.292 4.292 4.141 0.151 RESID 143 (L): CA 58.115 58.115 57.179 0.936 RESID 143 (L): CB 41.377 41.377 42.030 -0.653 RESID 143 (L): H 7.932 7.932 8.220 -0.288 RESID 144 (R): N 121.294 121.294 119.877 1.417 RESID 144 (R): HA 4.426 4.426 3.970 0.456 RESID 144 (R): CA 58.989 58.989 58.389 0.600 RESID 144 (R): CB 28.108 28.108 29.053 -0.945 RESID 144 (R): H 7.968 7.968 7.729 0.239 RESID 145 (D): N 122.553 122.553 118.789 3.764 RESID 145 (D): HA 4.429 4.429 4.511 -0.082 RESID 145 (D): CA 56.578 56.578 56.380 0.198 RESID 145 (D): CB 39.590 39.590 40.770 -1.180 RESID 145 (D): H 8.868 8.868 7.917 0.951 RESID 146 (A): N 120.102 120.102 119.152 0.950 RESID 146 (A): HA 4.418 4.418 4.539 -0.121 RESID 146 (A): CA 52.034 52.034 52.783 -0.749 RESID 146 (A): CB 19.295 19.295 20.069 -0.774 RESID 146 (A): H 7.737 7.737 8.333 -0.596 RESID 147 (G): N 105.039 105.039 106.297 -1.258 RESID 147 (G): CA 44.864 44.864 44.687 0.177 RESID 147 (G): H 7.966 7.966 7.714 0.252 RESID 148 (A): N 124.181 124.181 123.105 1.076 RESID 148 (A): HA 4.689 4.689 4.239 0.450 RESID 148 (A): CA 51.459 51.459 52.133 -0.674 RESID 148 (A): CB 18.479 18.479 19.877 -1.397 RESID 148 (A): H 8.051 8.051 7.731 0.320 RESID 149 (Q): N 122.185 122.185 119.532 2.653 RESID 149 (Q): HA 4.439 4.439 4.521 -0.082 RESID 149 (Q): CA 54.955 54.955 55.020 -0.065 RESID 149 (Q): CB 29.421 29.421 30.523 -1.102 RESID 149 (Q): H 7.953 7.953 7.872 0.081 RESID 150 (V): N 127.399 127.399 121.800 5.599 RESID 150 (V): HA 4.752 4.752 4.937 -0.185 RESID 150 (V): CA 61.439 61.439 60.052 1.387 RESID 150 (V): CB 33.178 33.178 32.333 0.845 RESID 150 (V): H 8.658 8.658 8.346 0.312 RESID 151 (S): N 120.616 120.616 121.499 -0.883 RESID 151 (S): HA 5.179 5.179 4.940 0.239 RESID 151 (S): CA 56.981 56.981 56.571 0.410 RESID 151 (S): CB 66.538 66.538 66.843 -0.305 RESID 151 (S): H 8.737 8.737 8.192 0.545 RESID 152 (I): N 123.180 123.180 121.844 1.336 RESID 152 (I): HA 5.147 5.147 4.510 0.637 RESID 152 (I): CA 56.518 56.518 60.994 -4.476 RESID 152 (I): CB 37.080 37.080 39.072 -1.992 RESID 152 (I): H 8.672 8.672 8.567 0.105 RESID 153 (M): N 123.477 123.477 130.545 -7.068 RESID 153 (M): HA 3.886 3.886 4.397 -0.511 RESID 153 (M): CA 59.053 59.053 55.676 3.377 RESID 153 (M): CB 34.793 34.793 31.652 3.140 RESID 153 (M): H 8.314 8.314 8.247 0.067 RESID 154 (T): N 117.621 117.621 120.135 -2.514 RESID 154 (T): HA 4.951 4.951 4.615 0.336 RESID 154 (T): CA 60.436 60.436 59.821 0.616 RESID 154 (T): CB 72.370 72.370 70.800 1.570 RESID 154 (T): H 9.630 9.630 8.629 1.001 RESID 155 (Y): N 121.751 121.751 124.939 -3.188 RESID 155 (Y): HA 4.099 4.099 4.075 0.024 RESID 155 (Y): CA 64.439 64.439 62.835 1.604 RESID 155 (Y): CB 39.286 39.286 38.533 0.753 RESID 155 (Y): H 9.769 9.769 9.005 0.764 RESID 156 (D): N 115.555 115.555 116.573 -1.018 RESID 156 (D): HA 4.108 4.108 4.080 0.028 RESID 156 (D): CA 58.260 58.260 58.217 0.043 RESID 156 (D): CB 40.618 40.618 40.243 0.375 RESID 156 (D): H 8.230 8.230 8.804 -0.574 RESID 157 (E): N 117.678 117.678 120.117 -2.439 RESID 157 (E): HA 3.870 3.870 3.862 0.008 RESID 157 (E): CA 60.507 60.507 59.159 1.348 RESID 157 (E): CB 31.048 31.048 29.439 1.609 RESID 157 (E): H 7.470 7.470 7.832 -0.362 RESID 158 (F): N 119.869 119.869 119.476 0.393 RESID 158 (F): HA 3.829 3.829 3.971 -0.142 RESID 158 (F): CA 62.776 62.776 61.881 0.895 RESID 158 (F): CB 39.907 39.907 38.685 1.222 RESID 158 (F): H 8.077 8.077 8.511 -0.434 RESID 159 (K): N 118.859 118.859 119.267 -0.408 RESID 159 (K): HA 3.917 3.917 3.806 0.111 RESID 159 (K): CA 59.231 59.231 59.706 -0.475 RESID 159 (K): CB 31.963 31.963 32.072 -0.108 RESID 159 (K): H 8.273 8.273 7.793 0.480 RESID 160 (H): N 115.889 115.889 119.694 -3.805 RESID 160 (H): HA 4.159 4.159 4.388 -0.229 RESID 160 (H): CA 59.981 59.981 59.318 0.663 RESID 160 (H): CB 27.930 27.930 29.757 -1.827 RESID 160 (H): H 7.695 7.695 7.683 0.012 RESID 161 (C): N 118.188 118.188 118.289 -0.101 RESID 161 (C): HA 3.789 3.789 3.670 0.119 RESID 161 (C): CA 63.794 63.794 63.321 0.473 RESID 161 (C): CB 27.886 27.886 26.173 1.713 RESID 161 (C): H 7.885 7.885 8.529 -0.644 RESID 162 (W): N 122.741 122.741 122.278 0.463 RESID 162 (W): HA 3.764 3.764 3.387 0.377 RESID 162 (W): CA 59.717 59.717 59.460 0.257 RESID 162 (W): CB 28.593 28.593 29.166 -0.573 RESID 162 (W): H 8.040 8.040 7.756 0.284 RESID 163 (D): N 113.796 113.796 117.433 -3.637 RESID 163 (D): HA 4.126 4.126 3.304 0.822 RESID 163 (D): CA 56.929 56.929 55.241 1.688 RESID 163 (D): CB 40.535 40.535 39.036 1.499 RESID 163 (D): H 8.319 8.319 7.821 0.498 RESID 164 (T): N 112.008 112.008 113.374 -1.366 RESID 164 (T): HA 3.803 3.803 3.875 -0.072 RESID 164 (T): CA 65.164 65.164 64.843 0.321 RESID 164 (T): CB 70.171 70.171 69.092 1.079 RESID 164 (T): H 7.494 7.494 7.554 -0.060 RESID 165 (F): N 115.079 115.079 118.318 -3.239 RESID 165 (F): HA 4.535 4.535 4.467 0.068 RESID 165 (F): CA 57.969 57.969 57.459 0.510 RESID 165 (F): CB 40.368 40.368 40.510 -0.142 RESID 165 (F): H 8.235 8.235 7.312 0.923 RESID 166 (V): N 118.432 118.432 119.185 -0.753 RESID 166 (V): HA 4.025 4.025 4.165 -0.140 RESID 166 (V): CA 61.001 61.001 59.836 1.165 RESID 166 (V): CB 31.355 31.355 34.992 -3.637 RESID 166 (V): H 6.838 6.838 7.104 -0.266 RESID 167 (D): N 126.263 126.263 127.097 -0.834 RESID 167 (D): HA 3.848 3.848 4.606 -0.758 RESID 167 (D): CA 51.630 51.630 53.594 -1.964 RESID 167 (D): CB 38.080 38.080 38.937 -0.856 RESID 167 (D): H 8.498 8.498 8.508 -0.010 RESID 168 (H): N 119.890 119.890 117.097 2.793 RESID 168 (H): HA 4.346 4.346 4.337 0.009 RESID 168 (H): CA 56.575 56.575 57.187 -0.612 RESID 168 (H): CB 32.462 32.462 29.800 2.662 RESID 168 (H): H 6.977 6.977 7.683 -0.706 RESID 169 (Q): N 119.254 119.254 114.934 4.320 RESID 169 (Q): HA 3.723 3.723 3.957 -0.234 RESID 169 (Q): CA 56.770 56.770 56.250 0.520 RESID 169 (Q): CB 26.521 26.521 27.359 -0.838 RESID 169 (Q): H 9.126 9.126 8.790 0.336 RESID 170 (G): N 111.911 111.911 101.878 10.033 RESID 170 (G): CA 44.824 44.824 44.132 0.692 RESID 170 (G): H 11.556 11.556 6.226 5.330 RESID 171 (C): N 123.390 123.390 120.109 3.281 RESID 171 (C): HA 4.716 4.716 4.887 -0.171 RESID 171 (C): CA 57.785 57.785 55.662 2.123 RESID 171 (C): CB 27.904 27.904 28.079 -0.175 RESID 171 (C): H 8.044 8.044 7.190 0.854 RESID 172 (P): HA 4.618 4.618 4.591 0.027 RESID 172 (P): CA 61.858 61.858 63.383 -1.524 RESID 172 (P): CB 32.529 32.529 32.074 0.455 RESID 173 (F): N 121.101 121.101 121.804 -0.703 RESID 173 (F): HA 2.656 2.656 4.140 -1.484 RESID 173 (F): CA 57.541 57.541 56.312 1.229 RESID 173 (F): CB 38.746 38.746 38.864 -0.118 RESID 173 (F): H 8.842 8.842 7.870 0.972 RESID 174 (Q): N 129.493 129.493 126.675 2.818 RESID 174 (Q): HA 4.317 4.317 3.983 0.334 RESID 174 (Q): CA 50.795 50.795 52.982 -2.187 RESID 174 (Q): CB 29.097 29.097 28.712 0.385 RESID 174 (Q): H 7.250 7.250 7.972 -0.722 RESID 175 (P): HA 2.914 2.914 3.767 -0.853 RESID 175 (P): CA 62.423 62.423 62.566 -0.143 RESID 176 (W): N 118.133 118.133 122.027 -3.894 RESID 176 (W): HA 4.633 4.633 4.679 -0.046 RESID 176 (W): CA 55.162 55.162 54.860 0.302 RESID 176 (W): CB 28.889 28.889 29.209 -0.320 RESID 176 (W): H 5.591 5.591 6.812 -1.221 RESID 177 (D): N 121.814 121.814 121.734 0.080 RESID 177 (D): HA 4.397 4.397 4.716 -0.319 RESID 177 (D): CA 56.172 56.172 54.545 1.627 RESID 177 (D): CB 40.675 40.675 39.039 1.636 RESID 177 (D): H 8.848 8.848 8.582 0.266 RESID 178 (G): N 111.875 111.875 110.309 1.566 RESID 178 (G): CA 45.666 45.666 45.352 0.314 RESID 178 (G): H 8.987 8.987 8.139 0.848 RESID 179 (L): N 121.470 121.470 123.062 -1.592 RESID 179 (L): HA 4.488 4.488 4.426 0.062 RESID 179 (L): CA 60.782 60.782 58.681 2.101 RESID 179 (L): CB 42.229 42.229 41.949 0.280 RESID 179 (L): H 7.148 7.148 7.726 -0.578 RESID 180 (D): N 119.476 119.476 119.674 -0.198 RESID 180 (D): HA 4.492 4.492 4.373 0.119 RESID 180 (D): CA 57.939 57.939 57.886 0.053 RESID 180 (D): CB 40.713 40.713 39.627 1.086 RESID 180 (D): H 8.874 8.874 8.678 0.196 RESID 181 (E): N 122.379 122.379 121.396 0.983 RESID 181 (E): HA 4.012 4.012 4.090 -0.077 RESID 181 (E): CA 59.969 59.969 59.603 0.366 RESID 181 (E): CB 28.926 28.926 29.432 -0.506 RESID 181 (E): H 8.712 8.712 8.550 0.162 RESID 182 (H): N 118.572 118.572 117.414 1.158 RESID 182 (H): HA 4.754 4.754 4.284 0.470 RESID 182 (H): CA 59.029 59.029 59.627 -0.598 RESID 182 (H): CB 28.848 28.848 29.630 -0.782 RESID 182 (H): H 8.854 8.854 8.676 0.178 RESID 183 (S): N 116.329 116.329 115.474 0.855 RESID 183 (S): HA 4.554 4.554 4.197 0.357 RESID 183 (S): CA 63.604 63.604 62.606 0.998 RESID 183 (S): CB 65.216 65.216 63.018 2.198 RESID 183 (S): H 8.665 8.665 8.318 0.347 RESID 184 (Q): N 122.215 122.215 121.242 0.973 RESID 184 (Q): HA 4.247 4.247 4.229 0.018 RESID 184 (Q): CA 58.960 58.960 58.645 0.315 RESID 184 (Q): CB 28.935 28.935 28.933 0.002 RESID 184 (Q): H 8.714 8.714 8.076 0.638 RESID 185 (A): N 124.432 124.432 123.249 1.183 RESID 185 (A): HA 4.284 4.284 3.988 0.296 RESID 185 (A): CA 55.469 55.469 55.268 0.201 RESID 185 (A): CB 18.374 18.374 18.239 0.135 RESID 185 (A): H 8.258 8.258 8.459 -0.201 RESID 186 (L): N 119.941 119.941 117.910 2.031 RESID 186 (L): HA 4.212 4.212 3.875 0.337 RESID 186 (L): CA 58.216 58.216 58.184 0.032 RESID 186 (L): CB 42.764 42.764 41.656 1.108 RESID 186 (L): H 8.953 8.953 8.547 0.406 RESID 187 (S): N 116.987 116.987 114.373 2.614 RESID 187 (S): HA 4.039 4.039 4.163 -0.124 RESID 187 (S): CA 63.302 63.302 61.601 1.701 RESID 187 (S): CB 62.760 62.760 62.314 0.446 RESID 187 (S): H 8.935 8.935 8.053 0.882 RESID 188 (G): N 110.215 110.215 110.838 -0.623 RESID 188 (G): CA 47.154 47.154 46.556 0.598 RESID 188 (G): H 8.228 8.228 8.355 -0.127 RESID 189 (R): N 122.994 122.994 122.641 0.353 RESID 189 (R): HA 4.237 4.237 4.105 0.132 RESID 189 (R): CA 59.559 59.559 59.152 0.407 RESID 189 (R): CB 30.395 30.395 30.119 0.276 RESID 189 (R): H 7.838 7.838 7.612 0.226 RESID 190 (L): N 119.765 119.765 119.779 -0.014 RESID 190 (L): HA 4.238 4.238 4.035 0.203 RESID 190 (L): CA 58.219 58.219 58.273 -0.054 RESID 190 (L): CB 41.242 41.242 40.981 0.261 RESID 190 (L): H 8.791 8.791 8.135 0.656 RESID 191 (R): N 118.427 118.427 119.293 -0.866 RESID 191 (R): HA 4.043 4.043 3.862 0.181 RESID 191 (R): CA 59.782 59.782 59.684 0.098 RESID 191 (R): CB 30.191 30.191 30.129 0.062 RESID 191 (R): H 8.305 8.305 8.154 0.151 RESID 192 (A): N 119.414 119.414 120.387 -0.973 RESID 192 (A): HA 4.217 4.217 4.129 0.088 RESID 192 (A): CA 54.716 54.716 54.787 -0.071 RESID 192 (A): CB 18.165 18.165 18.290 -0.125 RESID 192 (A): H 7.414 7.414 8.039 -0.625 RESID 193 (I): N 118.949 118.949 117.502 1.447 RESID 193 (I): HA 3.770 3.770 3.816 -0.046 RESID 193 (I): CA 64.838 64.838 63.723 1.115 RESID 193 (I): CB 39.446 39.446 38.421 1.025 RESID 193 (I): H 7.896 7.896 7.661 0.235 RESID 194 (L): N 116.435 116.435 119.732 -3.297 RESID 194 (L): HA 4.273 4.273 4.169 0.104 RESID 194 (L): CA 55.713 55.713 56.880 -1.167 RESID 194 (L): CB 40.471 40.471 42.428 -1.957 RESID 194 (L): H 8.296 8.296 8.182 0.114 RESID 195 (Q): N 118.580 118.580 115.475 3.105 RESID 195 (Q): HA 4.335 4.335 3.992 0.343 RESID 195 (Q): CA 56.417 56.417 58.384 -1.967 RESID 195 (Q): CB 28.598 28.598 28.037 0.561 RESID 195 (Q): H 7.921 7.921 8.926 -1.005 RESID 196 (N): N 118.941 118.941 117.450 1.491 RESID 196 (N): HA 4.702 4.702 4.871 -0.169 RESID 196 (N): CA 53.450 53.450 53.019 0.431 RESID 196 (N): CB 38.825 38.825 39.902 -1.077 RESID 196 (N): H 8.078 8.078 8.356 -0.278 RESID 197 (Q): N 120.984 120.984 122.184 -1.200 RESID 197 (Q): HA 4.356 4.356 4.554 -0.198 RESID 197 (Q): CA 56.166 56.166 56.270 -0.104 RESID 197 (Q): CB 29.496 29.496 29.478 0.018 RESID 197 (Q): H 8.526 8.526 8.751 -0.225 RESID 198 (G): N 109.565 109.565 109.002 0.563 RESID 198 (G): CA 45.384 45.384 44.826 0.558 RESID 198 (G): H 8.467 8.467 7.988 0.479 N HA C CA CB H RESID 3 (A): -1.874 -0.089 ----- 0.329 -0.147 0.200 RESID 4 (S): 1.250 0.085 ----- -0.671 0.140 0.161 RESID 5 (P): ----- 0.071 ----- 0.368 -0.263 ----- RESID 6 (A): -0.796 -0.092 ----- 0.561 0.278 0.325 RESID 7 (S): -1.269 -0.093 ----- 0.224 1.597 0.465 RESID 8 (G): -3.683 ----- ----- 0.213 ----- 0.179 RESID 9 (P): ----- -0.115 ----- 0.854 -0.458 ----- RESID 10 (R): 0.386 -0.196 ----- 0.688 0.631 -0.022 RESID 11 (H): ----- 0.225 ----- 0.401 1.891 ----- RESID 12 (L): 1.082 ----- ----- 0.123 1.806 0.541 RESID 13 (M): 2.782 -0.200 ----- -1.959 1.667 1.284 RESID 14 (D): 8.000 -1.233 ----- 1.100 1.825 0.046 RESID 15 (P): ----- -0.359 ----- 0.093 -0.268 ----- RESID 16 (H): -1.351 -0.157 ----- -0.374 -0.224 -0.162 RESID 17 (I): 3.564 0.483 ----- -0.861 -0.450 0.044 RESID 18 (F): 0.803 -0.191 ----- 1.350 0.344 -0.314 RESID 19 (T): 3.387 -0.342 ----- 1.029 -0.477 0.772 RESID 20 (S): -4.753 -0.269 ----- 0.380 -0.160 -0.030 RESID 21 (N): -2.091 0.386 ----- 2.810 4.128 -0.227 RESID 22 (F): 1.865 -0.290 ----- -0.356 -1.732 0.932 RESID 23 (N): -3.728 0.173 ----- -0.487 -2.183 -1.467 RESID 24 (N): 8.650 0.113 ----- -0.962 -0.679 -0.480 RESID 25 (G): 0.434 ----- ----- -1.033 ----- 0.139 RESID 26 (I): 3.965 -0.013 ----- -0.296 2.024 -0.643 RESID 27 (G): 5.320 ----- ----- 0.414 ----- 0.178 RESID 28 (R): -2.701 ----- ----- -2.330 ----- -1.073 RESID 29 (H): ----- ----- ----- 1.785 -3.065 0.435 RESID 30 (K): -2.065 0.196 ----- 1.372 0.926 -0.126 RESID 31 (T): 3.496 0.540 ----- 0.550 ----- 0.711 RESID 32 (Y): -1.786 0.259 ----- -0.520 2.556 -0.512 RESID 33 (L): -0.212 -0.045 ----- 1.536 1.611 0.282 RESID 34 (C): -0.735 0.060 ----- 1.951 2.120 0.546 RESID 35 (Y): -1.567 0.852 ----- -0.269 2.344 0.448 RESID 36 (E): -6.291 0.474 ----- 0.308 -0.207 0.346 RESID 37 (V): -2.990 0.493 ----- -0.278 1.201 0.335 RESID 38 (E): -0.966 0.005 ----- -0.263 1.119 0.572 RESID 39 (R): 2.919 1.056 ----- 0.595 0.310 0.801 RESID 40 (L): 2.601 0.295 ----- -0.332 -2.642 0.805 RESID 41 (D): -0.910 -0.015 ----- -0.105 -0.961 0.206 RESID 42 (N): 0.125 0.014 ----- 0.605 0.457 0.171 RESID 43 (G): 2.772 ----- ----- -0.167 ----- 0.226 RESID 44 (T): -5.652 0.299 ----- -1.721 1.575 0.100 RESID 45 (S): -3.775 -0.231 ----- 0.699 0.151 0.092 RESID 46 (V): 0.037 -0.067 ----- 0.913 -1.545 0.769 RESID 47 (K): 0.811 -0.322 ----- 2.172 -0.832 0.415 RESID 48 (M): 2.044 0.472 ----- -0.506 -2.109 0.076 RESID 49 (D): 2.633 -0.142 ----- -0.124 -0.276 -0.041 RESID 50 (Q): -0.970 ----- ----- ----- ----- 0.646 RESID 51 (H): ----- 0.429 ----- -1.605 ----- -0.229 RESID 52 (R): -2.317 0.704 ----- 0.023 0.681 0.174 RESID 53 (G): 3.045 ----- ----- 0.515 ----- 0.199 RESID 54 (F): -2.665 0.210 ----- 0.651 2.315 0.465 RESID 55 (L): -1.649 0.183 ----- 0.249 -0.200 0.472 RESID 56 (H): -0.592 0.209 ----- 0.893 -0.379 -0.374 RESID 57 (N): -2.615 -0.004 ----- 0.498 0.014 0.633 RESID 58 (Q): 6.733 0.617 ----- -1.549 3.537 0.797 RESID 59 (A): ----- 0.069 ----- 0.413 -0.327 ----- RESID 60 (K): 0.311 -0.545 ----- 0.892 -0.623 0.157 RESID 61 (N): 5.011 0.127 ----- -0.352 2.031 -0.054 RESID 62 (L): 4.496 -0.437 ----- -0.154 -1.052 0.571 RESID 63 (L): 2.054 0.003 ----- 0.045 0.004 -0.169 RESID 64 (C): -3.022 -0.135 ----- -2.301 0.692 -0.193 RESID 65 (G): 0.875 ----- ----- 0.822 ----- -0.447 RESID 66 (F): -4.544 -0.468 ----- -2.231 3.532 -0.393 RESID 67 (Y): 0.968 -0.328 ----- 0.452 -4.235 0.054 RESID 69 (R): 2.409 ----- ----- 2.089 -0.135 0.254 RESID 70 (H): 7.890 -0.091 ----- 2.384 0.462 1.397 RESID 71 (A): -0.542 -0.505 ----- 0.039 -0.516 -0.056 RESID 72 (E): 1.530 -0.714 ----- 1.325 -0.847 4.122 RESID 73 (L): -4.794 -0.420 ----- -0.783 -2.093 -1.276 RESID 74 (R): -1.076 ----- ----- 0.311 -0.452 -0.016 RESID 75 (F): -0.504 -0.587 ----- 0.639 -0.875 -0.065 RESID 76 (L): -0.304 -0.183 ----- 0.740 -2.921 -0.396 RESID 77 (D): -1.305 -0.342 ----- -0.408 -1.064 0.157 RESID 78 (L): 2.166 -0.174 ----- -0.561 0.535 0.038 RESID 79 (V): -2.353 -0.210 ----- 0.731 -0.429 0.060 RESID 80 (P): ----- -0.350 ----- 1.569 -1.109 ----- RESID 81 (S): -0.054 0.073 ----- 0.120 0.412 0.142 RESID 82 (L): 1.353 -0.735 ----- 0.554 -2.659 0.430 RESID 83 (Q): -6.575 -0.223 ----- 0.216 -0.751 -0.427 RESID 84 (L): -2.552 -0.385 ----- -0.739 -2.833 0.595 RESID 85 (D): 2.457 0.124 ----- -0.376 1.005 0.024 RESID 86 (P): ----- 0.371 ----- 0.021 -0.778 ----- RESID 87 (A): -0.943 0.321 ----- -1.381 1.147 0.848 RESID 88 (Q): 1.124 0.233 ----- -1.223 0.574 0.041 RESID 89 (I): -0.409 0.164 ----- 0.479 0.797 -0.394 RESID 90 (Y): -0.606 0.271 ----- -1.258 -1.073 0.520 RESID 91 (R): -0.059 0.324 ----- -1.509 -0.559 0.239 RESID 92 (V): 2.346 -0.156 ----- -0.437 -0.813 0.531 RESID 93 (T): -0.601 0.597 ----- -1.122 0.603 0.756 RESID 94 (W): -3.582 0.796 ----- -3.241 2.585 -0.084 RESID 95 (F): -0.921 0.693 ----- -0.544 -1.340 0.998 RESID 96 (I): 2.267 0.674 ----- -1.192 4.322 0.486 RESID 97 (S): 5.172 -1.211 ----- 1.672 -0.490 0.588 RESID 98 (W): -7.753 0.091 ----- -2.283 3.121 -1.180 RESID 99 (S): -5.408 ----- ----- 0.296 -0.592 0.320 RESID 100 (P): ----- ----- ----- -1.098 2.100 ----- RESID 101 (C): 6.044 ----- ----- 2.267 1.188 0.480 RESID 102 (F): -7.135 ----- ----- 2.000 1.890 0.792 RESID 103 (S): -3.826 -0.460 ----- 0.924 -2.281 2.032 RESID 104 (W): -4.365 -0.882 ----- -1.013 -1.282 -0.783 RESID 105 (G): -1.586 ----- ----- -0.827 ----- -1.238 RESID 106 (C): -0.612 -0.507 ----- 3.963 2.662 -0.645 RESID 107 (A): -2.456 -0.144 ----- 1.594 0.285 0.317 RESID 108 (G): -2.918 ----- ----- -0.331 ----- 0.202 RESID 109 (E): 1.858 0.351 ----- 0.140 0.928 0.392 RESID 110 (V): 2.460 -0.029 ----- 1.870 -0.169 1.210 RESID 111 (R): -0.382 0.028 ----- -0.033 -0.934 0.115 RESID 112 (A): -0.840 0.137 ----- 0.367 -0.031 0.049 RESID 113 (F): 0.428 0.220 ----- -0.207 0.125 0.414 RESID 114 (L): -0.369 -0.056 ----- -1.094 -1.042 0.396 RESID 115 (Q): 0.655 0.126 ----- -0.200 0.039 -0.127 RESID 116 (E): -3.067 0.065 ----- -0.347 -0.198 -0.251 RESID 117 (N): 0.859 0.121 ----- -0.347 0.591 -0.693 RESID 118 (T): -2.860 0.326 ----- -0.547 0.454 0.361 RESID 119 (H): 3.819 -0.346 ----- 0.740 1.279 0.897 RESID 120 (V): 1.170 -0.044 ----- 1.608 -2.043 -0.354 RESID 121 (R): 1.684 0.306 ----- -2.171 -2.080 0.418 RESID 122 (L): 0.663 0.236 ----- -0.443 2.313 0.755 RESID 123 (R): 1.675 0.319 ----- -0.312 0.202 0.790 RESID 124 (I): -0.147 0.189 ----- 0.262 0.915 0.458 RESID 125 (F): 0.044 -0.250 ----- 0.266 -1.109 1.318 RESID 126 (A): -3.011 0.713 ----- -1.493 0.636 0.330 RESID 127 (A): -1.996 0.282 ----- 1.990 -0.287 -0.024 RESID 128 (R): -9.182 ----- ----- -0.034 3.676 -1.173 RESID 129 (I): -2.634 0.142 ----- 0.196 0.964 -0.030 RESID 130 (Y): 3.601 1.039 ----- -1.020 -2.663 -0.021 RESID 131 (D): 1.258 -1.222 ----- 1.810 -4.032 -0.120 RESID 132 (Y): -2.884 -0.809 ----- -0.113 -0.448 -2.241 RESID 133 (D): -0.393 ----- ----- -2.691 0.162 -0.881 RESID 134 (P): ----- -0.629 ----- 0.352 1.406 ----- RESID 135 (L): -0.967 0.323 ----- -0.500 -2.781 0.125 RESID 136 (Y): -0.642 -0.147 ----- 1.301 0.452 -0.139 RESID 137 (K): 3.370 ----- ----- 1.664 -0.462 0.638 RESID 138 (E): 1.606 ----- ----- 0.888 -2.015 0.662 RESID 139 (A): -2.695 -0.354 ----- 0.038 1.889 0.017 RESID 140 (L): -3.112 ----- ----- 0.238 0.068 -0.528 RESID 141 (Q): -0.346 -0.376 ----- 1.168 -0.748 0.608 RESID 142 (M): -0.729 0.084 ----- 0.246 0.574 0.374 RESID 143 (L): 1.007 0.151 ----- 0.936 -0.653 -0.288 RESID 144 (R): 1.417 0.456 ----- 0.600 -0.945 0.239 RESID 145 (D): 3.764 -0.082 ----- 0.198 -1.180 0.951 RESID 146 (A): 0.950 -0.121 ----- -0.749 -0.774 -0.596 RESID 147 (G): -1.258 ----- ----- 0.177 ----- 0.252 RESID 148 (A): 1.076 0.450 ----- -0.674 -1.397 0.320 RESID 149 (Q): 2.653 -0.082 ----- -0.065 -1.102 0.081 RESID 150 (V): 5.599 -0.185 ----- 1.387 0.845 0.312 RESID 151 (S): -0.883 0.239 ----- 0.410 -0.305 0.545 RESID 152 (I): 1.336 0.637 ----- -4.476 -1.992 0.105 RESID 153 (M): -7.068 -0.511 ----- 3.377 3.140 0.067 RESID 154 (T): -2.514 0.336 ----- 0.616 1.570 1.001 RESID 155 (Y): -3.188 0.024 ----- 1.604 0.753 0.764 RESID 156 (D): -1.018 0.028 ----- 0.043 0.375 -0.574 RESID 157 (E): -2.439 0.008 ----- 1.348 1.609 -0.362 RESID 158 (F): 0.393 -0.142 ----- 0.895 1.222 -0.434 RESID 159 (K): -0.408 0.111 ----- -0.475 -0.108 0.480 RESID 160 (H): -3.805 -0.229 ----- 0.663 -1.827 0.012 RESID 161 (C): -0.101 0.119 ----- 0.473 1.713 -0.644 RESID 162 (W): 0.463 0.377 ----- 0.257 -0.573 0.284 RESID 163 (D): -3.637 0.822 ----- 1.688 1.499 0.498 RESID 164 (T): -1.366 -0.072 ----- 0.321 1.079 -0.060 RESID 165 (F): -3.239 0.068 ----- 0.510 -0.142 0.923 RESID 166 (V): -0.753 -0.140 ----- 1.165 -3.637 -0.266 RESID 167 (D): -0.834 -0.758 ----- -1.964 -0.856 -0.010 RESID 168 (H): 2.793 0.009 ----- -0.612 2.662 -0.706 RESID 169 (Q): 4.320 -0.234 ----- 0.520 -0.838 0.336 RESID 170 (G): 10.033 ----- ----- 0.692 ----- 5.330 RESID 171 (C): 3.281 -0.171 ----- 2.123 -0.175 0.854 RESID 172 (P): ----- 0.027 ----- -1.524 0.455 ----- RESID 173 (F): -0.703 -1.484 ----- 1.229 -0.118 0.972 RESID 174 (Q): 2.818 0.334 ----- -2.187 0.385 -0.722 RESID 175 (P): ----- -0.853 ----- -0.143 ----- ----- RESID 176 (W): -3.894 -0.046 ----- 0.302 -0.320 -1.221 RESID 177 (D): 0.080 -0.319 ----- 1.627 1.636 0.266 RESID 178 (G): 1.566 ----- ----- 0.314 ----- 0.848 RESID 179 (L): -1.592 0.062 ----- 2.101 0.280 -0.578 RESID 180 (D): -0.198 0.119 ----- 0.053 1.086 0.196 RESID 181 (E): 0.983 -0.077 ----- 0.366 -0.506 0.162 RESID 182 (H): 1.158 0.470 ----- -0.598 -0.782 0.178 RESID 183 (S): 0.855 0.357 ----- 0.998 2.198 0.347 RESID 184 (Q): 0.973 0.018 ----- 0.315 0.002 0.638 RESID 185 (A): 1.183 0.296 ----- 0.201 0.135 -0.201 RESID 186 (L): 2.031 0.337 ----- 0.032 1.108 0.406 RESID 187 (S): 2.614 -0.124 ----- 1.701 0.446 0.882 RESID 188 (G): -0.623 ----- ----- 0.598 ----- -0.127 RESID 189 (R): 0.353 0.132 ----- 0.407 0.276 0.226 RESID 190 (L): -0.014 0.203 ----- -0.054 0.261 0.656 RESID 191 (R): -0.866 0.181 ----- 0.098 0.062 0.151 RESID 192 (A): -0.973 0.088 ----- -0.071 -0.125 -0.625 RESID 193 (I): 1.447 -0.046 ----- 1.115 1.025 0.235 RESID 194 (L): -3.297 0.104 ----- -1.167 -1.957 0.114 RESID 195 (Q): 3.105 0.343 ----- -1.967 0.561 -1.005 RESID 196 (N): 1.491 -0.169 ----- 0.431 -1.077 -0.278 RESID 197 (Q): -1.200 -0.198 ----- -0.104 0.018 -0.225 RESID 198 (G): 0.563 ----- ----- 0.558 ----- 0.479 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 182 Average Difference: 0.057 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 193 Average Difference: -0.045 +/- 0.408 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: 1.177 ppm Count: 195 Average Difference: -0.154 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 178 Average Difference: -0.093 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 184 Average Difference: -0.188 +/- 0.750 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.293 0.081 RESID 2 (E): CA 56.348 56.348 56.581 -0.233 RESID 2 (E): CB 30.453 30.453 28.318 2.135 RESID 3 (A): N 125.932 125.932 124.274 1.658 RESID 3 (A): HA 4.350 4.350 4.393 -0.043 RESID 3 (A): CA 52.407 52.407 53.281 -0.874 RESID 3 (A): CB 19.580 19.580 19.960 -0.380 RESID 3 (A): H 8.526 8.526 8.513 0.013 RESID 4 (S): N 116.729 116.729 112.910 3.819 RESID 4 (S): HA 4.766 4.766 4.807 -0.041 RESID 4 (S): CA 56.283 56.283 56.531 -0.248 RESID 4 (S): CB 63.278 63.278 63.980 -0.702 RESID 4 (S): H 8.397 8.397 8.130 0.267 RESID 5 (P): HA 4.446 4.446 4.418 0.028 RESID 5 (P): CA 63.306 63.306 63.644 -0.338 RESID 5 (P): CB 32.097 32.097 32.265 -0.168 RESID 6 (A): N 124.236 124.236 120.727 3.509 RESID 6 (A): HA 4.333 4.333 4.316 0.017 RESID 6 (A): CA 52.563 52.563 51.647 0.916 RESID 6 (A): CB 19.334 19.334 19.203 0.131 RESID 6 (A): H 8.411 8.411 7.325 1.086 RESID 7 (S): N 114.497 114.497 115.049 -0.552 RESID 7 (S): HA 4.475 4.475 4.168 0.307 RESID 7 (S): CA 58.258 58.258 59.345 -1.087 RESID 7 (S): CB 64.174 64.174 62.822 1.352 RESID 7 (S): H 8.195 8.195 8.504 -0.309 RESID 8 (G): N 110.497 110.497 108.711 1.786 RESID 8 (G): CA 44.846 44.846 44.694 0.152 RESID 8 (G): H 8.226 8.226 8.164 0.062 RESID 9 (P): HA 4.449 4.449 4.489 -0.040 RESID 9 (P): CA 63.434 63.434 62.636 0.798 RESID 9 (P): CB 32.193 32.193 31.397 0.796 RESID 10 (R): N 120.534 120.534 117.057 3.477 RESID 10 (R): HA 4.341 4.341 4.026 0.315 RESID 10 (R): CA 56.016 56.016 57.078 -1.062 RESID 10 (R): CB 30.809 30.809 30.124 0.685 RESID 10 (R): H 8.469 8.469 7.946 0.523 RESID 11 (H): HA 4.825 4.825 4.723 0.102 RESID 11 (H): CA 55.461 55.461 55.957 -0.496 RESID 11 (H): CB 30.191 30.191 30.905 -0.714 RESID 12 (L): N 122.284 122.284 123.806 -1.522 RESID 12 (L): CA 53.609 53.609 53.009 0.600 RESID 12 (L): CB 45.030 45.030 43.929 1.101 RESID 12 (L): H 8.250 8.250 8.190 0.060 RESID 13 (M): N 121.493 121.493 118.506 2.987 RESID 13 (M): HA 4.038 4.038 4.364 -0.326 RESID 13 (M): CA 54.449 54.449 56.168 -1.719 RESID 13 (M): CB 35.015 35.015 33.749 1.266 RESID 13 (M): H 8.955 8.955 7.840 1.115 RESID 14 (D): N 127.113 127.113 121.542 5.571 RESID 14 (D): HA 4.100 4.100 5.035 -0.935 RESID 14 (D): CA 52.456 52.456 53.708 -1.252 RESID 14 (D): CB 42.510 42.510 41.833 0.677 RESID 14 (D): H 8.514 8.514 8.625 -0.111 RESID 15 (P): HA 3.853 3.853 4.179 -0.326 RESID 15 (P): CA 66.654 66.654 66.334 0.320 RESID 15 (P): CB 31.651 31.651 32.124 -0.473 RESID 16 (H): N 115.776 115.776 116.486 -0.710 RESID 16 (H): HA 4.278 4.278 4.441 -0.163 RESID 16 (H): CA 58.918 58.918 59.824 -0.906 RESID 16 (H): CB 29.208 29.208 29.612 -0.404 RESID 16 (H): H 8.591 8.591 8.505 0.086 RESID 17 (I): N 122.675 122.675 118.762 3.913 RESID 17 (I): HA 3.484 3.484 3.656 -0.172 RESID 17 (I): CA 63.226 63.226 64.783 -1.557 RESID 17 (I): CB 36.097 36.097 36.906 -0.808 RESID 17 (I): H 7.558 7.558 8.271 -0.713 RESID 18 (F): N 120.513 120.513 120.948 -0.435 RESID 18 (F): HA 4.003 4.003 4.193 -0.190 RESID 18 (F): CA 62.804 62.804 61.586 1.218 RESID 18 (F): CB 39.640 39.640 39.841 -0.201 RESID 18 (F): H 7.831 7.831 8.170 -0.339 RESID 19 (T): N 114.555 114.555 114.514 0.041 RESID 19 (T): HA 3.657 3.657 4.210 -0.553 RESID 19 (T): CA 66.485 66.485 66.325 0.160 RESID 19 (T): CB 68.345 68.345 68.584 -0.239 RESID 19 (T): H 9.036 9.036 8.605 0.431 RESID 20 (S): N 113.030 113.030 115.889 -2.859 RESID 20 (S): HA 4.062 4.062 4.310 -0.248 RESID 20 (S): CA 60.610 60.610 60.505 0.105 RESID 20 (S): CB 63.843 63.843 63.207 0.636 RESID 20 (S): H 7.809 7.809 8.331 -0.522 RESID 21 (N): N 115.629 115.629 118.820 -3.191 RESID 21 (N): HA 4.411 4.411 4.501 -0.090 RESID 21 (N): CA 56.989 56.989 55.299 1.690 RESID 21 (N): CB 41.580 41.580 38.552 3.028 RESID 21 (N): H 7.362 7.362 7.790 -0.428 RESID 22 (F): N 117.773 117.773 115.065 2.708 RESID 22 (F): HA 4.273 4.273 4.511 -0.238 RESID 22 (F): CA 56.460 56.460 57.164 -0.704 RESID 22 (F): CB 37.830 37.830 39.410 -1.580 RESID 22 (F): H 8.296 8.296 7.603 0.693 RESID 23 (N): N 115.026 115.026 121.194 -6.168 RESID 23 (N): HA 4.529 4.529 4.650 -0.121 RESID 23 (N): CA 53.642 53.642 52.563 1.079 RESID 23 (N): CB 36.623 36.623 38.559 -1.936 RESID 23 (N): H 6.097 6.097 7.468 -1.371 RESID 24 (N): N 122.900 122.900 124.388 -1.488 RESID 24 (N): HA 4.433 4.433 4.423 0.010 RESID 24 (N): CA 53.273 53.273 54.182 -0.909 RESID 24 (N): CB 37.892 37.892 38.291 -0.399 RESID 24 (N): H 7.083 7.083 8.265 -1.182 RESID 25 (G): N 105.587 105.587 110.233 -4.646 RESID 25 (G): CA 44.865 44.865 44.659 0.206 RESID 25 (G): H 8.520 8.520 8.160 0.360 RESID 26 (I): N 120.182 120.182 117.321 2.861 RESID 26 (I): HA 4.174 4.174 4.601 -0.427 RESID 26 (I): CA 60.443 60.443 59.895 0.548 RESID 26 (I): CB 40.515 40.515 38.620 1.895 RESID 26 (I): H 6.944 6.944 7.572 -0.628 RESID 27 (G): N 111.665 111.665 107.870 3.795 RESID 27 (G): CA 45.319 45.319 44.967 0.352 RESID 27 (G): H 8.457 8.457 8.676 -0.219 RESID 28 (R): N 117.565 117.565 120.385 -2.820 RESID 28 (R): CA 53.565 53.565 55.141 -1.576 RESID 28 (R): H 6.741 6.741 8.017 -1.276 RESID 29 (H): CA 58.003 58.003 56.468 1.535 RESID 29 (H): CB 29.044 29.044 29.284 -0.240 RESID 29 (H): H 8.636 8.636 8.667 -0.031 RESID 30 (K): N 119.344 119.344 124.474 -5.130 RESID 30 (K): HA 4.421 4.421 4.340 0.081 RESID 30 (K): CA 56.864 56.864 55.531 1.333 RESID 30 (K): CB 35.191 35.191 33.201 1.990 RESID 30 (K): H 7.870 7.870 7.874 -0.004 RESID 31 (T): N 118.233 118.233 112.746 5.487 RESID 31 (T): HA 4.125 4.125 3.271 0.854 RESID 31 (T): CA 63.175 63.175 63.034 0.141 RESID 31 (T): H 8.436 8.436 7.312 1.124 RESID 32 (Y): N 124.026 124.026 125.551 -1.525 RESID 32 (Y): HA 4.936 4.936 4.785 0.151 RESID 32 (Y): CA 57.501 57.501 57.865 -0.364 RESID 32 (Y): CB 44.404 44.404 41.679 2.725 RESID 32 (Y): H 8.244 8.244 8.129 0.115 RESID 33 (L): N 125.428 125.428 127.002 -1.574 RESID 33 (L): HA 5.079 5.079 5.293 -0.214 RESID 33 (L): CA 54.838 54.838 53.721 1.117 RESID 33 (L): CB 46.984 46.984 44.955 2.029 RESID 33 (L): H 9.232 9.232 8.642 0.590 RESID 34 (C): N 125.975 125.975 127.951 -1.976 RESID 34 (C): HA 5.006 5.006 4.568 0.438 RESID 34 (C): CA 57.145 57.145 57.324 -0.179 RESID 34 (C): CB 28.302 28.302 27.745 0.557 RESID 34 (C): H 9.640 9.640 8.959 0.681 RESID 35 (Y): N 121.183 121.183 125.491 -4.308 RESID 35 (Y): HA 6.488 6.488 5.199 1.289 RESID 35 (Y): CA 54.782 54.782 54.964 -0.182 RESID 35 (Y): CB 43.090 43.090 40.296 2.794 RESID 35 (Y): H 9.094 9.094 8.436 0.658 RESID 36 (E): N 115.538 115.538 122.723 -7.185 RESID 36 (E): HA 5.435 5.435 4.968 0.467 RESID 36 (E): CA 55.391 55.391 54.390 1.001 RESID 36 (E): CB 34.544 34.544 34.156 0.388 RESID 36 (E): H 8.977 8.977 8.359 0.618 RESID 37 (V): N 121.600 121.600 126.385 -4.785 RESID 37 (V): HA 5.159 5.159 4.458 0.701 RESID 37 (V): CA 62.048 62.048 62.500 -0.452 RESID 37 (V): CB 35.070 35.070 32.834 2.236 RESID 37 (V): H 9.271 9.271 8.905 0.366 RESID 38 (E): N 125.227 125.227 125.551 -0.324 RESID 38 (E): HA 5.218 5.218 5.000 0.218 RESID 38 (E): CA 54.252 54.252 54.507 -0.255 RESID 38 (E): CB 34.927 34.927 34.462 0.466 RESID 38 (E): H 9.114 9.114 8.500 0.614 RESID 39 (R): N 124.872 124.872 122.274 2.598 RESID 39 (R): HA 5.365 5.365 4.731 0.634 RESID 39 (R): CA 55.247 55.247 54.583 0.664 RESID 39 (R): CB 32.565 32.565 33.767 -1.202 RESID 39 (R): H 9.215 9.215 8.371 0.844 RESID 40 (L): N 126.510 126.510 125.109 1.401 RESID 40 (L): HA 4.753 4.753 4.368 0.385 RESID 40 (L): CA 54.323 54.323 54.798 -0.475 RESID 40 (L): CB 40.843 40.843 42.857 -2.014 RESID 40 (L): H 8.659 8.659 7.805 0.854 RESID 41 (D): N 124.410 124.410 121.768 2.642 RESID 41 (D): HA 4.793 4.793 4.796 -0.003 RESID 41 (D): CA 53.218 53.218 53.940 -0.722 RESID 41 (D): CB 41.733 41.733 42.807 -1.074 RESID 41 (D): H 8.575 8.575 8.043 0.532 RESID 42 (N): N 123.319 123.319 122.399 0.920 RESID 42 (N): HA 4.420 4.420 4.351 0.069 RESID 42 (N): CA 54.173 54.173 53.324 0.849 RESID 42 (N): CB 37.847 37.847 38.560 -0.713 RESID 42 (N): H 9.048 9.048 9.044 0.004 RESID 43 (G): N 106.044 106.044 102.853 3.191 RESID 43 (G): CA 45.394 45.394 45.188 0.206 RESID 43 (G): H 8.548 8.548 8.226 0.322 RESID 44 (T): N 115.893 115.893 120.877 -4.984 RESID 44 (T): HA 4.524 4.524 4.362 0.162 RESID 44 (T): CA 61.285 61.285 61.955 -0.670 RESID 44 (T): CB 70.572 70.572 68.972 1.600 RESID 44 (T): H 7.833 7.833 7.898 -0.065 RESID 45 (S): N 119.589 119.589 123.610 -4.021 RESID 45 (S): HA 4.804 4.804 4.655 0.149 RESID 45 (S): CA 58.080 58.080 58.094 -0.014 RESID 45 (S): CB 64.265 64.265 63.524 0.741 RESID 45 (S): H 8.590 8.590 8.709 -0.119 RESID 46 (V): N 125.827 125.827 126.949 -1.122 RESID 46 (V): HA 4.293 4.293 4.272 0.021 RESID 46 (V): CA 61.843 61.843 60.548 1.295 RESID 46 (V): CB 33.517 33.517 31.574 1.943 RESID 46 (V): H 9.034 9.034 9.021 0.013 RESID 47 (K): N 126.528 126.528 126.756 -0.228 RESID 47 (K): HA 4.285 4.285 4.370 -0.085 RESID 47 (K): CA 57.665 57.665 56.396 1.269 RESID 47 (K): CB 32.792 32.792 32.934 -0.142 RESID 47 (K): H 8.738 8.738 8.416 0.322 RESID 48 (M): N 122.645 122.645 121.561 1.084 RESID 48 (M): HA 5.195 5.195 4.631 0.564 RESID 48 (M): CA 54.747 54.747 55.007 -0.260 RESID 48 (M): CB 32.379 32.379 34.253 -1.874 RESID 48 (M): H 8.334 8.334 8.303 0.031 RESID 49 (D): N 123.713 123.713 120.444 3.269 RESID 49 (D): HA 4.424 4.424 4.524 -0.100 RESID 49 (D): CA 56.610 56.610 55.685 0.925 RESID 49 (D): CB 41.034 41.034 40.655 0.379 RESID 49 (D): H 8.575 8.575 8.854 -0.279 RESID 50 (Q): N 117.540 117.540 118.442 -0.902 RESID 50 (Q): H 9.110 9.110 8.326 0.784 RESID 51 (H): HA 5.151 5.151 4.761 0.390 RESID 51 (H): CA 54.834 54.834 56.405 -1.571 RESID 51 (H): H 8.031 8.031 8.074 -0.043 RESID 52 (R): N 117.888 117.888 119.065 -1.177 RESID 52 (R): HA 5.237 5.237 4.752 0.485 RESID 52 (R): CA 55.055 55.055 54.425 0.630 RESID 52 (R): CB 33.054 33.054 32.751 0.303 RESID 52 (R): H 7.685 7.685 7.470 0.215 RESID 53 (G): N 108.573 108.573 105.712 2.861 RESID 53 (G): CA 45.708 45.708 45.184 0.524 RESID 53 (G): H 7.529 7.529 7.309 0.220 RESID 54 (F): N 113.146 113.146 116.029 -2.883 RESID 54 (F): HA 5.995 5.995 5.500 0.495 RESID 54 (F): CA 55.856 55.856 56.233 -0.377 RESID 54 (F): CB 44.363 44.363 41.700 2.663 RESID 54 (F): H 8.287 8.287 7.605 0.682 RESID 55 (L): N 119.389 119.389 120.412 -1.023 RESID 55 (L): HA 4.695 4.695 4.281 0.414 RESID 55 (L): CA 53.712 53.712 53.099 0.613 RESID 55 (L): CB 46.628 46.628 45.711 0.917 RESID 55 (L): H 9.452 9.452 8.483 0.969 RESID 56 (H): N 114.176 114.176 115.315 -1.139 RESID 56 (H): HA 5.439 5.439 5.373 0.066 RESID 56 (H): CA 53.465 53.465 53.007 0.458 RESID 56 (H): CB 31.467 31.467 31.824 -0.357 RESID 56 (H): H 7.709 7.709 7.500 0.209 RESID 57 (N): N 116.522 116.522 119.809 -3.287 RESID 57 (N): HA 4.415 4.415 4.497 -0.082 RESID 57 (N): CA 54.184 54.184 53.446 0.738 RESID 57 (N): CB 38.662 38.662 39.689 -1.027 RESID 57 (N): H 8.684 8.684 7.824 0.860 RESID 58 (Q): N 122.850 122.850 115.113 7.737 RESID 58 (Q): HA 4.389 4.389 4.054 0.335 RESID 58 (Q): CA 54.853 54.853 57.545 -2.692 RESID 58 (Q): CB 30.382 30.382 28.529 1.853 RESID 58 (Q): H 9.099 9.099 7.964 1.135 RESID 59 (A): HA 4.300 4.300 4.387 -0.087 RESID 59 (A): CA 52.504 52.504 52.164 0.340 RESID 59 (A): CB 19.421 19.421 21.633 -2.212 RESID 60 (K): N 119.998 119.998 120.154 -0.156 RESID 60 (K): HA 3.776 3.776 4.013 -0.237 RESID 60 (K): CA 56.301 56.301 56.649 -0.348 RESID 60 (K): CB 32.816 32.816 32.069 0.747 RESID 60 (K): H 8.344 8.344 7.956 0.388 RESID 61 (N): N 119.688 119.688 120.627 -0.939 RESID 61 (N): HA 4.455 4.455 4.846 -0.391 RESID 61 (N): CA 52.904 52.904 51.901 1.003 RESID 61 (N): CB 38.537 38.537 39.603 -1.066 RESID 61 (N): H 8.643 8.643 8.483 0.160 RESID 62 (L): N 124.761 124.761 124.212 0.549 RESID 62 (L): HA 3.934 3.934 4.042 -0.108 RESID 62 (L): CA 57.245 57.245 57.416 -0.171 RESID 62 (L): CB 40.943 40.943 41.059 -0.116 RESID 62 (L): H 8.873 8.873 8.818 0.055 RESID 63 (L): N 120.312 120.312 119.231 1.081 RESID 63 (L): HA 4.199 4.199 4.141 0.058 RESID 63 (L): CA 57.077 57.077 57.490 -0.413 RESID 63 (L): CB 41.257 41.257 42.306 -1.049 RESID 63 (L): H 8.145 8.145 7.493 0.652 RESID 64 (C): N 113.898 113.898 116.592 -2.694 RESID 64 (C): HA 4.171 4.171 4.511 -0.340 RESID 64 (C): CA 57.784 57.784 59.548 -1.764 RESID 64 (C): CB 28.718 28.718 29.751 -1.033 RESID 64 (C): H 7.376 7.376 8.393 -1.017 RESID 65 (G): N 108.894 108.894 109.814 -0.920 RESID 65 (G): CA 45.983 45.983 46.025 -0.042 RESID 65 (G): H 7.789 7.789 8.654 -0.865 RESID 66 (F): N 118.711 118.711 117.311 1.400 RESID 66 (F): HA 3.917 3.917 4.582 -0.665 RESID 66 (F): CA 55.940 55.940 56.123 -0.183 RESID 66 (F): CB 40.268 40.268 40.259 0.009 RESID 66 (F): H 7.699 7.699 7.652 0.047 RESID 67 (Y): N 124.623 124.623 122.504 2.119 RESID 67 (Y): HA 4.300 4.300 4.449 -0.149 RESID 67 (Y): CA 58.764 58.764 58.586 0.178 RESID 67 (Y): CB 38.153 38.153 39.219 -1.066 RESID 67 (Y): H 8.568 8.568 8.387 0.181 RESID 69 (R): N 121.427 121.427 124.071 -2.644 RESID 69 (R): CA 57.057 57.057 54.925 2.132 RESID 69 (R): CB 32.296 32.296 33.351 -1.055 RESID 69 (R): H 8.313 8.313 8.590 -0.277 RESID 70 (H): N 128.351 128.351 121.963 6.388 RESID 70 (H): HA 4.782 4.782 4.389 0.393 RESID 70 (H): CA 56.716 56.716 55.625 1.091 RESID 70 (H): CB 31.776 31.776 29.742 2.034 RESID 70 (H): H 9.182 9.182 9.152 0.030 RESID 71 (A): N 125.649 125.649 126.882 -1.233 RESID 71 (A): HA 3.357 3.357 4.119 -0.762 RESID 71 (A): CA 55.782 55.782 53.140 2.642 RESID 71 (A): CB 18.010 18.010 19.002 -0.992 RESID 71 (A): H 8.968 8.968 8.905 0.063 RESID 72 (E): N 119.941 119.941 118.536 1.405 RESID 72 (E): HA 2.977 2.977 3.692 -0.715 RESID 72 (E): CA 60.956 60.956 59.397 1.560 RESID 72 (E): CB 28.006 28.006 28.886 -0.880 RESID 72 (E): H 12.692 12.692 8.510 4.182 RESID 73 (L): N 114.882 114.882 118.030 -3.148 RESID 73 (L): HA 3.585 3.585 3.957 -0.372 RESID 73 (L): CA 56.661 56.661 57.072 -0.411 RESID 73 (L): CB 39.245 39.245 41.505 -2.260 RESID 73 (L): H 6.637 6.637 7.141 -0.504 RESID 74 (R): N 117.799 117.799 119.203 -1.404 RESID 74 (R): CA 59.042 59.042 59.053 -0.011 RESID 74 (R): CB 29.175 29.175 29.857 -0.682 RESID 74 (R): H 7.556 7.556 7.976 -0.420 RESID 75 (F): N 119.783 119.783 119.665 0.118 RESID 75 (F): HA 3.561 3.561 4.075 -0.514 RESID 75 (F): CA 61.674 61.674 59.866 1.808 RESID 75 (F): CB 38.038 38.038 39.012 -0.974 RESID 75 (F): H 8.233 8.233 7.438 0.795 RESID 76 (L): N 119.526 119.526 119.530 -0.004 RESID 76 (L): HA 3.558 3.558 3.049 0.509 RESID 76 (L): CA 58.039 58.039 56.922 1.117 RESID 76 (L): CB 39.016 39.016 41.037 -2.021 RESID 76 (L): H 7.629 7.629 7.479 0.150 RESID 77 (D): N 118.215 118.215 121.009 -2.794 RESID 77 (D): HA 4.158 4.158 4.221 -0.063 RESID 77 (D): CA 56.400 56.400 57.025 -0.625 RESID 77 (D): CB 40.368 40.368 40.865 -0.497 RESID 77 (D): H 8.190 8.190 8.221 -0.031 RESID 78 (L): N 117.496 117.496 114.884 2.612 RESID 78 (L): HA 4.290 4.290 4.365 -0.075 RESID 78 (L): CA 54.985 54.985 55.614 -0.629 RESID 78 (L): CB 42.401 42.401 41.022 1.379 RESID 78 (L): H 7.252 7.252 7.219 0.033 RESID 79 (V): N 120.915 120.915 122.668 -1.753 RESID 79 (V): HA 3.223 3.223 3.471 -0.248 RESID 79 (V): CA 68.528 68.528 68.688 -0.160 RESID 79 (V): CB 29.120 29.120 29.018 0.102 RESID 79 (V): H 7.179 7.179 8.114 -0.935 RESID 80 (P): HA 3.975 3.975 4.277 -0.302 RESID 80 (P): CA 66.787 66.787 65.750 1.037 RESID 80 (P): CB 29.808 29.808 30.910 -1.102 RESID 81 (S): N 112.727 112.727 112.602 0.125 RESID 81 (S): HA 4.314 4.314 4.277 0.037 RESID 81 (S): CA 60.618 60.618 60.514 0.104 RESID 81 (S): CB 63.450 63.450 62.986 0.464 RESID 81 (S): H 7.828 7.828 7.920 -0.092 RESID 82 (L): N 120.918 120.918 118.968 1.950 RESID 82 (L): HA 3.874 3.874 4.639 -0.765 RESID 82 (L): CA 55.492 55.492 55.005 0.487 RESID 82 (L): CB 40.211 40.211 43.122 -2.911 RESID 82 (L): H 7.912 7.912 7.837 0.075 RESID 83 (Q): N 111.397 111.397 117.931 -6.534 RESID 83 (Q): HA 3.808 3.808 3.981 -0.173 RESID 83 (Q): CA 56.166 56.166 56.045 0.121 RESID 83 (Q): CB 26.668 26.668 27.349 -0.681 RESID 83 (Q): H 7.458 7.458 7.651 -0.193 RESID 84 (L): N 118.520 118.520 120.739 -2.219 RESID 84 (L): HA 3.719 3.719 4.202 -0.483 RESID 84 (L): CA 54.742 54.742 55.688 -0.946 RESID 84 (L): CB 39.245 39.245 42.259 -3.014 RESID 84 (L): H 8.736 8.736 8.090 0.646 RESID 85 (D): N 126.187 126.187 125.407 0.780 RESID 85 (D): HA 4.883 4.883 4.927 -0.044 RESID 85 (D): CA 51.346 51.346 51.756 -0.410 RESID 85 (D): CB 42.948 42.948 41.009 1.939 RESID 85 (D): H 8.415 8.415 8.653 -0.238 RESID 86 (P): HA 3.928 3.928 4.209 -0.281 RESID 86 (P): CA 63.638 63.638 63.345 0.293 RESID 86 (P): CB 31.286 31.286 31.853 -0.567 RESID 87 (A): N 121.030 121.030 122.920 -1.890 RESID 87 (A): HA 4.418 4.418 4.108 0.310 RESID 87 (A): CA 52.172 52.172 53.976 -1.804 RESID 87 (A): CB 19.348 19.348 18.878 0.470 RESID 87 (A): H 8.504 8.504 7.925 0.579 RESID 88 (Q): N 119.601 119.601 116.651 2.950 RESID 88 (Q): HA 4.522 4.522 4.377 0.145 RESID 88 (Q): CA 53.434 53.434 54.713 -1.279 RESID 88 (Q): CB 30.049 30.049 29.882 0.167 RESID 88 (Q): H 8.125 8.125 8.199 -0.074 RESID 89 (I): N 118.195 118.195 117.311 0.884 RESID 89 (I): HA 4.969 4.969 4.305 0.664 RESID 89 (I): CA 59.541 59.541 60.604 -1.063 RESID 89 (I): CB 39.252 39.252 39.334 -0.082 RESID 89 (I): H 8.099 8.099 8.123 -0.024 RESID 90 (Y): N 122.421 122.421 122.366 0.055 RESID 90 (Y): HA 5.361 5.361 4.920 0.441 RESID 90 (Y): CA 56.040 56.040 57.164 -1.124 RESID 90 (Y): CB 42.826 42.826 42.911 -0.085 RESID 90 (Y): H 8.892 8.892 8.010 0.882 RESID 91 (R): N 121.043 121.043 123.496 -2.453 RESID 91 (R): HA 5.243 5.243 5.278 -0.035 RESID 91 (R): CA 54.535 54.535 54.604 -0.069 RESID 91 (R): CB 33.132 33.132 33.193 -0.061 RESID 91 (R): H 9.327 9.327 9.119 0.208 RESID 92 (V): N 132.287 132.287 128.531 3.756 RESID 92 (V): HA 4.924 4.924 5.048 -0.124 RESID 92 (V): CA 60.905 60.905 61.171 -0.266 RESID 92 (V): CB 32.853 32.853 34.939 -2.086 RESID 92 (V): H 9.668 9.668 8.507 1.161 RESID 93 (T): N 124.468 124.468 124.826 -0.358 RESID 93 (T): HA 5.264 5.264 4.638 0.626 RESID 93 (T): CA 61.616 61.616 61.935 -0.319 RESID 93 (T): CB 70.082 70.082 69.390 0.692 RESID 93 (T): H 9.381 9.381 8.564 0.817 RESID 94 (W): N 124.491 124.491 127.518 -3.027 RESID 94 (W): HA 5.666 5.666 5.028 0.638 RESID 94 (W): CA 52.205 52.205 54.838 -2.633 RESID 94 (W): CB 33.668 33.668 30.957 2.711 RESID 94 (W): H 9.071 9.071 9.044 0.027 RESID 95 (F): N 122.179 122.179 122.818 -0.639 RESID 95 (F): HA 5.670 5.670 5.030 0.640 RESID 95 (F): CA 56.774 56.774 57.370 -0.596 RESID 95 (F): CB 39.449 39.449 40.537 -1.088 RESID 95 (F): H 9.578 9.578 8.687 0.891 RESID 96 (I): N 125.072 125.072 121.658 3.414 RESID 96 (I): HA 5.973 5.973 5.208 0.765 RESID 96 (I): CA 58.427 58.427 59.878 -1.451 RESID 96 (I): CB 45.073 45.073 40.013 5.060 RESID 96 (I): H 9.816 9.816 9.293 0.523 RESID 97 (S): N 124.020 124.020 120.025 3.995 RESID 97 (S): HA 3.623 3.623 4.676 -1.053 RESID 97 (S): CA 61.750 61.750 59.835 1.915 RESID 97 (S): CB 63.711 63.711 63.861 -0.151 RESID 97 (S): H 9.156 9.156 8.604 0.552 RESID 98 (W): N 114.829 114.829 121.703 -6.874 RESID 98 (W): HA 5.339 5.339 5.280 0.059 RESID 98 (W): CA 54.671 54.671 56.713 -2.042 RESID 98 (W): CB 34.751 34.751 31.496 3.255 RESID 98 (W): H 6.619 6.619 7.850 -1.231 RESID 99 (S): N 115.444 115.444 120.612 -5.168 RESID 99 (S): CA 58.045 58.045 57.939 0.106 RESID 99 (S): CB 61.927 61.927 62.322 -0.395 RESID 99 (S): H 8.590 8.590 8.228 0.362 RESID 100 (P): CA 61.925 61.925 63.523 -1.598 RESID 100 (P): CB 34.796 34.796 32.313 2.483 RESID 101 (C): N 121.768 121.768 117.460 4.308 RESID 101 (C): CA 58.659 58.659 57.681 0.978 RESID 101 (C): CB 30.189 30.189 30.280 -0.091 RESID 101 (C): H 8.686 8.686 8.116 0.570 RESID 102 (F): N 115.031 115.031 121.509 -6.478 RESID 102 (F): CA 58.960 58.960 56.395 2.565 RESID 102 (F): CB 40.157 40.157 42.000 -1.843 RESID 102 (F): H 9.318 9.318 7.841 1.477 RESID 103 (S): N 119.552 119.552 124.150 -4.598 RESID 103 (S): HA 3.713 3.713 4.187 -0.474 RESID 103 (S): CA 63.368 63.368 62.258 1.111 RESID 103 (S): CB 60.539 60.539 63.415 -2.876 RESID 103 (S): H 10.858 10.858 9.062 1.796 RESID 104 (W): N 117.909 117.909 123.357 -5.448 RESID 104 (W): HA 3.776 3.776 4.838 -1.062 RESID 104 (W): CA 59.214 59.214 57.826 1.388 RESID 104 (W): CB 27.886 27.886 28.706 -0.820 RESID 104 (W): H 7.880 7.880 8.478 -0.598 RESID 105 (G): N 106.359 106.359 108.601 -2.242 RESID 105 (G): CA 46.081 46.081 46.918 -0.837 RESID 105 (G): H 7.468 7.468 8.714 -1.246 RESID 106 (C): N 120.359 120.359 121.390 -1.031 RESID 106 (C): HA 3.859 3.859 4.801 -0.942 RESID 106 (C): CA 67.102 67.102 61.363 5.739 RESID 106 (C): CB 28.718 28.718 26.586 2.132 RESID 106 (C): H 7.366 7.366 8.402 -1.036 RESID 107 (A): N 119.725 119.725 124.018 -4.293 RESID 107 (A): HA 3.865 3.865 4.113 -0.248 RESID 107 (A): CA 56.934 56.934 55.001 1.933 RESID 107 (A): CB 18.443 18.443 18.085 0.358 RESID 107 (A): H 8.719 8.719 8.571 0.148 RESID 108 (G): N 103.829 103.829 106.865 -3.036 RESID 108 (G): CA 46.894 46.894 47.071 -0.177 RESID 108 (G): H 8.555 8.555 8.376 0.179 RESID 109 (E): N 123.162 123.162 122.192 0.970 RESID 109 (E): HA 4.266 4.266 4.160 0.105 RESID 109 (E): CA 59.292 59.292 58.890 0.402 RESID 109 (E): CB 30.382 30.382 29.582 0.800 RESID 109 (E): H 8.023 8.023 7.839 0.184 RESID 110 (V): N 121.866 121.866 119.705 2.161 RESID 110 (V): HA 3.699 3.699 3.689 0.010 RESID 110 (V): CA 67.043 67.043 66.700 0.343 RESID 110 (V): CB 31.006 31.006 31.783 -0.777 RESID 110 (V): H 8.942 8.942 7.699 1.243 RESID 111 (R): N 120.587 120.587 119.239 1.348 RESID 111 (R): HA 3.786 3.786 3.952 -0.166 RESID 111 (R): CA 60.081 60.081 59.294 0.787 RESID 111 (R): CB 29.175 29.175 29.307 -0.132 RESID 111 (R): H 8.653 8.653 7.979 0.673 RESID 112 (A): N 120.687 120.687 122.614 -1.927 RESID 112 (A): HA 4.134 4.134 4.118 0.016 RESID 112 (A): CA 55.418 55.418 54.922 0.496 RESID 112 (A): CB 17.991 17.991 18.136 -0.145 RESID 112 (A): H 7.875 7.875 8.224 -0.349 RESID 113 (F): N 118.950 118.950 119.726 -0.776 RESID 113 (F): HA 4.337 4.337 4.554 -0.217 RESID 113 (F): CA 61.376 61.376 60.731 0.645 RESID 113 (F): CB 39.387 39.387 39.516 -0.129 RESID 113 (F): H 8.139 8.139 7.737 0.402 RESID 114 (L): N 120.595 120.595 119.454 1.141 RESID 114 (L): HA 3.800 3.800 4.110 -0.310 RESID 114 (L): CA 57.133 57.133 57.120 0.013 RESID 114 (L): CB 40.909 40.909 41.711 -0.802 RESID 114 (L): H 8.639 8.639 8.255 0.384 RESID 115 (Q): N 117.666 117.666 117.245 0.421 RESID 115 (Q): HA 4.023 4.023 4.027 -0.004 RESID 115 (Q): CA 58.386 58.386 58.544 -0.158 RESID 115 (Q): CB 28.538 28.538 29.001 -0.463 RESID 115 (Q): H 8.167 8.167 8.237 -0.070 RESID 116 (E): N 115.380 115.380 115.163 0.217 RESID 116 (E): HA 4.322 4.322 4.307 0.015 RESID 116 (E): CA 57.062 57.062 56.404 0.658 RESID 116 (E): CB 30.715 30.715 30.664 0.051 RESID 116 (E): H 7.448 7.448 7.732 -0.284 RESID 117 (N): N 119.831 119.831 118.153 1.678 RESID 117 (N): HA 5.065 5.065 4.778 0.287 RESID 117 (N): CA 52.185 52.185 52.836 -0.651 RESID 117 (N): CB 38.246 38.246 38.894 -0.648 RESID 117 (N): H 7.632 7.632 7.518 0.114 RESID 118 (T): N 111.041 111.041 115.672 -4.631 RESID 118 (T): HA 4.317 4.317 4.171 0.146 RESID 118 (T): CA 64.081 64.081 63.665 0.416 RESID 118 (T): CB 68.767 68.767 68.263 0.504 RESID 118 (T): H 8.054 8.054 8.302 -0.248 RESID 119 (H): N 120.403 120.403 118.014 2.389 RESID 119 (H): HA 4.289 4.289 4.558 -0.269 RESID 119 (H): CA 56.601 56.601 55.866 0.735 RESID 119 (H): CB 30.320 30.320 29.964 0.356 RESID 119 (H): H 9.248 9.248 7.935 1.313 RESID 120 (V): N 120.001 120.001 119.456 0.545 RESID 120 (V): HA 4.526 4.526 4.567 -0.041 RESID 120 (V): CA 61.890 61.890 60.669 1.221 RESID 120 (V): CB 32.995 32.995 32.907 0.088 RESID 120 (V): H 7.379 7.379 7.354 0.025 RESID 121 (R): N 125.312 125.312 128.829 -3.517 RESID 121 (R): HA 4.810 4.810 4.554 0.256 RESID 121 (R): CA 53.067 53.067 54.456 -1.389 RESID 121 (R): CB 30.580 30.580 32.575 -1.995 RESID 121 (R): H 8.775 8.775 8.093 0.682 RESID 122 (L): N 125.483 125.483 117.658 7.825 RESID 122 (L): HA 5.160 5.160 5.156 0.004 RESID 122 (L): CA 53.301 53.301 52.997 0.304 RESID 122 (L): CB 46.672 46.672 45.013 1.659 RESID 122 (L): H 9.345 9.345 8.308 1.037 RESID 123 (R): N 127.748 127.748 118.110 9.638 RESID 123 (R): HA 4.736 4.736 4.348 0.388 RESID 123 (R): CA 54.167 54.167 54.645 -0.478 RESID 123 (R): CB 32.812 32.812 32.049 0.763 RESID 123 (R): H 9.053 9.053 7.960 1.093 RESID 124 (I): N 123.665 123.665 122.565 1.100 RESID 124 (I): HA 4.442 4.442 4.120 0.322 RESID 124 (I): CA 60.759 60.759 60.006 0.753 RESID 124 (I): CB 41.893 41.893 40.219 1.674 RESID 124 (I): H 9.019 9.019 8.480 0.539 RESID 125 (F): N 126.320 126.320 126.701 -0.381 RESID 125 (F): HA 5.165 5.165 5.467 -0.302 RESID 125 (F): CA 55.914 55.914 55.688 0.226 RESID 125 (F): CB 40.819 40.819 41.823 -1.004 RESID 125 (F): H 9.359 9.359 8.067 1.292 RESID 126 (A): N 124.526 124.526 127.526 -3.000 RESID 126 (A): HA 5.816 5.816 5.230 0.586 RESID 126 (A): CA 48.870 48.870 50.197 -1.327 RESID 126 (A): CB 20.334 20.334 19.702 0.632 RESID 126 (A): H 9.091 9.091 8.528 0.563 RESID 127 (A): N 126.272 126.272 128.041 -1.769 RESID 127 (A): HA 4.751 4.751 4.469 0.282 RESID 127 (A): CA 55.468 55.468 53.762 1.706 RESID 127 (A): CB 19.605 19.605 19.834 -0.229 RESID 127 (A): H 9.049 9.049 9.235 -0.186 RESID 128 (R): N 108.570 108.570 118.217 -9.647 RESID 128 (R): CA 54.414 54.414 54.629 -0.215 RESID 128 (R): CB 37.206 37.206 33.092 4.114 RESID 128 (R): H 6.741 6.741 7.448 -0.707 RESID 129 (I): N 121.285 121.285 123.950 -2.665 RESID 129 (I): HA 4.291 4.291 4.294 -0.003 RESID 129 (I): CA 60.867 60.867 60.456 0.411 RESID 129 (I): CB 38.829 38.829 37.668 1.161 RESID 129 (I): H 8.340 8.340 8.365 -0.025 RESID 130 (Y): N 130.143 130.143 128.450 1.693 RESID 130 (Y): HA 5.335 5.335 4.427 0.908 RESID 130 (Y): CA 56.926 56.926 57.148 -0.222 RESID 130 (Y): CB 38.163 38.163 41.794 -3.631 RESID 130 (Y): H 8.870 8.870 8.906 -0.036 RESID 131 (D): N 123.662 123.662 126.964 -3.302 RESID 131 (D): HA 3.667 3.667 4.599 -0.932 RESID 131 (D): CA 54.713 54.713 54.044 0.669 RESID 131 (D): CB 38.901 38.901 38.647 0.254 RESID 131 (D): H 8.123 8.123 7.951 0.172 RESID 132 (Y): N 116.852 116.852 122.272 -5.420 RESID 132 (Y): HA 3.915 3.915 4.568 -0.653 RESID 132 (Y): CA 59.468 59.468 60.496 -1.028 RESID 132 (Y): CB 39.037 39.037 39.955 -0.918 RESID 132 (Y): H 6.448 6.448 8.205 -1.757 RESID 133 (D): N 116.930 116.930 114.315 2.615 RESID 133 (D): CA 50.165 50.165 52.466 -2.301 RESID 133 (D): CB 42.782 42.782 40.529 2.253 RESID 133 (D): H 7.005 7.005 7.919 -0.914 RESID 134 (P): HA 4.103 4.103 4.471 -0.368 RESID 134 (P): CA 63.701 63.701 64.086 -0.385 RESID 134 (P): CB 32.090 32.090 32.040 0.050 RESID 135 (L): N 120.252 120.252 118.048 2.204 RESID 135 (L): HA 4.698 4.698 4.183 0.515 RESID 135 (L): CA 54.381 54.381 55.435 -1.054 RESID 135 (L): CB 39.744 39.744 40.664 -0.920 RESID 135 (L): H 8.456 8.456 7.641 0.815 RESID 136 (Y): N 117.432 117.432 121.609 -4.177 RESID 136 (Y): HA 4.061 4.061 3.985 0.076 RESID 136 (Y): CA 61.058 61.058 61.476 -0.418 RESID 136 (Y): CB 37.580 37.580 37.934 -0.354 RESID 136 (Y): H 8.028 8.028 7.604 0.424 RESID 137 (K): N 122.000 122.000 118.424 3.576 RESID 137 (K): CA 60.299 60.299 59.263 1.036 RESID 137 (K): CB 30.798 30.798 31.867 -1.069 RESID 137 (K): H 7.503 7.503 7.492 0.011 RESID 138 (E): N 121.833 121.833 118.595 3.238 RESID 138 (E): CA 59.841 59.841 59.307 0.534 RESID 138 (E): CB 27.469 27.469 29.171 -1.702 RESID 138 (E): H 8.752 8.752 8.086 0.666 RESID 139 (A): N 119.592 119.592 122.058 -2.466 RESID 139 (A): HA 3.846 3.846 3.963 -0.117 RESID 139 (A): CA 55.140 55.140 55.308 -0.168 RESID 139 (A): CB 20.255 20.255 18.327 1.928 RESID 139 (A): H 7.682 7.682 7.804 -0.122 RESID 140 (L): N 116.268 116.268 118.989 -2.721 RESID 140 (L): CA 58.193 58.193 57.833 0.360 RESID 140 (L): CB 41.095 41.095 41.756 -0.661 RESID 140 (L): H 7.175 7.175 7.488 -0.313 RESID 141 (Q): N 117.550 117.550 117.148 0.402 RESID 141 (Q): HA 3.719 3.719 3.880 -0.161 RESID 141 (Q): CA 59.051 59.051 58.225 0.826 RESID 141 (Q): CB 27.594 27.594 28.196 -0.602 RESID 141 (Q): H 8.322 8.322 7.657 0.665 RESID 142 (M): N 118.520 118.520 119.798 -1.278 RESID 142 (M): HA 4.135 4.135 3.931 0.204 RESID 142 (M): CA 59.051 59.051 59.241 -0.190 RESID 142 (M): CB 33.170 33.170 32.641 0.529 RESID 142 (M): H 8.241 8.241 8.227 0.014 RESID 143 (L): N 118.659 118.659 117.724 0.935 RESID 143 (L): HA 4.292 4.292 3.837 0.455 RESID 143 (L): CA 58.115 58.115 58.322 -0.207 RESID 143 (L): CB 41.377 41.377 41.486 -0.109 RESID 143 (L): H 7.932 7.932 8.245 -0.313 RESID 144 (R): N 121.294 121.294 118.139 3.155 RESID 144 (R): HA 4.426 4.426 3.925 0.501 RESID 144 (R): CA 58.989 58.989 59.023 -0.034 RESID 144 (R): CB 28.108 28.108 29.795 -1.687 RESID 144 (R): H 7.968 7.968 7.410 0.557 RESID 145 (D): N 122.553 122.553 117.447 5.106 RESID 145 (D): HA 4.429 4.429 4.522 -0.093 RESID 145 (D): CA 56.578 56.578 55.588 0.990 RESID 145 (D): CB 39.590 39.590 41.190 -1.600 RESID 145 (D): H 8.868 8.868 7.690 1.178 RESID 146 (A): N 120.102 120.102 120.802 -0.700 RESID 146 (A): HA 4.418 4.418 4.328 0.090 RESID 146 (A): CA 52.034 52.034 52.344 -0.310 RESID 146 (A): CB 19.295 19.295 20.088 -0.793 RESID 146 (A): H 7.737 7.737 7.492 0.245 RESID 147 (G): N 105.039 105.039 106.191 -1.152 RESID 147 (G): CA 44.864 44.864 44.909 -0.045 RESID 147 (G): H 7.966 7.966 7.675 0.291 RESID 148 (A): N 124.181 124.181 123.601 0.580 RESID 148 (A): HA 4.689 4.689 4.394 0.295 RESID 148 (A): CA 51.459 51.459 51.747 -0.288 RESID 148 (A): CB 18.479 18.479 19.884 -1.405 RESID 148 (A): H 8.051 8.051 7.293 0.758 RESID 149 (Q): N 122.185 122.185 119.505 2.680 RESID 149 (Q): HA 4.439 4.439 4.491 -0.052 RESID 149 (Q): CA 54.955 54.955 55.141 -0.186 RESID 149 (Q): CB 29.421 29.421 30.930 -1.509 RESID 149 (Q): H 7.953 7.953 7.838 0.115 RESID 150 (V): N 127.399 127.399 124.133 3.266 RESID 150 (V): HA 4.752 4.752 4.568 0.184 RESID 150 (V): CA 61.439 61.439 61.821 -0.382 RESID 150 (V): CB 33.178 33.178 34.087 -0.909 RESID 150 (V): H 8.658 8.658 8.357 0.301 RESID 151 (S): N 120.616 120.616 122.287 -1.671 RESID 151 (S): HA 5.179 5.179 4.874 0.305 RESID 151 (S): CA 56.981 56.981 56.694 0.287 RESID 151 (S): CB 66.538 66.538 67.044 -0.506 RESID 151 (S): H 8.737 8.737 8.431 0.306 RESID 152 (I): N 123.180 123.180 124.025 -0.845 RESID 152 (I): HA 5.147 5.147 4.579 0.568 RESID 152 (I): CA 56.518 56.518 60.475 -3.958 RESID 152 (I): CB 37.080 37.080 39.862 -2.782 RESID 152 (I): H 8.672 8.672 8.730 -0.058 RESID 153 (M): N 123.477 123.477 129.902 -6.425 RESID 153 (M): HA 3.886 3.886 4.263 -0.377 RESID 153 (M): CA 59.053 59.053 56.411 2.642 RESID 153 (M): CB 34.793 34.793 32.483 2.311 RESID 153 (M): H 8.314 8.314 8.238 0.076 RESID 154 (T): N 117.621 117.621 120.664 -3.043 RESID 154 (T): HA 4.951 4.951 4.649 0.302 RESID 154 (T): CA 60.436 60.436 60.260 0.176 RESID 154 (T): CB 72.370 72.370 70.256 2.114 RESID 154 (T): H 9.630 9.630 7.893 1.737 RESID 155 (Y): N 121.751 121.751 123.218 -1.467 RESID 155 (Y): HA 4.099 4.099 4.181 -0.082 RESID 155 (Y): CA 64.439 64.439 62.274 2.165 RESID 155 (Y): CB 39.286 39.286 38.278 1.008 RESID 155 (Y): H 9.769 9.769 8.878 0.891 RESID 156 (D): N 115.555 115.555 117.485 -1.930 RESID 156 (D): HA 4.108 4.108 3.695 0.413 RESID 156 (D): CA 58.260 58.260 57.402 0.858 RESID 156 (D): CB 40.618 40.618 39.846 0.772 RESID 156 (D): H 8.230 8.230 8.534 -0.304 RESID 157 (E): N 117.678 117.678 119.606 -1.928 RESID 157 (E): HA 3.870 3.870 3.908 -0.038 RESID 157 (E): CA 60.507 60.507 59.459 1.048 RESID 157 (E): CB 31.048 31.048 29.083 1.965 RESID 157 (E): H 7.470 7.470 8.178 -0.708 RESID 158 (F): N 119.869 119.869 120.188 -0.319 RESID 158 (F): HA 3.829 3.829 3.901 -0.072 RESID 158 (F): CA 62.776 62.776 61.738 1.038 RESID 158 (F): CB 39.907 39.907 38.310 1.597 RESID 158 (F): H 8.077 8.077 8.249 -0.172 RESID 159 (K): N 118.859 118.859 119.290 -0.431 RESID 159 (K): HA 3.917 3.917 3.804 0.113 RESID 159 (K): CA 59.231 59.231 60.086 -0.855 RESID 159 (K): CB 31.963 31.963 32.368 -0.405 RESID 159 (K): H 8.273 8.273 7.989 0.284 RESID 160 (H): N 115.889 115.889 118.667 -2.778 RESID 160 (H): HA 4.159 4.159 4.194 -0.035 RESID 160 (H): CA 59.981 59.981 59.445 0.536 RESID 160 (H): CB 27.930 27.930 29.721 -1.791 RESID 160 (H): H 7.695 7.695 7.647 0.048 RESID 161 (C): N 118.188 118.188 118.316 -0.128 RESID 161 (C): HA 3.789 3.789 3.209 0.580 RESID 161 (C): CA 63.794 63.794 63.119 0.675 RESID 161 (C): CB 27.886 27.886 26.331 1.555 RESID 161 (C): H 7.885 7.885 8.227 -0.342 RESID 162 (W): N 122.741 122.741 121.753 0.988 RESID 162 (W): HA 3.764 3.764 3.439 0.325 RESID 162 (W): CA 59.717 59.717 59.352 0.365 RESID 162 (W): CB 28.593 28.593 28.919 -0.326 RESID 162 (W): H 8.040 8.040 8.054 -0.014 RESID 163 (D): N 113.796 113.796 119.137 -5.341 RESID 163 (D): HA 4.126 4.126 3.770 0.356 RESID 163 (D): CA 56.929 56.929 56.432 0.497 RESID 163 (D): CB 40.535 40.535 40.082 0.453 RESID 163 (D): H 8.319 8.319 7.859 0.460 RESID 164 (T): N 112.008 112.008 114.424 -2.416 RESID 164 (T): HA 3.803 3.803 3.819 -0.016 RESID 164 (T): CA 65.164 65.164 65.240 -0.076 RESID 164 (T): CB 70.171 70.171 68.373 1.798 RESID 164 (T): H 7.494 7.494 7.810 -0.316 RESID 165 (F): N 115.079 115.079 116.970 -1.891 RESID 165 (F): HA 4.535 4.535 4.577 -0.042 RESID 165 (F): CA 57.969 57.969 57.329 0.640 RESID 165 (F): CB 40.368 40.368 39.418 0.950 RESID 165 (F): H 8.235 8.235 7.210 1.024 RESID 166 (V): N 118.432 118.432 118.638 -0.206 RESID 166 (V): HA 4.025 4.025 4.280 -0.255 RESID 166 (V): CA 61.001 61.001 59.812 1.189 RESID 166 (V): CB 31.355 31.355 34.858 -3.503 RESID 166 (V): H 6.838 6.838 7.038 -0.200 RESID 167 (D): N 126.263 126.263 125.763 0.500 RESID 167 (D): HA 3.848 3.848 4.508 -0.660 RESID 167 (D): CA 51.630 51.630 54.798 -3.168 RESID 167 (D): CB 38.080 38.080 39.045 -0.965 RESID 167 (D): H 8.498 8.498 8.278 0.220 RESID 168 (H): N 119.890 119.890 119.033 0.857 RESID 168 (H): HA 4.346 4.346 4.278 0.068 RESID 168 (H): CA 56.575 56.575 58.560 -1.985 RESID 168 (H): CB 32.462 32.462 30.208 2.254 RESID 168 (H): H 6.977 6.977 7.621 -0.644 RESID 169 (Q): N 119.254 119.254 116.020 3.234 RESID 169 (Q): HA 3.723 3.723 4.019 -0.296 RESID 169 (Q): CA 56.770 56.770 56.800 -0.030 RESID 169 (Q): CB 26.521 26.521 27.147 -0.626 RESID 169 (Q): H 9.126 9.126 8.943 0.183 RESID 170 (G): N 111.911 111.911 101.622 10.289 RESID 170 (G): CA 44.824 44.824 44.359 0.465 RESID 170 (G): H 11.556 11.556 5.283 6.273 RESID 171 (C): N 123.390 123.390 121.548 1.842 RESID 171 (C): HA 4.716 4.716 5.020 -0.304 RESID 171 (C): CA 57.785 57.785 56.311 1.474 RESID 171 (C): CB 27.904 27.904 28.879 -0.975 RESID 171 (C): H 8.044 8.044 7.282 0.762 RESID 172 (P): HA 4.618 4.618 4.893 -0.275 RESID 172 (P): CA 61.858 61.858 62.140 -0.282 RESID 172 (P): CB 32.529 32.529 32.539 -0.010 RESID 173 (F): N 121.101 121.101 119.827 1.274 RESID 173 (F): HA 2.656 2.656 3.246 -0.590 RESID 173 (F): CA 57.541 57.541 59.348 -1.807 RESID 173 (F): CB 38.746 38.746 39.218 -0.472 RESID 173 (F): H 8.842 8.842 8.102 0.740 RESID 174 (Q): N 129.493 129.493 124.843 4.650 RESID 174 (Q): HA 4.317 4.317 4.465 -0.148 RESID 174 (Q): CA 50.795 50.795 52.716 -1.921 RESID 174 (Q): CB 29.097 29.097 28.806 0.291 RESID 174 (Q): H 7.250 7.250 7.121 0.129 RESID 175 (P): HA 2.914 2.914 3.637 -0.723 RESID 175 (P): CA 62.423 62.423 62.828 -0.405 RESID 176 (W): N 118.133 118.133 124.309 -6.176 RESID 176 (W): HA 4.633 4.633 4.792 -0.159 RESID 176 (W): CA 55.162 55.162 54.979 0.183 RESID 176 (W): CB 28.889 28.889 29.503 -0.614 RESID 176 (W): H 5.591 5.591 6.955 -1.364 RESID 177 (D): N 121.814 121.814 121.346 0.468 RESID 177 (D): HA 4.397 4.397 4.617 -0.220 RESID 177 (D): CA 56.172 56.172 54.000 2.172 RESID 177 (D): CB 40.675 40.675 40.213 0.462 RESID 177 (D): H 8.848 8.848 8.538 0.310 RESID 178 (G): N 111.875 111.875 113.793 -1.918 RESID 178 (G): CA 45.666 45.666 45.250 0.416 RESID 178 (G): H 8.987 8.987 8.091 0.896 RESID 179 (L): N 121.470 121.470 123.543 -2.073 RESID 179 (L): HA 4.488 4.488 4.257 0.231 RESID 179 (L): CA 60.782 60.782 59.017 1.765 RESID 179 (L): CB 42.229 42.229 41.956 0.273 RESID 179 (L): H 7.148 7.148 7.727 -0.579 RESID 180 (D): N 119.476 119.476 118.427 1.049 RESID 180 (D): HA 4.492 4.492 4.226 0.266 RESID 180 (D): CA 57.939 57.939 57.629 0.310 RESID 180 (D): CB 40.713 40.713 40.091 0.622 RESID 180 (D): H 8.874 8.874 8.890 -0.016 RESID 181 (E): N 122.379 122.379 119.688 2.691 RESID 181 (E): HA 4.012 4.012 3.869 0.143 RESID 181 (E): CA 59.969 59.969 59.817 0.152 RESID 181 (E): CB 28.926 28.926 29.311 -0.385 RESID 181 (E): H 8.712 8.712 8.272 0.440 RESID 182 (H): N 118.572 118.572 118.138 0.434 RESID 182 (H): HA 4.754 4.754 4.285 0.469 RESID 182 (H): CA 59.029 59.029 59.169 -0.140 RESID 182 (H): CB 28.848 28.848 29.357 -0.509 RESID 182 (H): H 8.854 8.854 8.197 0.657 RESID 183 (S): N 116.329 116.329 115.005 1.324 RESID 183 (S): HA 4.554 4.554 4.295 0.259 RESID 183 (S): CA 63.604 63.604 62.383 1.222 RESID 183 (S): CB 65.216 65.216 62.670 2.546 RESID 183 (S): H 8.665 8.665 8.573 0.092 RESID 184 (Q): N 122.215 122.215 121.377 0.838 RESID 184 (Q): HA 4.247 4.247 3.996 0.251 RESID 184 (Q): CA 58.960 58.960 58.892 0.068 RESID 184 (Q): CB 28.935 28.935 28.683 0.252 RESID 184 (Q): H 8.714 8.714 8.017 0.697 RESID 185 (A): N 124.432 124.432 123.080 1.352 RESID 185 (A): HA 4.284 4.284 4.109 0.175 RESID 185 (A): CA 55.469 55.469 54.939 0.530 RESID 185 (A): CB 18.374 18.374 18.174 0.200 RESID 185 (A): H 8.258 8.258 7.758 0.500 RESID 186 (L): N 119.941 119.941 118.869 1.072 RESID 186 (L): HA 4.212 4.212 3.842 0.370 RESID 186 (L): CA 58.216 58.216 58.249 -0.033 RESID 186 (L): CB 42.764 42.764 41.709 1.055 RESID 186 (L): H 8.953 8.953 8.208 0.745 RESID 187 (S): N 116.987 116.987 113.902 3.085 RESID 187 (S): HA 4.039 4.039 4.272 -0.233 RESID 187 (S): CA 63.302 63.302 61.887 1.415 RESID 187 (S): CB 62.760 62.760 62.833 -0.073 RESID 187 (S): H 8.935 8.935 8.707 0.228 RESID 188 (G): N 110.215 110.215 110.381 -0.166 RESID 188 (G): CA 47.154 47.154 47.117 0.037 RESID 188 (G): H 8.228 8.228 7.665 0.563 RESID 189 (R): N 122.994 122.994 122.494 0.500 RESID 189 (R): HA 4.237 4.237 4.217 0.020 RESID 189 (R): CA 59.559 59.559 58.690 0.869 RESID 189 (R): CB 30.395 30.395 30.018 0.377 RESID 189 (R): H 7.838 7.838 7.737 0.101 RESID 190 (L): N 119.765 119.765 120.197 -0.432 RESID 190 (L): HA 4.238 4.238 4.243 -0.005 RESID 190 (L): CA 58.219 58.219 58.190 0.029 RESID 190 (L): CB 41.242 41.242 41.134 0.108 RESID 190 (L): H 8.791 8.791 7.870 0.921 RESID 191 (R): N 118.427 118.427 118.084 0.343 RESID 191 (R): HA 4.043 4.043 4.087 -0.044 RESID 191 (R): CA 59.782 59.782 58.866 0.916 RESID 191 (R): CB 30.191 30.191 29.811 0.380 RESID 191 (R): H 8.305 8.305 8.581 -0.276 RESID 192 (A): N 119.414 119.414 122.870 -3.456 RESID 192 (A): HA 4.217 4.217 4.048 0.169 RESID 192 (A): CA 54.716 54.716 54.982 -0.266 RESID 192 (A): CB 18.165 18.165 18.380 -0.215 RESID 192 (A): H 7.414 7.414 7.673 -0.259 RESID 193 (I): N 118.949 118.949 117.713 1.236 RESID 193 (I): HA 3.770 3.770 3.817 -0.047 RESID 193 (I): CA 64.838 64.838 63.935 0.903 RESID 193 (I): CB 39.446 39.446 37.809 1.637 RESID 193 (I): H 7.896 7.896 7.606 0.290 RESID 194 (L): N 116.435 116.435 117.813 -1.378 RESID 194 (L): HA 4.273 4.273 4.122 0.151 RESID 194 (L): CA 55.713 55.713 56.813 -1.100 RESID 194 (L): CB 40.471 40.471 41.564 -1.093 RESID 194 (L): H 8.296 8.296 7.408 0.888 RESID 195 (Q): N 118.580 118.580 117.464 1.116 RESID 195 (Q): HA 4.335 4.335 4.381 -0.046 RESID 195 (Q): CA 56.417 56.417 54.680 1.737 RESID 195 (Q): CB 28.598 28.598 27.325 1.273 RESID 195 (Q): H 7.921 7.921 7.813 0.108 RESID 196 (N): N 118.941 118.941 122.268 -3.327 RESID 196 (N): HA 4.702 4.702 4.542 0.160 RESID 196 (N): CA 53.450 53.450 54.093 -0.643 RESID 196 (N): CB 38.825 38.825 39.503 -0.678 RESID 196 (N): H 8.078 8.078 8.280 -0.202 RESID 197 (Q): N 120.984 120.984 122.499 -1.515 RESID 197 (Q): HA 4.356 4.356 4.049 0.307 RESID 197 (Q): CA 56.166 56.166 58.258 -2.092 RESID 197 (Q): CB 29.496 29.496 28.880 0.616 RESID 197 (Q): H 8.526 8.526 8.709 -0.183 RESID 198 (G): N 109.565 109.565 107.601 1.964 RESID 198 (G): CA 45.384 45.384 45.305 0.079 RESID 198 (G): H 8.467 8.467 8.418 0.049 N HA C CA CB H RESID 3 (A): 1.658 -0.043 ----- -0.874 -0.380 0.013 RESID 4 (S): 3.819 -0.041 ----- -0.248 -0.702 0.267 RESID 5 (P): ----- 0.028 ----- -0.338 -0.168 ----- RESID 6 (A): 3.509 0.017 ----- 0.916 0.131 1.086 RESID 7 (S): -0.552 0.307 ----- -1.087 1.352 -0.309 RESID 8 (G): 1.786 ----- ----- 0.152 ----- 0.062 RESID 9 (P): ----- -0.040 ----- 0.798 0.796 ----- RESID 10 (R): 3.477 0.315 ----- -1.062 0.685 0.523 RESID 11 (H): ----- 0.102 ----- -0.496 -0.714 ----- RESID 12 (L): -1.522 ----- ----- 0.600 1.101 0.060 RESID 13 (M): 2.987 -0.326 ----- -1.719 1.266 1.115 RESID 14 (D): 5.571 -0.935 ----- -1.252 0.677 -0.111 RESID 15 (P): ----- -0.326 ----- 0.320 -0.473 ----- RESID 16 (H): -0.710 -0.163 ----- -0.906 -0.404 0.086 RESID 17 (I): 3.913 -0.172 ----- -1.557 -0.808 -0.713 RESID 18 (F): -0.435 -0.190 ----- 1.218 -0.201 -0.339 RESID 19 (T): 0.041 -0.553 ----- 0.160 -0.239 0.431 RESID 20 (S): -2.859 -0.248 ----- 0.105 0.636 -0.522 RESID 21 (N): -3.191 -0.090 ----- 1.690 3.028 -0.428 RESID 22 (F): 2.708 -0.238 ----- -0.704 -1.580 0.693 RESID 23 (N): -6.168 -0.121 ----- 1.079 -1.936 -1.371 RESID 24 (N): -1.488 0.010 ----- -0.909 -0.399 -1.182 RESID 25 (G): -4.646 ----- ----- 0.206 ----- 0.360 RESID 26 (I): 2.861 -0.427 ----- 0.548 1.895 -0.628 RESID 27 (G): 3.795 ----- ----- 0.352 ----- -0.219 RESID 28 (R): -2.820 ----- ----- -1.576 ----- -1.276 RESID 29 (H): ----- ----- ----- 1.535 -0.240 -0.031 RESID 30 (K): -5.130 0.081 ----- 1.333 1.990 -0.004 RESID 31 (T): 5.487 0.854 ----- 0.141 ----- 1.124 RESID 32 (Y): -1.525 0.151 ----- -0.364 2.725 0.115 RESID 33 (L): -1.574 -0.214 ----- 1.117 2.029 0.590 RESID 34 (C): -1.976 0.438 ----- -0.179 0.557 0.681 RESID 35 (Y): -4.308 1.289 ----- -0.182 2.794 0.658 RESID 36 (E): -7.185 0.467 ----- 1.001 0.388 0.618 RESID 37 (V): -4.785 0.701 ----- -0.452 2.236 0.366 RESID 38 (E): -0.324 0.218 ----- -0.255 0.466 0.614 RESID 39 (R): 2.598 0.634 ----- 0.664 -1.202 0.844 RESID 40 (L): 1.401 0.385 ----- -0.475 -2.014 0.854 RESID 41 (D): 2.642 -0.003 ----- -0.722 -1.074 0.532 RESID 42 (N): 0.920 0.069 ----- 0.849 -0.713 0.004 RESID 43 (G): 3.191 ----- ----- 0.206 ----- 0.322 RESID 44 (T): -4.984 0.162 ----- -0.670 1.600 -0.065 RESID 45 (S): -4.021 0.149 ----- -0.014 0.741 -0.119 RESID 46 (V): -1.122 0.021 ----- 1.295 1.943 0.013 RESID 47 (K): -0.228 -0.085 ----- 1.269 -0.142 0.322 RESID 48 (M): 1.084 0.564 ----- -0.260 -1.874 0.031 RESID 49 (D): 3.269 -0.100 ----- 0.925 0.379 -0.279 RESID 50 (Q): -0.902 ----- ----- ----- ----- 0.784 RESID 51 (H): ----- 0.390 ----- -1.571 ----- -0.043 RESID 52 (R): -1.177 0.485 ----- 0.630 0.303 0.215 RESID 53 (G): 2.861 ----- ----- 0.524 ----- 0.220 RESID 54 (F): -2.883 0.495 ----- -0.377 2.663 0.682 RESID 55 (L): -1.023 0.414 ----- 0.613 0.917 0.969 RESID 56 (H): -1.139 0.066 ----- 0.458 -0.357 0.209 RESID 57 (N): -3.287 -0.082 ----- 0.738 -1.027 0.860 RESID 58 (Q): 7.737 0.335 ----- -2.692 1.853 1.135 RESID 59 (A): ----- -0.087 ----- 0.340 -2.212 ----- RESID 60 (K): -0.156 -0.237 ----- -0.348 0.747 0.388 RESID 61 (N): -0.939 -0.391 ----- 1.003 -1.066 0.160 RESID 62 (L): 0.549 -0.108 ----- -0.171 -0.116 0.055 RESID 63 (L): 1.081 0.058 ----- -0.413 -1.049 0.652 RESID 64 (C): -2.694 -0.340 ----- -1.764 -1.033 -1.017 RESID 65 (G): -0.920 ----- ----- -0.042 ----- -0.865 RESID 66 (F): 1.400 -0.665 ----- -0.183 0.009 0.047 RESID 67 (Y): 2.119 -0.149 ----- 0.178 -1.066 0.181 RESID 69 (R): -2.644 ----- ----- 2.132 -1.055 -0.277 RESID 70 (H): 6.388 0.393 ----- 1.091 2.034 0.030 RESID 71 (A): -1.233 -0.762 ----- 2.642 -0.992 0.063 RESID 72 (E): 1.405 -0.715 ----- 1.560 -0.880 4.182 RESID 73 (L): -3.148 -0.372 ----- -0.411 -2.260 -0.504 RESID 74 (R): -1.404 ----- ----- -0.011 -0.682 -0.420 RESID 75 (F): 0.118 -0.514 ----- 1.808 -0.974 0.795 RESID 76 (L): -0.004 0.509 ----- 1.117 -2.021 0.150 RESID 77 (D): -2.794 -0.063 ----- -0.625 -0.497 -0.031 RESID 78 (L): 2.612 -0.075 ----- -0.629 1.379 0.033 RESID 79 (V): -1.753 -0.248 ----- -0.160 0.102 -0.935 RESID 80 (P): ----- -0.302 ----- 1.037 -1.102 ----- RESID 81 (S): 0.125 0.037 ----- 0.104 0.464 -0.092 RESID 82 (L): 1.950 -0.765 ----- 0.487 -2.911 0.075 RESID 83 (Q): -6.534 -0.173 ----- 0.121 -0.681 -0.193 RESID 84 (L): -2.219 -0.483 ----- -0.946 -3.014 0.646 RESID 85 (D): 0.780 -0.044 ----- -0.410 1.939 -0.238 RESID 86 (P): ----- -0.281 ----- 0.293 -0.567 ----- RESID 87 (A): -1.890 0.310 ----- -1.804 0.470 0.579 RESID 88 (Q): 2.950 0.145 ----- -1.279 0.167 -0.074 RESID 89 (I): 0.884 0.664 ----- -1.063 -0.082 -0.024 RESID 90 (Y): 0.055 0.441 ----- -1.124 -0.085 0.882 RESID 91 (R): -2.453 -0.035 ----- -0.069 -0.061 0.208 RESID 92 (V): 3.756 -0.124 ----- -0.266 -2.086 1.161 RESID 93 (T): -0.358 0.626 ----- -0.319 0.692 0.817 RESID 94 (W): -3.027 0.638 ----- -2.633 2.711 0.027 RESID 95 (F): -0.639 0.640 ----- -0.596 -1.088 0.891 RESID 96 (I): 3.414 0.765 ----- -1.451 5.060 0.523 RESID 97 (S): 3.995 -1.053 ----- 1.915 -0.151 0.552 RESID 98 (W): -6.874 0.059 ----- -2.042 3.255 -1.231 RESID 99 (S): -5.168 ----- ----- 0.106 -0.395 0.362 RESID 100 (P): ----- ----- ----- -1.598 2.483 ----- RESID 101 (C): 4.308 ----- ----- 0.978 -0.091 0.570 RESID 102 (F): -6.478 ----- ----- 2.565 -1.843 1.477 RESID 103 (S): -4.598 -0.474 ----- 1.111 -2.876 1.796 RESID 104 (W): -5.448 -1.062 ----- 1.388 -0.820 -0.598 RESID 105 (G): -2.242 ----- ----- -0.837 ----- -1.246 RESID 106 (C): -1.031 -0.942 ----- 5.739 2.132 -1.036 RESID 107 (A): -4.293 -0.248 ----- 1.933 0.358 0.148 RESID 108 (G): -3.036 ----- ----- -0.177 ----- 0.179 RESID 109 (E): 0.970 0.105 ----- 0.402 0.800 0.184 RESID 110 (V): 2.161 0.010 ----- 0.343 -0.777 1.243 RESID 111 (R): 1.348 -0.166 ----- 0.787 -0.132 0.673 RESID 112 (A): -1.927 0.016 ----- 0.496 -0.145 -0.349 RESID 113 (F): -0.776 -0.217 ----- 0.645 -0.129 0.402 RESID 114 (L): 1.141 -0.310 ----- 0.013 -0.802 0.384 RESID 115 (Q): 0.421 -0.004 ----- -0.158 -0.463 -0.070 RESID 116 (E): 0.217 0.015 ----- 0.658 0.051 -0.284 RESID 117 (N): 1.678 0.287 ----- -0.651 -0.648 0.114 RESID 118 (T): -4.631 0.146 ----- 0.416 0.504 -0.248 RESID 119 (H): 2.389 -0.269 ----- 0.735 0.356 1.313 RESID 120 (V): 0.545 -0.041 ----- 1.221 0.088 0.025 RESID 121 (R): -3.517 0.256 ----- -1.389 -1.995 0.682 RESID 122 (L): 7.825 0.004 ----- 0.304 1.659 1.037 RESID 123 (R): 9.638 0.388 ----- -0.478 0.763 1.093 RESID 124 (I): 1.100 0.322 ----- 0.753 1.674 0.539 RESID 125 (F): -0.381 -0.302 ----- 0.226 -1.004 1.292 RESID 126 (A): -3.000 0.586 ----- -1.327 0.632 0.563 RESID 127 (A): -1.769 0.282 ----- 1.706 -0.229 -0.186 RESID 128 (R): -9.647 ----- ----- -0.215 4.114 -0.707 RESID 129 (I): -2.665 -0.003 ----- 0.411 1.161 -0.025 RESID 130 (Y): 1.693 0.908 ----- -0.222 -3.631 -0.036 RESID 131 (D): -3.302 -0.932 ----- 0.669 0.254 0.172 RESID 132 (Y): -5.420 -0.653 ----- -1.028 -0.918 -1.757 RESID 133 (D): 2.615 ----- ----- -2.301 2.253 -0.914 RESID 134 (P): ----- -0.368 ----- -0.385 0.050 ----- RESID 135 (L): 2.204 0.515 ----- -1.054 -0.920 0.815 RESID 136 (Y): -4.177 0.076 ----- -0.418 -0.354 0.424 RESID 137 (K): 3.576 ----- ----- 1.036 -1.069 0.011 RESID 138 (E): 3.238 ----- ----- 0.534 -1.702 0.666 RESID 139 (A): -2.466 -0.117 ----- -0.168 1.928 -0.122 RESID 140 (L): -2.721 ----- ----- 0.360 -0.661 -0.313 RESID 141 (Q): 0.402 -0.161 ----- 0.826 -0.602 0.665 RESID 142 (M): -1.278 0.204 ----- -0.190 0.529 0.014 RESID 143 (L): 0.935 0.455 ----- -0.207 -0.109 -0.313 RESID 144 (R): 3.155 0.501 ----- -0.034 -1.687 0.557 RESID 145 (D): 5.106 -0.093 ----- 0.990 -1.600 1.178 RESID 146 (A): -0.700 0.090 ----- -0.310 -0.793 0.245 RESID 147 (G): -1.152 ----- ----- -0.045 ----- 0.291 RESID 148 (A): 0.580 0.295 ----- -0.288 -1.405 0.758 RESID 149 (Q): 2.680 -0.052 ----- -0.186 -1.509 0.115 RESID 150 (V): 3.266 0.184 ----- -0.382 -0.909 0.301 RESID 151 (S): -1.671 0.305 ----- 0.287 -0.506 0.306 RESID 152 (I): -0.845 0.568 ----- -3.958 -2.782 -0.058 RESID 153 (M): -6.425 -0.377 ----- 2.642 2.311 0.076 RESID 154 (T): -3.043 0.302 ----- 0.176 2.114 1.737 RESID 155 (Y): -1.467 -0.082 ----- 2.165 1.008 0.891 RESID 156 (D): -1.930 0.413 ----- 0.858 0.772 -0.304 RESID 157 (E): -1.928 -0.038 ----- 1.048 1.965 -0.708 RESID 158 (F): -0.319 -0.072 ----- 1.038 1.597 -0.172 RESID 159 (K): -0.431 0.113 ----- -0.855 -0.405 0.284 RESID 160 (H): -2.778 -0.035 ----- 0.536 -1.791 0.048 RESID 161 (C): -0.128 0.580 ----- 0.675 1.555 -0.342 RESID 162 (W): 0.988 0.325 ----- 0.365 -0.326 -0.014 RESID 163 (D): -5.341 0.356 ----- 0.497 0.453 0.460 RESID 164 (T): -2.416 -0.016 ----- -0.076 1.798 -0.316 RESID 165 (F): -1.891 -0.042 ----- 0.640 0.950 1.024 RESID 166 (V): -0.206 -0.255 ----- 1.189 -3.503 -0.200 RESID 167 (D): 0.500 -0.660 ----- -3.168 -0.965 0.220 RESID 168 (H): 0.857 0.068 ----- -1.985 2.254 -0.644 RESID 169 (Q): 3.234 -0.296 ----- -0.030 -0.626 0.183 RESID 170 (G): 10.289 ----- ----- 0.465 ----- 6.273 RESID 171 (C): 1.842 -0.304 ----- 1.474 -0.975 0.762 RESID 172 (P): ----- -0.275 ----- -0.282 -0.010 ----- RESID 173 (F): 1.274 -0.590 ----- -1.807 -0.472 0.740 RESID 174 (Q): 4.650 -0.148 ----- -1.921 0.291 0.129 RESID 175 (P): ----- -0.723 ----- -0.405 ----- ----- RESID 176 (W): -6.176 -0.159 ----- 0.183 -0.614 -1.364 RESID 177 (D): 0.468 -0.220 ----- 2.172 0.462 0.310 RESID 178 (G): -1.918 ----- ----- 0.416 ----- 0.896 RESID 179 (L): -2.073 0.231 ----- 1.765 0.273 -0.579 RESID 180 (D): 1.049 0.266 ----- 0.310 0.622 -0.016 RESID 181 (E): 2.691 0.143 ----- 0.152 -0.385 0.440 RESID 182 (H): 0.434 0.469 ----- -0.140 -0.509 0.657 RESID 183 (S): 1.324 0.259 ----- 1.222 2.546 0.092 RESID 184 (Q): 0.838 0.251 ----- 0.068 0.252 0.697 RESID 185 (A): 1.352 0.175 ----- 0.530 0.200 0.500 RESID 186 (L): 1.072 0.370 ----- -0.033 1.055 0.745 RESID 187 (S): 3.085 -0.233 ----- 1.415 -0.073 0.228 RESID 188 (G): -0.166 ----- ----- 0.037 ----- 0.563 RESID 189 (R): 0.500 0.020 ----- 0.869 0.377 0.101 RESID 190 (L): -0.432 -0.005 ----- 0.029 0.108 0.921 RESID 191 (R): 0.343 -0.044 ----- 0.916 0.380 -0.276 RESID 192 (A): -3.456 0.169 ----- -0.266 -0.215 -0.259 RESID 193 (I): 1.236 -0.047 ----- 0.903 1.637 0.290 RESID 194 (L): -1.378 0.151 ----- -1.100 -1.093 0.888 RESID 195 (Q): 1.116 -0.046 ----- 1.737 1.273 0.108 RESID 196 (N): -3.327 0.160 ----- -0.643 -0.678 -0.202 RESID 197 (Q): -1.515 0.307 ----- -2.092 0.616 -0.183 RESID 198 (G): 1.964 ----- ----- 0.079 ----- 0.049 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 182 Average Difference: 0.228 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 193 Average Difference: -0.041 +/- 0.387 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: 195 Average Difference: -0.096 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 178 Average Difference: -0.081 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 184 Average Difference: -0.240 +/- 0.808 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.591 -0.217 RESID 2 (E): CA 56.348 56.348 56.421 -0.073 RESID 2 (E): CB 30.453 30.453 31.355 -0.902 RESID 3 (A): N 125.932 125.932 129.158 -3.226 RESID 3 (A): HA 4.350 4.350 4.051 0.299 RESID 3 (A): CA 52.407 52.407 53.626 -1.219 RESID 3 (A): CB 19.580 19.580 18.619 0.961 RESID 3 (A): H 8.526 8.526 8.545 -0.019 RESID 4 (S): N 116.729 116.729 115.299 1.430 RESID 4 (S): HA 4.766 4.766 4.706 0.060 RESID 4 (S): CA 56.283 56.283 57.114 -0.831 RESID 4 (S): CB 63.278 63.278 65.232 -1.954 RESID 4 (S): H 8.397 8.397 8.313 0.084 RESID 5 (P): HA 4.446 4.446 4.563 -0.117 RESID 5 (P): CA 63.306 63.306 63.049 0.257 RESID 5 (P): CB 32.097 32.097 31.959 0.138 RESID 6 (A): N 124.236 124.236 127.823 -3.587 RESID 6 (A): HA 4.333 4.333 4.356 -0.023 RESID 6 (A): CA 52.563 52.563 51.904 0.659 RESID 6 (A): CB 19.334 19.334 19.418 -0.084 RESID 6 (A): H 8.411 8.411 8.458 -0.047 RESID 7 (S): N 114.497 114.497 116.535 -2.038 RESID 7 (S): HA 4.475 4.475 4.449 0.026 RESID 7 (S): CA 58.258 58.258 57.918 0.340 RESID 7 (S): CB 64.174 64.174 64.046 0.128 RESID 7 (S): H 8.195 8.195 8.212 -0.017 RESID 8 (G): N 110.497 110.497 107.003 3.494 RESID 8 (G): CA 44.846 44.846 44.993 -0.147 RESID 8 (G): H 8.226 8.226 8.542 -0.316 RESID 9 (P): HA 4.449 4.449 4.596 -0.147 RESID 9 (P): CA 63.434 63.434 62.467 0.967 RESID 9 (P): CB 32.193 32.193 31.447 0.746 RESID 10 (R): N 120.534 120.534 119.951 0.583 RESID 10 (R): HA 4.341 4.341 4.127 0.214 RESID 10 (R): CA 56.016 56.016 56.284 -0.268 RESID 10 (R): CB 30.809 30.809 30.770 0.039 RESID 10 (R): H 8.469 8.469 7.229 1.240 RESID 11 (H): HA 4.825 4.825 4.739 0.086 RESID 11 (H): CA 55.461 55.461 54.813 0.648 RESID 11 (H): CB 30.191 30.191 28.526 1.665 RESID 12 (L): N 122.284 122.284 123.392 -1.108 RESID 12 (L): CA 53.609 53.609 53.379 0.230 RESID 12 (L): CB 45.030 45.030 43.803 1.227 RESID 12 (L): H 8.250 8.250 8.031 0.219 RESID 13 (M): N 121.493 121.493 117.614 3.879 RESID 13 (M): HA 4.038 4.038 4.402 -0.364 RESID 13 (M): CA 54.449 54.449 55.023 -0.574 RESID 13 (M): CB 35.015 35.015 32.672 2.342 RESID 13 (M): H 8.955 8.955 8.285 0.670 RESID 14 (D): N 127.113 127.113 121.592 5.521 RESID 14 (D): HA 4.100 4.100 4.673 -0.573 RESID 14 (D): CA 52.456 52.456 52.815 -0.359 RESID 14 (D): CB 42.510 42.510 40.337 2.173 RESID 14 (D): H 8.514 8.514 8.561 -0.047 RESID 15 (P): HA 3.853 3.853 4.162 -0.309 RESID 15 (P): CA 66.654 66.654 66.355 0.299 RESID 15 (P): CB 31.651 31.651 31.817 -0.166 RESID 16 (H): N 115.776 115.776 115.572 0.204 RESID 16 (H): HA 4.278 4.278 4.628 -0.350 RESID 16 (H): CA 58.918 58.918 58.635 0.283 RESID 16 (H): CB 29.208 29.208 28.595 0.613 RESID 16 (H): H 8.591 8.591 7.456 1.135 RESID 17 (I): N 122.675 122.675 120.882 1.793 RESID 17 (I): HA 3.484 3.484 3.759 -0.275 RESID 17 (I): CA 63.226 63.226 64.624 -1.398 RESID 17 (I): CB 36.097 36.097 36.785 -0.688 RESID 17 (I): H 7.558 7.558 8.016 -0.458 RESID 18 (F): N 120.513 120.513 120.145 0.368 RESID 18 (F): HA 4.003 4.003 4.221 -0.218 RESID 18 (F): CA 62.804 62.804 62.441 0.364 RESID 18 (F): CB 39.640 39.640 39.529 0.111 RESID 18 (F): H 7.831 7.831 8.487 -0.656 RESID 19 (T): N 114.555 114.555 116.602 -2.047 RESID 19 (T): HA 3.657 3.657 4.222 -0.565 RESID 19 (T): CA 66.485 66.485 66.876 -0.391 RESID 19 (T): CB 68.345 68.345 68.786 -0.441 RESID 19 (T): H 9.036 9.036 8.291 0.745 RESID 20 (S): N 113.030 113.030 116.858 -3.828 RESID 20 (S): HA 4.062 4.062 4.083 -0.021 RESID 20 (S): CA 60.610 60.610 61.299 -0.689 RESID 20 (S): CB 63.843 63.843 63.172 0.671 RESID 20 (S): H 7.809 7.809 8.499 -0.690 RESID 21 (N): N 115.629 115.629 121.994 -6.365 RESID 21 (N): HA 4.411 4.411 4.312 0.099 RESID 21 (N): CA 56.989 56.989 55.346 1.643 RESID 21 (N): CB 41.580 41.580 38.006 3.574 RESID 21 (N): H 7.362 7.362 7.714 -0.352 RESID 22 (F): N 117.773 117.773 116.179 1.594 RESID 22 (F): HA 4.273 4.273 4.406 -0.133 RESID 22 (F): CA 56.460 56.460 58.091 -1.631 RESID 22 (F): CB 37.830 37.830 38.394 -0.564 RESID 22 (F): H 8.296 8.296 8.231 0.065 RESID 23 (N): N 115.026 115.026 120.006 -4.980 RESID 23 (N): HA 4.529 4.529 4.276 0.253 RESID 23 (N): CA 53.642 53.642 53.001 0.641 RESID 23 (N): CB 36.623 36.623 38.593 -1.970 RESID 23 (N): H 6.097 6.097 7.445 -1.348 RESID 24 (N): N 122.900 122.900 123.837 -0.937 RESID 24 (N): HA 4.433 4.433 4.178 0.255 RESID 24 (N): CA 53.273 53.273 53.168 0.105 RESID 24 (N): CB 37.892 37.892 37.764 0.127 RESID 24 (N): H 7.083 7.083 7.350 -0.267 RESID 25 (G): N 105.587 105.587 112.326 -6.739 RESID 25 (G): CA 44.865 44.865 44.598 0.267 RESID 25 (G): H 8.520 8.520 8.515 0.005 RESID 26 (I): N 120.182 120.182 116.769 3.413 RESID 26 (I): HA 4.174 4.174 4.511 -0.337 RESID 26 (I): CA 60.443 60.443 59.098 1.345 RESID 26 (I): CB 40.515 40.515 39.508 1.007 RESID 26 (I): H 6.944 6.944 7.288 -0.344 RESID 27 (G): N 111.665 111.665 106.202 5.463 RESID 27 (G): CA 45.319 45.319 45.049 0.270 RESID 27 (G): H 8.457 8.457 8.289 0.168 RESID 28 (R): N 117.565 117.565 120.074 -2.509 RESID 28 (R): CA 53.565 53.565 55.842 -2.277 RESID 28 (R): H 6.741 6.741 7.722 -0.981 RESID 29 (H): CA 58.003 58.003 56.016 1.987 RESID 29 (H): CB 29.044 29.044 31.054 -2.010 RESID 29 (H): H 8.636 8.636 8.335 0.301 RESID 30 (K): N 119.344 119.344 121.063 -1.719 RESID 30 (K): HA 4.421 4.421 4.217 0.204 RESID 30 (K): CA 56.864 56.864 55.990 0.874 RESID 30 (K): CB 35.191 35.191 34.229 0.962 RESID 30 (K): H 7.870 7.870 8.034 -0.164 RESID 31 (T): N 118.233 118.233 116.466 1.767 RESID 31 (T): HA 4.125 4.125 3.438 0.687 RESID 31 (T): CA 63.175 63.175 62.637 0.538 RESID 31 (T): H 8.436 8.436 7.582 0.854 RESID 32 (Y): N 124.026 124.026 123.663 0.363 RESID 32 (Y): HA 4.936 4.936 4.829 0.107 RESID 32 (Y): CA 57.501 57.501 57.407 0.094 RESID 32 (Y): CB 44.404 44.404 42.449 1.955 RESID 32 (Y): H 8.244 8.244 8.698 -0.454 RESID 33 (L): N 125.428 125.428 125.383 0.045 RESID 33 (L): HA 5.079 5.079 5.283 -0.204 RESID 33 (L): CA 54.838 54.838 53.530 1.308 RESID 33 (L): CB 46.984 46.984 45.412 1.572 RESID 33 (L): H 9.232 9.232 8.332 0.900 RESID 34 (C): N 125.975 125.975 126.949 -0.974 RESID 34 (C): HA 5.006 5.006 5.049 -0.043 RESID 34 (C): CA 57.145 57.145 55.351 1.794 RESID 34 (C): CB 28.302 28.302 26.602 1.700 RESID 34 (C): H 9.640 9.640 9.005 0.635 RESID 35 (Y): N 121.183 121.183 122.053 -0.870 RESID 35 (Y): HA 6.488 6.488 5.578 0.910 RESID 35 (Y): CA 54.782 54.782 54.882 -0.100 RESID 35 (Y): CB 43.090 43.090 40.131 2.959 RESID 35 (Y): H 9.094 9.094 8.469 0.625 RESID 36 (E): N 115.538 115.538 123.624 -8.086 RESID 36 (E): HA 5.435 5.435 4.902 0.533 RESID 36 (E): CA 55.391 55.391 54.816 0.575 RESID 36 (E): CB 34.544 34.544 34.163 0.381 RESID 36 (E): H 8.977 8.977 8.973 0.004 RESID 37 (V): N 121.600 121.600 125.677 -4.077 RESID 37 (V): HA 5.159 5.159 4.689 0.470 RESID 37 (V): CA 62.048 62.048 61.145 0.902 RESID 37 (V): CB 35.070 35.070 33.255 1.815 RESID 37 (V): H 9.271 9.271 8.968 0.303 RESID 38 (E): N 125.227 125.227 125.173 0.054 RESID 38 (E): HA 5.218 5.218 5.011 0.207 RESID 38 (E): CA 54.252 54.252 54.434 -0.182 RESID 38 (E): CB 34.927 34.927 34.321 0.606 RESID 38 (E): H 9.114 9.114 8.555 0.559 RESID 39 (R): N 124.872 124.872 121.491 3.381 RESID 39 (R): HA 5.365 5.365 4.141 1.224 RESID 39 (R): CA 55.247 55.247 54.384 0.863 RESID 39 (R): CB 32.565 32.565 33.146 -0.581 RESID 39 (R): H 9.215 9.215 8.129 1.087 RESID 40 (L): N 126.510 126.510 125.819 0.691 RESID 40 (L): HA 4.753 4.753 4.416 0.337 RESID 40 (L): CA 54.323 54.323 54.593 -0.270 RESID 40 (L): CB 40.843 40.843 43.460 -2.617 RESID 40 (L): H 8.659 8.659 7.939 0.720 RESID 41 (D): N 124.410 124.410 126.051 -1.641 RESID 41 (D): HA 4.793 4.793 4.755 0.038 RESID 41 (D): CA 53.218 53.218 52.935 0.283 RESID 41 (D): CB 41.733 41.733 42.188 -0.455 RESID 41 (D): H 8.575 8.575 8.135 0.440 RESID 42 (N): N 123.319 123.319 125.058 -1.739 RESID 42 (N): HA 4.420 4.420 4.391 0.029 RESID 42 (N): CA 54.173 54.173 53.282 0.890 RESID 42 (N): CB 37.847 37.847 37.999 -0.152 RESID 42 (N): H 9.048 9.048 8.713 0.335 RESID 43 (G): N 106.044 106.044 103.642 2.402 RESID 43 (G): CA 45.394 45.394 45.504 -0.110 RESID 43 (G): H 8.548 8.548 8.500 0.048 RESID 44 (T): N 115.893 115.893 119.479 -3.586 RESID 44 (T): HA 4.524 4.524 4.333 0.191 RESID 44 (T): CA 61.285 61.285 61.572 -0.287 RESID 44 (T): CB 70.572 70.572 68.924 1.648 RESID 44 (T): H 7.833 7.833 7.810 0.023 RESID 45 (S): N 119.589 119.589 123.939 -4.350 RESID 45 (S): HA 4.804 4.804 5.038 -0.234 RESID 45 (S): CA 58.080 58.080 57.880 0.200 RESID 45 (S): CB 64.265 64.265 63.432 0.833 RESID 45 (S): H 8.590 8.590 8.583 0.007 RESID 46 (V): N 125.827 125.827 127.814 -1.987 RESID 46 (V): HA 4.293 4.293 4.115 0.178 RESID 46 (V): CA 61.843 61.843 60.706 1.137 RESID 46 (V): CB 33.517 33.517 31.676 1.841 RESID 46 (V): H 9.034 9.034 8.810 0.224 RESID 47 (K): N 126.528 126.528 128.268 -1.740 RESID 47 (K): HA 4.285 4.285 4.223 0.062 RESID 47 (K): CA 57.665 57.665 56.797 0.868 RESID 47 (K): CB 32.792 32.792 32.640 0.152 RESID 47 (K): H 8.738 8.738 8.448 0.290 RESID 48 (M): N 122.645 122.645 125.164 -2.519 RESID 48 (M): HA 5.195 5.195 4.444 0.751 RESID 48 (M): CA 54.747 54.747 56.291 -1.544 RESID 48 (M): CB 32.379 32.379 33.335 -0.956 RESID 48 (M): H 8.334 8.334 8.157 0.177 RESID 49 (D): N 123.713 123.713 120.400 3.313 RESID 49 (D): HA 4.424 4.424 4.550 -0.126 RESID 49 (D): CA 56.610 56.610 55.635 0.975 RESID 49 (D): CB 41.034 41.034 41.096 -0.062 RESID 49 (D): H 8.575 8.575 8.642 -0.067 RESID 50 (Q): N 117.540 117.540 119.631 -2.091 RESID 50 (Q): H 9.110 9.110 8.466 0.644 RESID 51 (H): HA 5.151 5.151 4.749 0.402 RESID 51 (H): CA 54.834 54.834 56.566 -1.732 RESID 51 (H): H 8.031 8.031 8.341 -0.310 RESID 52 (R): N 117.888 117.888 120.845 -2.957 RESID 52 (R): HA 5.237 5.237 4.484 0.753 RESID 52 (R): CA 55.055 55.055 55.254 -0.199 RESID 52 (R): CB 33.054 33.054 32.609 0.445 RESID 52 (R): H 7.685 7.685 7.600 0.085 RESID 53 (G): N 108.573 108.573 105.489 3.084 RESID 53 (G): CA 45.708 45.708 45.347 0.361 RESID 53 (G): H 7.529 7.529 7.136 0.393 RESID 54 (F): N 113.146 113.146 115.623 -2.477 RESID 54 (F): HA 5.995 5.995 5.657 0.338 RESID 54 (F): CA 55.856 55.856 56.078 -0.222 RESID 54 (F): CB 44.363 44.363 42.016 2.347 RESID 54 (F): H 8.287 8.287 8.012 0.275 RESID 55 (L): N 119.389 119.389 120.239 -0.850 RESID 55 (L): HA 4.695 4.695 4.159 0.536 RESID 55 (L): CA 53.712 53.712 52.623 1.089 RESID 55 (L): CB 46.628 46.628 46.601 0.027 RESID 55 (L): H 9.452 9.452 8.943 0.509 RESID 56 (H): N 114.176 114.176 113.787 0.389 RESID 56 (H): HA 5.439 5.439 4.913 0.526 RESID 56 (H): CA 53.465 53.465 53.553 -0.088 RESID 56 (H): CB 31.467 31.467 31.223 0.244 RESID 56 (H): H 7.709 7.709 7.559 0.150 RESID 57 (N): N 116.522 116.522 121.149 -4.627 RESID 57 (N): HA 4.415 4.415 4.288 0.127 RESID 57 (N): CA 54.184 54.184 54.385 -0.201 RESID 57 (N): CB 38.662 38.662 39.467 -0.805 RESID 57 (N): H 8.684 8.684 8.230 0.454 RESID 58 (Q): N 122.850 122.850 119.454 3.396 RESID 58 (Q): HA 4.389 4.389 4.437 -0.048 RESID 58 (Q): CA 54.853 54.853 55.808 -0.955 RESID 58 (Q): CB 30.382 30.382 31.884 -1.502 RESID 58 (Q): H 9.099 9.099 7.923 1.176 RESID 59 (A): HA 4.300 4.300 4.718 -0.418 RESID 59 (A): CA 52.504 52.504 52.541 -0.037 RESID 59 (A): CB 19.421 19.421 19.537 -0.116 RESID 60 (K): N 119.998 119.998 119.045 0.953 RESID 60 (K): HA 3.776 3.776 4.439 -0.663 RESID 60 (K): CA 56.301 56.301 56.736 -0.435 RESID 60 (K): CB 32.816 32.816 33.018 -0.202 RESID 60 (K): H 8.344 8.344 8.022 0.322 RESID 61 (N): N 119.688 119.688 118.667 1.021 RESID 61 (N): HA 4.455 4.455 4.964 -0.509 RESID 61 (N): CA 52.904 52.904 53.158 -0.255 RESID 61 (N): CB 38.537 38.537 39.672 -1.135 RESID 61 (N): H 8.643 8.643 8.533 0.110 RESID 62 (L): N 124.761 124.761 117.508 7.253 RESID 62 (L): HA 3.934 3.934 4.397 -0.463 RESID 62 (L): CA 57.245 57.245 56.920 0.325 RESID 62 (L): CB 40.943 40.943 41.629 -0.686 RESID 62 (L): H 8.873 8.873 8.189 0.684 RESID 63 (L): N 120.312 120.312 118.363 1.949 RESID 63 (L): HA 4.199 4.199 4.314 -0.115 RESID 63 (L): CA 57.077 57.077 56.140 0.937 RESID 63 (L): CB 41.257 41.257 40.918 0.339 RESID 63 (L): H 8.145 8.145 7.338 0.807 RESID 64 (C): N 113.898 113.898 117.781 -3.883 RESID 64 (C): HA 4.171 4.171 4.381 -0.210 RESID 64 (C): CA 57.784 57.784 60.378 -2.594 RESID 64 (C): CB 28.718 28.718 28.130 0.588 RESID 64 (C): H 7.376 7.376 8.195 -0.819 RESID 65 (G): N 108.894 108.894 108.505 0.389 RESID 65 (G): CA 45.983 45.983 45.133 0.850 RESID 65 (G): H 7.789 7.789 7.422 0.367 RESID 66 (F): N 118.711 118.711 123.218 -4.507 RESID 66 (F): HA 3.917 3.917 4.288 -0.371 RESID 66 (F): CA 55.940 55.940 56.908 -0.968 RESID 66 (F): CB 40.268 40.268 36.916 3.353 RESID 66 (F): H 7.699 7.699 7.805 -0.106 RESID 67 (Y): N 124.623 124.623 122.205 2.418 RESID 67 (Y): HA 4.300 4.300 4.277 0.023 RESID 67 (Y): CA 58.764 58.764 58.544 0.220 RESID 67 (Y): CB 38.153 38.153 38.237 -0.084 RESID 67 (Y): H 8.568 8.568 6.749 1.819 RESID 69 (R): N 121.427 121.427 124.503 -3.076 RESID 69 (R): CA 57.057 57.057 54.429 2.628 RESID 69 (R): CB 32.296 32.296 34.342 -2.046 RESID 69 (R): H 8.313 8.313 7.691 0.622 RESID 70 (H): N 128.351 128.351 119.387 8.964 RESID 70 (H): HA 4.782 4.782 4.633 0.149 RESID 70 (H): CA 56.716 56.716 54.763 1.953 RESID 70 (H): CB 31.776 31.776 30.642 1.134 RESID 70 (H): H 9.182 9.182 8.072 1.110 RESID 71 (A): N 125.649 125.649 124.389 1.260 RESID 71 (A): HA 3.357 3.357 3.947 -0.590 RESID 71 (A): CA 55.782 55.782 55.423 0.359 RESID 71 (A): CB 18.010 18.010 18.531 -0.521 RESID 71 (A): H 8.968 8.968 9.124 -0.156 RESID 72 (E): N 119.941 119.941 118.605 1.336 RESID 72 (E): HA 2.977 2.977 3.843 -0.866 RESID 72 (E): CA 60.956 60.956 59.527 1.429 RESID 72 (E): CB 28.006 28.006 29.314 -1.308 RESID 72 (E): H 12.692 12.692 8.596 4.096 RESID 73 (L): N 114.882 114.882 119.206 -4.324 RESID 73 (L): HA 3.585 3.585 3.967 -0.382 RESID 73 (L): CA 56.661 56.661 58.005 -1.344 RESID 73 (L): CB 39.245 39.245 41.801 -2.556 RESID 73 (L): H 6.637 6.637 7.413 -0.776 RESID 74 (R): N 117.799 117.799 117.626 0.173 RESID 74 (R): CA 59.042 59.042 59.169 -0.127 RESID 74 (R): CB 29.175 29.175 30.049 -0.874 RESID 74 (R): H 7.556 7.556 7.607 -0.051 RESID 75 (F): N 119.783 119.783 121.219 -1.436 RESID 75 (F): HA 3.561 3.561 4.085 -0.524 RESID 75 (F): CA 61.674 61.674 59.683 1.991 RESID 75 (F): CB 38.038 38.038 38.807 -0.769 RESID 75 (F): H 8.233 8.233 8.038 0.195 RESID 76 (L): N 119.526 119.526 120.473 -0.947 RESID 76 (L): HA 3.558 3.558 3.043 0.515 RESID 76 (L): CA 58.039 58.039 57.370 0.669 RESID 76 (L): CB 39.016 39.016 41.488 -2.472 RESID 76 (L): H 7.629 7.629 7.627 0.002 RESID 77 (D): N 118.215 118.215 120.275 -2.060 RESID 77 (D): HA 4.158 4.158 4.243 -0.085 RESID 77 (D): CA 56.400 56.400 56.760 -0.360 RESID 77 (D): CB 40.368 40.368 40.639 -0.271 RESID 77 (D): H 8.190 8.190 7.684 0.506 RESID 78 (L): N 117.496 117.496 115.765 1.731 RESID 78 (L): HA 4.290 4.290 4.545 -0.255 RESID 78 (L): CA 54.985 54.985 55.862 -0.877 RESID 78 (L): CB 42.401 42.401 42.367 0.034 RESID 78 (L): H 7.252 7.252 7.581 -0.329 RESID 79 (V): N 120.915 120.915 123.667 -2.752 RESID 79 (V): HA 3.223 3.223 3.818 -0.595 RESID 79 (V): CA 68.528 68.528 68.192 0.336 RESID 79 (V): CB 29.120 29.120 29.472 -0.352 RESID 79 (V): H 7.179 7.179 8.013 -0.834 RESID 80 (P): HA 3.975 3.975 4.351 -0.376 RESID 80 (P): CA 66.787 66.787 65.638 1.149 RESID 80 (P): CB 29.808 29.808 31.200 -1.392 RESID 81 (S): N 112.727 112.727 111.692 1.035 RESID 81 (S): HA 4.314 4.314 4.414 -0.100 RESID 81 (S): CA 60.618 60.618 59.704 0.914 RESID 81 (S): CB 63.450 63.450 63.821 -0.371 RESID 81 (S): H 7.828 7.828 7.682 0.146 RESID 82 (L): N 120.918 120.918 120.885 0.033 RESID 82 (L): HA 3.874 3.874 4.478 -0.604 RESID 82 (L): CA 55.492 55.492 54.741 0.751 RESID 82 (L): CB 40.211 40.211 43.060 -2.849 RESID 82 (L): H 7.912 7.912 7.449 0.463 RESID 83 (Q): N 111.397 111.397 118.058 -6.661 RESID 83 (Q): HA 3.808 3.808 3.891 -0.083 RESID 83 (Q): CA 56.166 56.166 56.006 0.160 RESID 83 (Q): CB 26.668 26.668 27.048 -0.380 RESID 83 (Q): H 7.458 7.458 7.566 -0.108 RESID 84 (L): N 118.520 118.520 120.852 -2.332 RESID 84 (L): HA 3.719 3.719 4.044 -0.325 RESID 84 (L): CA 54.742 54.742 56.445 -1.703 RESID 84 (L): CB 39.245 39.245 42.490 -3.245 RESID 84 (L): H 8.736 8.736 8.250 0.486 RESID 85 (D): N 126.187 126.187 121.970 4.217 RESID 85 (D): HA 4.883 4.883 5.043 -0.160 RESID 85 (D): CA 51.346 51.346 51.830 -0.484 RESID 85 (D): CB 42.948 42.948 41.532 1.416 RESID 85 (D): H 8.415 8.415 8.371 0.044 RESID 86 (P): HA 3.928 3.928 3.746 0.182 RESID 86 (P): CA 63.638 63.638 64.177 -0.539 RESID 86 (P): CB 31.286 31.286 31.405 -0.119 RESID 87 (A): N 121.030 121.030 118.572 2.458 RESID 87 (A): HA 4.418 4.418 4.100 0.318 RESID 87 (A): CA 52.172 52.172 53.808 -1.636 RESID 87 (A): CB 19.348 19.348 18.917 0.431 RESID 87 (A): H 8.504 8.504 7.925 0.579 RESID 88 (Q): N 119.601 119.601 113.095 6.506 RESID 88 (Q): HA 4.522 4.522 4.616 -0.094 RESID 88 (Q): CA 53.434 53.434 53.812 -0.378 RESID 88 (Q): CB 30.049 30.049 31.277 -1.228 RESID 88 (Q): H 8.125 8.125 7.589 0.536 RESID 89 (I): N 118.195 118.195 118.813 -0.618 RESID 89 (I): HA 4.969 4.969 4.901 0.068 RESID 89 (I): CA 59.541 59.541 59.189 0.352 RESID 89 (I): CB 39.252 39.252 38.477 0.775 RESID 89 (I): H 8.099 8.099 8.557 -0.458 RESID 90 (Y): N 122.421 122.421 123.406 -0.985 RESID 90 (Y): HA 5.361 5.361 5.093 0.268 RESID 90 (Y): CA 56.040 56.040 57.443 -1.403 RESID 90 (Y): CB 42.826 42.826 43.971 -1.145 RESID 90 (Y): H 8.892 8.892 8.422 0.470 RESID 91 (R): N 121.043 121.043 121.595 -0.552 RESID 91 (R): HA 5.243 5.243 4.913 0.330 RESID 91 (R): CA 54.535 54.535 55.442 -0.907 RESID 91 (R): CB 33.132 33.132 33.221 -0.089 RESID 91 (R): H 9.327 9.327 9.171 0.156 RESID 92 (V): N 132.287 132.287 125.811 6.476 RESID 92 (V): HA 4.924 4.924 5.277 -0.353 RESID 92 (V): CA 60.905 60.905 60.652 0.253 RESID 92 (V): CB 32.853 32.853 32.183 0.670 RESID 92 (V): H 9.668 9.668 8.338 1.330 RESID 93 (T): N 124.468 124.468 123.961 0.507 RESID 93 (T): HA 5.264 5.264 4.728 0.536 RESID 93 (T): CA 61.616 61.616 62.911 -1.295 RESID 93 (T): CB 70.082 70.082 70.233 -0.151 RESID 93 (T): H 9.381 9.381 9.184 0.197 RESID 94 (W): N 124.491 124.491 127.709 -3.218 RESID 94 (W): HA 5.666 5.666 4.898 0.768 RESID 94 (W): CA 52.205 52.205 55.425 -3.220 RESID 94 (W): CB 33.668 33.668 30.929 2.739 RESID 94 (W): H 9.071 9.071 9.258 -0.187 RESID 95 (F): N 122.179 122.179 122.709 -0.530 RESID 95 (F): HA 5.670 5.670 4.979 0.691 RESID 95 (F): CA 56.774 56.774 57.388 -0.614 RESID 95 (F): CB 39.449 39.449 40.338 -0.889 RESID 95 (F): H 9.578 9.578 8.453 1.125 RESID 96 (I): N 125.072 125.072 122.710 2.362 RESID 96 (I): HA 5.973 5.973 5.306 0.667 RESID 96 (I): CA 58.427 58.427 59.662 -1.235 RESID 96 (I): CB 45.073 45.073 40.759 4.314 RESID 96 (I): H 9.816 9.816 9.310 0.506 RESID 97 (S): N 124.020 124.020 118.549 5.471 RESID 97 (S): HA 3.623 3.623 4.820 -1.197 RESID 97 (S): CA 61.750 61.750 59.462 2.288 RESID 97 (S): CB 63.711 63.711 64.323 -0.612 RESID 97 (S): H 9.156 9.156 8.514 0.642 RESID 98 (W): N 114.829 114.829 121.845 -7.016 RESID 98 (W): HA 5.339 5.339 5.161 0.178 RESID 98 (W): CA 54.671 54.671 56.897 -2.226 RESID 98 (W): CB 34.751 34.751 31.067 3.684 RESID 98 (W): H 6.619 6.619 7.800 -1.181 RESID 99 (S): N 115.444 115.444 119.854 -4.410 RESID 99 (S): CA 58.045 58.045 58.419 -0.374 RESID 99 (S): CB 61.927 61.927 63.540 -1.613 RESID 99 (S): H 8.590 8.590 8.284 0.306 RESID 100 (P): CA 61.925 61.925 63.078 -1.153 RESID 100 (P): CB 34.796 34.796 32.668 2.128 RESID 101 (C): N 121.768 121.768 116.126 5.642 RESID 101 (C): CA 58.659 58.659 56.842 1.817 RESID 101 (C): CB 30.189 30.189 28.429 1.760 RESID 101 (C): H 8.686 8.686 8.271 0.415 RESID 102 (F): N 115.031 115.031 122.911 -7.880 RESID 102 (F): CA 58.960 58.960 57.389 1.571 RESID 102 (F): CB 40.157 40.157 38.664 1.493 RESID 102 (F): H 9.318 9.318 8.469 0.849 RESID 103 (S): N 119.552 119.552 122.894 -3.342 RESID 103 (S): HA 3.713 3.713 4.183 -0.470 RESID 103 (S): CA 63.368 63.368 61.641 1.727 RESID 103 (S): CB 60.539 60.539 63.160 -2.621 RESID 103 (S): H 10.858 10.858 8.492 2.366 RESID 104 (W): N 117.909 117.909 120.493 -2.584 RESID 104 (W): HA 3.776 3.776 4.943 -1.167 RESID 104 (W): CA 59.214 59.214 58.925 0.289 RESID 104 (W): CB 27.886 27.886 29.186 -1.300 RESID 104 (W): H 7.880 7.880 8.429 -0.549 RESID 105 (G): N 106.359 106.359 108.042 -1.683 RESID 105 (G): CA 46.081 46.081 47.203 -1.121 RESID 105 (G): H 7.468 7.468 8.867 -1.399 RESID 106 (C): N 120.359 120.359 120.903 -0.544 RESID 106 (C): HA 3.859 3.859 4.652 -0.793 RESID 106 (C): CA 67.102 67.102 62.200 4.902 RESID 106 (C): CB 28.718 28.718 25.924 2.794 RESID 106 (C): H 7.366 7.366 8.050 -0.684 RESID 107 (A): N 119.725 119.725 122.707 -2.982 RESID 107 (A): HA 3.865 3.865 4.006 -0.141 RESID 107 (A): CA 56.934 56.934 55.447 1.487 RESID 107 (A): CB 18.443 18.443 18.166 0.277 RESID 107 (A): H 8.719 8.719 8.531 0.188 RESID 108 (G): N 103.829 103.829 106.927 -3.098 RESID 108 (G): CA 46.894 46.894 47.473 -0.579 RESID 108 (G): H 8.555 8.555 8.269 0.286 RESID 109 (E): N 123.162 123.162 121.327 1.835 RESID 109 (E): HA 4.266 4.266 4.115 0.150 RESID 109 (E): CA 59.292 59.292 59.726 -0.434 RESID 109 (E): CB 30.382 30.382 29.383 1.000 RESID 109 (E): H 8.023 8.023 7.866 0.157 RESID 110 (V): N 121.866 121.866 119.114 2.752 RESID 110 (V): HA 3.699 3.699 3.737 -0.038 RESID 110 (V): CA 67.043 67.043 65.578 1.465 RESID 110 (V): CB 31.006 31.006 30.986 0.020 RESID 110 (V): H 8.942 8.942 7.476 1.466 RESID 111 (R): N 120.587 120.587 120.992 -0.405 RESID 111 (R): HA 3.786 3.786 3.738 0.048 RESID 111 (R): CA 60.081 60.081 60.072 0.009 RESID 111 (R): CB 29.175 29.175 30.091 -0.916 RESID 111 (R): H 8.653 8.653 8.687 -0.034 RESID 112 (A): N 120.687 120.687 120.837 -0.150 RESID 112 (A): HA 4.134 4.134 4.020 0.114 RESID 112 (A): CA 55.418 55.418 55.099 0.319 RESID 112 (A): CB 17.991 17.991 18.401 -0.410 RESID 112 (A): H 7.875 7.875 7.922 -0.047 RESID 113 (F): N 118.950 118.950 119.144 -0.194 RESID 113 (F): HA 4.337 4.337 4.076 0.261 RESID 113 (F): CA 61.376 61.376 61.980 -0.604 RESID 113 (F): CB 39.387 39.387 39.256 0.131 RESID 113 (F): H 8.139 8.139 7.649 0.490 RESID 114 (L): N 120.595 120.595 119.331 1.264 RESID 114 (L): HA 3.800 3.800 3.803 -0.003 RESID 114 (L): CA 57.133 57.133 57.519 -0.386 RESID 114 (L): CB 40.909 40.909 41.541 -0.632 RESID 114 (L): H 8.639 8.639 8.217 0.422 RESID 115 (Q): N 117.666 117.666 116.249 1.417 RESID 115 (Q): HA 4.023 4.023 3.947 0.076 RESID 115 (Q): CA 58.386 58.386 58.618 -0.232 RESID 115 (Q): CB 28.538 28.538 28.464 0.074 RESID 115 (Q): H 8.167 8.167 8.315 -0.148 RESID 116 (E): N 115.380 115.380 117.343 -1.963 RESID 116 (E): HA 4.322 4.322 4.332 -0.010 RESID 116 (E): CA 57.062 57.062 56.755 0.306 RESID 116 (E): CB 30.715 30.715 31.260 -0.545 RESID 116 (E): H 7.448 7.448 7.704 -0.256 RESID 117 (N): N 119.831 119.831 117.710 2.121 RESID 117 (N): HA 5.065 5.065 5.066 -0.001 RESID 117 (N): CA 52.185 52.185 52.606 -0.421 RESID 117 (N): CB 38.246 38.246 40.061 -1.815 RESID 117 (N): H 7.632 7.632 8.162 -0.530 RESID 118 (T): N 111.041 111.041 114.298 -3.257 RESID 118 (T): HA 4.317 4.317 4.142 0.175 RESID 118 (T): CA 64.081 64.081 63.334 0.747 RESID 118 (T): CB 68.767 68.767 68.266 0.501 RESID 118 (T): H 8.054 8.054 7.868 0.186 RESID 119 (H): N 120.403 120.403 117.206 3.197 RESID 119 (H): HA 4.289 4.289 4.704 -0.415 RESID 119 (H): CA 56.601 56.601 54.979 1.622 RESID 119 (H): CB 30.320 30.320 28.514 1.806 RESID 119 (H): H 9.248 9.248 8.299 0.949 RESID 120 (V): N 120.001 120.001 113.559 6.442 RESID 120 (V): HA 4.526 4.526 4.936 -0.410 RESID 120 (V): CA 61.890 61.890 59.469 2.421 RESID 120 (V): CB 32.995 32.995 34.711 -1.716 RESID 120 (V): H 7.379 7.379 7.067 0.312 RESID 121 (R): N 125.312 125.312 125.145 0.167 RESID 121 (R): HA 4.810 4.810 4.535 0.275 RESID 121 (R): CA 53.067 53.067 53.815 -0.748 RESID 121 (R): CB 30.580 30.580 29.969 0.611 RESID 121 (R): H 8.775 8.775 8.304 0.471 RESID 122 (L): N 125.483 125.483 126.940 -1.457 RESID 122 (L): HA 5.160 5.160 5.053 0.107 RESID 122 (L): CA 53.301 53.301 53.386 -0.086 RESID 122 (L): CB 46.672 46.672 43.984 2.688 RESID 122 (L): H 9.345 9.345 8.664 0.681 RESID 123 (R): N 127.748 127.748 125.310 2.438 RESID 123 (R): HA 4.736 4.736 4.351 0.385 RESID 123 (R): CA 54.167 54.167 54.772 -0.605 RESID 123 (R): CB 32.812 32.812 31.709 1.103 RESID 123 (R): H 9.053 9.053 8.253 0.800 RESID 124 (I): N 123.665 123.665 123.681 -0.016 RESID 124 (I): HA 4.442 4.442 4.189 0.253 RESID 124 (I): CA 60.759 60.759 58.455 2.304 RESID 124 (I): CB 41.893 41.893 38.397 3.496 RESID 124 (I): H 9.019 9.019 8.464 0.555 RESID 125 (F): N 126.320 126.320 126.130 0.190 RESID 125 (F): HA 5.165 5.165 5.412 -0.247 RESID 125 (F): CA 55.914 55.914 55.726 0.188 RESID 125 (F): CB 40.819 40.819 41.770 -0.951 RESID 125 (F): H 9.359 9.359 8.104 1.255 RESID 126 (A): N 124.526 124.526 127.693 -3.167 RESID 126 (A): HA 5.816 5.816 5.187 0.629 RESID 126 (A): CA 48.870 48.870 50.190 -1.320 RESID 126 (A): CB 20.334 20.334 19.683 0.650 RESID 126 (A): H 9.091 9.091 8.524 0.567 RESID 127 (A): N 126.272 126.272 128.321 -2.049 RESID 127 (A): HA 4.751 4.751 4.463 0.288 RESID 127 (A): CA 55.468 55.468 53.687 1.781 RESID 127 (A): CB 19.605 19.605 19.768 -0.163 RESID 127 (A): H 9.049 9.049 9.077 -0.028 RESID 128 (R): N 108.570 108.570 118.064 -9.494 RESID 128 (R): CA 54.414 54.414 54.498 -0.084 RESID 128 (R): CB 37.206 37.206 33.268 3.938 RESID 128 (R): H 6.741 6.741 7.526 -0.785 RESID 129 (I): N 121.285 121.285 123.842 -2.557 RESID 129 (I): HA 4.291 4.291 4.121 0.170 RESID 129 (I): CA 60.867 60.867 60.585 0.282 RESID 129 (I): CB 38.829 38.829 38.276 0.553 RESID 129 (I): H 8.340 8.340 8.167 0.173 RESID 130 (Y): N 130.143 130.143 125.522 4.621 RESID 130 (Y): HA 5.335 5.335 4.389 0.946 RESID 130 (Y): CA 56.926 56.926 57.972 -1.046 RESID 130 (Y): CB 38.163 38.163 40.840 -2.677 RESID 130 (Y): H 8.870 8.870 8.077 0.793 RESID 131 (D): N 123.662 123.662 122.490 1.172 RESID 131 (D): HA 3.667 3.667 4.905 -1.238 RESID 131 (D): CA 54.713 54.713 53.315 1.398 RESID 131 (D): CB 38.901 38.901 42.596 -3.695 RESID 131 (D): H 8.123 8.123 8.350 -0.227 RESID 132 (Y): N 116.852 116.852 120.403 -3.551 RESID 132 (Y): HA 3.915 3.915 4.624 -0.709 RESID 132 (Y): CA 59.468 59.468 59.673 -0.205 RESID 132 (Y): CB 39.037 39.037 39.429 -0.392 RESID 132 (Y): H 6.448 6.448 8.898 -2.450 RESID 133 (D): N 116.930 116.930 116.678 0.252 RESID 133 (D): CA 50.165 50.165 51.658 -1.493 RESID 133 (D): CB 42.782 42.782 40.616 2.166 RESID 133 (D): H 7.005 7.005 7.841 -0.836 RESID 134 (P): HA 4.103 4.103 4.535 -0.432 RESID 134 (P): CA 63.701 63.701 64.067 -0.366 RESID 134 (P): CB 32.090 32.090 31.931 0.159 RESID 135 (L): N 120.252 120.252 120.109 0.143 RESID 135 (L): HA 4.698 4.698 3.974 0.724 RESID 135 (L): CA 54.381 54.381 57.154 -2.772 RESID 135 (L): CB 39.744 39.744 41.589 -1.845 RESID 135 (L): H 8.456 8.456 7.922 0.534 RESID 136 (Y): N 117.432 117.432 118.591 -1.159 RESID 136 (Y): HA 4.061 4.061 4.005 0.056 RESID 136 (Y): CA 61.058 61.058 59.956 1.102 RESID 136 (Y): CB 37.580 37.580 37.266 0.314 RESID 136 (Y): H 8.028 8.028 7.653 0.375 RESID 137 (K): N 122.000 122.000 118.822 3.178 RESID 137 (K): CA 60.299 60.299 59.220 1.079 RESID 137 (K): CB 30.798 30.798 31.710 -0.912 RESID 137 (K): H 7.503 7.503 8.110 -0.607 RESID 138 (E): N 121.833 121.833 119.332 2.501 RESID 138 (E): CA 59.841 59.841 58.959 0.882 RESID 138 (E): CB 27.469 27.469 29.479 -2.010 RESID 138 (E): H 8.752 8.752 7.791 0.961 RESID 139 (A): N 119.592 119.592 121.727 -2.135 RESID 139 (A): HA 3.846 3.846 4.151 -0.305 RESID 139 (A): CA 55.140 55.140 54.846 0.294 RESID 139 (A): CB 20.255 20.255 18.581 1.673 RESID 139 (A): H 7.682 7.682 7.579 0.103 RESID 140 (L): N 116.268 116.268 119.106 -2.838 RESID 140 (L): CA 58.193 58.193 57.783 0.410 RESID 140 (L): CB 41.095 41.095 41.738 -0.643 RESID 140 (L): H 7.175 7.175 7.611 -0.436 RESID 141 (Q): N 117.550 117.550 118.448 -0.898 RESID 141 (Q): HA 3.719 3.719 3.968 -0.249 RESID 141 (Q): CA 59.051 59.051 58.554 0.497 RESID 141 (Q): CB 27.594 27.594 28.478 -0.884 RESID 141 (Q): H 8.322 8.322 7.576 0.746 RESID 142 (M): N 118.520 118.520 119.746 -1.226 RESID 142 (M): HA 4.135 4.135 4.160 -0.025 RESID 142 (M): CA 59.051 59.051 58.671 0.380 RESID 142 (M): CB 33.170 33.170 32.471 0.699 RESID 142 (M): H 8.241 8.241 8.231 0.010 RESID 143 (L): N 118.659 118.659 119.348 -0.689 RESID 143 (L): HA 4.292 4.292 3.996 0.296 RESID 143 (L): CA 58.115 58.115 58.478 -0.363 RESID 143 (L): CB 41.377 41.377 41.864 -0.487 RESID 143 (L): H 7.932 7.932 7.681 0.251 RESID 144 (R): N 121.294 121.294 120.359 0.935 RESID 144 (R): HA 4.426 4.426 3.927 0.499 RESID 144 (R): CA 58.989 58.989 59.359 -0.370 RESID 144 (R): CB 28.108 28.108 29.756 -1.648 RESID 144 (R): H 7.968 7.968 7.558 0.410 RESID 145 (D): N 122.553 122.553 117.800 4.753 RESID 145 (D): HA 4.429 4.429 4.494 -0.065 RESID 145 (D): CA 56.578 56.578 55.706 0.872 RESID 145 (D): CB 39.590 39.590 39.812 -0.222 RESID 145 (D): H 8.868 8.868 8.013 0.855 RESID 146 (A): N 120.102 120.102 120.202 -0.100 RESID 146 (A): HA 4.418 4.418 4.417 0.001 RESID 146 (A): CA 52.034 52.034 52.426 -0.392 RESID 146 (A): CB 19.295 19.295 19.605 -0.310 RESID 146 (A): H 7.737 7.737 7.762 -0.025 RESID 147 (G): N 105.039 105.039 106.223 -1.184 RESID 147 (G): CA 44.864 44.864 44.805 0.059 RESID 147 (G): H 7.966 7.966 7.735 0.231 RESID 148 (A): N 124.181 124.181 123.324 0.857 RESID 148 (A): HA 4.689 4.689 4.137 0.552 RESID 148 (A): CA 51.459 51.459 52.348 -0.889 RESID 148 (A): CB 18.479 18.479 19.510 -1.031 RESID 148 (A): H 8.051 8.051 7.725 0.326 RESID 149 (Q): N 122.185 122.185 120.234 1.951 RESID 149 (Q): HA 4.439 4.439 4.433 0.006 RESID 149 (Q): CA 54.955 54.955 54.880 0.075 RESID 149 (Q): CB 29.421 29.421 29.687 -0.266 RESID 149 (Q): H 7.953 7.953 7.986 -0.033 RESID 150 (V): N 127.399 127.399 128.238 -0.839 RESID 150 (V): HA 4.752 4.752 4.506 0.246 RESID 150 (V): CA 61.439 61.439 61.298 0.141 RESID 150 (V): CB 33.178 33.178 33.655 -0.477 RESID 150 (V): H 8.658 8.658 8.489 0.169 RESID 151 (S): N 120.616 120.616 123.881 -3.265 RESID 151 (S): HA 5.179 5.179 4.778 0.401 RESID 151 (S): CA 56.981 56.981 57.519 -0.538 RESID 151 (S): CB 66.538 66.538 66.121 0.417 RESID 151 (S): H 8.737 8.737 8.322 0.415 RESID 152 (I): N 123.180 123.180 124.011 -0.831 RESID 152 (I): HA 5.147 5.147 4.536 0.611 RESID 152 (I): CA 56.518 56.518 59.629 -3.111 RESID 152 (I): CB 37.080 37.080 39.583 -2.503 RESID 152 (I): H 8.672 8.672 8.615 0.057 RESID 153 (M): N 123.477 123.477 131.930 -8.453 RESID 153 (M): HA 3.886 3.886 4.559 -0.673 RESID 153 (M): CA 59.053 59.053 57.150 1.903 RESID 153 (M): CB 34.793 34.793 33.293 1.500 RESID 153 (M): H 8.314 8.314 8.324 -0.010 RESID 154 (T): N 117.621 117.621 120.382 -2.761 RESID 154 (T): HA 4.951 4.951 4.808 0.143 RESID 154 (T): CA 60.436 60.436 60.243 0.193 RESID 154 (T): CB 72.370 72.370 71.224 1.146 RESID 154 (T): H 9.630 9.630 8.379 1.251 RESID 155 (Y): N 121.751 121.751 123.675 -1.924 RESID 155 (Y): HA 4.099 4.099 4.342 -0.243 RESID 155 (Y): CA 64.439 64.439 62.024 2.415 RESID 155 (Y): CB 39.286 39.286 38.364 0.922 RESID 155 (Y): H 9.769 9.769 8.876 0.893 RESID 156 (D): N 115.555 115.555 118.419 -2.864 RESID 156 (D): HA 4.108 4.108 4.069 0.039 RESID 156 (D): CA 58.260 58.260 57.745 0.515 RESID 156 (D): CB 40.618 40.618 40.024 0.594 RESID 156 (D): H 8.230 8.230 8.897 -0.667 RESID 157 (E): N 117.678 117.678 119.033 -1.355 RESID 157 (E): HA 3.870 3.870 4.059 -0.189 RESID 157 (E): CA 60.507 60.507 59.014 1.493 RESID 157 (E): CB 31.048 31.048 29.297 1.750 RESID 157 (E): H 7.470 7.470 8.395 -0.925 RESID 158 (F): N 119.869 119.869 120.043 -0.174 RESID 158 (F): HA 3.829 3.829 3.893 -0.064 RESID 158 (F): CA 62.776 62.776 61.492 1.284 RESID 158 (F): CB 39.907 39.907 38.639 1.268 RESID 158 (F): H 8.077 8.077 7.977 0.100 RESID 159 (K): N 118.859 118.859 119.327 -0.468 RESID 159 (K): HA 3.917 3.917 3.703 0.214 RESID 159 (K): CA 59.231 59.231 59.828 -0.597 RESID 159 (K): CB 31.963 31.963 32.233 -0.270 RESID 159 (K): H 8.273 8.273 7.570 0.703 RESID 160 (H): N 115.889 115.889 119.422 -3.533 RESID 160 (H): HA 4.159 4.159 4.176 -0.017 RESID 160 (H): CA 59.981 59.981 58.758 1.223 RESID 160 (H): CB 27.930 27.930 29.257 -1.327 RESID 160 (H): H 7.695 7.695 7.612 0.083 RESID 161 (C): N 118.188 118.188 117.695 0.493 RESID 161 (C): HA 3.789 3.789 3.057 0.732 RESID 161 (C): CA 63.794 63.794 63.873 -0.079 RESID 161 (C): CB 27.886 27.886 25.871 2.015 RESID 161 (C): H 7.885 7.885 7.915 -0.030 RESID 162 (W): N 122.741 122.741 122.384 0.357 RESID 162 (W): HA 3.764 3.764 3.298 0.466 RESID 162 (W): CA 59.717 59.717 59.789 -0.072 RESID 162 (W): CB 28.593 28.593 28.754 -0.161 RESID 162 (W): H 8.040 8.040 7.763 0.277 RESID 163 (D): N 113.796 113.796 115.969 -2.173 RESID 163 (D): HA 4.126 4.126 3.252 0.874 RESID 163 (D): CA 56.929 56.929 55.674 1.255 RESID 163 (D): CB 40.535 40.535 39.787 0.748 RESID 163 (D): H 8.319 8.319 7.674 0.645 RESID 164 (T): N 112.008 112.008 113.536 -1.528 RESID 164 (T): HA 3.803 3.803 3.839 -0.036 RESID 164 (T): CA 65.164 65.164 65.907 -0.743 RESID 164 (T): CB 70.171 70.171 69.260 0.911 RESID 164 (T): H 7.494 7.494 7.379 0.115 RESID 165 (F): N 115.079 115.079 118.863 -3.784 RESID 165 (F): HA 4.535 4.535 4.366 0.169 RESID 165 (F): CA 57.969 57.969 58.311 -0.342 RESID 165 (F): CB 40.368 40.368 38.328 2.040 RESID 165 (F): H 8.235 8.235 7.770 0.465 RESID 166 (V): N 118.432 118.432 116.679 1.753 RESID 166 (V): HA 4.025 4.025 3.908 0.117 RESID 166 (V): CA 61.001 61.001 60.234 0.766 RESID 166 (V): CB 31.355 31.355 34.877 -3.522 RESID 166 (V): H 6.838 6.838 6.923 -0.085 RESID 167 (D): N 126.263 126.263 125.145 1.118 RESID 167 (D): HA 3.848 3.848 4.713 -0.865 RESID 167 (D): CA 51.630 51.630 53.357 -1.727 RESID 167 (D): CB 38.080 38.080 39.920 -1.840 RESID 167 (D): H 8.498 8.498 8.473 0.025 RESID 168 (H): N 119.890 119.890 116.198 3.692 RESID 168 (H): HA 4.346 4.346 4.109 0.237 RESID 168 (H): CA 56.575 56.575 57.648 -1.073 RESID 168 (H): CB 32.462 32.462 29.509 2.953 RESID 168 (H): H 6.977 6.977 7.140 -0.163 RESID 169 (Q): N 119.254 119.254 114.190 5.064 RESID 169 (Q): HA 3.723 3.723 3.948 -0.225 RESID 169 (Q): CA 56.770 56.770 56.477 0.293 RESID 169 (Q): CB 26.521 26.521 27.760 -1.239 RESID 169 (Q): H 9.126 9.126 8.556 0.570 RESID 170 (G): N 111.911 111.911 102.019 9.892 RESID 170 (G): CA 44.824 44.824 43.960 0.864 RESID 170 (G): H 11.556 11.556 6.097 5.459 RESID 171 (C): N 123.390 123.390 119.525 3.865 RESID 171 (C): HA 4.716 4.716 5.076 -0.360 RESID 171 (C): CA 57.785 57.785 56.272 1.513 RESID 171 (C): CB 27.904 27.904 30.580 -2.676 RESID 171 (C): H 8.044 8.044 7.856 0.188 RESID 172 (P): HA 4.618 4.618 4.678 -0.060 RESID 172 (P): CA 61.858 61.858 62.615 -0.757 RESID 172 (P): CB 32.529 32.529 32.538 -0.008 RESID 173 (F): N 121.101 121.101 118.520 2.581 RESID 173 (F): HA 2.656 2.656 3.039 -0.383 RESID 173 (F): CA 57.541 57.541 56.830 0.711 RESID 173 (F): CB 38.746 38.746 40.119 -1.373 RESID 173 (F): H 8.842 8.842 8.122 0.720 RESID 174 (Q): N 129.493 129.493 124.466 5.027 RESID 174 (Q): HA 4.317 4.317 4.061 0.256 RESID 174 (Q): CA 50.795 50.795 51.252 -0.457 RESID 174 (Q): CB 29.097 29.097 28.749 0.348 RESID 174 (Q): H 7.250 7.250 6.965 0.285 RESID 175 (P): HA 2.914 2.914 3.555 -0.641 RESID 175 (P): CA 62.423 62.423 61.756 0.667 RESID 176 (W): N 118.133 118.133 121.248 -3.115 RESID 176 (W): HA 4.633 4.633 4.599 0.034 RESID 176 (W): CA 55.162 55.162 55.264 -0.102 RESID 176 (W): CB 28.889 28.889 29.545 -0.656 RESID 176 (W): H 5.591 5.591 6.491 -0.900 RESID 177 (D): N 121.814 121.814 122.659 -0.845 RESID 177 (D): HA 4.397 4.397 4.575 -0.178 RESID 177 (D): CA 56.172 56.172 54.900 1.272 RESID 177 (D): CB 40.675 40.675 39.711 0.964 RESID 177 (D): H 8.848 8.848 8.589 0.259 RESID 178 (G): N 111.875 111.875 109.889 1.986 RESID 178 (G): CA 45.666 45.666 45.268 0.398 RESID 178 (G): H 8.987 8.987 8.065 0.922 RESID 179 (L): N 121.470 121.470 123.203 -1.733 RESID 179 (L): HA 4.488 4.488 4.405 0.083 RESID 179 (L): CA 60.782 60.782 57.279 3.503 RESID 179 (L): CB 42.229 42.229 42.020 0.209 RESID 179 (L): H 7.148 7.148 8.287 -1.139 RESID 180 (D): N 119.476 119.476 118.869 0.607 RESID 180 (D): HA 4.492 4.492 4.352 0.140 RESID 180 (D): CA 57.939 57.939 57.229 0.710 RESID 180 (D): CB 40.713 40.713 40.329 0.384 RESID 180 (D): H 8.874 8.874 8.683 0.191 RESID 181 (E): N 122.379 122.379 118.625 3.754 RESID 181 (E): HA 4.012 4.012 4.144 -0.132 RESID 181 (E): CA 59.969 59.969 59.557 0.412 RESID 181 (E): CB 28.926 28.926 29.614 -0.688 RESID 181 (E): H 8.712 8.712 8.432 0.280 RESID 182 (H): N 118.572 118.572 118.380 0.192 RESID 182 (H): HA 4.754 4.754 4.423 0.331 RESID 182 (H): CA 59.029 59.029 58.539 0.490 RESID 182 (H): CB 28.848 28.848 29.428 -0.580 RESID 182 (H): H 8.854 8.854 7.944 0.910 RESID 183 (S): N 116.329 116.329 116.263 0.066 RESID 183 (S): HA 4.554 4.554 4.258 0.296 RESID 183 (S): CA 63.604 63.604 61.946 1.658 RESID 183 (S): CB 65.216 65.216 62.781 2.435 RESID 183 (S): H 8.665 8.665 8.183 0.482 RESID 184 (Q): N 122.215 122.215 120.880 1.335 RESID 184 (Q): HA 4.247 4.247 4.041 0.206 RESID 184 (Q): CA 58.960 58.960 58.468 0.492 RESID 184 (Q): CB 28.935 28.935 28.384 0.551 RESID 184 (Q): H 8.714 8.714 7.554 1.160 RESID 185 (A): N 124.432 124.432 123.119 1.313 RESID 185 (A): HA 4.284 4.284 4.083 0.201 RESID 185 (A): CA 55.469 55.469 54.982 0.487 RESID 185 (A): CB 18.374 18.374 18.258 0.116 RESID 185 (A): H 8.258 8.258 7.918 0.340 RESID 186 (L): N 119.941 119.941 118.980 0.961 RESID 186 (L): HA 4.212 4.212 3.828 0.384 RESID 186 (L): CA 58.216 58.216 58.185 0.031 RESID 186 (L): CB 42.764 42.764 41.865 0.899 RESID 186 (L): H 8.953 8.953 8.218 0.735 RESID 187 (S): N 116.987 116.987 114.301 2.686 RESID 187 (S): HA 4.039 4.039 4.105 -0.066 RESID 187 (S): CA 63.302 63.302 62.813 0.489 RESID 187 (S): CB 62.760 62.760 62.649 0.111 RESID 187 (S): H 8.935 8.935 8.565 0.370 RESID 188 (G): N 110.215 110.215 108.580 1.635 RESID 188 (G): CA 47.154 47.154 46.675 0.479 RESID 188 (G): H 8.228 8.228 8.044 0.184 RESID 189 (R): N 122.994 122.994 123.116 -0.122 RESID 189 (R): HA 4.237 4.237 4.174 0.063 RESID 189 (R): CA 59.559 59.559 58.514 1.045 RESID 189 (R): CB 30.395 30.395 29.838 0.557 RESID 189 (R): H 7.838 7.838 7.868 -0.030 RESID 190 (L): N 119.765 119.765 121.141 -1.376 RESID 190 (L): HA 4.238 4.238 4.026 0.212 RESID 190 (L): CA 58.219 58.219 58.032 0.187 RESID 190 (L): CB 41.242 41.242 41.829 -0.587 RESID 190 (L): H 8.791 8.791 7.911 0.880 RESID 191 (R): N 118.427 118.427 118.304 0.123 RESID 191 (R): HA 4.043 4.043 3.896 0.147 RESID 191 (R): CA 59.782 59.782 58.996 0.786 RESID 191 (R): CB 30.191 30.191 29.667 0.524 RESID 191 (R): H 8.305 8.305 7.915 0.390 RESID 192 (A): N 119.414 119.414 121.345 -1.931 RESID 192 (A): HA 4.217 4.217 4.085 0.132 RESID 192 (A): CA 54.716 54.716 54.918 -0.202 RESID 192 (A): CB 18.165 18.165 18.212 -0.047 RESID 192 (A): H 7.414 7.414 7.548 -0.134 RESID 193 (I): N 118.949 118.949 118.466 0.483 RESID 193 (I): HA 3.770 3.770 3.866 -0.096 RESID 193 (I): CA 64.838 64.838 63.710 1.128 RESID 193 (I): CB 39.446 39.446 38.005 1.441 RESID 193 (I): H 7.896 7.896 7.715 0.181 RESID 194 (L): N 116.435 116.435 116.743 -0.308 RESID 194 (L): HA 4.273 4.273 4.217 0.056 RESID 194 (L): CA 55.713 55.713 55.123 0.590 RESID 194 (L): CB 40.471 40.471 42.455 -1.984 RESID 194 (L): H 8.296 8.296 7.658 0.638 RESID 195 (Q): N 118.580 118.580 118.413 0.167 RESID 195 (Q): HA 4.335 4.335 4.477 -0.142 RESID 195 (Q): CA 56.417 56.417 55.661 0.756 RESID 195 (Q): CB 28.598 28.598 28.128 0.470 RESID 195 (Q): H 7.921 7.921 7.482 0.439 RESID 196 (N): N 118.941 118.941 119.871 -0.930 RESID 196 (N): HA 4.702 4.702 4.833 -0.131 RESID 196 (N): CA 53.450 53.450 53.041 0.409 RESID 196 (N): CB 38.825 38.825 39.697 -0.872 RESID 196 (N): H 8.078 8.078 8.468 -0.390 RESID 197 (Q): N 120.984 120.984 118.246 2.738 RESID 197 (Q): HA 4.356 4.356 4.557 -0.201 RESID 197 (Q): CA 56.166 56.166 54.825 1.341 RESID 197 (Q): CB 29.496 29.496 30.321 -0.825 RESID 197 (Q): H 8.526 8.526 7.801 0.725 RESID 198 (G): N 109.565 109.565 108.096 1.469 RESID 198 (G): CA 45.384 45.384 44.967 0.417 RESID 198 (G): H 8.467 8.467 8.724 -0.257 N HA C CA CB H RESID 3 (A): -3.226 0.299 ----- -1.219 0.961 -0.019 RESID 4 (S): 1.430 0.060 ----- -0.831 -1.954 0.084 RESID 5 (P): ----- -0.117 ----- 0.257 0.138 ----- RESID 6 (A): -3.587 -0.023 ----- 0.659 -0.084 -0.047 RESID 7 (S): -2.038 0.026 ----- 0.340 0.128 -0.017 RESID 8 (G): 3.494 ----- ----- -0.147 ----- -0.316 RESID 9 (P): ----- -0.147 ----- 0.967 0.746 ----- RESID 10 (R): 0.583 0.214 ----- -0.268 0.039 1.240 RESID 11 (H): ----- 0.086 ----- 0.648 1.665 ----- RESID 12 (L): -1.108 ----- ----- 0.230 1.227 0.219 RESID 13 (M): 3.879 -0.364 ----- -0.574 2.342 0.670 RESID 14 (D): 5.521 -0.573 ----- -0.359 2.173 -0.047 RESID 15 (P): ----- -0.309 ----- 0.299 -0.166 ----- RESID 16 (H): 0.204 -0.350 ----- 0.283 0.613 1.135 RESID 17 (I): 1.793 -0.275 ----- -1.398 -0.688 -0.458 RESID 18 (F): 0.368 -0.218 ----- 0.364 0.111 -0.656 RESID 19 (T): -2.047 -0.565 ----- -0.391 -0.441 0.745 RESID 20 (S): -3.828 -0.021 ----- -0.689 0.671 -0.690 RESID 21 (N): -6.365 0.099 ----- 1.643 3.574 -0.352 RESID 22 (F): 1.594 -0.133 ----- -1.631 -0.564 0.065 RESID 23 (N): -4.980 0.253 ----- 0.641 -1.970 -1.348 RESID 24 (N): -0.937 0.255 ----- 0.105 0.127 -0.267 RESID 25 (G): -6.739 ----- ----- 0.267 ----- 0.005 RESID 26 (I): 3.413 -0.337 ----- 1.345 1.007 -0.344 RESID 27 (G): 5.463 ----- ----- 0.270 ----- 0.168 RESID 28 (R): -2.509 ----- ----- -2.277 ----- -0.981 RESID 29 (H): ----- ----- ----- 1.987 -2.010 0.301 RESID 30 (K): -1.719 0.204 ----- 0.874 0.962 -0.164 RESID 31 (T): 1.767 0.687 ----- 0.538 ----- 0.854 RESID 32 (Y): 0.363 0.107 ----- 0.094 1.955 -0.454 RESID 33 (L): 0.045 -0.204 ----- 1.308 1.572 0.900 RESID 34 (C): -0.974 -0.043 ----- 1.794 1.700 0.635 RESID 35 (Y): -0.870 0.910 ----- -0.100 2.959 0.625 RESID 36 (E): -8.086 0.533 ----- 0.575 0.381 0.004 RESID 37 (V): -4.077 0.470 ----- 0.902 1.815 0.303 RESID 38 (E): 0.054 0.207 ----- -0.182 0.606 0.559 RESID 39 (R): 3.381 1.224 ----- 0.863 -0.581 1.087 RESID 40 (L): 0.691 0.337 ----- -0.270 -2.617 0.720 RESID 41 (D): -1.641 0.038 ----- 0.283 -0.455 0.440 RESID 42 (N): -1.739 0.029 ----- 0.890 -0.152 0.335 RESID 43 (G): 2.402 ----- ----- -0.110 ----- 0.048 RESID 44 (T): -3.586 0.191 ----- -0.287 1.648 0.023 RESID 45 (S): -4.350 -0.234 ----- 0.200 0.833 0.007 RESID 46 (V): -1.987 0.178 ----- 1.137 1.841 0.224 RESID 47 (K): -1.740 0.062 ----- 0.868 0.152 0.290 RESID 48 (M): -2.519 0.751 ----- -1.544 -0.956 0.177 RESID 49 (D): 3.313 -0.126 ----- 0.975 -0.062 -0.067 RESID 50 (Q): -2.091 ----- ----- ----- ----- 0.644 RESID 51 (H): ----- 0.402 ----- -1.732 ----- -0.310 RESID 52 (R): -2.957 0.753 ----- -0.199 0.445 0.085 RESID 53 (G): 3.084 ----- ----- 0.361 ----- 0.393 RESID 54 (F): -2.477 0.338 ----- -0.222 2.347 0.275 RESID 55 (L): -0.850 0.536 ----- 1.089 0.027 0.509 RESID 56 (H): 0.389 0.526 ----- -0.088 0.244 0.150 RESID 57 (N): -4.627 0.127 ----- -0.201 -0.805 0.454 RESID 58 (Q): 3.396 -0.048 ----- -0.955 -1.502 1.176 RESID 59 (A): ----- -0.418 ----- -0.037 -0.116 ----- RESID 60 (K): 0.953 -0.663 ----- -0.435 -0.202 0.322 RESID 61 (N): 1.021 -0.509 ----- -0.255 -1.135 0.110 RESID 62 (L): 7.253 -0.463 ----- 0.325 -0.686 0.684 RESID 63 (L): 1.949 -0.115 ----- 0.937 0.339 0.807 RESID 64 (C): -3.883 -0.210 ----- -2.594 0.588 -0.819 RESID 65 (G): 0.389 ----- ----- 0.850 ----- 0.367 RESID 66 (F): -4.507 -0.371 ----- -0.968 3.353 -0.106 RESID 67 (Y): 2.418 0.023 ----- 0.220 -0.084 1.819 RESID 69 (R): -3.076 ----- ----- 2.628 -2.046 0.622 RESID 70 (H): 8.964 0.149 ----- 1.953 1.134 1.110 RESID 71 (A): 1.260 -0.590 ----- 0.359 -0.521 -0.156 RESID 72 (E): 1.336 -0.866 ----- 1.429 -1.308 4.096 RESID 73 (L): -4.324 -0.382 ----- -1.344 -2.556 -0.776 RESID 74 (R): 0.173 ----- ----- -0.127 -0.874 -0.051 RESID 75 (F): -1.436 -0.524 ----- 1.991 -0.769 0.195 RESID 76 (L): -0.947 0.515 ----- 0.669 -2.472 0.002 RESID 77 (D): -2.060 -0.085 ----- -0.360 -0.271 0.506 RESID 78 (L): 1.731 -0.255 ----- -0.877 0.034 -0.329 RESID 79 (V): -2.752 -0.595 ----- 0.336 -0.352 -0.834 RESID 80 (P): ----- -0.376 ----- 1.149 -1.392 ----- RESID 81 (S): 1.035 -0.100 ----- 0.914 -0.371 0.146 RESID 82 (L): 0.033 -0.604 ----- 0.751 -2.849 0.463 RESID 83 (Q): -6.661 -0.083 ----- 0.160 -0.380 -0.108 RESID 84 (L): -2.332 -0.325 ----- -1.703 -3.245 0.486 RESID 85 (D): 4.217 -0.160 ----- -0.484 1.416 0.044 RESID 86 (P): ----- 0.182 ----- -0.539 -0.119 ----- RESID 87 (A): 2.458 0.318 ----- -1.636 0.431 0.579 RESID 88 (Q): 6.506 -0.094 ----- -0.378 -1.228 0.536 RESID 89 (I): -0.618 0.068 ----- 0.352 0.775 -0.458 RESID 90 (Y): -0.985 0.268 ----- -1.403 -1.145 0.470 RESID 91 (R): -0.552 0.330 ----- -0.907 -0.089 0.156 RESID 92 (V): 6.476 -0.353 ----- 0.253 0.670 1.330 RESID 93 (T): 0.507 0.536 ----- -1.295 -0.151 0.197 RESID 94 (W): -3.218 0.768 ----- -3.220 2.739 -0.187 RESID 95 (F): -0.530 0.691 ----- -0.614 -0.889 1.125 RESID 96 (I): 2.362 0.667 ----- -1.235 4.314 0.506 RESID 97 (S): 5.471 -1.197 ----- 2.288 -0.612 0.642 RESID 98 (W): -7.016 0.178 ----- -2.226 3.684 -1.181 RESID 99 (S): -4.410 ----- ----- -0.374 -1.613 0.306 RESID 100 (P): ----- ----- ----- -1.153 2.128 ----- RESID 101 (C): 5.642 ----- ----- 1.817 1.760 0.415 RESID 102 (F): -7.880 ----- ----- 1.571 1.493 0.849 RESID 103 (S): -3.342 -0.470 ----- 1.727 -2.621 2.366 RESID 104 (W): -2.584 -1.167 ----- 0.289 -1.300 -0.549 RESID 105 (G): -1.683 ----- ----- -1.121 ----- -1.399 RESID 106 (C): -0.544 -0.793 ----- 4.902 2.794 -0.684 RESID 107 (A): -2.982 -0.141 ----- 1.487 0.277 0.188 RESID 108 (G): -3.098 ----- ----- -0.579 ----- 0.286 RESID 109 (E): 1.835 0.150 ----- -0.434 1.000 0.157 RESID 110 (V): 2.752 -0.038 ----- 1.465 0.020 1.466 RESID 111 (R): -0.405 0.048 ----- 0.009 -0.916 -0.034 RESID 112 (A): -0.150 0.114 ----- 0.319 -0.410 -0.047 RESID 113 (F): -0.194 0.261 ----- -0.604 0.131 0.490 RESID 114 (L): 1.264 -0.003 ----- -0.386 -0.632 0.422 RESID 115 (Q): 1.417 0.076 ----- -0.232 0.074 -0.148 RESID 116 (E): -1.963 -0.010 ----- 0.306 -0.545 -0.256 RESID 117 (N): 2.121 -0.001 ----- -0.421 -1.815 -0.530 RESID 118 (T): -3.257 0.175 ----- 0.747 0.501 0.186 RESID 119 (H): 3.197 -0.415 ----- 1.622 1.806 0.949 RESID 120 (V): 6.442 -0.410 ----- 2.421 -1.716 0.312 RESID 121 (R): 0.167 0.275 ----- -0.748 0.611 0.471 RESID 122 (L): -1.457 0.107 ----- -0.086 2.688 0.681 RESID 123 (R): 2.438 0.385 ----- -0.605 1.103 0.800 RESID 124 (I): -0.016 0.253 ----- 2.304 3.496 0.555 RESID 125 (F): 0.190 -0.247 ----- 0.188 -0.951 1.255 RESID 126 (A): -3.167 0.629 ----- -1.320 0.650 0.567 RESID 127 (A): -2.049 0.288 ----- 1.781 -0.163 -0.028 RESID 128 (R): -9.494 ----- ----- -0.084 3.938 -0.785 RESID 129 (I): -2.557 0.170 ----- 0.282 0.553 0.173 RESID 130 (Y): 4.621 0.946 ----- -1.046 -2.677 0.793 RESID 131 (D): 1.172 -1.238 ----- 1.398 -3.695 -0.227 RESID 132 (Y): -3.551 -0.709 ----- -0.205 -0.392 -2.450 RESID 133 (D): 0.252 ----- ----- -1.493 2.166 -0.836 RESID 134 (P): ----- -0.432 ----- -0.366 0.159 ----- RESID 135 (L): 0.143 0.724 ----- -2.772 -1.845 0.534 RESID 136 (Y): -1.159 0.056 ----- 1.102 0.314 0.375 RESID 137 (K): 3.178 ----- ----- 1.079 -0.912 -0.607 RESID 138 (E): 2.501 ----- ----- 0.882 -2.010 0.961 RESID 139 (A): -2.135 -0.305 ----- 0.294 1.673 0.103 RESID 140 (L): -2.838 ----- ----- 0.410 -0.643 -0.436 RESID 141 (Q): -0.898 -0.249 ----- 0.497 -0.884 0.746 RESID 142 (M): -1.226 -0.025 ----- 0.380 0.699 0.010 RESID 143 (L): -0.689 0.296 ----- -0.363 -0.487 0.251 RESID 144 (R): 0.935 0.499 ----- -0.370 -1.648 0.410 RESID 145 (D): 4.753 -0.065 ----- 0.872 -0.222 0.855 RESID 146 (A): -0.100 0.001 ----- -0.392 -0.310 -0.025 RESID 147 (G): -1.184 ----- ----- 0.059 ----- 0.231 RESID 148 (A): 0.857 0.552 ----- -0.889 -1.031 0.326 RESID 149 (Q): 1.951 0.006 ----- 0.075 -0.266 -0.033 RESID 150 (V): -0.839 0.246 ----- 0.141 -0.477 0.169 RESID 151 (S): -3.265 0.401 ----- -0.538 0.417 0.415 RESID 152 (I): -0.831 0.611 ----- -3.111 -2.503 0.057 RESID 153 (M): -8.453 -0.673 ----- 1.903 1.500 -0.010 RESID 154 (T): -2.761 0.143 ----- 0.193 1.146 1.251 RESID 155 (Y): -1.924 -0.243 ----- 2.415 0.922 0.893 RESID 156 (D): -2.864 0.039 ----- 0.515 0.594 -0.667 RESID 157 (E): -1.355 -0.189 ----- 1.493 1.750 -0.925 RESID 158 (F): -0.174 -0.064 ----- 1.284 1.268 0.100 RESID 159 (K): -0.468 0.214 ----- -0.597 -0.270 0.703 RESID 160 (H): -3.533 -0.017 ----- 1.223 -1.327 0.083 RESID 161 (C): 0.493 0.732 ----- -0.079 2.015 -0.030 RESID 162 (W): 0.357 0.466 ----- -0.072 -0.161 0.277 RESID 163 (D): -2.173 0.874 ----- 1.255 0.748 0.645 RESID 164 (T): -1.528 -0.036 ----- -0.743 0.911 0.115 RESID 165 (F): -3.784 0.169 ----- -0.342 2.040 0.465 RESID 166 (V): 1.753 0.117 ----- 0.766 -3.522 -0.085 RESID 167 (D): 1.118 -0.865 ----- -1.727 -1.840 0.025 RESID 168 (H): 3.692 0.237 ----- -1.073 2.953 -0.163 RESID 169 (Q): 5.064 -0.225 ----- 0.293 -1.239 0.570 RESID 170 (G): 9.892 ----- ----- 0.864 ----- 5.459 RESID 171 (C): 3.865 -0.360 ----- 1.513 -2.676 0.188 RESID 172 (P): ----- -0.060 ----- -0.757 -0.008 ----- RESID 173 (F): 2.581 -0.383 ----- 0.711 -1.373 0.720 RESID 174 (Q): 5.027 0.256 ----- -0.457 0.348 0.285 RESID 175 (P): ----- -0.641 ----- 0.667 ----- ----- RESID 176 (W): -3.115 0.034 ----- -0.102 -0.656 -0.900 RESID 177 (D): -0.845 -0.178 ----- 1.272 0.964 0.259 RESID 178 (G): 1.986 ----- ----- 0.398 ----- 0.922 RESID 179 (L): -1.733 0.083 ----- 3.503 0.209 -1.139 RESID 180 (D): 0.607 0.140 ----- 0.710 0.384 0.191 RESID 181 (E): 3.754 -0.132 ----- 0.412 -0.688 0.280 RESID 182 (H): 0.192 0.331 ----- 0.490 -0.580 0.910 RESID 183 (S): 0.066 0.296 ----- 1.658 2.435 0.482 RESID 184 (Q): 1.335 0.206 ----- 0.492 0.551 1.160 RESID 185 (A): 1.313 0.201 ----- 0.487 0.116 0.340 RESID 186 (L): 0.961 0.384 ----- 0.031 0.899 0.735 RESID 187 (S): 2.686 -0.066 ----- 0.489 0.111 0.370 RESID 188 (G): 1.635 ----- ----- 0.479 ----- 0.184 RESID 189 (R): -0.122 0.063 ----- 1.045 0.557 -0.030 RESID 190 (L): -1.376 0.212 ----- 0.187 -0.587 0.880 RESID 191 (R): 0.123 0.147 ----- 0.786 0.524 0.390 RESID 192 (A): -1.931 0.132 ----- -0.202 -0.047 -0.134 RESID 193 (I): 0.483 -0.096 ----- 1.128 1.441 0.181 RESID 194 (L): -0.308 0.056 ----- 0.590 -1.984 0.638 RESID 195 (Q): 0.167 -0.142 ----- 0.756 0.470 0.439 RESID 196 (N): -0.930 -0.131 ----- 0.409 -0.872 -0.390 RESID 197 (Q): 2.738 -0.201 ----- 1.341 -0.825 0.725 RESID 198 (G): 1.469 ----- ----- 0.417 ----- -0.257 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 182 Average Difference: 0.184 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 193 Average Difference: -0.052 +/- 0.411 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: 1.139 ppm Count: 195 Average Difference: -0.200 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 178 Average Difference: -0.094 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.813 ppm Count: 184 Average Difference: -0.258 +/- 0.773 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.630 -0.256 RESID 2 (E): CA 56.348 56.348 55.850 0.498 RESID 2 (E): CB 30.453 30.453 30.408 0.045 RESID 3 (A): N 125.932 125.932 122.188 3.744 RESID 3 (A): HA 4.350 4.350 4.097 0.253 RESID 3 (A): CA 52.407 52.407 52.696 -0.289 RESID 3 (A): CB 19.580 19.580 17.804 1.776 RESID 3 (A): H 8.526 8.526 8.597 -0.071 RESID 4 (S): N 116.729 116.729 114.821 1.908 RESID 4 (S): HA 4.766 4.766 4.362 0.404 RESID 4 (S): CA 56.283 56.283 59.208 -2.925 RESID 4 (S): CB 63.278 63.278 62.718 0.560 RESID 4 (S): H 8.397 8.397 8.483 -0.086 RESID 5 (P): HA 4.446 4.446 4.538 -0.092 RESID 5 (P): CA 63.306 63.306 62.393 0.913 RESID 5 (P): CB 32.097 32.097 32.466 -0.369 RESID 6 (A): N 124.236 124.236 122.154 2.082 RESID 6 (A): HA 4.333 4.333 4.536 -0.203 RESID 6 (A): CA 52.563 52.563 51.571 0.992 RESID 6 (A): CB 19.334 19.334 18.662 0.672 RESID 6 (A): H 8.411 8.411 8.412 -0.001 RESID 7 (S): N 114.497 114.497 114.366 0.131 RESID 7 (S): HA 4.475 4.475 4.226 0.249 RESID 7 (S): CA 58.258 58.258 58.402 -0.144 RESID 7 (S): CB 64.174 64.174 63.970 0.204 RESID 7 (S): H 8.195 8.195 7.884 0.311 RESID 8 (G): N 110.497 110.497 113.192 -2.695 RESID 8 (G): CA 44.846 44.846 43.199 1.647 RESID 8 (G): H 8.226 8.226 8.155 0.071 RESID 9 (P): HA 4.449 4.449 4.259 0.190 RESID 9 (P): CA 63.434 63.434 63.854 -0.420 RESID 9 (P): CB 32.193 32.193 32.123 0.070 RESID 10 (R): N 120.534 120.534 117.545 2.989 RESID 10 (R): HA 4.341 4.341 4.026 0.315 RESID 10 (R): CA 56.016 56.016 57.844 -1.828 RESID 10 (R): CB 30.809 30.809 29.116 1.694 RESID 10 (R): H 8.469 8.469 8.586 -0.117 RESID 11 (H): HA 4.825 4.825 4.640 0.185 RESID 11 (H): CA 55.461 55.461 55.606 -0.145 RESID 11 (H): CB 30.191 30.191 30.323 -0.132 RESID 12 (L): N 122.284 122.284 124.078 -1.794 RESID 12 (L): CA 53.609 53.609 52.839 0.770 RESID 12 (L): CB 45.030 45.030 43.882 1.149 RESID 12 (L): H 8.250 8.250 8.199 0.051 RESID 13 (M): N 121.493 121.493 119.999 1.494 RESID 13 (M): HA 4.038 4.038 4.459 -0.421 RESID 13 (M): CA 54.449 54.449 55.169 -0.720 RESID 13 (M): CB 35.015 35.015 34.154 0.861 RESID 13 (M): H 8.955 8.955 8.437 0.518 RESID 14 (D): N 127.113 127.113 126.780 0.333 RESID 14 (D): HA 4.100 4.100 4.344 -0.244 RESID 14 (D): CA 52.456 52.456 55.066 -2.610 RESID 14 (D): CB 42.510 42.510 40.816 1.694 RESID 14 (D): H 8.514 8.514 8.708 -0.194 RESID 15 (P): HA 3.853 3.853 4.006 -0.153 RESID 15 (P): CA 66.654 66.654 66.088 0.566 RESID 15 (P): CB 31.651 31.651 31.866 -0.215 RESID 16 (H): N 115.776 115.776 115.376 0.400 RESID 16 (H): HA 4.278 4.278 4.400 -0.122 RESID 16 (H): CA 58.918 58.918 58.778 0.140 RESID 16 (H): CB 29.208 29.208 28.302 0.905 RESID 16 (H): H 8.591 8.591 7.403 1.188 RESID 17 (I): N 122.675 122.675 120.504 2.171 RESID 17 (I): HA 3.484 3.484 3.716 -0.232 RESID 17 (I): CA 63.226 63.226 64.462 -1.236 RESID 17 (I): CB 36.097 36.097 36.644 -0.547 RESID 17 (I): H 7.558 7.558 8.061 -0.503 RESID 18 (F): N 120.513 120.513 121.191 -0.678 RESID 18 (F): HA 4.003 4.003 4.161 -0.158 RESID 18 (F): CA 62.804 62.804 61.782 1.022 RESID 18 (F): CB 39.640 39.640 39.440 0.200 RESID 18 (F): H 7.831 7.831 8.183 -0.352 RESID 19 (T): N 114.555 114.555 115.250 -0.695 RESID 19 (T): HA 3.657 3.657 4.067 -0.410 RESID 19 (T): CA 66.485 66.485 66.132 0.353 RESID 19 (T): CB 68.345 68.345 68.305 0.041 RESID 19 (T): H 9.036 9.036 8.483 0.553 RESID 20 (S): N 113.030 113.030 117.128 -4.098 RESID 20 (S): HA 4.062 4.062 4.218 -0.156 RESID 20 (S): CA 60.610 60.610 61.104 -0.494 RESID 20 (S): CB 63.843 63.843 63.179 0.664 RESID 20 (S): H 7.809 7.809 8.730 -0.921 RESID 21 (N): N 115.629 115.629 117.647 -2.018 RESID 21 (N): HA 4.411 4.411 4.217 0.194 RESID 21 (N): CA 56.989 56.989 54.891 2.098 RESID 21 (N): CB 41.580 41.580 37.981 3.599 RESID 21 (N): H 7.362 7.362 7.460 -0.098 RESID 22 (F): N 117.773 117.773 113.569 4.204 RESID 22 (F): HA 4.273 4.273 4.544 -0.271 RESID 22 (F): CA 56.460 56.460 56.552 -0.092 RESID 22 (F): CB 37.830 37.830 39.439 -1.609 RESID 22 (F): H 8.296 8.296 7.446 0.850 RESID 23 (N): N 115.026 115.026 121.391 -6.365 RESID 23 (N): HA 4.529 4.529 4.274 0.255 RESID 23 (N): CA 53.642 53.642 53.438 0.204 RESID 23 (N): CB 36.623 36.623 39.284 -2.661 RESID 23 (N): H 6.097 6.097 7.487 -1.390 RESID 24 (N): N 122.900 122.900 124.840 -1.940 RESID 24 (N): HA 4.433 4.433 4.172 0.261 RESID 24 (N): CA 53.273 53.273 53.932 -0.659 RESID 24 (N): CB 37.892 37.892 37.647 0.245 RESID 24 (N): H 7.083 7.083 7.750 -0.667 RESID 25 (G): N 105.587 105.587 111.861 -6.274 RESID 25 (G): CA 44.865 44.865 44.619 0.246 RESID 25 (G): H 8.520 8.520 8.524 -0.004 RESID 26 (I): N 120.182 120.182 117.648 2.534 RESID 26 (I): HA 4.174 4.174 4.413 -0.239 RESID 26 (I): CA 60.443 60.443 58.812 1.631 RESID 26 (I): CB 40.515 40.515 39.814 0.701 RESID 26 (I): H 6.944 6.944 7.569 -0.625 RESID 27 (G): N 111.665 111.665 105.840 5.825 RESID 27 (G): CA 45.319 45.319 44.934 0.385 RESID 27 (G): H 8.457 8.457 8.503 -0.046 RESID 28 (R): N 117.565 117.565 119.898 -2.333 RESID 28 (R): CA 53.565 53.565 55.081 -1.516 RESID 28 (R): H 6.741 6.741 8.174 -1.433 RESID 29 (H): CA 58.003 58.003 54.696 3.307 RESID 29 (H): CB 29.044 29.044 27.832 1.212 RESID 29 (H): H 8.636 8.636 8.792 -0.156 RESID 30 (K): N 119.344 119.344 121.349 -2.005 RESID 30 (K): HA 4.421 4.421 4.339 0.082 RESID 30 (K): CA 56.864 56.864 55.221 1.643 RESID 30 (K): CB 35.191 35.191 33.529 1.663 RESID 30 (K): H 7.870 7.870 6.996 0.874 RESID 31 (T): N 118.233 118.233 115.976 2.257 RESID 31 (T): HA 4.125 4.125 3.639 0.486 RESID 31 (T): CA 63.175 63.175 64.258 -1.083 RESID 31 (T): H 8.436 8.436 7.294 1.142 RESID 32 (Y): N 124.026 124.026 125.890 -1.864 RESID 32 (Y): HA 4.936 4.936 4.838 0.098 RESID 32 (Y): CA 57.501 57.501 57.809 -0.308 RESID 32 (Y): CB 44.404 44.404 41.476 2.928 RESID 32 (Y): H 8.244 8.244 8.361 -0.117 RESID 33 (L): N 125.428 125.428 124.983 0.445 RESID 33 (L): HA 5.079 5.079 5.181 -0.102 RESID 33 (L): CA 54.838 54.838 53.533 1.305 RESID 33 (L): CB 46.984 46.984 45.297 1.687 RESID 33 (L): H 9.232 9.232 8.295 0.937 RESID 34 (C): N 125.975 125.975 126.576 -0.601 RESID 34 (C): HA 5.006 5.006 5.199 -0.193 RESID 34 (C): CA 57.145 57.145 55.097 2.048 RESID 34 (C): CB 28.302 28.302 26.451 1.851 RESID 34 (C): H 9.640 9.640 9.259 0.381 RESID 35 (Y): N 121.183 121.183 121.425 -0.242 RESID 35 (Y): HA 6.488 6.488 5.805 0.683 RESID 35 (Y): CA 54.782 54.782 54.789 -0.007 RESID 35 (Y): CB 43.090 43.090 40.958 2.132 RESID 35 (Y): H 9.094 9.094 8.650 0.444 RESID 36 (E): N 115.538 115.538 119.536 -3.998 RESID 36 (E): HA 5.435 5.435 4.929 0.506 RESID 36 (E): CA 55.391 55.391 55.128 0.263 RESID 36 (E): CB 34.544 34.544 33.889 0.655 RESID 36 (E): H 8.977 8.977 8.646 0.331 RESID 37 (V): N 121.600 121.600 123.660 -2.060 RESID 37 (V): HA 5.159 5.159 4.635 0.524 RESID 37 (V): CA 62.048 62.048 60.502 1.546 RESID 37 (V): CB 35.070 35.070 34.270 0.800 RESID 37 (V): H 9.271 9.271 9.208 0.063 RESID 38 (E): N 125.227 125.227 126.047 -0.820 RESID 38 (E): HA 5.218 5.218 5.030 0.188 RESID 38 (E): CA 54.252 54.252 54.672 -0.420 RESID 38 (E): CB 34.927 34.927 32.916 2.011 RESID 38 (E): H 9.114 9.114 8.326 0.788 RESID 39 (R): N 124.872 124.872 125.605 -0.733 RESID 39 (R): HA 5.365 5.365 4.394 0.971 RESID 39 (R): CA 55.247 55.247 56.033 -0.786 RESID 39 (R): CB 32.565 32.565 31.726 0.839 RESID 39 (R): H 9.215 9.215 8.320 0.895 RESID 40 (L): N 126.510 126.510 127.820 -1.310 RESID 40 (L): HA 4.753 4.753 4.650 0.103 RESID 40 (L): CA 54.323 54.323 54.934 -0.611 RESID 40 (L): CB 40.843 40.843 43.321 -2.478 RESID 40 (L): H 8.659 8.659 7.798 0.861 RESID 41 (D): N 124.410 124.410 124.015 0.395 RESID 41 (D): HA 4.793 4.793 4.827 -0.034 RESID 41 (D): CA 53.218 53.218 53.275 -0.057 RESID 41 (D): CB 41.733 41.733 42.235 -0.502 RESID 41 (D): H 8.575 8.575 8.824 -0.249 RESID 42 (N): N 123.319 123.319 121.909 1.410 RESID 42 (N): HA 4.420 4.420 4.316 0.104 RESID 42 (N): CA 54.173 54.173 53.189 0.984 RESID 42 (N): CB 37.847 37.847 38.572 -0.725 RESID 42 (N): H 9.048 9.048 9.117 -0.069 RESID 43 (G): N 106.044 106.044 104.079 1.965 RESID 43 (G): CA 45.394 45.394 45.343 0.051 RESID 43 (G): H 8.548 8.548 8.376 0.172 RESID 44 (T): N 115.893 115.893 120.928 -5.035 RESID 44 (T): HA 4.524 4.524 4.324 0.200 RESID 44 (T): CA 61.285 61.285 63.293 -2.008 RESID 44 (T): CB 70.572 70.572 69.172 1.400 RESID 44 (T): H 7.833 7.833 7.864 -0.031 RESID 45 (S): N 119.589 119.589 122.982 -3.393 RESID 45 (S): HA 4.804 4.804 4.777 0.027 RESID 45 (S): CA 58.080 58.080 57.691 0.389 RESID 45 (S): CB 64.265 64.265 63.721 0.543 RESID 45 (S): H 8.590 8.590 8.688 -0.098 RESID 46 (V): N 125.827 125.827 127.626 -1.799 RESID 46 (V): HA 4.293 4.293 4.266 0.027 RESID 46 (V): CA 61.843 61.843 61.490 0.353 RESID 46 (V): CB 33.517 33.517 32.244 1.273 RESID 46 (V): H 9.034 9.034 8.924 0.110 RESID 47 (K): N 126.528 126.528 128.490 -1.962 RESID 47 (K): HA 4.285 4.285 4.403 -0.118 RESID 47 (K): CA 57.665 57.665 56.125 1.540 RESID 47 (K): CB 32.792 32.792 33.232 -0.440 RESID 47 (K): H 8.738 8.738 8.319 0.419 RESID 48 (M): N 122.645 122.645 126.632 -3.987 RESID 48 (M): HA 5.195 5.195 4.571 0.624 RESID 48 (M): CA 54.747 54.747 55.956 -1.209 RESID 48 (M): CB 32.379 32.379 33.494 -1.115 RESID 48 (M): H 8.334 8.334 8.196 0.138 RESID 49 (D): N 123.713 123.713 122.021 1.692 RESID 49 (D): HA 4.424 4.424 4.521 -0.097 RESID 49 (D): CA 56.610 56.610 56.255 0.355 RESID 49 (D): CB 41.034 41.034 41.135 -0.101 RESID 49 (D): H 8.575 8.575 8.693 -0.118 RESID 50 (Q): N 117.540 117.540 120.010 -2.470 RESID 50 (Q): H 9.110 9.110 8.438 0.672 RESID 51 (H): HA 5.151 5.151 4.680 0.471 RESID 51 (H): CA 54.834 54.834 56.399 -1.565 RESID 51 (H): H 8.031 8.031 8.066 -0.035 RESID 52 (R): N 117.888 117.888 120.225 -2.337 RESID 52 (R): HA 5.237 5.237 4.661 0.576 RESID 52 (R): CA 55.055 55.055 54.994 0.061 RESID 52 (R): CB 33.054 33.054 32.277 0.777 RESID 52 (R): H 7.685 7.685 7.379 0.306 RESID 53 (G): N 108.573 108.573 107.629 0.944 RESID 53 (G): CA 45.708 45.708 44.620 1.087 RESID 53 (G): H 7.529 7.529 7.519 0.010 RESID 54 (F): N 113.146 113.146 115.897 -2.751 RESID 54 (F): HA 5.995 5.995 5.687 0.308 RESID 54 (F): CA 55.856 55.856 56.163 -0.307 RESID 54 (F): CB 44.363 44.363 42.072 2.291 RESID 54 (F): H 8.287 8.287 7.721 0.566 RESID 55 (L): N 119.389 119.389 120.497 -1.108 RESID 55 (L): HA 4.695 4.695 4.307 0.388 RESID 55 (L): CA 53.712 53.712 52.962 0.750 RESID 55 (L): CB 46.628 46.628 46.185 0.443 RESID 55 (L): H 9.452 9.452 8.570 0.882 RESID 56 (H): N 114.176 114.176 113.966 0.210 RESID 56 (H): HA 5.439 5.439 5.046 0.393 RESID 56 (H): CA 53.465 53.465 53.088 0.377 RESID 56 (H): CB 31.467 31.467 30.768 0.699 RESID 56 (H): H 7.709 7.709 7.676 0.033 RESID 57 (N): N 116.522 116.522 119.289 -2.767 RESID 57 (N): HA 4.415 4.415 4.407 0.008 RESID 57 (N): CA 54.184 54.184 54.824 -0.640 RESID 57 (N): CB 38.662 38.662 39.533 -0.872 RESID 57 (N): H 8.684 8.684 7.896 0.788 RESID 58 (Q): N 122.850 122.850 118.683 4.167 RESID 58 (Q): HA 4.389 4.389 4.126 0.263 RESID 58 (Q): CA 54.853 54.853 57.182 -2.329 RESID 58 (Q): CB 30.382 30.382 29.145 1.237 RESID 58 (Q): H 9.099 9.099 8.281 0.818 RESID 59 (A): HA 4.300 4.300 4.575 -0.275 RESID 59 (A): CA 52.504 52.504 52.465 0.039 RESID 59 (A): CB 19.421 19.421 20.229 -0.808 RESID 60 (K): N 119.998 119.998 119.307 0.691 RESID 60 (K): HA 3.776 3.776 4.536 -0.760 RESID 60 (K): CA 56.301 56.301 56.103 0.198 RESID 60 (K): CB 32.816 32.816 33.112 -0.296 RESID 60 (K): H 8.344 8.344 8.412 -0.068 RESID 61 (N): N 119.688 119.688 119.034 0.654 RESID 61 (N): HA 4.455 4.455 4.759 -0.304 RESID 61 (N): CA 52.904 52.904 52.626 0.278 RESID 61 (N): CB 38.537 38.537 37.576 0.961 RESID 61 (N): H 8.643 8.643 8.566 0.077 RESID 62 (L): N 124.761 124.761 119.933 4.828 RESID 62 (L): HA 3.934 3.934 4.343 -0.409 RESID 62 (L): CA 57.245 57.245 57.494 -0.249 RESID 62 (L): CB 40.943 40.943 42.141 -1.198 RESID 62 (L): H 8.873 8.873 7.958 0.915 RESID 63 (L): N 120.312 120.312 120.142 0.170 RESID 63 (L): HA 4.199 4.199 4.195 0.004 RESID 63 (L): CA 57.077 57.077 57.645 -0.568 RESID 63 (L): CB 41.257 41.257 41.504 -0.247 RESID 63 (L): H 8.145 8.145 8.136 0.009 RESID 64 (C): N 113.898 113.898 117.223 -3.325 RESID 64 (C): HA 4.171 4.171 4.453 -0.282 RESID 64 (C): CA 57.784 57.784 59.081 -1.297 RESID 64 (C): CB 28.718 28.718 27.450 1.268 RESID 64 (C): H 7.376 7.376 8.072 -0.696 RESID 65 (G): N 108.894 108.894 109.140 -0.246 RESID 65 (G): CA 45.983 45.983 44.742 1.242 RESID 65 (G): H 7.789 7.789 7.386 0.403 RESID 66 (F): N 118.711 118.711 118.075 0.636 RESID 66 (F): HA 3.917 3.917 4.375 -0.458 RESID 66 (F): CA 55.940 55.940 56.830 -0.890 RESID 66 (F): CB 40.268 40.268 40.298 -0.030 RESID 66 (F): H 7.699 7.699 7.016 0.683 RESID 67 (Y): N 124.623 124.623 119.704 4.919 RESID 67 (Y): HA 4.300 4.300 4.718 -0.418 RESID 67 (Y): CA 58.764 58.764 55.907 2.857 RESID 67 (Y): CB 38.153 38.153 37.904 0.249 RESID 67 (Y): H 8.568 8.568 6.827 1.741 RESID 69 (R): N 121.427 121.427 121.447 -0.020 RESID 69 (R): CA 57.057 57.057 54.465 2.591 RESID 69 (R): CB 32.296 32.296 32.228 0.068 RESID 69 (R): H 8.313 8.313 8.270 0.043 RESID 70 (H): N 128.351 128.351 124.013 4.338 RESID 70 (H): HA 4.782 4.782 4.813 -0.031 RESID 70 (H): CA 56.716 56.716 55.091 1.625 RESID 70 (H): CB 31.776 31.776 30.606 1.170 RESID 70 (H): H 9.182 9.182 7.958 1.224 RESID 71 (A): N 125.649 125.649 124.591 1.058 RESID 71 (A): HA 3.357 3.357 3.979 -0.622 RESID 71 (A): CA 55.782 55.782 55.021 0.761 RESID 71 (A): CB 18.010 18.010 18.908 -0.898 RESID 71 (A): H 8.968 8.968 8.902 0.066 RESID 72 (E): N 119.941 119.941 118.809 1.132 RESID 72 (E): HA 2.977 2.977 3.729 -0.752 RESID 72 (E): CA 60.956 60.956 59.486 1.470 RESID 72 (E): CB 28.006 28.006 28.633 -0.627 RESID 72 (E): H 12.692 12.692 8.623 4.069 RESID 73 (L): N 114.882 114.882 119.431 -4.549 RESID 73 (L): HA 3.585 3.585 3.928 -0.343 RESID 73 (L): CA 56.661 56.661 58.616 -1.955 RESID 73 (L): CB 39.245 39.245 41.424 -2.179 RESID 73 (L): H 6.637 6.637 8.240 -1.603 RESID 74 (R): N 117.799 117.799 118.626 -0.827 RESID 74 (R): CA 59.042 59.042 59.286 -0.244 RESID 74 (R): CB 29.175 29.175 30.131 -0.956 RESID 74 (R): H 7.556 7.556 7.370 0.186 RESID 75 (F): N 119.783 119.783 120.733 -0.950 RESID 75 (F): HA 3.561 3.561 4.108 -0.547 RESID 75 (F): CA 61.674 61.674 60.014 1.660 RESID 75 (F): CB 38.038 38.038 38.740 -0.702 RESID 75 (F): H 8.233 8.233 7.984 0.249 RESID 76 (L): N 119.526 119.526 118.937 0.589 RESID 76 (L): HA 3.558 3.558 3.119 0.440 RESID 76 (L): CA 58.039 58.039 57.266 0.773 RESID 76 (L): CB 39.016 39.016 41.467 -2.450 RESID 76 (L): H 7.629 7.629 8.241 -0.612 RESID 77 (D): N 118.215 118.215 118.168 0.047 RESID 77 (D): HA 4.158 4.158 4.375 -0.217 RESID 77 (D): CA 56.400 56.400 56.969 -0.569 RESID 77 (D): CB 40.368 40.368 41.362 -0.994 RESID 77 (D): H 8.190 8.190 7.555 0.635 RESID 78 (L): N 117.496 117.496 116.700 0.796 RESID 78 (L): HA 4.290 4.290 4.320 -0.030 RESID 78 (L): CA 54.985 54.985 56.676 -1.691 RESID 78 (L): CB 42.401 42.401 41.682 0.719 RESID 78 (L): H 7.252 7.252 7.477 -0.225 RESID 79 (V): N 120.915 120.915 122.050 -1.135 RESID 79 (V): HA 3.223 3.223 3.492 -0.269 RESID 79 (V): CA 68.528 68.528 68.655 -0.127 RESID 79 (V): CB 29.120 29.120 28.965 0.155 RESID 79 (V): H 7.179 7.179 7.323 -0.144 RESID 80 (P): HA 3.975 3.975 4.283 -0.308 RESID 80 (P): CA 66.787 66.787 65.969 0.818 RESID 80 (P): CB 29.808 29.808 30.740 -0.932 RESID 81 (S): N 112.727 112.727 114.623 -1.896 RESID 81 (S): HA 4.314 4.314 4.217 0.097 RESID 81 (S): CA 60.618 60.618 60.902 -0.284 RESID 81 (S): CB 63.450 63.450 62.848 0.602 RESID 81 (S): H 7.828 7.828 7.844 -0.016 RESID 82 (L): N 120.918 120.918 119.572 1.346 RESID 82 (L): HA 3.874 3.874 4.463 -0.589 RESID 82 (L): CA 55.492 55.492 55.171 0.321 RESID 82 (L): CB 40.211 40.211 42.881 -2.670 RESID 82 (L): H 7.912 7.912 7.681 0.231 RESID 83 (Q): N 111.397 111.397 115.999 -4.602 RESID 83 (Q): HA 3.808 3.808 3.993 -0.185 RESID 83 (Q): CA 56.166 56.166 55.810 0.356 RESID 83 (Q): CB 26.668 26.668 26.962 -0.294 RESID 83 (Q): H 7.458 7.458 7.892 -0.434 RESID 84 (L): N 118.520 118.520 121.549 -3.029 RESID 84 (L): HA 3.719 3.719 4.086 -0.367 RESID 84 (L): CA 54.742 54.742 55.870 -1.128 RESID 84 (L): CB 39.245 39.245 41.852 -2.607 RESID 84 (L): H 8.736 8.736 8.218 0.518 RESID 85 (D): N 126.187 126.187 124.732 1.455 RESID 85 (D): HA 4.883 4.883 4.873 0.010 RESID 85 (D): CA 51.346 51.346 51.577 -0.231 RESID 85 (D): CB 42.948 42.948 41.013 1.935 RESID 85 (D): H 8.415 8.415 8.112 0.303 RESID 86 (P): HA 3.928 3.928 4.668 -0.740 RESID 86 (P): CA 63.638 63.638 63.370 0.268 RESID 86 (P): CB 31.286 31.286 31.567 -0.281 RESID 87 (A): N 121.030 121.030 122.150 -1.120 RESID 87 (A): HA 4.418 4.418 4.070 0.348 RESID 87 (A): CA 52.172 52.172 54.254 -2.082 RESID 87 (A): CB 19.348 19.348 18.908 0.440 RESID 87 (A): H 8.504 8.504 8.411 0.093 RESID 88 (Q): N 119.601 119.601 113.691 5.910 RESID 88 (Q): HA 4.522 4.522 4.488 0.034 RESID 88 (Q): CA 53.434 53.434 53.885 -0.451 RESID 88 (Q): CB 30.049 30.049 31.333 -1.284 RESID 88 (Q): H 8.125 8.125 7.944 0.181 RESID 89 (I): N 118.195 118.195 118.931 -0.736 RESID 89 (I): HA 4.969 4.969 4.248 0.721 RESID 89 (I): CA 59.541 59.541 59.133 0.408 RESID 89 (I): CB 39.252 39.252 37.825 1.427 RESID 89 (I): H 8.099 8.099 8.340 -0.241 RESID 90 (Y): N 122.421 122.421 123.096 -0.675 RESID 90 (Y): HA 5.361 5.361 4.925 0.436 RESID 90 (Y): CA 56.040 56.040 56.974 -0.934 RESID 90 (Y): CB 42.826 42.826 43.446 -0.620 RESID 90 (Y): H 8.892 8.892 8.114 0.778 RESID 91 (R): N 121.043 121.043 121.029 0.014 RESID 91 (R): HA 5.243 5.243 4.918 0.325 RESID 91 (R): CA 54.535 54.535 56.201 -1.666 RESID 91 (R): CB 33.132 33.132 33.192 -0.060 RESID 91 (R): H 9.327 9.327 8.613 0.714 RESID 92 (V): N 132.287 132.287 129.544 2.743 RESID 92 (V): HA 4.924 4.924 4.751 0.173 RESID 92 (V): CA 60.905 60.905 62.034 -1.129 RESID 92 (V): CB 32.853 32.853 33.254 -0.401 RESID 92 (V): H 9.668 9.668 8.912 0.756 RESID 93 (T): N 124.468 124.468 124.581 -0.113 RESID 93 (T): HA 5.264 5.264 4.712 0.552 RESID 93 (T): CA 61.616 61.616 62.281 -0.665 RESID 93 (T): CB 70.082 70.082 69.755 0.327 RESID 93 (T): H 9.381 9.381 8.854 0.527 RESID 94 (W): N 124.491 124.491 127.421 -2.930 RESID 94 (W): HA 5.666 5.666 5.031 0.635 RESID 94 (W): CA 52.205 52.205 54.940 -2.735 RESID 94 (W): CB 33.668 33.668 30.816 2.852 RESID 94 (W): H 9.071 9.071 9.036 0.035 RESID 95 (F): N 122.179 122.179 122.820 -0.641 RESID 95 (F): HA 5.670 5.670 4.950 0.720 RESID 95 (F): CA 56.774 56.774 57.284 -0.510 RESID 95 (F): CB 39.449 39.449 40.008 -0.559 RESID 95 (F): H 9.578 9.578 9.173 0.405 RESID 96 (I): N 125.072 125.072 121.626 3.446 RESID 96 (I): HA 5.973 5.973 5.305 0.668 RESID 96 (I): CA 58.427 58.427 59.591 -1.164 RESID 96 (I): CB 45.073 45.073 40.594 4.479 RESID 96 (I): H 9.816 9.816 9.180 0.636 RESID 97 (S): N 124.020 124.020 117.470 6.550 RESID 97 (S): HA 3.623 3.623 4.885 -1.262 RESID 97 (S): CA 61.750 61.750 59.683 2.067 RESID 97 (S): CB 63.711 63.711 63.864 -0.153 RESID 97 (S): H 9.156 9.156 8.444 0.712 RESID 98 (W): N 114.829 114.829 120.975 -6.146 RESID 98 (W): HA 5.339 5.339 5.036 0.303 RESID 98 (W): CA 54.671 54.671 57.476 -2.805 RESID 98 (W): CB 34.751 34.751 31.719 3.032 RESID 98 (W): H 6.619 6.619 7.880 -1.261 RESID 99 (S): N 115.444 115.444 116.771 -1.327 RESID 99 (S): CA 58.045 58.045 57.066 0.979 RESID 99 (S): CB 61.927 61.927 63.153 -1.226 RESID 99 (S): H 8.590 8.590 8.529 0.061 RESID 100 (P): CA 61.925 61.925 63.846 -1.921 RESID 100 (P): CB 34.796 34.796 32.326 2.470 RESID 101 (C): N 121.768 121.768 115.648 6.120 RESID 101 (C): CA 58.659 58.659 56.967 1.692 RESID 101 (C): CB 30.189 30.189 27.222 2.967 RESID 101 (C): H 8.686 8.686 8.413 0.273 RESID 102 (F): N 115.031 115.031 123.854 -8.823 RESID 102 (F): CA 58.960 58.960 57.033 1.927 RESID 102 (F): CB 40.157 40.157 38.506 1.651 RESID 102 (F): H 9.318 9.318 8.612 0.706 RESID 103 (S): N 119.552 119.552 120.845 -1.293 RESID 103 (S): HA 3.713 3.713 4.212 -0.499 RESID 103 (S): CA 63.368 63.368 61.730 1.638 RESID 103 (S): CB 60.539 60.539 63.167 -2.628 RESID 103 (S): H 10.858 10.858 8.945 1.913 RESID 104 (W): N 117.909 117.909 122.098 -4.189 RESID 104 (W): HA 3.776 3.776 4.772 -0.996 RESID 104 (W): CA 59.214 59.214 59.040 0.174 RESID 104 (W): CB 27.886 27.886 29.615 -1.729 RESID 104 (W): H 7.880 7.880 8.768 -0.888 RESID 105 (G): N 106.359 106.359 108.219 -1.860 RESID 105 (G): CA 46.081 46.081 46.977 -0.896 RESID 105 (G): H 7.468 7.468 8.525 -1.057 RESID 106 (C): N 120.359 120.359 121.366 -1.007 RESID 106 (C): HA 3.859 3.859 4.487 -0.628 RESID 106 (C): CA 67.102 67.102 63.380 3.721 RESID 106 (C): CB 28.718 28.718 26.404 2.314 RESID 106 (C): H 7.366 7.366 8.724 -1.358 RESID 107 (A): N 119.725 119.725 122.227 -2.502 RESID 107 (A): HA 3.865 3.865 4.057 -0.192 RESID 107 (A): CA 56.934 56.934 55.155 1.779 RESID 107 (A): CB 18.443 18.443 17.992 0.451 RESID 107 (A): H 8.719 8.719 8.713 0.006 RESID 108 (G): N 103.829 103.829 107.599 -3.770 RESID 108 (G): CA 46.894 46.894 47.185 -0.291 RESID 108 (G): H 8.555 8.555 8.045 0.510 RESID 109 (E): N 123.162 123.162 122.453 0.709 RESID 109 (E): HA 4.266 4.266 4.123 0.143 RESID 109 (E): CA 59.292 59.292 59.372 -0.080 RESID 109 (E): CB 30.382 30.382 29.547 0.836 RESID 109 (E): H 8.023 8.023 7.791 0.232 RESID 110 (V): N 121.866 121.866 119.879 1.987 RESID 110 (V): HA 3.699 3.699 3.749 -0.050 RESID 110 (V): CA 67.043 67.043 66.008 1.035 RESID 110 (V): CB 31.006 31.006 31.416 -0.410 RESID 110 (V): H 8.942 8.942 8.553 0.389 RESID 111 (R): N 120.587 120.587 120.688 -0.101 RESID 111 (R): HA 3.786 3.786 3.753 0.033 RESID 111 (R): CA 60.081 60.081 59.899 0.182 RESID 111 (R): CB 29.175 29.175 29.964 -0.789 RESID 111 (R): H 8.653 8.653 8.435 0.218 RESID 112 (A): N 120.687 120.687 120.603 0.084 RESID 112 (A): HA 4.134 4.134 4.056 0.078 RESID 112 (A): CA 55.418 55.418 54.898 0.520 RESID 112 (A): CB 17.991 17.991 18.075 -0.084 RESID 112 (A): H 7.875 7.875 7.918 -0.043 RESID 113 (F): N 118.950 118.950 119.054 -0.104 RESID 113 (F): HA 4.337 4.337 4.098 0.239 RESID 113 (F): CA 61.376 61.376 61.855 -0.479 RESID 113 (F): CB 39.387 39.387 39.295 0.092 RESID 113 (F): H 8.139 8.139 7.662 0.477 RESID 114 (L): N 120.595 120.595 119.664 0.931 RESID 114 (L): HA 3.800 3.800 4.010 -0.210 RESID 114 (L): CA 57.133 57.133 57.396 -0.263 RESID 114 (L): CB 40.909 40.909 41.636 -0.728 RESID 114 (L): H 8.639 8.639 7.996 0.643 RESID 115 (Q): N 117.666 117.666 117.076 0.590 RESID 115 (Q): HA 4.023 4.023 3.928 0.095 RESID 115 (Q): CA 58.386 58.386 58.659 -0.273 RESID 115 (Q): CB 28.538 28.538 28.415 0.123 RESID 115 (Q): H 8.167 8.167 8.094 0.073 RESID 116 (E): N 115.380 115.380 116.526 -1.146 RESID 116 (E): HA 4.322 4.322 4.294 0.028 RESID 116 (E): CA 57.062 57.062 56.764 0.298 RESID 116 (E): CB 30.715 30.715 31.682 -0.967 RESID 116 (E): H 7.448 7.448 7.690 -0.242 RESID 117 (N): N 119.831 119.831 117.118 2.713 RESID 117 (N): HA 5.065 5.065 4.767 0.298 RESID 117 (N): CA 52.185 52.185 52.552 -0.367 RESID 117 (N): CB 38.246 38.246 39.001 -0.755 RESID 117 (N): H 7.632 7.632 8.252 -0.620 RESID 118 (T): N 111.041 111.041 115.518 -4.477 RESID 118 (T): HA 4.317 4.317 4.214 0.103 RESID 118 (T): CA 64.081 64.081 62.205 1.876 RESID 118 (T): CB 68.767 68.767 68.720 0.047 RESID 118 (T): H 8.054 8.054 7.774 0.280 RESID 119 (H): N 120.403 120.403 115.498 4.905 RESID 119 (H): HA 4.289 4.289 4.621 -0.332 RESID 119 (H): CA 56.601 56.601 55.066 1.535 RESID 119 (H): CB 30.320 30.320 29.359 0.961 RESID 119 (H): H 9.248 9.248 8.296 0.952 RESID 120 (V): N 120.001 120.001 119.628 0.373 RESID 120 (V): HA 4.526 4.526 4.667 -0.141 RESID 120 (V): CA 61.890 61.890 58.745 3.145 RESID 120 (V): CB 32.995 32.995 34.833 -1.838 RESID 120 (V): H 7.379 7.379 7.386 -0.007 RESID 121 (R): N 125.312 125.312 127.742 -2.430 RESID 121 (R): HA 4.810 4.810 4.467 0.343 RESID 121 (R): CA 53.067 53.067 53.354 -0.287 RESID 121 (R): CB 30.580 30.580 29.810 0.770 RESID 121 (R): H 8.775 8.775 8.305 0.470 RESID 122 (L): N 125.483 125.483 126.658 -1.175 RESID 122 (L): HA 5.160 5.160 4.948 0.212 RESID 122 (L): CA 53.301 53.301 53.362 -0.061 RESID 122 (L): CB 46.672 46.672 44.153 2.519 RESID 122 (L): H 9.345 9.345 8.678 0.667 RESID 123 (R): N 127.748 127.748 125.343 2.405 RESID 123 (R): HA 4.736 4.736 4.479 0.257 RESID 123 (R): CA 54.167 54.167 54.434 -0.267 RESID 123 (R): CB 32.812 32.812 33.936 -1.124 RESID 123 (R): H 9.053 9.053 8.116 0.937 RESID 124 (I): N 123.665 123.665 123.022 0.643 RESID 124 (I): HA 4.442 4.442 4.231 0.211 RESID 124 (I): CA 60.759 60.759 60.007 0.752 RESID 124 (I): CB 41.893 41.893 40.547 1.346 RESID 124 (I): H 9.019 9.019 8.592 0.427 RESID 125 (F): N 126.320 126.320 127.389 -1.069 RESID 125 (F): HA 5.165 5.165 5.409 -0.244 RESID 125 (F): CA 55.914 55.914 55.855 0.059 RESID 125 (F): CB 40.819 40.819 40.878 -0.059 RESID 125 (F): H 9.359 9.359 8.136 1.223 RESID 126 (A): N 124.526 124.526 127.932 -3.406 RESID 126 (A): HA 5.816 5.816 4.984 0.832 RESID 126 (A): CA 48.870 48.870 50.703 -1.833 RESID 126 (A): CB 20.334 20.334 19.216 1.118 RESID 126 (A): H 9.091 9.091 8.465 0.626 RESID 127 (A): N 126.272 126.272 129.828 -3.556 RESID 127 (A): HA 4.751 4.751 4.379 0.372 RESID 127 (A): CA 55.468 55.468 54.372 1.096 RESID 127 (A): CB 19.605 19.605 19.746 -0.141 RESID 127 (A): H 9.049 9.049 8.989 0.060 RESID 128 (R): N 108.570 108.570 116.434 -7.864 RESID 128 (R): CA 54.414 54.414 54.340 0.074 RESID 128 (R): CB 37.206 37.206 33.996 3.210 RESID 128 (R): H 6.741 6.741 7.560 -0.819 RESID 129 (I): N 121.285 121.285 120.483 0.802 RESID 129 (I): HA 4.291 4.291 4.232 0.059 RESID 129 (I): CA 60.867 60.867 60.810 0.057 RESID 129 (I): CB 38.829 38.829 39.248 -0.419 RESID 129 (I): H 8.340 8.340 8.358 -0.018 RESID 130 (Y): N 130.143 130.143 126.554 3.589 RESID 130 (Y): HA 5.335 5.335 4.272 1.063 RESID 130 (Y): CA 56.926 56.926 57.480 -0.554 RESID 130 (Y): CB 38.163 38.163 40.308 -2.145 RESID 130 (Y): H 8.870 8.870 8.418 0.452 RESID 131 (D): N 123.662 123.662 122.516 1.146 RESID 131 (D): HA 3.667 3.667 4.836 -1.169 RESID 131 (D): CA 54.713 54.713 53.060 1.653 RESID 131 (D): CB 38.901 38.901 43.610 -4.709 RESID 131 (D): H 8.123 8.123 7.928 0.195 RESID 132 (Y): N 116.852 116.852 120.164 -3.312 RESID 132 (Y): HA 3.915 3.915 4.726 -0.811 RESID 132 (Y): CA 59.468 59.468 59.289 0.179 RESID 132 (Y): CB 39.037 39.037 39.593 -0.556 RESID 132 (Y): H 6.448 6.448 8.717 -2.269 RESID 133 (D): N 116.930 116.930 118.896 -1.966 RESID 133 (D): CA 50.165 50.165 51.652 -1.487 RESID 133 (D): CB 42.782 42.782 40.084 2.698 RESID 133 (D): H 7.005 7.005 8.124 -1.119 RESID 134 (P): HA 4.103 4.103 4.607 -0.504 RESID 134 (P): CA 63.701 63.701 64.039 -0.338 RESID 134 (P): CB 32.090 32.090 31.837 0.253 RESID 135 (L): N 120.252 120.252 119.824 0.428 RESID 135 (L): HA 4.698 4.698 4.092 0.606 RESID 135 (L): CA 54.381 54.381 56.981 -2.600 RESID 135 (L): CB 39.744 39.744 41.415 -1.671 RESID 135 (L): H 8.456 8.456 8.005 0.451 RESID 136 (Y): N 117.432 117.432 118.612 -1.180 RESID 136 (Y): HA 4.061 4.061 4.066 -0.005 RESID 136 (Y): CA 61.058 61.058 59.631 1.427 RESID 136 (Y): CB 37.580 37.580 37.047 0.533 RESID 136 (Y): H 8.028 8.028 7.730 0.298 RESID 137 (K): N 122.000 122.000 118.781 3.219 RESID 137 (K): CA 60.299 60.299 58.897 1.402 RESID 137 (K): CB 30.798 30.798 31.955 -1.157 RESID 137 (K): H 7.503 7.503 7.872 -0.369 RESID 138 (E): N 121.833 121.833 118.933 2.900 RESID 138 (E): CA 59.841 59.841 59.050 0.791 RESID 138 (E): CB 27.469 27.469 29.387 -1.918 RESID 138 (E): H 8.752 8.752 7.696 1.056 RESID 139 (A): N 119.592 119.592 123.077 -3.485 RESID 139 (A): HA 3.846 3.846 4.134 -0.288 RESID 139 (A): CA 55.140 55.140 55.116 0.024 RESID 139 (A): CB 20.255 20.255 18.264 1.991 RESID 139 (A): H 7.682 7.682 7.572 0.110 RESID 140 (L): N 116.268 116.268 118.419 -2.151 RESID 140 (L): CA 58.193 58.193 57.785 0.408 RESID 140 (L): CB 41.095 41.095 41.558 -0.463 RESID 140 (L): H 7.175 7.175 7.588 -0.413 RESID 141 (Q): N 117.550 117.550 118.440 -0.890 RESID 141 (Q): HA 3.719 3.719 4.129 -0.410 RESID 141 (Q): CA 59.051 59.051 58.255 0.796 RESID 141 (Q): CB 27.594 27.594 28.409 -0.815 RESID 141 (Q): H 8.322 8.322 7.536 0.786 RESID 142 (M): N 118.520 118.520 119.028 -0.508 RESID 142 (M): HA 4.135 4.135 4.008 0.127 RESID 142 (M): CA 59.051 59.051 58.792 0.259 RESID 142 (M): CB 33.170 33.170 32.094 1.076 RESID 142 (M): H 8.241 8.241 8.228 0.013 RESID 143 (L): N 118.659 118.659 120.556 -1.897 RESID 143 (L): HA 4.292 4.292 3.953 0.339 RESID 143 (L): CA 58.115 58.115 57.821 0.294 RESID 143 (L): CB 41.377 41.377 41.595 -0.218 RESID 143 (L): H 7.932 7.932 8.515 -0.583 RESID 144 (R): N 121.294 121.294 119.303 1.991 RESID 144 (R): HA 4.426 4.426 3.877 0.549 RESID 144 (R): CA 58.989 58.989 59.082 -0.093 RESID 144 (R): CB 28.108 28.108 30.065 -1.957 RESID 144 (R): H 7.968 7.968 7.579 0.389 RESID 145 (D): N 122.553 122.553 119.438 3.115 RESID 145 (D): HA 4.429 4.429 4.453 -0.024 RESID 145 (D): CA 56.578 56.578 56.366 0.212 RESID 145 (D): CB 39.590 39.590 40.727 -1.137 RESID 145 (D): H 8.868 8.868 7.940 0.928 RESID 146 (A): N 120.102 120.102 121.005 -0.903 RESID 146 (A): HA 4.418 4.418 4.122 0.296 RESID 146 (A): CA 52.034 52.034 52.828 -0.794 RESID 146 (A): CB 19.295 19.295 19.451 -0.156 RESID 146 (A): H 7.737 7.737 7.290 0.447 RESID 147 (G): N 105.039 105.039 106.259 -1.220 RESID 147 (G): CA 44.864 44.864 44.979 -0.115 RESID 147 (G): H 7.966 7.966 7.911 0.055 RESID 148 (A): N 124.181 124.181 121.974 2.207 RESID 148 (A): HA 4.689 4.689 5.058 -0.369 RESID 148 (A): CA 51.459 51.459 50.475 0.984 RESID 148 (A): CB 18.479 18.479 22.097 -3.618 RESID 148 (A): H 8.051 8.051 7.338 0.713 RESID 149 (Q): N 122.185 122.185 121.781 0.404 RESID 149 (Q): HA 4.439 4.439 4.436 0.003 RESID 149 (Q): CA 54.955 54.955 54.715 0.240 RESID 149 (Q): CB 29.421 29.421 29.236 0.185 RESID 149 (Q): H 7.953 7.953 8.086 -0.133 RESID 150 (V): N 127.399 127.399 126.703 0.696 RESID 150 (V): HA 4.752 4.752 4.548 0.204 RESID 150 (V): CA 61.439 61.439 61.380 0.059 RESID 150 (V): CB 33.178 33.178 31.983 1.195 RESID 150 (V): H 8.658 8.658 8.424 0.234 RESID 151 (S): N 120.616 120.616 122.376 -1.760 RESID 151 (S): HA 5.179 5.179 4.748 0.431 RESID 151 (S): CA 56.981 56.981 57.174 -0.193 RESID 151 (S): CB 66.538 66.538 66.446 0.092 RESID 151 (S): H 8.737 8.737 8.200 0.537 RESID 152 (I): N 123.180 123.180 122.677 0.503 RESID 152 (I): HA 5.147 5.147 4.465 0.682 RESID 152 (I): CA 56.518 56.518 60.053 -3.535 RESID 152 (I): CB 37.080 37.080 39.271 -2.191 RESID 152 (I): H 8.672 8.672 8.594 0.078 RESID 153 (M): N 123.477 123.477 131.496 -8.019 RESID 153 (M): HA 3.886 3.886 4.647 -0.761 RESID 153 (M): CA 59.053 59.053 56.963 2.090 RESID 153 (M): CB 34.793 34.793 33.499 1.294 RESID 153 (M): H 8.314 8.314 8.254 0.060 RESID 154 (T): N 117.621 117.621 115.560 2.061 RESID 154 (T): HA 4.951 4.951 4.749 0.202 RESID 154 (T): CA 60.436 60.436 59.654 0.782 RESID 154 (T): CB 72.370 72.370 71.472 0.898 RESID 154 (T): H 9.630 9.630 8.128 1.502 RESID 155 (Y): N 121.751 121.751 122.414 -0.663 RESID 155 (Y): HA 4.099 4.099 4.360 -0.261 RESID 155 (Y): CA 64.439 64.439 61.971 2.468 RESID 155 (Y): CB 39.286 39.286 38.035 1.251 RESID 155 (Y): H 9.769 9.769 8.956 0.813 RESID 156 (D): N 115.555 115.555 118.315 -2.760 RESID 156 (D): HA 4.108 4.108 3.854 0.254 RESID 156 (D): CA 58.260 58.260 57.568 0.692 RESID 156 (D): CB 40.618 40.618 39.776 0.842 RESID 156 (D): H 8.230 8.230 8.500 -0.270 RESID 157 (E): N 117.678 117.678 120.146 -2.468 RESID 157 (E): HA 3.870 3.870 4.005 -0.135 RESID 157 (E): CA 60.507 60.507 59.121 1.386 RESID 157 (E): CB 31.048 31.048 29.516 1.532 RESID 157 (E): H 7.470 7.470 7.667 -0.197 RESID 158 (F): N 119.869 119.869 119.519 0.350 RESID 158 (F): HA 3.829 3.829 4.170 -0.341 RESID 158 (F): CA 62.776 62.776 61.579 1.197 RESID 158 (F): CB 39.907 39.907 39.051 0.856 RESID 158 (F): H 8.077 8.077 7.808 0.269 RESID 159 (K): N 118.859 118.859 119.870 -1.011 RESID 159 (K): HA 3.917 3.917 3.939 -0.022 RESID 159 (K): CA 59.231 59.231 59.987 -0.756 RESID 159 (K): CB 31.963 31.963 32.342 -0.379 RESID 159 (K): H 8.273 8.273 7.638 0.635 RESID 160 (H): N 115.889 115.889 119.133 -3.244 RESID 160 (H): HA 4.159 4.159 4.478 -0.319 RESID 160 (H): CA 59.981 59.981 58.878 1.103 RESID 160 (H): CB 27.930 27.930 29.715 -1.785 RESID 160 (H): H 7.695 7.695 7.763 -0.068 RESID 161 (C): N 118.188 118.188 118.566 -0.378 RESID 161 (C): HA 3.789 3.789 3.223 0.566 RESID 161 (C): CA 63.794 63.794 62.747 1.047 RESID 161 (C): CB 27.886 27.886 26.302 1.585 RESID 161 (C): H 7.885 7.885 8.096 -0.211 RESID 162 (W): N 122.741 122.741 122.163 0.578 RESID 162 (W): HA 3.764 3.764 3.372 0.392 RESID 162 (W): CA 59.717 59.717 59.492 0.225 RESID 162 (W): CB 28.593 28.593 29.218 -0.625 RESID 162 (W): H 8.040 8.040 7.844 0.196 RESID 163 (D): N 113.796 113.796 117.713 -3.917 RESID 163 (D): HA 4.126 4.126 3.269 0.857 RESID 163 (D): CA 56.929 56.929 55.185 1.744 RESID 163 (D): CB 40.535 40.535 38.812 1.723 RESID 163 (D): H 8.319 8.319 7.804 0.515 RESID 164 (T): N 112.008 112.008 113.922 -1.914 RESID 164 (T): HA 3.803 3.803 3.972 -0.169 RESID 164 (T): CA 65.164 65.164 64.338 0.826 RESID 164 (T): CB 70.171 70.171 69.225 0.945 RESID 164 (T): H 7.494 7.494 7.645 -0.151 RESID 165 (F): N 115.079 115.079 117.737 -2.658 RESID 165 (F): HA 4.535 4.535 4.525 0.010 RESID 165 (F): CA 57.969 57.969 57.482 0.487 RESID 165 (F): CB 40.368 40.368 40.367 0.001 RESID 165 (F): H 8.235 8.235 7.288 0.947 RESID 166 (V): N 118.432 118.432 119.827 -1.395 RESID 166 (V): HA 4.025 4.025 4.291 -0.266 RESID 166 (V): CA 61.001 61.001 59.861 1.140 RESID 166 (V): CB 31.355 31.355 34.918 -3.563 RESID 166 (V): H 6.838 6.838 6.869 -0.031 RESID 167 (D): N 126.263 126.263 128.018 -1.755 RESID 167 (D): HA 3.848 3.848 4.525 -0.677 RESID 167 (D): CA 51.630 51.630 53.831 -2.201 RESID 167 (D): CB 38.080 38.080 38.728 -0.648 RESID 167 (D): H 8.498 8.498 8.785 -0.287 RESID 168 (H): N 119.890 119.890 117.073 2.817 RESID 168 (H): HA 4.346 4.346 4.262 0.084 RESID 168 (H): CA 56.575 56.575 57.176 -0.601 RESID 168 (H): CB 32.462 32.462 29.812 2.650 RESID 168 (H): H 6.977 6.977 7.962 -0.985 RESID 169 (Q): N 119.254 119.254 114.131 5.123 RESID 169 (Q): HA 3.723 3.723 3.981 -0.258 RESID 169 (Q): CA 56.770 56.770 56.913 -0.143 RESID 169 (Q): CB 26.521 26.521 27.451 -0.930 RESID 169 (Q): H 9.126 9.126 8.778 0.348 RESID 170 (G): N 111.911 111.911 102.458 9.453 RESID 170 (G): CA 44.824 44.824 44.235 0.589 RESID 170 (G): H 11.556 11.556 6.225 5.331 RESID 171 (C): N 123.390 123.390 120.142 3.248 RESID 171 (C): HA 4.716 4.716 4.906 -0.190 RESID 171 (C): CA 57.785 57.785 55.908 1.877 RESID 171 (C): CB 27.904 27.904 28.196 -0.292 RESID 171 (C): H 8.044 8.044 7.205 0.839 RESID 172 (P): HA 4.618 4.618 4.644 -0.026 RESID 172 (P): CA 61.858 61.858 63.326 -1.468 RESID 172 (P): CB 32.529 32.529 32.205 0.324 RESID 173 (F): N 121.101 121.101 118.375 2.726 RESID 173 (F): HA 2.656 2.656 4.489 -1.833 RESID 173 (F): CA 57.541 57.541 55.966 1.575 RESID 173 (F): CB 38.746 38.746 40.324 -1.578 RESID 173 (F): H 8.842 8.842 7.876 0.966 RESID 174 (Q): N 129.493 129.493 124.776 4.717 RESID 174 (Q): HA 4.317 4.317 4.109 0.208 RESID 174 (Q): CA 50.795 50.795 52.529 -1.734 RESID 174 (Q): CB 29.097 29.097 29.059 0.038 RESID 174 (Q): H 7.250 7.250 8.068 -0.818 RESID 175 (P): HA 2.914 2.914 3.774 -0.860 RESID 175 (P): CA 62.423 62.423 62.108 0.316 RESID 176 (W): N 118.133 118.133 121.051 -2.918 RESID 176 (W): HA 4.633 4.633 4.717 -0.084 RESID 176 (W): CA 55.162 55.162 55.012 0.150 RESID 176 (W): CB 28.889 28.889 29.535 -0.646 RESID 176 (W): H 5.591 5.591 7.259 -1.668 RESID 177 (D): N 121.814 121.814 124.971 -3.157 RESID 177 (D): HA 4.397 4.397 4.300 0.097 RESID 177 (D): CA 56.172 56.172 56.064 0.108 RESID 177 (D): CB 40.675 40.675 40.023 0.652 RESID 177 (D): H 8.848 8.848 8.783 0.065 RESID 178 (G): N 111.875 111.875 112.512 -0.637 RESID 178 (G): CA 45.666 45.666 45.050 0.616 RESID 178 (G): H 8.987 8.987 8.039 0.948 RESID 179 (L): N 121.470 121.470 123.643 -2.173 RESID 179 (L): HA 4.488 4.488 4.062 0.426 RESID 179 (L): CA 60.782 60.782 58.796 1.986 RESID 179 (L): CB 42.229 42.229 41.025 1.204 RESID 179 (L): H 7.148 7.148 8.008 -0.860 RESID 180 (D): N 119.476 119.476 118.139 1.337 RESID 180 (D): HA 4.492 4.492 4.233 0.259 RESID 180 (D): CA 57.939 57.939 57.106 0.833 RESID 180 (D): CB 40.713 40.713 39.155 1.558 RESID 180 (D): H 8.874 8.874 8.774 0.100 RESID 181 (E): N 122.379 122.379 121.366 1.013 RESID 181 (E): HA 4.012 4.012 3.961 0.051 RESID 181 (E): CA 59.969 59.969 59.833 0.136 RESID 181 (E): CB 28.926 28.926 29.390 -0.464 RESID 181 (E): H 8.712 8.712 8.037 0.675 RESID 182 (H): N 118.572 118.572 118.242 0.330 RESID 182 (H): HA 4.754 4.754 4.317 0.437 RESID 182 (H): CA 59.029 59.029 59.327 -0.298 RESID 182 (H): CB 28.848 28.848 29.640 -0.792 RESID 182 (H): H 8.854 8.854 8.474 0.380 RESID 183 (S): N 116.329 116.329 115.380 0.949 RESID 183 (S): HA 4.554 4.554 4.105 0.449 RESID 183 (S): CA 63.604 63.604 62.015 1.589 RESID 183 (S): CB 65.216 65.216 62.767 2.449 RESID 183 (S): H 8.665 8.665 8.893 -0.228 RESID 184 (Q): N 122.215 122.215 121.178 1.037 RESID 184 (Q): HA 4.247 4.247 4.069 0.178 RESID 184 (Q): CA 58.960 58.960 58.520 0.440 RESID 184 (Q): CB 28.935 28.935 28.460 0.475 RESID 184 (Q): H 8.714 8.714 7.878 0.836 RESID 185 (A): N 124.432 124.432 121.860 2.572 RESID 185 (A): HA 4.284 4.284 4.124 0.160 RESID 185 (A): CA 55.469 55.469 54.912 0.557 RESID 185 (A): CB 18.374 18.374 18.192 0.182 RESID 185 (A): H 8.258 8.258 7.865 0.393 RESID 186 (L): N 119.941 119.941 118.653 1.288 RESID 186 (L): HA 4.212 4.212 3.899 0.313 RESID 186 (L): CA 58.216 58.216 57.984 0.232 RESID 186 (L): CB 42.764 42.764 41.356 1.408 RESID 186 (L): H 8.953 8.953 8.586 0.367 RESID 187 (S): N 116.987 116.987 114.102 2.885 RESID 187 (S): HA 4.039 4.039 4.200 -0.161 RESID 187 (S): CA 63.302 63.302 61.738 1.564 RESID 187 (S): CB 62.760 62.760 61.960 0.800 RESID 187 (S): H 8.935 8.935 8.479 0.456 RESID 188 (G): N 110.215 110.215 110.863 -0.648 RESID 188 (G): CA 47.154 47.154 46.843 0.311 RESID 188 (G): H 8.228 8.228 7.758 0.470 RESID 189 (R): N 122.994 122.994 122.321 0.673 RESID 189 (R): HA 4.237 4.237 4.027 0.210 RESID 189 (R): CA 59.559 59.559 58.999 0.560 RESID 189 (R): CB 30.395 30.395 30.145 0.250 RESID 189 (R): H 7.838 7.838 7.594 0.244 RESID 190 (L): N 119.765 119.765 120.555 -0.790 RESID 190 (L): HA 4.238 4.238 3.989 0.249 RESID 190 (L): CA 58.219 58.219 58.307 -0.088 RESID 190 (L): CB 41.242 41.242 41.951 -0.709 RESID 190 (L): H 8.791 8.791 7.840 0.951 RESID 191 (R): N 118.427 118.427 117.216 1.211 RESID 191 (R): HA 4.043 4.043 3.962 0.081 RESID 191 (R): CA 59.782 59.782 58.933 0.849 RESID 191 (R): CB 30.191 30.191 29.597 0.594 RESID 191 (R): H 8.305 8.305 8.594 -0.289 RESID 192 (A): N 119.414 119.414 122.417 -3.003 RESID 192 (A): HA 4.217 4.217 4.129 0.088 RESID 192 (A): CA 54.716 54.716 54.760 -0.044 RESID 192 (A): CB 18.165 18.165 18.354 -0.189 RESID 192 (A): H 7.414 7.414 8.012 -0.598 RESID 193 (I): N 118.949 118.949 118.969 -0.020 RESID 193 (I): HA 3.770 3.770 3.814 -0.044 RESID 193 (I): CA 64.838 64.838 64.077 0.761 RESID 193 (I): CB 39.446 39.446 37.973 1.473 RESID 193 (I): H 7.896 7.896 7.633 0.263 RESID 194 (L): N 116.435 116.435 115.435 1.000 RESID 194 (L): HA 4.273 4.273 4.179 0.094 RESID 194 (L): CA 55.713 55.713 55.722 -0.009 RESID 194 (L): CB 40.471 40.471 41.954 -1.483 RESID 194 (L): H 8.296 8.296 7.449 0.847 RESID 195 (Q): N 118.580 118.580 117.908 0.672 RESID 195 (Q): HA 4.335 4.335 4.379 -0.044 RESID 195 (Q): CA 56.417 56.417 55.039 1.378 RESID 195 (Q): CB 28.598 28.598 28.141 0.457 RESID 195 (Q): H 7.921 7.921 7.465 0.456 RESID 196 (N): N 118.941 118.941 121.427 -2.486 RESID 196 (N): HA 4.702 4.702 4.860 -0.158 RESID 196 (N): CA 53.450 53.450 52.741 0.709 RESID 196 (N): CB 38.825 38.825 40.200 -1.375 RESID 196 (N): H 8.078 8.078 8.096 -0.018 RESID 197 (Q): N 120.984 120.984 120.632 0.352 RESID 197 (Q): HA 4.356 4.356 4.344 0.012 RESID 197 (Q): CA 56.166 56.166 56.831 -0.665 RESID 197 (Q): CB 29.496 29.496 28.921 0.575 RESID 197 (Q): H 8.526 8.526 8.489 0.037 RESID 198 (G): N 109.565 109.565 111.093 -1.528 RESID 198 (G): CA 45.384 45.384 44.609 0.775 RESID 198 (G): H 8.467 8.467 8.628 -0.161 N HA C CA CB H RESID 3 (A): 3.744 0.253 ----- -0.289 1.776 -0.071 RESID 4 (S): 1.908 0.404 ----- -2.925 0.560 -0.086 RESID 5 (P): ----- -0.092 ----- 0.913 -0.369 ----- RESID 6 (A): 2.082 -0.203 ----- 0.992 0.672 -0.001 RESID 7 (S): 0.131 0.249 ----- -0.144 0.204 0.311 RESID 8 (G): -2.695 ----- ----- 1.647 ----- 0.071 RESID 9 (P): ----- 0.190 ----- -0.420 0.070 ----- RESID 10 (R): 2.989 0.315 ----- -1.828 1.694 -0.117 RESID 11 (H): ----- 0.185 ----- -0.145 -0.132 ----- RESID 12 (L): -1.794 ----- ----- 0.770 1.149 0.051 RESID 13 (M): 1.494 -0.421 ----- -0.720 0.861 0.518 RESID 14 (D): 0.333 -0.244 ----- -2.610 1.694 -0.194 RESID 15 (P): ----- -0.153 ----- 0.566 -0.215 ----- RESID 16 (H): 0.400 -0.122 ----- 0.140 0.905 1.188 RESID 17 (I): 2.171 -0.232 ----- -1.236 -0.547 -0.503 RESID 18 (F): -0.678 -0.158 ----- 1.022 0.200 -0.352 RESID 19 (T): -0.695 -0.410 ----- 0.353 0.041 0.553 RESID 20 (S): -4.098 -0.156 ----- -0.494 0.664 -0.921 RESID 21 (N): -2.018 0.194 ----- 2.098 3.599 -0.098 RESID 22 (F): 4.204 -0.271 ----- -0.092 -1.609 0.850 RESID 23 (N): -6.365 0.255 ----- 0.204 -2.661 -1.390 RESID 24 (N): -1.940 0.261 ----- -0.659 0.245 -0.667 RESID 25 (G): -6.274 ----- ----- 0.246 ----- -0.004 RESID 26 (I): 2.534 -0.239 ----- 1.631 0.701 -0.625 RESID 27 (G): 5.825 ----- ----- 0.385 ----- -0.046 RESID 28 (R): -2.333 ----- ----- -1.516 ----- -1.433 RESID 29 (H): ----- ----- ----- 3.307 1.212 -0.156 RESID 30 (K): -2.005 0.082 ----- 1.643 1.663 0.874 RESID 31 (T): 2.257 0.486 ----- -1.083 ----- 1.142 RESID 32 (Y): -1.864 0.098 ----- -0.308 2.928 -0.117 RESID 33 (L): 0.445 -0.102 ----- 1.305 1.687 0.937 RESID 34 (C): -0.601 -0.193 ----- 2.048 1.851 0.381 RESID 35 (Y): -0.242 0.683 ----- -0.007 2.132 0.444 RESID 36 (E): -3.998 0.506 ----- 0.263 0.655 0.331 RESID 37 (V): -2.060 0.524 ----- 1.546 0.800 0.063 RESID 38 (E): -0.820 0.188 ----- -0.420 2.011 0.788 RESID 39 (R): -0.733 0.971 ----- -0.786 0.839 0.895 RESID 40 (L): -1.310 0.103 ----- -0.611 -2.478 0.861 RESID 41 (D): 0.395 -0.034 ----- -0.057 -0.502 -0.249 RESID 42 (N): 1.410 0.104 ----- 0.984 -0.725 -0.069 RESID 43 (G): 1.965 ----- ----- 0.051 ----- 0.172 RESID 44 (T): -5.035 0.200 ----- -2.008 1.400 -0.031 RESID 45 (S): -3.393 0.027 ----- 0.389 0.543 -0.098 RESID 46 (V): -1.799 0.027 ----- 0.353 1.273 0.110 RESID 47 (K): -1.962 -0.118 ----- 1.540 -0.440 0.419 RESID 48 (M): -3.987 0.624 ----- -1.209 -1.115 0.138 RESID 49 (D): 1.692 -0.097 ----- 0.355 -0.101 -0.118 RESID 50 (Q): -2.470 ----- ----- ----- ----- 0.672 RESID 51 (H): ----- 0.471 ----- -1.565 ----- -0.035 RESID 52 (R): -2.337 0.576 ----- 0.061 0.777 0.306 RESID 53 (G): 0.944 ----- ----- 1.087 ----- 0.010 RESID 54 (F): -2.751 0.308 ----- -0.307 2.291 0.566 RESID 55 (L): -1.108 0.388 ----- 0.750 0.443 0.882 RESID 56 (H): 0.210 0.393 ----- 0.377 0.699 0.033 RESID 57 (N): -2.767 0.008 ----- -0.640 -0.872 0.788 RESID 58 (Q): 4.167 0.263 ----- -2.329 1.237 0.818 RESID 59 (A): ----- -0.275 ----- 0.039 -0.808 ----- RESID 60 (K): 0.691 -0.760 ----- 0.198 -0.296 -0.068 RESID 61 (N): 0.654 -0.304 ----- 0.278 0.961 0.077 RESID 62 (L): 4.828 -0.409 ----- -0.249 -1.198 0.915 RESID 63 (L): 0.170 0.004 ----- -0.568 -0.247 0.009 RESID 64 (C): -3.325 -0.282 ----- -1.297 1.268 -0.696 RESID 65 (G): -0.246 ----- ----- 1.242 ----- 0.403 RESID 66 (F): 0.636 -0.458 ----- -0.890 -0.030 0.683 RESID 67 (Y): 4.919 -0.418 ----- 2.857 0.249 1.741 RESID 69 (R): -0.020 ----- ----- 2.591 0.068 0.043 RESID 70 (H): 4.338 -0.031 ----- 1.625 1.170 1.224 RESID 71 (A): 1.058 -0.622 ----- 0.761 -0.898 0.066 RESID 72 (E): 1.132 -0.752 ----- 1.470 -0.627 4.069 RESID 73 (L): -4.549 -0.343 ----- -1.955 -2.179 -1.603 RESID 74 (R): -0.827 ----- ----- -0.244 -0.956 0.186 RESID 75 (F): -0.950 -0.547 ----- 1.660 -0.702 0.249 RESID 76 (L): 0.589 0.440 ----- 0.773 -2.450 -0.612 RESID 77 (D): 0.047 -0.217 ----- -0.569 -0.994 0.635 RESID 78 (L): 0.796 -0.030 ----- -1.691 0.719 -0.225 RESID 79 (V): -1.135 -0.269 ----- -0.127 0.155 -0.144 RESID 80 (P): ----- -0.308 ----- 0.818 -0.932 ----- RESID 81 (S): -1.896 0.097 ----- -0.284 0.602 -0.016 RESID 82 (L): 1.346 -0.589 ----- 0.321 -2.670 0.231 RESID 83 (Q): -4.602 -0.185 ----- 0.356 -0.294 -0.434 RESID 84 (L): -3.029 -0.367 ----- -1.128 -2.607 0.518 RESID 85 (D): 1.455 0.010 ----- -0.231 1.935 0.303 RESID 86 (P): ----- -0.740 ----- 0.268 -0.281 ----- RESID 87 (A): -1.120 0.348 ----- -2.082 0.440 0.093 RESID 88 (Q): 5.910 0.034 ----- -0.451 -1.284 0.181 RESID 89 (I): -0.736 0.721 ----- 0.408 1.427 -0.241 RESID 90 (Y): -0.675 0.436 ----- -0.934 -0.620 0.778 RESID 91 (R): 0.014 0.325 ----- -1.666 -0.060 0.714 RESID 92 (V): 2.743 0.173 ----- -1.129 -0.401 0.756 RESID 93 (T): -0.113 0.552 ----- -0.665 0.327 0.527 RESID 94 (W): -2.930 0.635 ----- -2.735 2.852 0.035 RESID 95 (F): -0.641 0.720 ----- -0.510 -0.559 0.405 RESID 96 (I): 3.446 0.668 ----- -1.164 4.479 0.636 RESID 97 (S): 6.550 -1.262 ----- 2.067 -0.153 0.712 RESID 98 (W): -6.146 0.303 ----- -2.805 3.032 -1.261 RESID 99 (S): -1.327 ----- ----- 0.979 -1.226 0.061 RESID 100 (P): ----- ----- ----- -1.921 2.470 ----- RESID 101 (C): 6.120 ----- ----- 1.692 2.967 0.273 RESID 102 (F): -8.823 ----- ----- 1.927 1.651 0.706 RESID 103 (S): -1.293 -0.499 ----- 1.638 -2.628 1.913 RESID 104 (W): -4.189 -0.996 ----- 0.174 -1.729 -0.888 RESID 105 (G): -1.860 ----- ----- -0.896 ----- -1.057 RESID 106 (C): -1.007 -0.628 ----- 3.721 2.314 -1.358 RESID 107 (A): -2.502 -0.192 ----- 1.779 0.451 0.006 RESID 108 (G): -3.770 ----- ----- -0.291 ----- 0.510 RESID 109 (E): 0.709 0.143 ----- -0.080 0.836 0.232 RESID 110 (V): 1.987 -0.050 ----- 1.035 -0.410 0.389 RESID 111 (R): -0.101 0.033 ----- 0.182 -0.789 0.218 RESID 112 (A): 0.084 0.078 ----- 0.520 -0.084 -0.043 RESID 113 (F): -0.104 0.239 ----- -0.479 0.092 0.477 RESID 114 (L): 0.931 -0.210 ----- -0.263 -0.728 0.643 RESID 115 (Q): 0.590 0.095 ----- -0.273 0.123 0.073 RESID 116 (E): -1.146 0.028 ----- 0.298 -0.967 -0.242 RESID 117 (N): 2.713 0.298 ----- -0.367 -0.755 -0.620 RESID 118 (T): -4.477 0.103 ----- 1.876 0.047 0.280 RESID 119 (H): 4.905 -0.332 ----- 1.535 0.961 0.952 RESID 120 (V): 0.373 -0.141 ----- 3.145 -1.838 -0.007 RESID 121 (R): -2.430 0.343 ----- -0.287 0.770 0.470 RESID 122 (L): -1.175 0.212 ----- -0.061 2.519 0.667 RESID 123 (R): 2.405 0.257 ----- -0.267 -1.124 0.937 RESID 124 (I): 0.643 0.211 ----- 0.752 1.346 0.427 RESID 125 (F): -1.069 -0.244 ----- 0.059 -0.059 1.223 RESID 126 (A): -3.406 0.832 ----- -1.833 1.118 0.626 RESID 127 (A): -3.556 0.372 ----- 1.096 -0.141 0.060 RESID 128 (R): -7.864 ----- ----- 0.074 3.210 -0.819 RESID 129 (I): 0.802 0.059 ----- 0.057 -0.419 -0.018 RESID 130 (Y): 3.589 1.063 ----- -0.554 -2.145 0.452 RESID 131 (D): 1.146 -1.169 ----- 1.653 -4.709 0.195 RESID 132 (Y): -3.312 -0.811 ----- 0.179 -0.556 -2.269 RESID 133 (D): -1.966 ----- ----- -1.487 2.698 -1.119 RESID 134 (P): ----- -0.504 ----- -0.338 0.253 ----- RESID 135 (L): 0.428 0.606 ----- -2.600 -1.671 0.451 RESID 136 (Y): -1.180 -0.005 ----- 1.427 0.533 0.298 RESID 137 (K): 3.219 ----- ----- 1.402 -1.157 -0.369 RESID 138 (E): 2.900 ----- ----- 0.791 -1.918 1.056 RESID 139 (A): -3.485 -0.288 ----- 0.024 1.991 0.110 RESID 140 (L): -2.151 ----- ----- 0.408 -0.463 -0.413 RESID 141 (Q): -0.890 -0.410 ----- 0.796 -0.815 0.786 RESID 142 (M): -0.508 0.127 ----- 0.259 1.076 0.013 RESID 143 (L): -1.897 0.339 ----- 0.294 -0.218 -0.583 RESID 144 (R): 1.991 0.549 ----- -0.093 -1.957 0.389 RESID 145 (D): 3.115 -0.024 ----- 0.212 -1.137 0.928 RESID 146 (A): -0.903 0.296 ----- -0.794 -0.156 0.447 RESID 147 (G): -1.220 ----- ----- -0.115 ----- 0.055 RESID 148 (A): 2.207 -0.369 ----- 0.984 -3.618 0.713 RESID 149 (Q): 0.404 0.003 ----- 0.240 0.185 -0.133 RESID 150 (V): 0.696 0.204 ----- 0.059 1.195 0.234 RESID 151 (S): -1.760 0.431 ----- -0.193 0.092 0.537 RESID 152 (I): 0.503 0.682 ----- -3.535 -2.191 0.078 RESID 153 (M): -8.019 -0.761 ----- 2.090 1.294 0.060 RESID 154 (T): 2.061 0.202 ----- 0.782 0.898 1.502 RESID 155 (Y): -0.663 -0.261 ----- 2.468 1.251 0.813 RESID 156 (D): -2.760 0.254 ----- 0.692 0.842 -0.270 RESID 157 (E): -2.468 -0.135 ----- 1.386 1.532 -0.197 RESID 158 (F): 0.350 -0.341 ----- 1.197 0.856 0.269 RESID 159 (K): -1.011 -0.022 ----- -0.756 -0.379 0.635 RESID 160 (H): -3.244 -0.319 ----- 1.103 -1.785 -0.068 RESID 161 (C): -0.378 0.566 ----- 1.047 1.585 -0.211 RESID 162 (W): 0.578 0.392 ----- 0.225 -0.625 0.196 RESID 163 (D): -3.917 0.857 ----- 1.744 1.723 0.515 RESID 164 (T): -1.914 -0.169 ----- 0.826 0.945 -0.151 RESID 165 (F): -2.658 0.010 ----- 0.487 0.001 0.947 RESID 166 (V): -1.395 -0.266 ----- 1.140 -3.563 -0.031 RESID 167 (D): -1.755 -0.677 ----- -2.201 -0.648 -0.287 RESID 168 (H): 2.817 0.084 ----- -0.601 2.650 -0.985 RESID 169 (Q): 5.123 -0.258 ----- -0.143 -0.930 0.348 RESID 170 (G): 9.453 ----- ----- 0.589 ----- 5.331 RESID 171 (C): 3.248 -0.190 ----- 1.877 -0.292 0.839 RESID 172 (P): ----- -0.026 ----- -1.468 0.324 ----- RESID 173 (F): 2.726 -1.833 ----- 1.575 -1.578 0.966 RESID 174 (Q): 4.717 0.208 ----- -1.734 0.038 -0.818 RESID 175 (P): ----- -0.860 ----- 0.316 ----- ----- RESID 176 (W): -2.918 -0.084 ----- 0.150 -0.646 -1.668 RESID 177 (D): -3.157 0.097 ----- 0.108 0.652 0.065 RESID 178 (G): -0.637 ----- ----- 0.616 ----- 0.948 RESID 179 (L): -2.173 0.426 ----- 1.986 1.204 -0.860 RESID 180 (D): 1.337 0.259 ----- 0.833 1.558 0.100 RESID 181 (E): 1.013 0.051 ----- 0.136 -0.464 0.675 RESID 182 (H): 0.330 0.437 ----- -0.298 -0.792 0.380 RESID 183 (S): 0.949 0.449 ----- 1.589 2.449 -0.228 RESID 184 (Q): 1.037 0.178 ----- 0.440 0.475 0.836 RESID 185 (A): 2.572 0.160 ----- 0.557 0.182 0.393 RESID 186 (L): 1.288 0.313 ----- 0.232 1.408 0.367 RESID 187 (S): 2.885 -0.161 ----- 1.564 0.800 0.456 RESID 188 (G): -0.648 ----- ----- 0.311 ----- 0.470 RESID 189 (R): 0.673 0.210 ----- 0.560 0.250 0.244 RESID 190 (L): -0.790 0.249 ----- -0.088 -0.709 0.951 RESID 191 (R): 1.211 0.081 ----- 0.849 0.594 -0.289 RESID 192 (A): -3.003 0.088 ----- -0.044 -0.189 -0.598 RESID 193 (I): -0.020 -0.044 ----- 0.761 1.473 0.263 RESID 194 (L): 1.000 0.094 ----- -0.009 -1.483 0.847 RESID 195 (Q): 0.672 -0.044 ----- 1.378 0.457 0.456 RESID 196 (N): -2.486 -0.158 ----- 0.709 -1.375 -0.018 RESID 197 (Q): 0.352 0.012 ----- -0.665 0.575 0.037 RESID 198 (G): -1.528 ----- ----- 0.775 ----- -0.161 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 182 Average Difference: 0.267 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 193 Average Difference: -0.047 +/- 0.422 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: 1.227 ppm Count: 195 Average Difference: -0.190 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 178 Average Difference: -0.169 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.813 ppm Count: 184 Average Difference: -0.216 +/- 0.786 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.341 0.033 RESID 2 (E): CA 56.348 56.348 56.361 -0.013 RESID 2 (E): CB 30.453 30.453 30.355 0.098 RESID 3 (A): N 125.932 125.932 128.126 -2.194 RESID 3 (A): HA 4.350 4.350 4.430 -0.080 RESID 3 (A): CA 52.407 52.407 52.404 0.003 RESID 3 (A): CB 19.580 19.580 19.387 0.193 RESID 3 (A): H 8.526 8.526 8.591 -0.065 RESID 4 (S): N 116.729 116.729 113.440 3.289 RESID 4 (S): HA 4.766 4.766 4.620 0.146 RESID 4 (S): CA 56.283 56.283 57.568 -1.285 RESID 4 (S): CB 63.278 63.278 62.966 0.312 RESID 4 (S): H 8.397 8.397 8.051 0.346 RESID 5 (P): HA 4.446 4.446 4.437 0.009 RESID 5 (P): CA 63.306 63.306 63.174 0.132 RESID 5 (P): CB 32.097 32.097 32.301 -0.204 RESID 6 (A): N 124.236 124.236 124.804 -0.568 RESID 6 (A): HA 4.333 4.333 4.454 -0.121 RESID 6 (A): CA 52.563 52.563 51.346 1.217 RESID 6 (A): CB 19.334 19.334 20.947 -1.613 RESID 6 (A): H 8.411 8.411 8.134 0.277 RESID 7 (S): N 114.497 114.497 117.406 -2.909 RESID 7 (S): HA 4.475 4.475 4.617 -0.142 RESID 7 (S): CA 58.258 58.258 57.918 0.340 RESID 7 (S): CB 64.174 64.174 63.809 0.365 RESID 7 (S): H 8.195 8.195 8.413 -0.218 RESID 8 (G): N 110.497 110.497 112.017 -1.520 RESID 8 (G): CA 44.846 44.846 44.614 0.232 RESID 8 (G): H 8.226 8.226 8.608 -0.382 RESID 9 (P): HA 4.449 4.449 4.457 -0.008 RESID 9 (P): CA 63.434 63.434 63.287 0.147 RESID 9 (P): CB 32.193 32.193 31.878 0.316 RESID 10 (R): N 120.534 120.534 121.390 -0.856 RESID 10 (R): HA 4.341 4.341 4.428 -0.087 RESID 10 (R): CA 56.016 56.016 54.857 1.159 RESID 10 (R): CB 30.809 30.809 34.064 -3.255 RESID 10 (R): H 8.469 8.469 8.250 0.219 RESID 11 (H): HA 4.825 4.825 4.612 0.213 RESID 11 (H): CA 55.461 55.461 55.929 -0.468 RESID 11 (H): CB 30.191 30.191 28.667 1.524 RESID 12 (L): N 122.284 122.284 123.945 -1.661 RESID 12 (L): CA 53.609 53.609 53.575 0.035 RESID 12 (L): CB 45.030 45.030 44.441 0.589 RESID 12 (L): H 8.250 8.250 7.893 0.357 RESID 13 (M): N 121.493 121.493 118.574 2.919 RESID 13 (M): HA 4.038 4.038 4.273 -0.235 RESID 13 (M): CA 54.449 54.449 55.840 -1.391 RESID 13 (M): CB 35.015 35.015 33.234 1.781 RESID 13 (M): H 8.955 8.955 7.836 1.119 RESID 14 (D): N 127.113 127.113 121.167 5.946 RESID 14 (D): HA 4.100 4.100 5.437 -1.337 RESID 14 (D): CA 52.456 52.456 52.716 -0.260 RESID 14 (D): CB 42.510 42.510 41.384 1.126 RESID 14 (D): H 8.514 8.514 8.455 0.059 RESID 15 (P): HA 3.853 3.853 4.116 -0.263 RESID 15 (P): CA 66.654 66.654 66.647 0.007 RESID 15 (P): CB 31.651 31.651 32.047 -0.396 RESID 16 (H): N 115.776 115.776 116.917 -1.141 RESID 16 (H): HA 4.278 4.278 4.335 -0.057 RESID 16 (H): CA 58.918 58.918 59.746 -0.828 RESID 16 (H): CB 29.208 29.208 29.277 -0.069 RESID 16 (H): H 8.591 8.591 8.635 -0.044 RESID 17 (I): N 122.675 122.675 117.929 4.746 RESID 17 (I): HA 3.484 3.484 3.297 0.187 RESID 17 (I): CA 63.226 63.226 64.832 -1.606 RESID 17 (I): CB 36.097 36.097 36.753 -0.656 RESID 17 (I): H 7.558 7.558 7.531 0.027 RESID 18 (F): N 120.513 120.513 120.830 -0.317 RESID 18 (F): HA 4.003 4.003 4.319 -0.316 RESID 18 (F): CA 62.804 62.804 61.959 0.845 RESID 18 (F): CB 39.640 39.640 39.742 -0.103 RESID 18 (F): H 7.831 7.831 7.714 0.117 RESID 19 (T): N 114.555 114.555 115.466 -0.911 RESID 19 (T): HA 3.657 3.657 4.091 -0.434 RESID 19 (T): CA 66.485 66.485 66.322 0.163 RESID 19 (T): CB 68.345 68.345 68.767 -0.422 RESID 19 (T): H 9.036 9.036 9.027 0.009 RESID 20 (S): N 113.030 113.030 117.187 -4.157 RESID 20 (S): HA 4.062 4.062 4.246 -0.184 RESID 20 (S): CA 60.610 60.610 60.844 -0.234 RESID 20 (S): CB 63.843 63.843 63.316 0.527 RESID 20 (S): H 7.809 7.809 8.338 -0.529 RESID 21 (N): N 115.629 115.629 122.048 -6.419 RESID 21 (N): HA 4.411 4.411 4.224 0.187 RESID 21 (N): CA 56.989 56.989 55.337 1.652 RESID 21 (N): CB 41.580 41.580 37.970 3.610 RESID 21 (N): H 7.362 7.362 7.652 -0.290 RESID 22 (F): N 117.773 117.773 116.721 1.052 RESID 22 (F): HA 4.273 4.273 4.484 -0.211 RESID 22 (F): CA 56.460 56.460 57.331 -0.871 RESID 22 (F): CB 37.830 37.830 38.069 -0.239 RESID 22 (F): H 8.296 8.296 8.424 -0.128 RESID 23 (N): N 115.026 115.026 121.839 -6.813 RESID 23 (N): HA 4.529 4.529 4.354 0.175 RESID 23 (N): CA 53.642 53.642 53.461 0.181 RESID 23 (N): CB 36.623 36.623 36.630 -0.007 RESID 23 (N): H 6.097 6.097 7.910 -1.813 RESID 24 (N): N 122.900 122.900 118.439 4.461 RESID 24 (N): HA 4.433 4.433 3.818 0.615 RESID 24 (N): CA 53.273 53.273 54.060 -0.788 RESID 24 (N): CB 37.892 37.892 37.307 0.585 RESID 24 (N): H 7.083 7.083 7.859 -0.776 RESID 25 (G): N 105.587 105.587 107.660 -2.073 RESID 25 (G): CA 44.865 44.865 44.867 -0.002 RESID 25 (G): H 8.520 8.520 8.242 0.278 RESID 26 (I): N 120.182 120.182 119.954 0.228 RESID 26 (I): HA 4.174 4.174 4.261 -0.087 RESID 26 (I): CA 60.443 60.443 59.482 0.961 RESID 26 (I): CB 40.515 40.515 40.788 -0.273 RESID 26 (I): H 6.944 6.944 8.042 -1.098 RESID 27 (G): N 111.665 111.665 107.642 4.023 RESID 27 (G): CA 45.319 45.319 44.813 0.506 RESID 27 (G): H 8.457 8.457 8.236 0.221 RESID 28 (R): N 117.565 117.565 119.347 -1.782 RESID 28 (R): CA 53.565 53.565 54.093 -0.528 RESID 28 (R): H 6.741 6.741 8.113 -1.372 RESID 29 (H): CA 58.003 58.003 56.729 1.274 RESID 29 (H): CB 29.044 29.044 27.814 1.230 RESID 29 (H): H 8.636 8.636 9.163 -0.527 RESID 30 (K): N 119.344 119.344 119.183 0.161 RESID 30 (K): HA 4.421 4.421 4.378 0.043 RESID 30 (K): CA 56.864 56.864 55.493 1.371 RESID 30 (K): CB 35.191 35.191 33.236 1.955 RESID 30 (K): H 7.870 7.870 7.805 0.065 RESID 31 (T): N 118.233 118.233 112.778 5.455 RESID 31 (T): HA 4.125 4.125 3.700 0.425 RESID 31 (T): CA 63.175 63.175 63.230 -0.055 RESID 31 (T): H 8.436 8.436 7.171 1.265 RESID 32 (Y): N 124.026 124.026 121.413 2.613 RESID 32 (Y): HA 4.936 4.936 4.886 0.050 RESID 32 (Y): CA 57.501 57.501 57.562 -0.061 RESID 32 (Y): CB 44.404 44.404 42.816 1.587 RESID 32 (Y): H 8.244 8.244 8.770 -0.526 RESID 33 (L): N 125.428 125.428 124.574 0.854 RESID 33 (L): HA 5.079 5.079 5.279 -0.200 RESID 33 (L): CA 54.838 54.838 53.474 1.364 RESID 33 (L): CB 46.984 46.984 45.397 1.587 RESID 33 (L): H 9.232 9.232 8.773 0.459 RESID 34 (C): N 125.975 125.975 126.351 -0.376 RESID 34 (C): HA 5.006 5.006 5.058 -0.052 RESID 34 (C): CA 57.145 57.145 55.074 2.071 RESID 34 (C): CB 28.302 28.302 27.305 0.997 RESID 34 (C): H 9.640 9.640 9.096 0.544 RESID 35 (Y): N 121.183 121.183 120.179 1.004 RESID 35 (Y): HA 6.488 6.488 5.809 0.679 RESID 35 (Y): CA 54.782 54.782 55.141 -0.359 RESID 35 (Y): CB 43.090 43.090 41.099 1.991 RESID 35 (Y): H 9.094 9.094 8.844 0.250 RESID 36 (E): N 115.538 115.538 122.723 -7.185 RESID 36 (E): HA 5.435 5.435 4.858 0.577 RESID 36 (E): CA 55.391 55.391 54.788 0.603 RESID 36 (E): CB 34.544 34.544 33.916 0.628 RESID 36 (E): H 8.977 8.977 8.739 0.238 RESID 37 (V): N 121.600 121.600 122.464 -0.864 RESID 37 (V): HA 5.159 5.159 4.412 0.747 RESID 37 (V): CA 62.048 62.048 60.883 1.165 RESID 37 (V): CB 35.070 35.070 34.542 0.528 RESID 37 (V): H 9.271 9.271 8.393 0.878 RESID 38 (E): N 125.227 125.227 127.677 -2.450 RESID 38 (E): HA 5.218 5.218 4.856 0.362 RESID 38 (E): CA 54.252 54.252 54.843 -0.591 RESID 38 (E): CB 34.927 34.927 32.800 2.127 RESID 38 (E): H 9.114 9.114 8.387 0.727 RESID 39 (R): N 124.872 124.872 125.079 -0.207 RESID 39 (R): HA 5.365 5.365 4.480 0.885 RESID 39 (R): CA 55.247 55.247 54.670 0.577 RESID 39 (R): CB 32.565 32.565 31.802 0.763 RESID 39 (R): H 9.215 9.215 8.244 0.971 RESID 40 (L): N 126.510 126.510 123.813 2.697 RESID 40 (L): HA 4.753 4.753 4.685 0.068 RESID 40 (L): CA 54.323 54.323 53.951 0.372 RESID 40 (L): CB 40.843 40.843 42.040 -1.197 RESID 40 (L): H 8.659 8.659 7.929 0.730 RESID 41 (D): N 124.410 124.410 124.731 -0.321 RESID 41 (D): HA 4.793 4.793 4.629 0.164 RESID 41 (D): CA 53.218 53.218 52.598 0.620 RESID 41 (D): CB 41.733 41.733 41.137 0.596 RESID 41 (D): H 8.575 8.575 8.925 -0.350 RESID 42 (N): N 123.319 123.319 124.393 -1.074 RESID 42 (N): HA 4.420 4.420 4.314 0.106 RESID 42 (N): CA 54.173 54.173 53.773 0.400 RESID 42 (N): CB 37.847 37.847 37.642 0.205 RESID 42 (N): H 9.048 9.048 8.740 0.308 RESID 43 (G): N 106.044 106.044 102.920 3.124 RESID 43 (G): CA 45.394 45.394 45.859 -0.465 RESID 43 (G): H 8.548 8.548 8.800 -0.252 RESID 44 (T): N 115.893 115.893 118.643 -2.750 RESID 44 (T): HA 4.524 4.524 4.370 0.154 RESID 44 (T): CA 61.285 61.285 61.931 -0.646 RESID 44 (T): CB 70.572 70.572 68.733 1.839 RESID 44 (T): H 7.833 7.833 7.688 0.145 RESID 45 (S): N 119.589 119.589 123.370 -3.781 RESID 45 (S): HA 4.804 4.804 4.643 0.161 RESID 45 (S): CA 58.080 58.080 58.288 -0.208 RESID 45 (S): CB 64.265 64.265 63.080 1.185 RESID 45 (S): H 8.590 8.590 8.732 -0.142 RESID 46 (V): N 125.827 125.827 128.656 -2.829 RESID 46 (V): HA 4.293 4.293 4.166 0.127 RESID 46 (V): CA 61.843 61.843 61.417 0.426 RESID 46 (V): CB 33.517 33.517 32.817 0.700 RESID 46 (V): H 9.034 9.034 9.042 -0.008 RESID 47 (K): N 126.528 126.528 126.735 -0.207 RESID 47 (K): HA 4.285 4.285 4.405 -0.120 RESID 47 (K): CA 57.665 57.665 55.619 2.046 RESID 47 (K): CB 32.792 32.792 33.316 -0.524 RESID 47 (K): H 8.738 8.738 8.232 0.506 RESID 48 (M): N 122.645 122.645 124.204 -1.559 RESID 48 (M): HA 5.195 5.195 4.641 0.554 RESID 48 (M): CA 54.747 54.747 55.665 -0.918 RESID 48 (M): CB 32.379 32.379 34.151 -1.772 RESID 48 (M): H 8.334 8.334 8.059 0.275 RESID 49 (D): N 123.713 123.713 121.574 2.139 RESID 49 (D): HA 4.424 4.424 4.601 -0.177 RESID 49 (D): CA 56.610 56.610 56.244 0.366 RESID 49 (D): CB 41.034 41.034 41.084 -0.050 RESID 49 (D): H 8.575 8.575 8.731 -0.156 RESID 50 (Q): N 117.540 117.540 119.160 -1.620 RESID 50 (Q): H 9.110 9.110 8.584 0.526 RESID 51 (H): HA 5.151 5.151 4.794 0.357 RESID 51 (H): CA 54.834 54.834 56.733 -1.899 RESID 51 (H): H 8.031 8.031 8.544 -0.513 RESID 52 (R): N 117.888 117.888 119.266 -1.378 RESID 52 (R): HA 5.237 5.237 4.607 0.630 RESID 52 (R): CA 55.055 55.055 54.786 0.269 RESID 52 (R): CB 33.054 33.054 33.052 0.002 RESID 52 (R): H 7.685 7.685 7.875 -0.190 RESID 53 (G): N 108.573 108.573 105.540 3.033 RESID 53 (G): CA 45.708 45.708 45.377 0.331 RESID 53 (G): H 7.529 7.529 7.306 0.223 RESID 54 (F): N 113.146 113.146 115.586 -2.440 RESID 54 (F): HA 5.995 5.995 5.703 0.292 RESID 54 (F): CA 55.856 55.856 55.840 0.016 RESID 54 (F): CB 44.363 44.363 41.461 2.902 RESID 54 (F): H 8.287 8.287 7.924 0.363 RESID 55 (L): N 119.389 119.389 121.881 -2.492 RESID 55 (L): HA 4.695 4.695 4.763 -0.068 RESID 55 (L): CA 53.712 53.712 53.269 0.443 RESID 55 (L): CB 46.628 46.628 46.417 0.211 RESID 55 (L): H 9.452 9.452 8.718 0.734 RESID 56 (H): N 114.176 114.176 115.416 -1.240 RESID 56 (H): HA 5.439 5.439 4.938 0.501 RESID 56 (H): CA 53.465 53.465 52.831 0.633 RESID 56 (H): CB 31.467 31.467 31.370 0.097 RESID 56 (H): H 7.709 7.709 7.695 0.014 RESID 57 (N): N 116.522 116.522 119.870 -3.348 RESID 57 (N): HA 4.415 4.415 4.314 0.101 RESID 57 (N): CA 54.184 54.184 53.876 0.308 RESID 57 (N): CB 38.662 38.662 39.733 -1.071 RESID 57 (N): H 8.684 8.684 8.123 0.561 RESID 58 (Q): N 122.850 122.850 120.716 2.134 RESID 58 (Q): HA 4.389 4.389 4.468 -0.079 RESID 58 (Q): CA 54.853 54.853 54.601 0.252 RESID 58 (Q): CB 30.382 30.382 29.390 0.992 RESID 58 (Q): H 9.099 9.099 8.095 1.004 RESID 59 (A): HA 4.300 4.300 4.064 0.235 RESID 59 (A): CA 52.504 52.504 52.415 0.089 RESID 59 (A): CB 19.421 19.421 18.002 1.419 RESID 60 (K): N 119.998 119.998 123.117 -3.119 RESID 60 (K): HA 3.776 3.776 4.224 -0.448 RESID 60 (K): CA 56.301 56.301 56.399 -0.098 RESID 60 (K): CB 32.816 32.816 35.041 -2.225 RESID 60 (K): H 8.344 8.344 7.659 0.685 RESID 61 (N): N 119.688 119.688 123.592 -3.904 RESID 61 (N): HA 4.455 4.455 4.779 -0.324 RESID 61 (N): CA 52.904 52.904 52.179 0.724 RESID 61 (N): CB 38.537 38.537 38.562 -0.025 RESID 61 (N): H 8.643 8.643 8.735 -0.092 RESID 62 (L): N 124.761 124.761 127.338 -2.577 RESID 62 (L): HA 3.934 3.934 4.028 -0.094 RESID 62 (L): CA 57.245 57.245 57.660 -0.415 RESID 62 (L): CB 40.943 40.943 41.460 -0.517 RESID 62 (L): H 8.873 8.873 8.766 0.107 RESID 63 (L): N 120.312 120.312 119.552 0.760 RESID 63 (L): HA 4.199 4.199 4.273 -0.074 RESID 63 (L): CA 57.077 57.077 57.420 -0.343 RESID 63 (L): CB 41.257 41.257 42.226 -0.969 RESID 63 (L): H 8.145 8.145 7.780 0.365 RESID 64 (C): N 113.898 113.898 114.116 -0.218 RESID 64 (C): HA 4.171 4.171 4.756 -0.585 RESID 64 (C): CA 57.784 57.784 58.879 -1.095 RESID 64 (C): CB 28.718 28.718 31.581 -2.862 RESID 64 (C): H 7.376 7.376 7.754 -0.378 RESID 65 (G): N 108.894 108.894 111.042 -2.148 RESID 65 (G): CA 45.983 45.983 45.728 0.255 RESID 65 (G): H 7.789 7.789 8.601 -0.812 RESID 66 (F): N 118.711 118.711 118.342 0.369 RESID 66 (F): HA 3.917 3.917 4.529 -0.612 RESID 66 (F): CA 55.940 55.940 58.434 -2.494 RESID 66 (F): CB 40.268 40.268 40.410 -0.142 RESID 66 (F): H 7.699 7.699 7.910 -0.211 RESID 67 (Y): N 124.623 124.623 121.166 3.457 RESID 67 (Y): HA 4.300 4.300 4.347 -0.047 RESID 67 (Y): CA 58.764 58.764 59.559 -0.795 RESID 67 (Y): CB 38.153 38.153 39.583 -1.430 RESID 67 (Y): H 8.568 8.568 8.142 0.426 RESID 69 (R): N 121.427 121.427 120.688 0.739 RESID 69 (R): CA 57.057 57.057 54.634 2.423 RESID 69 (R): CB 32.296 32.296 32.983 -0.687 RESID 69 (R): H 8.313 8.313 8.276 0.037 RESID 70 (H): N 128.351 128.351 120.671 7.680 RESID 70 (H): HA 4.782 4.782 4.743 0.039 RESID 70 (H): CA 56.716 56.716 55.062 1.654 RESID 70 (H): CB 31.776 31.776 30.090 1.686 RESID 70 (H): H 9.182 9.182 7.942 1.240 RESID 71 (A): N 125.649 125.649 124.476 1.173 RESID 71 (A): HA 3.357 3.357 3.843 -0.486 RESID 71 (A): CA 55.782 55.782 55.267 0.515 RESID 71 (A): CB 18.010 18.010 18.571 -0.561 RESID 71 (A): H 8.968 8.968 9.058 -0.090 RESID 72 (E): N 119.941 119.941 118.288 1.653 RESID 72 (E): HA 2.977 2.977 3.786 -0.809 RESID 72 (E): CA 60.956 60.956 59.571 1.385 RESID 72 (E): CB 28.006 28.006 29.024 -1.018 RESID 72 (E): H 12.692 12.692 8.581 4.111 RESID 73 (L): N 114.882 114.882 119.477 -4.595 RESID 73 (L): HA 3.585 3.585 3.917 -0.332 RESID 73 (L): CA 56.661 56.661 57.856 -1.195 RESID 73 (L): CB 39.245 39.245 41.493 -2.248 RESID 73 (L): H 6.637 6.637 7.587 -0.950 RESID 74 (R): N 117.799 117.799 118.673 -0.874 RESID 74 (R): CA 59.042 59.042 59.310 -0.268 RESID 74 (R): CB 29.175 29.175 29.960 -0.785 RESID 74 (R): H 7.556 7.556 7.389 0.167 RESID 75 (F): N 119.783 119.783 119.953 -0.170 RESID 75 (F): HA 3.561 3.561 4.031 -0.470 RESID 75 (F): CA 61.674 61.674 60.304 1.370 RESID 75 (F): CB 38.038 38.038 38.801 -0.763 RESID 75 (F): H 8.233 8.233 8.312 -0.079 RESID 76 (L): N 119.526 119.526 119.209 0.317 RESID 76 (L): HA 3.558 3.558 3.420 0.138 RESID 76 (L): CA 58.039 58.039 57.166 0.873 RESID 76 (L): CB 39.016 39.016 41.833 -2.817 RESID 76 (L): H 7.629 7.629 7.562 0.067 RESID 77 (D): N 118.215 118.215 118.939 -0.724 RESID 77 (D): HA 4.158 4.158 4.408 -0.250 RESID 77 (D): CA 56.400 56.400 56.887 -0.487 RESID 77 (D): CB 40.368 40.368 41.233 -0.865 RESID 77 (D): H 8.190 8.190 7.675 0.515 RESID 78 (L): N 117.496 117.496 114.860 2.636 RESID 78 (L): HA 4.290 4.290 4.538 -0.248 RESID 78 (L): CA 54.985 54.985 55.656 -0.671 RESID 78 (L): CB 42.401 42.401 41.789 0.612 RESID 78 (L): H 7.252 7.252 7.375 -0.123 RESID 79 (V): N 120.915 120.915 122.608 -1.693 RESID 79 (V): HA 3.223 3.223 3.443 -0.220 RESID 79 (V): CA 68.528 68.528 67.676 0.852 RESID 79 (V): CB 29.120 29.120 29.195 -0.075 RESID 79 (V): H 7.179 7.179 7.279 -0.100 RESID 80 (P): HA 3.975 3.975 4.449 -0.474 RESID 80 (P): CA 66.787 66.787 65.368 1.419 RESID 80 (P): CB 29.808 29.808 30.763 -0.955 RESID 81 (S): N 112.727 112.727 115.081 -2.354 RESID 81 (S): HA 4.314 4.314 4.230 0.084 RESID 81 (S): CA 60.618 60.618 60.934 -0.316 RESID 81 (S): CB 63.450 63.450 62.722 0.728 RESID 81 (S): H 7.828 7.828 7.565 0.263 RESID 82 (L): N 120.918 120.918 121.400 -0.482 RESID 82 (L): HA 3.874 3.874 4.352 -0.478 RESID 82 (L): CA 55.492 55.492 55.765 -0.273 RESID 82 (L): CB 40.211 40.211 41.973 -1.762 RESID 82 (L): H 7.912 7.912 7.544 0.368 RESID 83 (Q): N 111.397 111.397 115.572 -4.175 RESID 83 (Q): HA 3.808 3.808 3.964 -0.156 RESID 83 (Q): CA 56.166 56.166 56.039 0.127 RESID 83 (Q): CB 26.668 26.668 26.724 -0.056 RESID 83 (Q): H 7.458 7.458 7.680 -0.222 RESID 84 (L): N 118.520 118.520 119.977 -1.457 RESID 84 (L): HA 3.719 3.719 4.241 -0.522 RESID 84 (L): CA 54.742 54.742 55.940 -1.198 RESID 84 (L): CB 39.245 39.245 42.485 -3.240 RESID 84 (L): H 8.736 8.736 8.088 0.648 RESID 85 (D): N 126.187 126.187 121.059 5.128 RESID 85 (D): HA 4.883 4.883 4.884 -0.001 RESID 85 (D): CA 51.346 51.346 51.184 0.162 RESID 85 (D): CB 42.948 42.948 41.469 1.479 RESID 85 (D): H 8.415 8.415 8.161 0.254 RESID 86 (P): HA 3.928 3.928 3.836 0.092 RESID 86 (P): CA 63.638 63.638 63.282 0.356 RESID 86 (P): CB 31.286 31.286 31.833 -0.547 RESID 87 (A): N 121.030 121.030 122.458 -1.428 RESID 87 (A): HA 4.418 4.418 4.100 0.318 RESID 87 (A): CA 52.172 52.172 54.120 -1.948 RESID 87 (A): CB 19.348 19.348 18.742 0.606 RESID 87 (A): H 8.504 8.504 7.889 0.615 RESID 88 (Q): N 119.601 119.601 115.431 4.170 RESID 88 (Q): HA 4.522 4.522 4.541 -0.019 RESID 88 (Q): CA 53.434 53.434 54.521 -1.087 RESID 88 (Q): CB 30.049 30.049 31.326 -1.277 RESID 88 (Q): H 8.125 8.125 8.198 -0.073 RESID 89 (I): N 118.195 118.195 118.483 -0.288 RESID 89 (I): HA 4.969 4.969 4.374 0.595 RESID 89 (I): CA 59.541 59.541 59.517 0.024 RESID 89 (I): CB 39.252 39.252 38.067 1.185 RESID 89 (I): H 8.099 8.099 8.597 -0.498 RESID 90 (Y): N 122.421 122.421 123.885 -1.464 RESID 90 (Y): HA 5.361 5.361 4.897 0.464 RESID 90 (Y): CA 56.040 56.040 57.172 -1.132 RESID 90 (Y): CB 42.826 42.826 42.711 0.115 RESID 90 (Y): H 8.892 8.892 8.314 0.578 RESID 91 (R): N 121.043 121.043 123.095 -2.052 RESID 91 (R): HA 5.243 5.243 5.235 0.008 RESID 91 (R): CA 54.535 54.535 54.728 -0.193 RESID 91 (R): CB 33.132 33.132 32.986 0.146 RESID 91 (R): H 9.327 9.327 8.982 0.345 RESID 92 (V): N 132.287 132.287 128.169 4.118 RESID 92 (V): HA 4.924 4.924 4.977 -0.053 RESID 92 (V): CA 60.905 60.905 61.540 -0.635 RESID 92 (V): CB 32.853 32.853 34.111 -1.258 RESID 92 (V): H 9.668 9.668 8.557 1.111 RESID 93 (T): N 124.468 124.468 124.953 -0.485 RESID 93 (T): HA 5.264 5.264 4.767 0.497 RESID 93 (T): CA 61.616 61.616 61.984 -0.368 RESID 93 (T): CB 70.082 70.082 69.549 0.533 RESID 93 (T): H 9.381 9.381 9.129 0.252 RESID 94 (W): N 124.491 124.491 127.819 -3.328 RESID 94 (W): HA 5.666 5.666 5.232 0.434 RESID 94 (W): CA 52.205 52.205 54.804 -2.599 RESID 94 (W): CB 33.668 33.668 30.920 2.748 RESID 94 (W): H 9.071 9.071 9.286 -0.215 RESID 95 (F): N 122.179 122.179 122.766 -0.587 RESID 95 (F): HA 5.670 5.670 5.011 0.659 RESID 95 (F): CA 56.774 56.774 57.398 -0.624 RESID 95 (F): CB 39.449 39.449 40.685 -1.236 RESID 95 (F): H 9.578 9.578 9.212 0.366 RESID 96 (I): N 125.072 125.072 121.641 3.431 RESID 96 (I): HA 5.973 5.973 5.236 0.737 RESID 96 (I): CA 58.427 58.427 59.709 -1.282 RESID 96 (I): CB 45.073 45.073 40.709 4.364 RESID 96 (I): H 9.816 9.816 8.595 1.221 RESID 97 (S): N 124.020 124.020 117.980 6.040 RESID 97 (S): HA 3.623 3.623 4.880 -1.257 RESID 97 (S): CA 61.750 61.750 59.704 2.046 RESID 97 (S): CB 63.711 63.711 64.222 -0.511 RESID 97 (S): H 9.156 9.156 8.485 0.671 RESID 98 (W): N 114.829 114.829 121.715 -6.886 RESID 98 (W): HA 5.339 5.339 5.163 0.176 RESID 98 (W): CA 54.671 54.671 57.125 -2.454 RESID 98 (W): CB 34.751 34.751 31.354 3.397 RESID 98 (W): H 6.619 6.619 7.948 -1.329 RESID 99 (S): N 115.444 115.444 119.233 -3.789 RESID 99 (S): CA 58.045 58.045 57.780 0.265 RESID 99 (S): CB 61.927 61.927 63.893 -1.966 RESID 99 (S): H 8.590 8.590 8.328 0.262 RESID 100 (P): CA 61.925 61.925 63.799 -1.874 RESID 100 (P): CB 34.796 34.796 32.170 2.626 RESID 101 (C): N 121.768 121.768 115.845 5.923 RESID 101 (C): CA 58.659 58.659 58.876 -0.216 RESID 101 (C): CB 30.189 30.189 29.801 0.388 RESID 101 (C): H 8.686 8.686 8.190 0.496 RESID 102 (F): N 115.031 115.031 122.964 -7.933 RESID 102 (F): CA 58.960 58.960 57.075 1.885 RESID 102 (F): CB 40.157 40.157 42.783 -2.626 RESID 102 (F): H 9.318 9.318 8.014 1.304 RESID 103 (S): N 119.552 119.552 123.956 -4.404 RESID 103 (S): HA 3.713 3.713 4.129 -0.416 RESID 103 (S): CA 63.368 63.368 62.189 1.179 RESID 103 (S): CB 60.539 60.539 63.027 -2.488 RESID 103 (S): H 10.858 10.858 8.664 2.194 RESID 104 (W): N 117.909 117.909 122.422 -4.513 RESID 104 (W): HA 3.776 3.776 4.892 -1.116 RESID 104 (W): CA 59.214 59.214 58.185 1.029 RESID 104 (W): CB 27.886 27.886 29.812 -1.926 RESID 104 (W): H 7.880 7.880 8.302 -0.422 RESID 105 (G): N 106.359 106.359 108.302 -1.943 RESID 105 (G): CA 46.081 46.081 47.171 -1.090 RESID 105 (G): H 7.468 7.468 9.008 -1.540 RESID 106 (C): N 120.359 120.359 121.625 -1.266 RESID 106 (C): HA 3.859 3.859 4.511 -0.652 RESID 106 (C): CA 67.102 67.102 61.840 5.262 RESID 106 (C): CB 28.718 28.718 26.040 2.678 RESID 106 (C): H 7.366 7.366 8.471 -1.105 RESID 107 (A): N 119.725 119.725 123.516 -3.791 RESID 107 (A): HA 3.865 3.865 4.044 -0.179 RESID 107 (A): CA 56.934 56.934 55.093 1.841 RESID 107 (A): CB 18.443 18.443 18.061 0.382 RESID 107 (A): H 8.719 8.719 8.403 0.316 RESID 108 (G): N 103.829 103.829 107.489 -3.660 RESID 108 (G): CA 46.894 46.894 47.370 -0.475 RESID 108 (G): H 8.555 8.555 8.085 0.470 RESID 109 (E): N 123.162 123.162 122.216 0.946 RESID 109 (E): HA 4.266 4.266 4.138 0.128 RESID 109 (E): CA 59.292 59.292 59.270 0.022 RESID 109 (E): CB 30.382 30.382 29.619 0.763 RESID 109 (E): H 8.023 8.023 7.817 0.206 RESID 110 (V): N 121.866 121.866 119.037 2.829 RESID 110 (V): HA 3.699 3.699 3.673 0.026 RESID 110 (V): CA 67.043 67.043 67.201 -0.158 RESID 110 (V): CB 31.006 31.006 31.681 -0.675 RESID 110 (V): H 8.942 8.942 7.971 0.971 RESID 111 (R): N 120.587 120.587 120.851 -0.264 RESID 111 (R): HA 3.786 3.786 3.889 -0.103 RESID 111 (R): CA 60.081 60.081 59.907 0.174 RESID 111 (R): CB 29.175 29.175 30.097 -0.922 RESID 111 (R): H 8.653 8.653 8.446 0.207 RESID 112 (A): N 120.687 120.687 121.732 -1.045 RESID 112 (A): HA 4.134 4.134 4.023 0.111 RESID 112 (A): CA 55.418 55.418 55.115 0.303 RESID 112 (A): CB 17.991 17.991 18.059 -0.068 RESID 112 (A): H 7.875 7.875 7.975 -0.100 RESID 113 (F): N 118.950 118.950 119.570 -0.620 RESID 113 (F): HA 4.337 4.337 4.136 0.201 RESID 113 (F): CA 61.376 61.376 61.967 -0.591 RESID 113 (F): CB 39.387 39.387 39.257 0.130 RESID 113 (F): H 8.139 8.139 7.767 0.372 RESID 114 (L): N 120.595 120.595 120.770 -0.175 RESID 114 (L): HA 3.800 3.800 3.800 -0.000 RESID 114 (L): CA 57.133 57.133 57.949 -0.816 RESID 114 (L): CB 40.909 40.909 42.199 -1.290 RESID 114 (L): H 8.639 8.639 8.211 0.428 RESID 115 (Q): N 117.666 117.666 114.939 2.727 RESID 115 (Q): HA 4.023 4.023 3.918 0.105 RESID 115 (Q): CA 58.386 58.386 58.568 -0.182 RESID 115 (Q): CB 28.538 28.538 28.575 -0.037 RESID 115 (Q): H 8.167 8.167 8.503 -0.336 RESID 116 (E): N 115.380 115.380 117.441 -2.061 RESID 116 (E): HA 4.322 4.322 4.355 -0.033 RESID 116 (E): CA 57.062 57.062 56.672 0.390 RESID 116 (E): CB 30.715 30.715 30.768 -0.053 RESID 116 (E): H 7.448 7.448 7.545 -0.097 RESID 117 (N): N 119.831 119.831 117.531 2.300 RESID 117 (N): HA 5.065 5.065 4.956 0.109 RESID 117 (N): CA 52.185 52.185 52.413 -0.228 RESID 117 (N): CB 38.246 38.246 38.539 -0.293 RESID 117 (N): H 7.632 7.632 8.302 -0.670 RESID 118 (T): N 111.041 111.041 114.779 -3.738 RESID 118 (T): HA 4.317 4.317 3.937 0.380 RESID 118 (T): CA 64.081 64.081 66.366 -2.285 RESID 118 (T): CB 68.767 68.767 68.397 0.370 RESID 118 (T): H 8.054 8.054 7.897 0.157 RESID 119 (H): N 120.403 120.403 118.185 2.218 RESID 119 (H): HA 4.289 4.289 4.779 -0.490 RESID 119 (H): CA 56.601 56.601 56.284 0.317 RESID 119 (H): CB 30.320 30.320 29.033 1.287 RESID 119 (H): H 9.248 9.248 8.341 0.907 RESID 120 (V): N 120.001 120.001 120.244 -0.243 RESID 120 (V): HA 4.526 4.526 4.447 0.079 RESID 120 (V): CA 61.890 61.890 61.115 0.774 RESID 120 (V): CB 32.995 32.995 32.529 0.466 RESID 120 (V): H 7.379 7.379 7.893 -0.514 RESID 121 (R): N 125.312 125.312 126.701 -1.389 RESID 121 (R): HA 4.810 4.810 4.507 0.303 RESID 121 (R): CA 53.067 53.067 54.586 -1.519 RESID 121 (R): CB 30.580 30.580 31.537 -0.957 RESID 121 (R): H 8.775 8.775 8.166 0.609 RESID 122 (L): N 125.483 125.483 116.556 8.927 RESID 122 (L): HA 5.160 5.160 5.314 -0.154 RESID 122 (L): CA 53.301 53.301 53.087 0.214 RESID 122 (L): CB 46.672 46.672 44.984 1.688 RESID 122 (L): H 9.345 9.345 8.249 1.096 RESID 123 (R): N 127.748 127.748 119.959 7.789 RESID 123 (R): HA 4.736 4.736 4.746 -0.010 RESID 123 (R): CA 54.167 54.167 54.588 -0.421 RESID 123 (R): CB 32.812 32.812 33.705 -0.893 RESID 123 (R): H 9.053 9.053 7.978 1.075 RESID 124 (I): N 123.665 123.665 122.565 1.100 RESID 124 (I): HA 4.442 4.442 4.491 -0.049 RESID 124 (I): CA 60.759 60.759 59.637 1.122 RESID 124 (I): CB 41.893 41.893 41.189 0.704 RESID 124 (I): H 9.019 9.019 8.263 0.756 RESID 125 (F): N 126.320 126.320 125.722 0.598 RESID 125 (F): HA 5.165 5.165 5.308 -0.143 RESID 125 (F): CA 55.914 55.914 55.941 -0.026 RESID 125 (F): CB 40.819 40.819 40.668 0.151 RESID 125 (F): H 9.359 9.359 8.119 1.240 RESID 126 (A): N 124.526 124.526 127.563 -3.037 RESID 126 (A): HA 5.816 5.816 4.915 0.901 RESID 126 (A): CA 48.870 48.870 51.141 -2.271 RESID 126 (A): CB 20.334 20.334 19.334 1.000 RESID 126 (A): H 9.091 9.091 8.372 0.719 RESID 127 (A): N 126.272 126.272 128.595 -2.323 RESID 127 (A): HA 4.751 4.751 4.609 0.142 RESID 127 (A): CA 55.468 55.468 53.546 1.922 RESID 127 (A): CB 19.605 19.605 19.960 -0.355 RESID 127 (A): H 9.049 9.049 9.173 -0.124 RESID 128 (R): N 108.570 108.570 117.895 -9.325 RESID 128 (R): CA 54.414 54.414 54.874 -0.460 RESID 128 (R): CB 37.206 37.206 33.455 3.751 RESID 128 (R): H 6.741 6.741 7.855 -1.114 RESID 129 (I): N 121.285 121.285 122.351 -1.066 RESID 129 (I): HA 4.291 4.291 4.191 0.100 RESID 129 (I): CA 60.867 60.867 60.722 0.145 RESID 129 (I): CB 38.829 38.829 39.006 -0.177 RESID 129 (I): H 8.340 8.340 8.215 0.125 RESID 130 (Y): N 130.143 130.143 125.191 4.952 RESID 130 (Y): HA 5.335 5.335 4.362 0.973 RESID 130 (Y): CA 56.926 56.926 58.001 -1.075 RESID 130 (Y): CB 38.163 38.163 41.350 -3.187 RESID 130 (Y): H 8.870 8.870 8.222 0.648 RESID 131 (D): N 123.662 123.662 122.963 0.699 RESID 131 (D): HA 3.667 3.667 4.860 -1.193 RESID 131 (D): CA 54.713 54.713 53.693 1.020 RESID 131 (D): CB 38.901 38.901 41.561 -2.660 RESID 131 (D): H 8.123 8.123 8.335 -0.212 RESID 132 (Y): N 116.852 116.852 119.489 -2.637 RESID 132 (Y): HA 3.915 3.915 4.520 -0.605 RESID 132 (Y): CA 59.468 59.468 59.678 -0.210 RESID 132 (Y): CB 39.037 39.037 38.902 0.135 RESID 132 (Y): H 6.448 6.448 8.759 -2.311 RESID 133 (D): N 116.930 116.930 119.618 -2.688 RESID 133 (D): CA 50.165 50.165 51.266 -1.101 RESID 133 (D): CB 42.782 42.782 40.691 2.091 RESID 133 (D): H 7.005 7.005 7.780 -0.775 RESID 134 (P): HA 4.103 4.103 4.366 -0.263 RESID 134 (P): CA 63.701 63.701 63.908 -0.207 RESID 134 (P): CB 32.090 32.090 32.031 0.059 RESID 135 (L): N 120.252 120.252 117.802 2.450 RESID 135 (L): HA 4.698 4.698 3.895 0.803 RESID 135 (L): CA 54.381 54.381 56.108 -1.728 RESID 135 (L): CB 39.744 39.744 41.167 -1.423 RESID 135 (L): H 8.456 8.456 7.956 0.500 RESID 136 (Y): N 117.432 117.432 119.567 -2.135 RESID 136 (Y): HA 4.061 4.061 3.933 0.128 RESID 136 (Y): CA 61.058 61.058 60.681 0.377 RESID 136 (Y): CB 37.580 37.580 37.203 0.377 RESID 136 (Y): H 8.028 8.028 7.660 0.368 RESID 137 (K): N 122.000 122.000 117.728 4.272 RESID 137 (K): CA 60.299 60.299 58.882 1.417 RESID 137 (K): CB 30.798 30.798 30.961 -0.163 RESID 137 (K): H 7.503 7.503 7.013 0.490 RESID 138 (E): N 121.833 121.833 120.202 1.631 RESID 138 (E): CA 59.841 59.841 58.753 1.088 RESID 138 (E): CB 27.469 27.469 29.373 -1.904 RESID 138 (E): H 8.752 8.752 7.676 1.076 RESID 139 (A): N 119.592 119.592 122.291 -2.699 RESID 139 (A): HA 3.846 3.846 4.094 -0.248 RESID 139 (A): CA 55.140 55.140 55.020 0.120 RESID 139 (A): CB 20.255 20.255 18.216 2.039 RESID 139 (A): H 7.682 7.682 7.642 0.040 RESID 140 (L): N 116.268 116.268 119.830 -3.562 RESID 140 (L): CA 58.193 58.193 57.854 0.339 RESID 140 (L): CB 41.095 41.095 40.914 0.181 RESID 140 (L): H 7.175 7.175 8.067 -0.892 RESID 141 (Q): N 117.550 117.550 118.485 -0.935 RESID 141 (Q): HA 3.719 3.719 4.006 -0.287 RESID 141 (Q): CA 59.051 59.051 58.457 0.594 RESID 141 (Q): CB 27.594 27.594 28.499 -0.905 RESID 141 (Q): H 8.322 8.322 7.671 0.651 RESID 142 (M): N 118.520 118.520 119.597 -1.077 RESID 142 (M): HA 4.135 4.135 3.975 0.160 RESID 142 (M): CA 59.051 59.051 58.971 0.080 RESID 142 (M): CB 33.170 33.170 32.394 0.776 RESID 142 (M): H 8.241 8.241 8.266 -0.025 RESID 143 (L): N 118.659 118.659 119.633 -0.974 RESID 143 (L): HA 4.292 4.292 4.013 0.279 RESID 143 (L): CA 58.115 58.115 58.090 0.025 RESID 143 (L): CB 41.377 41.377 41.627 -0.250 RESID 143 (L): H 7.932 7.932 7.780 0.152 RESID 144 (R): N 121.294 121.294 118.784 2.510 RESID 144 (R): HA 4.426 4.426 4.018 0.408 RESID 144 (R): CA 58.989 58.989 58.652 0.337 RESID 144 (R): CB 28.108 28.108 29.771 -1.663 RESID 144 (R): H 7.968 7.968 7.736 0.232 RESID 145 (D): N 122.553 122.553 118.011 4.542 RESID 145 (D): HA 4.429 4.429 4.562 -0.133 RESID 145 (D): CA 56.578 56.578 54.861 1.716 RESID 145 (D): CB 39.590 39.590 40.978 -1.388 RESID 145 (D): H 8.868 8.868 7.856 1.012 RESID 146 (A): N 120.102 120.102 120.060 0.042 RESID 146 (A): HA 4.418 4.418 4.580 -0.162 RESID 146 (A): CA 52.034 52.034 52.047 -0.013 RESID 146 (A): CB 19.295 19.295 19.926 -0.631 RESID 146 (A): H 7.737 7.737 7.855 -0.118 RESID 147 (G): N 105.039 105.039 106.184 -1.145 RESID 147 (G): CA 44.864 44.864 44.625 0.239 RESID 147 (G): H 7.966 7.966 7.599 0.367 RESID 148 (A): N 124.181 124.181 124.462 -0.281 RESID 148 (A): HA 4.689 4.689 4.230 0.459 RESID 148 (A): CA 51.459 51.459 52.516 -1.057 RESID 148 (A): CB 18.479 18.479 19.838 -1.359 RESID 148 (A): H 8.051 8.051 7.967 0.084 RESID 149 (Q): N 122.185 122.185 118.682 3.503 RESID 149 (Q): HA 4.439 4.439 4.687 -0.248 RESID 149 (Q): CA 54.955 54.955 54.763 0.192 RESID 149 (Q): CB 29.421 29.421 31.067 -1.646 RESID 149 (Q): H 7.953 7.953 7.953 -0.000 RESID 150 (V): N 127.399 127.399 122.302 5.097 RESID 150 (V): HA 4.752 4.752 4.251 0.501 RESID 150 (V): CA 61.439 61.439 61.534 -0.095 RESID 150 (V): CB 33.178 33.178 33.158 0.020 RESID 150 (V): H 8.658 8.658 8.404 0.254 RESID 151 (S): N 120.616 120.616 121.862 -1.246 RESID 151 (S): HA 5.179 5.179 4.759 0.420 RESID 151 (S): CA 56.981 56.981 57.395 -0.414 RESID 151 (S): CB 66.538 66.538 65.888 0.650 RESID 151 (S): H 8.737 8.737 8.308 0.429 RESID 152 (I): N 123.180 123.180 121.461 1.719 RESID 152 (I): HA 5.147 5.147 4.248 0.899 RESID 152 (I): CA 56.518 56.518 59.842 -3.324 RESID 152 (I): CB 37.080 37.080 39.477 -2.397 RESID 152 (I): H 8.672 8.672 8.522 0.150 RESID 153 (M): N 123.477 123.477 128.058 -4.581 RESID 153 (M): HA 3.886 3.886 4.847 -0.961 RESID 153 (M): CA 59.053 59.053 56.042 3.011 RESID 153 (M): CB 34.793 34.793 32.714 2.079 RESID 153 (M): H 8.314 8.314 8.287 0.027 RESID 154 (T): N 117.621 117.621 111.534 6.087 RESID 154 (T): HA 4.951 4.951 4.801 0.150 RESID 154 (T): CA 60.436 60.436 59.838 0.598 RESID 154 (T): CB 72.370 72.370 72.267 0.103 RESID 154 (T): H 9.630 9.630 8.166 1.464 RESID 155 (Y): N 121.751 121.751 127.426 -5.675 RESID 155 (Y): HA 4.099 4.099 4.029 0.070 RESID 155 (Y): CA 64.439 64.439 62.219 2.220 RESID 155 (Y): CB 39.286 39.286 37.853 1.433 RESID 155 (Y): H 9.769 9.769 9.168 0.601 RESID 156 (D): N 115.555 115.555 117.406 -1.851 RESID 156 (D): HA 4.108 4.108 3.761 0.347 RESID 156 (D): CA 58.260 58.260 57.556 0.704 RESID 156 (D): CB 40.618 40.618 39.816 0.802 RESID 156 (D): H 8.230 8.230 8.443 -0.213 RESID 157 (E): N 117.678 117.678 120.897 -3.219 RESID 157 (E): HA 3.870 3.870 4.009 -0.139 RESID 157 (E): CA 60.507 60.507 59.224 1.284 RESID 157 (E): CB 31.048 31.048 29.473 1.575 RESID 157 (E): H 7.470 7.470 7.786 -0.316 RESID 158 (F): N 119.869 119.869 118.527 1.342 RESID 158 (F): HA 3.829 3.829 4.097 -0.268 RESID 158 (F): CA 62.776 62.776 61.990 0.786 RESID 158 (F): CB 39.907 39.907 39.055 0.852 RESID 158 (F): H 8.077 8.077 8.661 -0.584 RESID 159 (K): N 118.859 118.859 119.642 -0.783 RESID 159 (K): HA 3.917 3.917 3.943 -0.026 RESID 159 (K): CA 59.231 59.231 59.784 -0.553 RESID 159 (K): CB 31.963 31.963 32.118 -0.155 RESID 159 (K): H 8.273 8.273 7.822 0.451 RESID 160 (H): N 115.889 115.889 119.112 -3.223 RESID 160 (H): HA 4.159 4.159 4.282 -0.123 RESID 160 (H): CA 59.981 59.981 58.771 1.210 RESID 160 (H): CB 27.930 27.930 29.390 -1.460 RESID 160 (H): H 7.695 7.695 7.716 -0.021 RESID 161 (C): N 118.188 118.188 117.808 0.380 RESID 161 (C): HA 3.789 3.789 3.101 0.688 RESID 161 (C): CA 63.794 63.794 63.255 0.539 RESID 161 (C): CB 27.886 27.886 26.464 1.422 RESID 161 (C): H 7.885 7.885 7.701 0.184 RESID 162 (W): N 122.741 122.741 121.710 1.031 RESID 162 (W): HA 3.764 3.764 3.468 0.296 RESID 162 (W): CA 59.717 59.717 59.401 0.316 RESID 162 (W): CB 28.593 28.593 28.856 -0.263 RESID 162 (W): H 8.040 8.040 7.770 0.270 RESID 163 (D): N 113.796 113.796 118.739 -4.943 RESID 163 (D): HA 4.126 4.126 3.475 0.651 RESID 163 (D): CA 56.929 56.929 55.763 1.166 RESID 163 (D): CB 40.535 40.535 40.156 0.379 RESID 163 (D): H 8.319 8.319 7.732 0.587 RESID 164 (T): N 112.008 112.008 113.301 -1.293 RESID 164 (T): HA 3.803 3.803 3.936 -0.133 RESID 164 (T): CA 65.164 65.164 64.457 0.707 RESID 164 (T): CB 70.171 70.171 69.396 0.775 RESID 164 (T): H 7.494 7.494 7.612 -0.118 RESID 165 (F): N 115.079 115.079 118.431 -3.352 RESID 165 (F): HA 4.535 4.535 4.453 0.082 RESID 165 (F): CA 57.969 57.969 57.664 0.305 RESID 165 (F): CB 40.368 40.368 40.360 0.008 RESID 165 (F): H 8.235 8.235 7.111 1.124 RESID 166 (V): N 118.432 118.432 118.850 -0.418 RESID 166 (V): HA 4.025 4.025 4.329 -0.304 RESID 166 (V): CA 61.001 61.001 60.369 0.632 RESID 166 (V): CB 31.355 31.355 35.203 -3.848 RESID 166 (V): H 6.838 6.838 6.892 -0.054 RESID 167 (D): N 126.263 126.263 128.480 -2.217 RESID 167 (D): HA 3.848 3.848 4.553 -0.705 RESID 167 (D): CA 51.630 51.630 54.364 -2.733 RESID 167 (D): CB 38.080 38.080 39.351 -1.271 RESID 167 (D): H 8.498 8.498 8.644 -0.146 RESID 168 (H): N 119.890 119.890 117.244 2.646 RESID 168 (H): HA 4.346 4.346 4.323 0.023 RESID 168 (H): CA 56.575 56.575 57.432 -0.857 RESID 168 (H): CB 32.462 32.462 29.877 2.585 RESID 168 (H): H 6.977 6.977 7.890 -0.913 RESID 169 (Q): N 119.254 119.254 114.465 4.789 RESID 169 (Q): HA 3.723 3.723 3.966 -0.243 RESID 169 (Q): CA 56.770 56.770 56.471 0.299 RESID 169 (Q): CB 26.521 26.521 27.157 -0.636 RESID 169 (Q): H 9.126 9.126 8.904 0.222 RESID 170 (G): N 111.911 111.911 102.374 9.537 RESID 170 (G): CA 44.824 44.824 44.227 0.597 RESID 170 (G): H 11.556 11.556 6.134 5.422 RESID 171 (C): N 123.390 123.390 120.669 2.721 RESID 171 (C): HA 4.716 4.716 4.927 -0.211 RESID 171 (C): CA 57.785 57.785 55.760 2.025 RESID 171 (C): CB 27.904 27.904 29.037 -1.133 RESID 171 (C): H 8.044 8.044 7.405 0.639 RESID 172 (P): HA 4.618 4.618 4.748 -0.130 RESID 172 (P): CA 61.858 61.858 62.627 -0.768 RESID 172 (P): CB 32.529 32.529 32.008 0.521 RESID 173 (F): N 121.101 121.101 122.656 -1.555 RESID 173 (F): HA 2.656 2.656 4.242 -1.586 RESID 173 (F): CA 57.541 57.541 56.098 1.443 RESID 173 (F): CB 38.746 38.746 38.966 -0.220 RESID 173 (F): H 8.842 8.842 6.994 1.848 RESID 174 (Q): N 129.493 129.493 122.331 7.162 RESID 174 (Q): HA 4.317 4.317 4.020 0.297 RESID 174 (Q): CA 50.795 50.795 51.587 -0.792 RESID 174 (Q): CB 29.097 29.097 28.218 0.879 RESID 174 (Q): H 7.250 7.250 7.833 -0.583 RESID 175 (P): HA 2.914 2.914 3.643 -0.729 RESID 175 (P): CA 62.423 62.423 62.330 0.093 RESID 176 (W): N 118.133 118.133 122.889 -4.756 RESID 176 (W): HA 4.633 4.633 4.615 0.018 RESID 176 (W): CA 55.162 55.162 54.112 1.050 RESID 176 (W): CB 28.889 28.889 29.451 -0.562 RESID 176 (W): H 5.591 5.591 6.975 -1.384 RESID 177 (D): N 121.814 121.814 119.869 1.945 RESID 177 (D): HA 4.397 4.397 4.348 0.049 RESID 177 (D): CA 56.172 56.172 54.889 1.282 RESID 177 (D): CB 40.675 40.675 38.847 1.828 RESID 177 (D): H 8.848 8.848 8.582 0.266 RESID 178 (G): N 111.875 111.875 110.066 1.809 RESID 178 (G): CA 45.666 45.666 45.312 0.354 RESID 178 (G): H 8.987 8.987 8.468 0.519 RESID 179 (L): N 121.470 121.470 123.409 -1.939 RESID 179 (L): HA 4.488 4.488 4.172 0.316 RESID 179 (L): CA 60.782 60.782 58.742 2.040 RESID 179 (L): CB 42.229 42.229 41.765 0.464 RESID 179 (L): H 7.148 7.148 8.231 -1.083 RESID 180 (D): N 119.476 119.476 119.114 0.362 RESID 180 (D): HA 4.492 4.492 4.289 0.203 RESID 180 (D): CA 57.939 57.939 58.623 -0.684 RESID 180 (D): CB 40.713 40.713 40.548 0.165 RESID 180 (D): H 8.874 8.874 8.734 0.140 RESID 181 (E): N 122.379 122.379 118.874 3.505 RESID 181 (E): HA 4.012 4.012 3.922 0.090 RESID 181 (E): CA 59.969 59.969 59.799 0.170 RESID 181 (E): CB 28.926 28.926 29.511 -0.585 RESID 181 (E): H 8.712 8.712 8.535 0.177 RESID 182 (H): N 118.572 118.572 118.834 -0.262 RESID 182 (H): HA 4.754 4.754 4.229 0.525 RESID 182 (H): CA 59.029 59.029 59.856 -0.827 RESID 182 (H): CB 28.848 28.848 29.907 -1.060 RESID 182 (H): H 8.854 8.854 8.745 0.109 RESID 183 (S): N 116.329 116.329 115.076 1.253 RESID 183 (S): HA 4.554 4.554 4.179 0.375 RESID 183 (S): CA 63.604 63.604 62.327 1.277 RESID 183 (S): CB 65.216 65.216 62.882 2.334 RESID 183 (S): H 8.665 8.665 8.745 -0.080 RESID 184 (Q): N 122.215 122.215 121.097 1.118 RESID 184 (Q): HA 4.247 4.247 4.100 0.147 RESID 184 (Q): CA 58.960 58.960 58.596 0.364 RESID 184 (Q): CB 28.935 28.935 28.509 0.426 RESID 184 (Q): H 8.714 8.714 7.782 0.932 RESID 185 (A): N 124.432 124.432 123.285 1.147 RESID 185 (A): HA 4.284 4.284 4.080 0.204 RESID 185 (A): CA 55.469 55.469 55.052 0.417 RESID 185 (A): CB 18.374 18.374 18.188 0.186 RESID 185 (A): H 8.258 8.258 8.217 0.041 RESID 186 (L): N 119.941 119.941 118.817 1.124 RESID 186 (L): HA 4.212 4.212 3.822 0.390 RESID 186 (L): CA 58.216 58.216 58.378 -0.162 RESID 186 (L): CB 42.764 42.764 41.633 1.131 RESID 186 (L): H 8.953 8.953 8.798 0.155 RESID 187 (S): N 116.987 116.987 114.216 2.771 RESID 187 (S): HA 4.039 4.039 4.220 -0.181 RESID 187 (S): CA 63.302 63.302 62.149 1.153 RESID 187 (S): CB 62.760 62.760 62.224 0.536 RESID 187 (S): H 8.935 8.935 8.579 0.356 RESID 188 (G): N 110.215 110.215 110.345 -0.130 RESID 188 (G): CA 47.154 47.154 46.999 0.155 RESID 188 (G): H 8.228 8.228 7.917 0.311 RESID 189 (R): N 122.994 122.994 121.873 1.121 RESID 189 (R): HA 4.237 4.237 3.991 0.246 RESID 189 (R): CA 59.559 59.559 59.312 0.246 RESID 189 (R): CB 30.395 30.395 29.793 0.602 RESID 189 (R): H 7.838 7.838 7.769 0.069 RESID 190 (L): N 119.765 119.765 119.151 0.614 RESID 190 (L): HA 4.238 4.238 4.216 0.022 RESID 190 (L): CA 58.219 58.219 57.542 0.677 RESID 190 (L): CB 41.242 41.242 41.077 0.165 RESID 190 (L): H 8.791 8.791 7.858 0.933 RESID 191 (R): N 118.427 118.427 118.007 0.420 RESID 191 (R): HA 4.043 4.043 4.061 -0.018 RESID 191 (R): CA 59.782 59.782 58.646 1.136 RESID 191 (R): CB 30.191 30.191 30.303 -0.112 RESID 191 (R): H 8.305 8.305 8.431 -0.126 RESID 192 (A): N 119.414 119.414 122.768 -3.354 RESID 192 (A): HA 4.217 4.217 4.159 0.058 RESID 192 (A): CA 54.716 54.716 54.649 0.067 RESID 192 (A): CB 18.165 18.165 19.026 -0.861 RESID 192 (A): H 7.414 7.414 7.577 -0.163 RESID 193 (I): N 118.949 118.949 119.062 -0.113 RESID 193 (I): HA 3.770 3.770 3.773 -0.003 RESID 193 (I): CA 64.838 64.838 64.283 0.555 RESID 193 (I): CB 39.446 39.446 38.159 1.287 RESID 193 (I): H 7.896 7.896 7.742 0.154 RESID 194 (L): N 116.435 116.435 117.788 -1.353 RESID 194 (L): HA 4.273 4.273 3.933 0.340 RESID 194 (L): CA 55.713 55.713 57.209 -1.496 RESID 194 (L): CB 40.471 40.471 42.228 -1.757 RESID 194 (L): H 8.296 8.296 7.892 0.404 RESID 195 (Q): N 118.580 118.580 114.636 3.944 RESID 195 (Q): HA 4.335 4.335 3.881 0.454 RESID 195 (Q): CA 56.417 56.417 58.499 -2.082 RESID 195 (Q): CB 28.598 28.598 26.704 1.894 RESID 195 (Q): H 7.921 7.921 7.942 -0.021 RESID 196 (N): N 118.941 118.941 118.491 0.450 RESID 196 (N): HA 4.702 4.702 4.696 0.006 RESID 196 (N): CA 53.450 53.450 53.060 0.390 RESID 196 (N): CB 38.825 38.825 38.627 0.198 RESID 196 (N): H 8.078 8.078 8.516 -0.438 RESID 197 (Q): N 120.984 120.984 117.410 3.574 RESID 197 (Q): HA 4.356 4.356 4.109 0.247 RESID 197 (Q): CA 56.166 56.166 56.590 -0.424 RESID 197 (Q): CB 29.496 29.496 27.689 1.807 RESID 197 (Q): H 8.526 8.526 8.499 0.027 RESID 198 (G): N 109.565 109.565 105.945 3.620 RESID 198 (G): CA 45.384 45.384 44.771 0.613 RESID 198 (G): H 8.467 8.467 7.892 0.575 N HA C CA CB H RESID 3 (A): -2.194 -0.080 ----- 0.003 0.193 -0.065 RESID 4 (S): 3.289 0.146 ----- -1.285 0.312 0.346 RESID 5 (P): ----- 0.009 ----- 0.132 -0.204 ----- RESID 6 (A): -0.568 -0.121 ----- 1.217 -1.613 0.277 RESID 7 (S): -2.909 -0.142 ----- 0.340 0.365 -0.218 RESID 8 (G): -1.520 ----- ----- 0.232 ----- -0.382 RESID 9 (P): ----- -0.008 ----- 0.147 0.316 ----- RESID 10 (R): -0.856 -0.087 ----- 1.159 -3.255 0.219 RESID 11 (H): ----- 0.213 ----- -0.468 1.524 ----- RESID 12 (L): -1.661 ----- ----- 0.035 0.589 0.357 RESID 13 (M): 2.919 -0.235 ----- -1.391 1.781 1.119 RESID 14 (D): 5.946 -1.337 ----- -0.260 1.126 0.059 RESID 15 (P): ----- -0.263 ----- 0.007 -0.396 ----- RESID 16 (H): -1.141 -0.057 ----- -0.828 -0.069 -0.044 RESID 17 (I): 4.746 0.187 ----- -1.606 -0.656 0.027 RESID 18 (F): -0.317 -0.316 ----- 0.845 -0.103 0.117 RESID 19 (T): -0.911 -0.434 ----- 0.163 -0.422 0.009 RESID 20 (S): -4.157 -0.184 ----- -0.234 0.527 -0.529 RESID 21 (N): -6.419 0.187 ----- 1.652 3.610 -0.290 RESID 22 (F): 1.052 -0.211 ----- -0.871 -0.239 -0.128 RESID 23 (N): -6.813 0.175 ----- 0.181 -0.007 -1.813 RESID 24 (N): 4.461 0.615 ----- -0.788 0.585 -0.776 RESID 25 (G): -2.073 ----- ----- -0.002 ----- 0.278 RESID 26 (I): 0.228 -0.087 ----- 0.961 -0.273 -1.098 RESID 27 (G): 4.023 ----- ----- 0.506 ----- 0.221 RESID 28 (R): -1.782 ----- ----- -0.528 ----- -1.372 RESID 29 (H): ----- ----- ----- 1.274 1.230 -0.527 RESID 30 (K): 0.161 0.043 ----- 1.371 1.955 0.065 RESID 31 (T): 5.455 0.425 ----- -0.055 ----- 1.265 RESID 32 (Y): 2.613 0.050 ----- -0.061 1.587 -0.526 RESID 33 (L): 0.854 -0.200 ----- 1.364 1.587 0.459 RESID 34 (C): -0.376 -0.052 ----- 2.071 0.997 0.544 RESID 35 (Y): 1.004 0.679 ----- -0.359 1.991 0.250 RESID 36 (E): -7.185 0.577 ----- 0.603 0.628 0.238 RESID 37 (V): -0.864 0.747 ----- 1.165 0.528 0.878 RESID 38 (E): -2.450 0.362 ----- -0.591 2.127 0.727 RESID 39 (R): -0.207 0.885 ----- 0.577 0.763 0.971 RESID 40 (L): 2.697 0.068 ----- 0.372 -1.197 0.730 RESID 41 (D): -0.321 0.164 ----- 0.620 0.596 -0.350 RESID 42 (N): -1.074 0.106 ----- 0.400 0.205 0.308 RESID 43 (G): 3.124 ----- ----- -0.465 ----- -0.252 RESID 44 (T): -2.750 0.154 ----- -0.646 1.839 0.145 RESID 45 (S): -3.781 0.161 ----- -0.208 1.185 -0.142 RESID 46 (V): -2.829 0.127 ----- 0.426 0.700 -0.008 RESID 47 (K): -0.207 -0.120 ----- 2.046 -0.524 0.506 RESID 48 (M): -1.559 0.554 ----- -0.918 -1.772 0.275 RESID 49 (D): 2.139 -0.177 ----- 0.366 -0.050 -0.156 RESID 50 (Q): -1.620 ----- ----- ----- ----- 0.526 RESID 51 (H): ----- 0.357 ----- -1.899 ----- -0.513 RESID 52 (R): -1.378 0.630 ----- 0.269 0.002 -0.190 RESID 53 (G): 3.033 ----- ----- 0.331 ----- 0.223 RESID 54 (F): -2.440 0.292 ----- 0.016 2.902 0.363 RESID 55 (L): -2.492 -0.068 ----- 0.443 0.211 0.734 RESID 56 (H): -1.240 0.501 ----- 0.633 0.097 0.014 RESID 57 (N): -3.348 0.101 ----- 0.308 -1.071 0.561 RESID 58 (Q): 2.134 -0.079 ----- 0.252 0.992 1.004 RESID 59 (A): ----- 0.235 ----- 0.089 1.419 ----- RESID 60 (K): -3.119 -0.448 ----- -0.098 -2.225 0.685 RESID 61 (N): -3.904 -0.324 ----- 0.724 -0.025 -0.092 RESID 62 (L): -2.577 -0.094 ----- -0.415 -0.517 0.107 RESID 63 (L): 0.760 -0.074 ----- -0.343 -0.969 0.365 RESID 64 (C): -0.218 -0.585 ----- -1.095 -2.862 -0.378 RESID 65 (G): -2.148 ----- ----- 0.255 ----- -0.812 RESID 66 (F): 0.369 -0.612 ----- -2.494 -0.142 -0.211 RESID 67 (Y): 3.457 -0.047 ----- -0.795 -1.430 0.426 RESID 69 (R): 0.739 ----- ----- 2.423 -0.687 0.037 RESID 70 (H): 7.680 0.039 ----- 1.654 1.686 1.240 RESID 71 (A): 1.173 -0.486 ----- 0.515 -0.561 -0.090 RESID 72 (E): 1.653 -0.809 ----- 1.385 -1.018 4.111 RESID 73 (L): -4.595 -0.332 ----- -1.195 -2.248 -0.950 RESID 74 (R): -0.874 ----- ----- -0.268 -0.785 0.167 RESID 75 (F): -0.170 -0.470 ----- 1.370 -0.763 -0.079 RESID 76 (L): 0.317 0.138 ----- 0.873 -2.817 0.067 RESID 77 (D): -0.724 -0.250 ----- -0.487 -0.865 0.515 RESID 78 (L): 2.636 -0.248 ----- -0.671 0.612 -0.123 RESID 79 (V): -1.693 -0.220 ----- 0.852 -0.075 -0.100 RESID 80 (P): ----- -0.474 ----- 1.419 -0.955 ----- RESID 81 (S): -2.354 0.084 ----- -0.316 0.728 0.263 RESID 82 (L): -0.482 -0.478 ----- -0.273 -1.762 0.368 RESID 83 (Q): -4.175 -0.156 ----- 0.127 -0.056 -0.222 RESID 84 (L): -1.457 -0.522 ----- -1.198 -3.240 0.648 RESID 85 (D): 5.128 -0.001 ----- 0.162 1.479 0.254 RESID 86 (P): ----- 0.092 ----- 0.356 -0.547 ----- RESID 87 (A): -1.428 0.318 ----- -1.948 0.606 0.615 RESID 88 (Q): 4.170 -0.019 ----- -1.087 -1.277 -0.073 RESID 89 (I): -0.288 0.595 ----- 0.024 1.185 -0.498 RESID 90 (Y): -1.464 0.464 ----- -1.132 0.115 0.578 RESID 91 (R): -2.052 0.008 ----- -0.193 0.146 0.345 RESID 92 (V): 4.118 -0.053 ----- -0.635 -1.258 1.111 RESID 93 (T): -0.485 0.497 ----- -0.368 0.533 0.252 RESID 94 (W): -3.328 0.434 ----- -2.599 2.748 -0.215 RESID 95 (F): -0.587 0.659 ----- -0.624 -1.236 0.366 RESID 96 (I): 3.431 0.737 ----- -1.282 4.364 1.221 RESID 97 (S): 6.040 -1.257 ----- 2.046 -0.511 0.671 RESID 98 (W): -6.886 0.176 ----- -2.454 3.397 -1.329 RESID 99 (S): -3.789 ----- ----- 0.265 -1.966 0.262 RESID 100 (P): ----- ----- ----- -1.874 2.626 ----- RESID 101 (C): 5.923 ----- ----- -0.216 0.388 0.496 RESID 102 (F): -7.933 ----- ----- 1.885 -2.626 1.304 RESID 103 (S): -4.404 -0.416 ----- 1.179 -2.488 2.194 RESID 104 (W): -4.513 -1.116 ----- 1.029 -1.926 -0.422 RESID 105 (G): -1.943 ----- ----- -1.090 ----- -1.540 RESID 106 (C): -1.266 -0.652 ----- 5.262 2.678 -1.105 RESID 107 (A): -3.791 -0.179 ----- 1.841 0.382 0.316 RESID 108 (G): -3.660 ----- ----- -0.475 ----- 0.470 RESID 109 (E): 0.946 0.128 ----- 0.022 0.763 0.206 RESID 110 (V): 2.829 0.026 ----- -0.158 -0.675 0.971 RESID 111 (R): -0.264 -0.103 ----- 0.174 -0.922 0.207 RESID 112 (A): -1.045 0.111 ----- 0.303 -0.068 -0.100 RESID 113 (F): -0.620 0.201 ----- -0.591 0.130 0.372 RESID 114 (L): -0.175 -0.000 ----- -0.816 -1.290 0.428 RESID 115 (Q): 2.727 0.105 ----- -0.182 -0.037 -0.336 RESID 116 (E): -2.061 -0.033 ----- 0.390 -0.053 -0.097 RESID 117 (N): 2.300 0.109 ----- -0.228 -0.293 -0.670 RESID 118 (T): -3.738 0.380 ----- -2.285 0.370 0.157 RESID 119 (H): 2.218 -0.490 ----- 0.317 1.287 0.907 RESID 120 (V): -0.243 0.079 ----- 0.774 0.466 -0.514 RESID 121 (R): -1.389 0.303 ----- -1.519 -0.957 0.609 RESID 122 (L): 8.927 -0.154 ----- 0.214 1.688 1.096 RESID 123 (R): 7.789 -0.010 ----- -0.421 -0.893 1.075 RESID 124 (I): 1.100 -0.049 ----- 1.122 0.704 0.756 RESID 125 (F): 0.598 -0.143 ----- -0.026 0.151 1.240 RESID 126 (A): -3.037 0.901 ----- -2.271 1.000 0.719 RESID 127 (A): -2.323 0.142 ----- 1.922 -0.355 -0.124 RESID 128 (R): -9.325 ----- ----- -0.460 3.751 -1.114 RESID 129 (I): -1.066 0.100 ----- 0.145 -0.177 0.125 RESID 130 (Y): 4.952 0.973 ----- -1.075 -3.187 0.648 RESID 131 (D): 0.699 -1.193 ----- 1.020 -2.660 -0.212 RESID 132 (Y): -2.637 -0.605 ----- -0.210 0.135 -2.311 RESID 133 (D): -2.688 ----- ----- -1.101 2.091 -0.775 RESID 134 (P): ----- -0.263 ----- -0.207 0.059 ----- RESID 135 (L): 2.450 0.803 ----- -1.728 -1.423 0.500 RESID 136 (Y): -2.135 0.128 ----- 0.377 0.377 0.368 RESID 137 (K): 4.272 ----- ----- 1.417 -0.163 0.490 RESID 138 (E): 1.631 ----- ----- 1.088 -1.904 1.076 RESID 139 (A): -2.699 -0.248 ----- 0.120 2.039 0.040 RESID 140 (L): -3.562 ----- ----- 0.339 0.181 -0.892 RESID 141 (Q): -0.935 -0.287 ----- 0.594 -0.905 0.651 RESID 142 (M): -1.077 0.160 ----- 0.080 0.776 -0.025 RESID 143 (L): -0.974 0.279 ----- 0.025 -0.250 0.152 RESID 144 (R): 2.510 0.408 ----- 0.337 -1.663 0.232 RESID 145 (D): 4.542 -0.133 ----- 1.716 -1.388 1.012 RESID 146 (A): 0.042 -0.162 ----- -0.013 -0.631 -0.118 RESID 147 (G): -1.145 ----- ----- 0.239 ----- 0.367 RESID 148 (A): -0.281 0.459 ----- -1.057 -1.359 0.084 RESID 149 (Q): 3.503 -0.248 ----- 0.192 -1.646 -0.000 RESID 150 (V): 5.097 0.501 ----- -0.095 0.020 0.254 RESID 151 (S): -1.246 0.420 ----- -0.414 0.650 0.429 RESID 152 (I): 1.719 0.899 ----- -3.324 -2.397 0.150 RESID 153 (M): -4.581 -0.961 ----- 3.011 2.079 0.027 RESID 154 (T): 6.087 0.150 ----- 0.598 0.103 1.464 RESID 155 (Y): -5.675 0.070 ----- 2.220 1.433 0.601 RESID 156 (D): -1.851 0.347 ----- 0.704 0.802 -0.213 RESID 157 (E): -3.219 -0.139 ----- 1.284 1.575 -0.316 RESID 158 (F): 1.342 -0.268 ----- 0.786 0.852 -0.584 RESID 159 (K): -0.783 -0.026 ----- -0.553 -0.155 0.451 RESID 160 (H): -3.223 -0.123 ----- 1.210 -1.460 -0.021 RESID 161 (C): 0.380 0.688 ----- 0.539 1.422 0.184 RESID 162 (W): 1.031 0.296 ----- 0.316 -0.263 0.270 RESID 163 (D): -4.943 0.651 ----- 1.166 0.379 0.587 RESID 164 (T): -1.293 -0.133 ----- 0.707 0.775 -0.118 RESID 165 (F): -3.352 0.082 ----- 0.305 0.008 1.124 RESID 166 (V): -0.418 -0.304 ----- 0.632 -3.848 -0.054 RESID 167 (D): -2.217 -0.705 ----- -2.733 -1.271 -0.146 RESID 168 (H): 2.646 0.023 ----- -0.857 2.585 -0.913 RESID 169 (Q): 4.789 -0.243 ----- 0.299 -0.636 0.222 RESID 170 (G): 9.537 ----- ----- 0.597 ----- 5.422 RESID 171 (C): 2.721 -0.211 ----- 2.025 -1.133 0.639 RESID 172 (P): ----- -0.130 ----- -0.768 0.521 ----- RESID 173 (F): -1.555 -1.586 ----- 1.443 -0.220 1.848 RESID 174 (Q): 7.162 0.297 ----- -0.792 0.879 -0.583 RESID 175 (P): ----- -0.729 ----- 0.093 ----- ----- RESID 176 (W): -4.756 0.018 ----- 1.050 -0.562 -1.384 RESID 177 (D): 1.945 0.049 ----- 1.282 1.828 0.266 RESID 178 (G): 1.809 ----- ----- 0.354 ----- 0.519 RESID 179 (L): -1.939 0.316 ----- 2.040 0.464 -1.083 RESID 180 (D): 0.362 0.203 ----- -0.684 0.165 0.140 RESID 181 (E): 3.505 0.090 ----- 0.170 -0.585 0.177 RESID 182 (H): -0.262 0.525 ----- -0.827 -1.060 0.109 RESID 183 (S): 1.253 0.375 ----- 1.277 2.334 -0.080 RESID 184 (Q): 1.118 0.147 ----- 0.364 0.426 0.932 RESID 185 (A): 1.147 0.204 ----- 0.417 0.186 0.041 RESID 186 (L): 1.124 0.390 ----- -0.162 1.131 0.155 RESID 187 (S): 2.771 -0.181 ----- 1.153 0.536 0.356 RESID 188 (G): -0.130 ----- ----- 0.155 ----- 0.311 RESID 189 (R): 1.121 0.246 ----- 0.246 0.602 0.069 RESID 190 (L): 0.614 0.022 ----- 0.677 0.165 0.933 RESID 191 (R): 0.420 -0.018 ----- 1.136 -0.112 -0.126 RESID 192 (A): -3.354 0.058 ----- 0.067 -0.861 -0.163 RESID 193 (I): -0.113 -0.003 ----- 0.555 1.287 0.154 RESID 194 (L): -1.353 0.340 ----- -1.496 -1.757 0.404 RESID 195 (Q): 3.944 0.454 ----- -2.082 1.894 -0.021 RESID 196 (N): 0.450 0.006 ----- 0.390 0.198 -0.438 RESID 197 (Q): 3.574 0.247 ----- -0.424 1.807 0.027 RESID 198 (G): 3.620 ----- ----- 0.613 ----- 0.575 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 182 Average Difference: 0.069 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 193 Average Difference: -0.036 +/- 0.416 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: 1.113 ppm Count: 195 Average Difference: -0.115 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 178 Average Difference: -0.070 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.820 ppm Count: 184 Average Difference: -0.193 +/- 0.799 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.409 -0.035 RESID 2 (E): CA 56.348 56.348 56.477 -0.129 RESID 2 (E): CB 30.453 30.453 30.818 -0.365 RESID 3 (A): N 125.932 125.932 122.380 3.552 RESID 3 (A): HA 4.350 4.350 4.544 -0.194 RESID 3 (A): CA 52.407 52.407 51.733 0.674 RESID 3 (A): CB 19.580 19.580 20.132 -0.552 RESID 3 (A): H 8.526 8.526 8.254 0.272 RESID 4 (S): N 116.729 116.729 120.331 -3.602 RESID 4 (S): HA 4.766 4.766 4.725 0.041 RESID 4 (S): CA 56.283 56.283 56.449 -0.166 RESID 4 (S): CB 63.278 63.278 62.504 0.774 RESID 4 (S): H 8.397 8.397 8.053 0.344 RESID 5 (P): HA 4.446 4.446 4.443 0.003 RESID 5 (P): CA 63.306 63.306 63.539 -0.234 RESID 5 (P): CB 32.097 32.097 31.759 0.338 RESID 6 (A): N 124.236 124.236 120.740 3.496 RESID 6 (A): HA 4.333 4.333 4.338 -0.005 RESID 6 (A): CA 52.563 52.563 51.622 0.941 RESID 6 (A): CB 19.334 19.334 20.067 -0.733 RESID 6 (A): H 8.411 8.411 7.606 0.805 RESID 7 (S): N 114.497 114.497 117.014 -2.517 RESID 7 (S): HA 4.475 4.475 4.334 0.141 RESID 7 (S): CA 58.258 58.258 58.086 0.172 RESID 7 (S): CB 64.174 64.174 63.472 0.702 RESID 7 (S): H 8.195 8.195 8.426 -0.231 RESID 8 (G): N 110.497 110.497 110.204 0.293 RESID 8 (G): CA 44.846 44.846 44.925 -0.079 RESID 8 (G): H 8.226 8.226 8.191 0.035 RESID 9 (P): HA 4.449 4.449 4.308 0.141 RESID 9 (P): CA 63.434 63.434 62.704 0.730 RESID 9 (P): CB 32.193 32.193 32.908 -0.715 RESID 10 (R): N 120.534 120.534 120.163 0.371 RESID 10 (R): HA 4.341 4.341 4.347 -0.006 RESID 10 (R): CA 56.016 56.016 54.992 1.024 RESID 10 (R): CB 30.809 30.809 33.694 -2.885 RESID 10 (R): H 8.469 8.469 7.986 0.483 RESID 11 (H): HA 4.825 4.825 4.298 0.527 RESID 11 (H): CA 55.461 55.461 56.091 -0.630 RESID 11 (H): CB 30.191 30.191 27.672 2.519 RESID 12 (L): N 122.284 122.284 116.955 5.329 RESID 12 (L): CA 53.609 53.609 52.732 0.877 RESID 12 (L): CB 45.030 45.030 42.957 2.073 RESID 12 (L): H 8.250 8.250 7.546 0.704 RESID 13 (M): N 121.493 121.493 116.769 4.724 RESID 13 (M): HA 4.038 4.038 4.625 -0.587 RESID 13 (M): CA 54.449 54.449 55.866 -1.417 RESID 13 (M): CB 35.015 35.015 32.627 2.388 RESID 13 (M): H 8.955 8.955 8.750 0.205 RESID 14 (D): N 127.113 127.113 119.923 7.190 RESID 14 (D): HA 4.100 4.100 5.181 -1.081 RESID 14 (D): CA 52.456 52.456 52.564 -0.108 RESID 14 (D): CB 42.510 42.510 41.432 1.078 RESID 14 (D): H 8.514 8.514 8.497 0.017 RESID 15 (P): HA 3.853 3.853 3.932 -0.079 RESID 15 (P): CA 66.654 66.654 66.116 0.538 RESID 15 (P): CB 31.651 31.651 31.728 -0.077 RESID 16 (H): N 115.776 115.776 115.570 0.206 RESID 16 (H): HA 4.278 4.278 4.378 -0.100 RESID 16 (H): CA 58.918 58.918 59.106 -0.188 RESID 16 (H): CB 29.208 29.208 28.343 0.865 RESID 16 (H): H 8.591 8.591 7.349 1.242 RESID 17 (I): N 122.675 122.675 120.407 2.268 RESID 17 (I): HA 3.484 3.484 3.795 -0.311 RESID 17 (I): CA 63.226 63.226 64.731 -1.506 RESID 17 (I): CB 36.097 36.097 36.565 -0.468 RESID 17 (I): H 7.558 7.558 8.315 -0.757 RESID 18 (F): N 120.513 120.513 121.698 -1.185 RESID 18 (F): HA 4.003 4.003 4.383 -0.380 RESID 18 (F): CA 62.804 62.804 61.893 0.911 RESID 18 (F): CB 39.640 39.640 39.560 0.080 RESID 18 (F): H 7.831 7.831 8.006 -0.175 RESID 19 (T): N 114.555 114.555 116.354 -1.799 RESID 19 (T): HA 3.657 3.657 4.126 -0.469 RESID 19 (T): CA 66.485 66.485 67.200 -0.715 RESID 19 (T): CB 68.345 68.345 68.526 -0.181 RESID 19 (T): H 9.036 9.036 8.918 0.118 RESID 20 (S): N 113.030 113.030 115.688 -2.658 RESID 20 (S): HA 4.062 4.062 4.226 -0.164 RESID 20 (S): CA 60.610 60.610 60.695 -0.085 RESID 20 (S): CB 63.843 63.843 63.402 0.441 RESID 20 (S): H 7.809 7.809 8.658 -0.849 RESID 21 (N): N 115.629 115.629 121.136 -5.507 RESID 21 (N): HA 4.411 4.411 4.319 0.092 RESID 21 (N): CA 56.989 56.989 55.289 1.700 RESID 21 (N): CB 41.580 41.580 37.820 3.760 RESID 21 (N): H 7.362 7.362 7.637 -0.275 RESID 22 (F): N 117.773 117.773 116.319 1.454 RESID 22 (F): HA 4.273 4.273 4.599 -0.326 RESID 22 (F): CA 56.460 56.460 57.524 -1.064 RESID 22 (F): CB 37.830 37.830 38.797 -0.967 RESID 22 (F): H 8.296 8.296 8.374 -0.078 RESID 23 (N): N 115.026 115.026 120.214 -5.188 RESID 23 (N): HA 4.529 4.529 4.394 0.135 RESID 23 (N): CA 53.642 53.642 53.993 -0.351 RESID 23 (N): CB 36.623 36.623 38.915 -2.292 RESID 23 (N): H 6.097 6.097 7.364 -1.267 RESID 24 (N): N 122.900 122.900 125.333 -2.433 RESID 24 (N): HA 4.433 4.433 4.577 -0.144 RESID 24 (N): CA 53.273 53.273 54.564 -1.291 RESID 24 (N): CB 37.892 37.892 38.641 -0.749 RESID 24 (N): H 7.083 7.083 8.397 -1.314 RESID 25 (G): N 105.587 105.587 112.090 -6.503 RESID 25 (G): CA 44.865 44.865 45.412 -0.547 RESID 25 (G): H 8.520 8.520 8.634 -0.114 RESID 26 (I): N 120.182 120.182 119.100 1.082 RESID 26 (I): HA 4.174 4.174 4.510 -0.336 RESID 26 (I): CA 60.443 60.443 57.788 2.655 RESID 26 (I): CB 40.515 40.515 39.891 0.624 RESID 26 (I): H 6.944 6.944 7.668 -0.724 RESID 27 (G): N 111.665 111.665 106.686 4.979 RESID 27 (G): CA 45.319 45.319 45.282 0.037 RESID 27 (G): H 8.457 8.457 8.651 -0.194 RESID 28 (R): N 117.565 117.565 120.667 -3.102 RESID 28 (R): CA 53.565 53.565 55.003 -1.438 RESID 28 (R): H 6.741 6.741 8.153 -1.412 RESID 29 (H): CA 58.003 58.003 55.868 2.135 RESID 29 (H): CB 29.044 29.044 29.233 -0.189 RESID 29 (H): H 8.636 8.636 8.647 -0.011 RESID 30 (K): N 119.344 119.344 123.392 -4.048 RESID 30 (K): HA 4.421 4.421 4.425 -0.004 RESID 30 (K): CA 56.864 56.864 54.754 2.110 RESID 30 (K): CB 35.191 35.191 33.115 2.075 RESID 30 (K): H 7.870 7.870 7.501 0.369 RESID 31 (T): N 118.233 118.233 112.433 5.800 RESID 31 (T): HA 4.125 4.125 3.242 0.883 RESID 31 (T): CA 63.175 63.175 62.778 0.397 RESID 31 (T): H 8.436 8.436 6.954 1.482 RESID 32 (Y): N 124.026 124.026 125.617 -1.591 RESID 32 (Y): HA 4.936 4.936 5.016 -0.080 RESID 32 (Y): CA 57.501 57.501 57.494 0.007 RESID 32 (Y): CB 44.404 44.404 42.178 2.226 RESID 32 (Y): H 8.244 8.244 8.300 -0.056 RESID 33 (L): N 125.428 125.428 124.600 0.828 RESID 33 (L): HA 5.079 5.079 5.242 -0.163 RESID 33 (L): CA 54.838 54.838 53.560 1.278 RESID 33 (L): CB 46.984 46.984 45.433 1.551 RESID 33 (L): H 9.232 9.232 8.356 0.876 RESID 34 (C): N 125.975 125.975 124.569 1.406 RESID 34 (C): HA 5.006 5.006 5.374 -0.368 RESID 34 (C): CA 57.145 57.145 56.123 1.022 RESID 34 (C): CB 28.302 28.302 29.362 -1.060 RESID 34 (C): H 9.640 9.640 8.975 0.665 RESID 35 (Y): N 121.183 121.183 117.858 3.325 RESID 35 (Y): HA 6.488 6.488 5.843 0.645 RESID 35 (Y): CA 54.782 54.782 55.476 -0.694 RESID 35 (Y): CB 43.090 43.090 41.754 1.336 RESID 35 (Y): H 9.094 9.094 8.671 0.423 RESID 36 (E): N 115.538 115.538 121.396 -5.858 RESID 36 (E): HA 5.435 5.435 4.999 0.436 RESID 36 (E): CA 55.391 55.391 55.571 -0.180 RESID 36 (E): CB 34.544 34.544 34.443 0.101 RESID 36 (E): H 8.977 8.977 8.779 0.198 RESID 37 (V): N 121.600 121.600 124.914 -3.314 RESID 37 (V): HA 5.159 5.159 5.005 0.154 RESID 37 (V): CA 62.048 62.048 60.350 1.698 RESID 37 (V): CB 35.070 35.070 33.954 1.116 RESID 37 (V): H 9.271 9.271 9.257 0.014 RESID 38 (E): N 125.227 125.227 126.239 -1.012 RESID 38 (E): HA 5.218 5.218 5.060 0.158 RESID 38 (E): CA 54.252 54.252 54.427 -0.175 RESID 38 (E): CB 34.927 34.927 33.373 1.554 RESID 38 (E): H 9.114 9.114 8.500 0.614 RESID 39 (R): N 124.872 124.872 124.744 0.128 RESID 39 (R): HA 5.365 5.365 4.216 1.149 RESID 39 (R): CA 55.247 55.247 55.911 -0.664 RESID 39 (R): CB 32.565 32.565 31.747 0.818 RESID 39 (R): H 9.215 9.215 8.599 0.616 RESID 40 (L): N 126.510 126.510 126.645 -0.135 RESID 40 (L): HA 4.753 4.753 4.601 0.152 RESID 40 (L): CA 54.323 54.323 54.479 -0.156 RESID 40 (L): CB 40.843 40.843 43.638 -2.795 RESID 40 (L): H 8.659 8.659 7.711 0.948 RESID 41 (D): N 124.410 124.410 123.912 0.498 RESID 41 (D): HA 4.793 4.793 4.705 0.088 RESID 41 (D): CA 53.218 53.218 53.685 -0.467 RESID 41 (D): CB 41.733 41.733 42.393 -0.660 RESID 41 (D): H 8.575 8.575 8.205 0.370 RESID 42 (N): N 123.319 123.319 123.992 -0.673 RESID 42 (N): HA 4.420 4.420 4.365 0.055 RESID 42 (N): CA 54.173 54.173 53.680 0.493 RESID 42 (N): CB 37.847 37.847 37.931 -0.083 RESID 42 (N): H 9.048 9.048 8.874 0.174 RESID 43 (G): N 106.044 106.044 100.808 5.236 RESID 43 (G): CA 45.394 45.394 45.514 -0.120 RESID 43 (G): H 8.548 8.548 8.300 0.248 RESID 44 (T): N 115.893 115.893 117.453 -1.560 RESID 44 (T): HA 4.524 4.524 4.419 0.105 RESID 44 (T): CA 61.285 61.285 61.540 -0.255 RESID 44 (T): CB 70.572 70.572 69.424 1.148 RESID 44 (T): H 7.833 7.833 7.593 0.240 RESID 45 (S): N 119.589 119.589 123.261 -3.672 RESID 45 (S): HA 4.804 4.804 4.688 0.116 RESID 45 (S): CA 58.080 58.080 57.636 0.444 RESID 45 (S): CB 64.265 64.265 63.504 0.761 RESID 45 (S): H 8.590 8.590 8.824 -0.234 RESID 46 (V): N 125.827 125.827 128.813 -2.986 RESID 46 (V): HA 4.293 4.293 4.178 0.115 RESID 46 (V): CA 61.843 61.843 61.420 0.423 RESID 46 (V): CB 33.517 33.517 32.092 1.425 RESID 46 (V): H 9.034 9.034 8.991 0.043 RESID 47 (K): N 126.528 126.528 127.567 -1.039 RESID 47 (K): HA 4.285 4.285 4.430 -0.145 RESID 47 (K): CA 57.665 57.665 56.739 0.926 RESID 47 (K): CB 32.792 32.792 32.888 -0.096 RESID 47 (K): H 8.738 8.738 8.453 0.285 RESID 48 (M): N 122.645 122.645 124.480 -1.835 RESID 48 (M): HA 5.195 5.195 4.304 0.891 RESID 48 (M): CA 54.747 54.747 56.959 -2.212 RESID 48 (M): CB 32.379 32.379 33.204 -0.825 RESID 48 (M): H 8.334 8.334 8.235 0.099 RESID 49 (D): N 123.713 123.713 118.912 4.801 RESID 49 (D): HA 4.424 4.424 4.560 -0.136 RESID 49 (D): CA 56.610 56.610 56.111 0.499 RESID 49 (D): CB 41.034 41.034 40.836 0.198 RESID 49 (D): H 8.575 8.575 8.704 -0.129 RESID 50 (Q): N 117.540 117.540 118.427 -0.887 RESID 50 (Q): H 9.110 9.110 8.362 0.748 RESID 51 (H): HA 5.151 5.151 4.751 0.400 RESID 51 (H): CA 54.834 54.834 56.669 -1.835 RESID 51 (H): H 8.031 8.031 8.441 -0.410 RESID 52 (R): N 117.888 117.888 120.735 -2.847 RESID 52 (R): HA 5.237 5.237 4.715 0.522 RESID 52 (R): CA 55.055 55.055 55.362 -0.307 RESID 52 (R): CB 33.054 33.054 31.574 1.480 RESID 52 (R): H 7.685 7.685 7.756 -0.071 RESID 53 (G): N 108.573 108.573 109.842 -1.269 RESID 53 (G): CA 45.708 45.708 44.432 1.276 RESID 53 (G): H 7.529 7.529 7.360 0.169 RESID 54 (F): N 113.146 113.146 115.157 -2.011 RESID 54 (F): HA 5.995 5.995 5.566 0.429 RESID 54 (F): CA 55.856 55.856 56.625 -0.769 RESID 54 (F): CB 44.363 44.363 40.586 3.777 RESID 54 (F): H 8.287 8.287 7.801 0.486 RESID 55 (L): N 119.389 119.389 120.272 -0.883 RESID 55 (L): HA 4.695 4.695 4.425 0.270 RESID 55 (L): CA 53.712 53.712 52.423 1.289 RESID 55 (L): CB 46.628 46.628 45.279 1.349 RESID 55 (L): H 9.452 9.452 8.514 0.938 RESID 56 (H): N 114.176 114.176 115.371 -1.195 RESID 56 (H): HA 5.439 5.439 4.911 0.528 RESID 56 (H): CA 53.465 53.465 52.952 0.513 RESID 56 (H): CB 31.467 31.467 32.426 -0.959 RESID 56 (H): H 7.709 7.709 7.258 0.451 RESID 57 (N): N 116.522 116.522 120.727 -4.205 RESID 57 (N): HA 4.415 4.415 4.450 -0.035 RESID 57 (N): CA 54.184 54.184 54.321 -0.137 RESID 57 (N): CB 38.662 38.662 38.837 -0.175 RESID 57 (N): H 8.684 8.684 8.194 0.490 RESID 58 (Q): N 122.850 122.850 123.878 -1.028 RESID 58 (Q): HA 4.389 4.389 4.497 -0.108 RESID 58 (Q): CA 54.853 54.853 55.024 -0.171 RESID 58 (Q): CB 30.382 30.382 31.476 -1.093 RESID 58 (Q): H 9.099 9.099 8.276 0.823 RESID 59 (A): HA 4.300 4.300 4.799 -0.499 RESID 59 (A): CA 52.504 52.504 51.763 0.741 RESID 59 (A): CB 19.421 19.421 20.642 -1.221 RESID 60 (K): N 119.998 119.998 118.405 1.593 RESID 60 (K): HA 3.776 3.776 3.916 -0.140 RESID 60 (K): CA 56.301 56.301 56.906 -0.605 RESID 60 (K): CB 32.816 32.816 31.921 0.895 RESID 60 (K): H 8.344 8.344 8.570 -0.226 RESID 61 (N): N 119.688 119.688 112.670 7.018 RESID 61 (N): HA 4.455 4.455 4.300 0.155 RESID 61 (N): CA 52.904 52.904 54.061 -1.157 RESID 61 (N): CB 38.537 38.537 36.963 1.574 RESID 61 (N): H 8.643 8.643 8.355 0.288 RESID 62 (L): N 124.761 124.761 117.483 7.278 RESID 62 (L): HA 3.934 3.934 3.832 0.102 RESID 62 (L): CA 57.245 57.245 57.913 -0.669 RESID 62 (L): CB 40.943 40.943 40.607 0.336 RESID 62 (L): H 8.873 8.873 7.920 0.953 RESID 63 (L): N 120.312 120.312 117.824 2.488 RESID 63 (L): HA 4.199 4.199 4.073 0.126 RESID 63 (L): CA 57.077 57.077 57.242 -0.165 RESID 63 (L): CB 41.257 41.257 41.657 -0.400 RESID 63 (L): H 8.145 8.145 7.882 0.263 RESID 64 (C): N 113.898 113.898 116.831 -2.933 RESID 64 (C): HA 4.171 4.171 4.264 -0.093 RESID 64 (C): CA 57.784 57.784 59.504 -1.720 RESID 64 (C): CB 28.718 28.718 28.178 0.540 RESID 64 (C): H 7.376 7.376 7.978 -0.602 RESID 65 (G): N 108.894 108.894 107.929 0.965 RESID 65 (G): CA 45.983 45.983 45.373 0.610 RESID 65 (G): H 7.789 7.789 7.843 -0.054 RESID 66 (F): N 118.711 118.711 117.568 1.143 RESID 66 (F): HA 3.917 3.917 4.563 -0.646 RESID 66 (F): CA 55.940 55.940 56.450 -0.510 RESID 66 (F): CB 40.268 40.268 39.300 0.968 RESID 66 (F): H 7.699 7.699 7.510 0.189 RESID 67 (Y): N 124.623 124.623 121.661 2.962 RESID 67 (Y): HA 4.300 4.300 4.192 0.108 RESID 67 (Y): CA 58.764 58.764 59.869 -1.105 RESID 67 (Y): CB 38.153 38.153 37.941 0.213 RESID 67 (Y): H 8.568 8.568 7.646 0.922 RESID 69 (R): N 121.427 121.427 121.494 -0.067 RESID 69 (R): CA 57.057 57.057 54.463 2.594 RESID 69 (R): CB 32.296 32.296 31.773 0.523 RESID 69 (R): H 8.313 8.313 7.882 0.431 RESID 70 (H): N 128.351 128.351 123.670 4.681 RESID 70 (H): HA 4.782 4.782 4.453 0.329 RESID 70 (H): CA 56.716 56.716 56.080 0.636 RESID 70 (H): CB 31.776 31.776 31.839 -0.063 RESID 70 (H): H 9.182 9.182 8.803 0.379 RESID 71 (A): N 125.649 125.649 131.091 -5.442 RESID 71 (A): HA 3.357 3.357 3.932 -0.575 RESID 71 (A): CA 55.782 55.782 55.026 0.756 RESID 71 (A): CB 18.010 18.010 18.626 -0.616 RESID 71 (A): H 8.968 8.968 9.006 -0.038 RESID 72 (E): N 119.941 119.941 118.991 0.950 RESID 72 (E): HA 2.977 2.977 3.825 -0.848 RESID 72 (E): CA 60.956 60.956 59.219 1.737 RESID 72 (E): CB 28.006 28.006 28.637 -0.631 RESID 72 (E): H 12.692 12.692 8.340 4.352 RESID 73 (L): N 114.882 114.882 119.661 -4.779 RESID 73 (L): HA 3.585 3.585 3.896 -0.311 RESID 73 (L): CA 56.661 56.661 57.958 -1.297 RESID 73 (L): CB 39.245 39.245 41.441 -2.196 RESID 73 (L): H 6.637 6.637 7.696 -1.059 RESID 74 (R): N 117.799 117.799 118.176 -0.377 RESID 74 (R): CA 59.042 59.042 59.333 -0.291 RESID 74 (R): CB 29.175 29.175 30.176 -1.001 RESID 74 (R): H 7.556 7.556 7.422 0.134 RESID 75 (F): N 119.783 119.783 119.931 -0.148 RESID 75 (F): HA 3.561 3.561 4.091 -0.530 RESID 75 (F): CA 61.674 61.674 60.759 0.915 RESID 75 (F): CB 38.038 38.038 38.813 -0.775 RESID 75 (F): H 8.233 8.233 7.908 0.325 RESID 76 (L): N 119.526 119.526 119.302 0.224 RESID 76 (L): HA 3.558 3.558 3.578 -0.020 RESID 76 (L): CA 58.039 58.039 57.010 1.029 RESID 76 (L): CB 39.016 39.016 41.783 -2.767 RESID 76 (L): H 7.629 7.629 8.385 -0.756 RESID 77 (D): N 118.215 118.215 118.607 -0.392 RESID 77 (D): HA 4.158 4.158 4.450 -0.292 RESID 77 (D): CA 56.400 56.400 56.586 -0.186 RESID 77 (D): CB 40.368 40.368 41.282 -0.914 RESID 77 (D): H 8.190 8.190 7.697 0.493 RESID 78 (L): N 117.496 117.496 114.031 3.465 RESID 78 (L): HA 4.290 4.290 4.534 -0.244 RESID 78 (L): CA 54.985 54.985 55.191 -0.206 RESID 78 (L): CB 42.401 42.401 42.070 0.331 RESID 78 (L): H 7.252 7.252 7.113 0.139 RESID 79 (V): N 120.915 120.915 122.138 -1.223 RESID 79 (V): HA 3.223 3.223 3.476 -0.253 RESID 79 (V): CA 68.528 68.528 67.532 0.995 RESID 79 (V): CB 29.120 29.120 29.313 -0.193 RESID 79 (V): H 7.179 7.179 7.115 0.064 RESID 80 (P): HA 3.975 3.975 4.357 -0.382 RESID 80 (P): CA 66.787 66.787 65.276 1.511 RESID 80 (P): CB 29.808 29.808 31.083 -1.275 RESID 81 (S): N 112.727 112.727 114.387 -1.660 RESID 81 (S): HA 4.314 4.314 4.307 0.007 RESID 81 (S): CA 60.618 60.618 60.322 0.296 RESID 81 (S): CB 63.450 63.450 62.596 0.854 RESID 81 (S): H 7.828 7.828 7.433 0.395 RESID 82 (L): N 120.918 120.918 120.713 0.205 RESID 82 (L): HA 3.874 3.874 4.478 -0.604 RESID 82 (L): CA 55.492 55.492 54.356 1.136 RESID 82 (L): CB 40.211 40.211 42.233 -2.022 RESID 82 (L): H 7.912 7.912 7.321 0.591 RESID 83 (Q): N 111.397 111.397 117.841 -6.444 RESID 83 (Q): HA 3.808 3.808 3.920 -0.112 RESID 83 (Q): CA 56.166 56.166 56.321 -0.155 RESID 83 (Q): CB 26.668 26.668 27.010 -0.342 RESID 83 (Q): H 7.458 7.458 7.500 -0.042 RESID 84 (L): N 118.520 118.520 121.242 -2.722 RESID 84 (L): HA 3.719 3.719 4.023 -0.304 RESID 84 (L): CA 54.742 54.742 56.814 -2.072 RESID 84 (L): CB 39.245 39.245 42.517 -3.272 RESID 84 (L): H 8.736 8.736 8.019 0.717 RESID 85 (D): N 126.187 126.187 123.872 2.315 RESID 85 (D): HA 4.883 4.883 5.038 -0.155 RESID 85 (D): CA 51.346 51.346 52.041 -0.695 RESID 85 (D): CB 42.948 42.948 42.087 0.861 RESID 85 (D): H 8.415 8.415 8.417 -0.002 RESID 86 (P): HA 3.928 3.928 3.654 0.274 RESID 86 (P): CA 63.638 63.638 64.048 -0.410 RESID 86 (P): CB 31.286 31.286 31.366 -0.080 RESID 87 (A): N 121.030 121.030 117.671 3.359 RESID 87 (A): HA 4.418 4.418 4.112 0.306 RESID 87 (A): CA 52.172 52.172 53.612 -1.440 RESID 87 (A): CB 19.348 19.348 18.848 0.500 RESID 87 (A): H 8.504 8.504 7.855 0.649 RESID 88 (Q): N 119.601 119.601 113.786 5.815 RESID 88 (Q): HA 4.522 4.522 4.513 0.009 RESID 88 (Q): CA 53.434 53.434 54.243 -0.809 RESID 88 (Q): CB 30.049 30.049 33.073 -3.024 RESID 88 (Q): H 8.125 8.125 7.512 0.613 RESID 89 (I): N 118.195 118.195 118.582 -0.387 RESID 89 (I): HA 4.969 4.969 4.849 0.120 RESID 89 (I): CA 59.541 59.541 58.752 0.789 RESID 89 (I): CB 39.252 39.252 38.076 1.176 RESID 89 (I): H 8.099 8.099 8.471 -0.372 RESID 90 (Y): N 122.421 122.421 122.073 0.348 RESID 90 (Y): HA 5.361 5.361 5.217 0.144 RESID 90 (Y): CA 56.040 56.040 57.191 -1.151 RESID 90 (Y): CB 42.826 42.826 43.690 -0.864 RESID 90 (Y): H 8.892 8.892 8.449 0.443 RESID 91 (R): N 121.043 121.043 120.466 0.577 RESID 91 (R): HA 5.243 5.243 4.880 0.363 RESID 91 (R): CA 54.535 54.535 56.035 -1.500 RESID 91 (R): CB 33.132 33.132 33.975 -0.843 RESID 91 (R): H 9.327 9.327 8.682 0.645 RESID 92 (V): N 132.287 132.287 129.207 3.080 RESID 92 (V): HA 4.924 4.924 4.755 0.169 RESID 92 (V): CA 60.905 60.905 61.715 -0.810 RESID 92 (V): CB 32.853 32.853 32.589 0.264 RESID 92 (V): H 9.668 9.668 8.921 0.747 RESID 93 (T): N 124.468 124.468 125.559 -1.091 RESID 93 (T): HA 5.264 5.264 4.637 0.627 RESID 93 (T): CA 61.616 61.616 63.197 -1.581 RESID 93 (T): CB 70.082 70.082 69.447 0.635 RESID 93 (T): H 9.381 9.381 9.273 0.108 RESID 94 (W): N 124.491 124.491 128.201 -3.710 RESID 94 (W): HA 5.666 5.666 5.262 0.404 RESID 94 (W): CA 52.205 52.205 54.977 -2.772 RESID 94 (W): CB 33.668 33.668 31.201 2.466 RESID 94 (W): H 9.071 9.071 9.149 -0.078 RESID 95 (F): N 122.179 122.179 123.055 -0.876 RESID 95 (F): HA 5.670 5.670 5.029 0.641 RESID 95 (F): CA 56.774 56.774 57.410 -0.636 RESID 95 (F): CB 39.449 39.449 40.613 -1.164 RESID 95 (F): H 9.578 9.578 8.954 0.624 RESID 96 (I): N 125.072 125.072 121.789 3.283 RESID 96 (I): HA 5.973 5.973 5.128 0.845 RESID 96 (I): CA 58.427 58.427 59.901 -1.474 RESID 96 (I): CB 45.073 45.073 40.093 4.980 RESID 96 (I): H 9.816 9.816 9.133 0.683 RESID 97 (S): N 124.020 124.020 118.534 5.486 RESID 97 (S): HA 3.623 3.623 4.855 -1.232 RESID 97 (S): CA 61.750 61.750 59.484 2.266 RESID 97 (S): CB 63.711 63.711 64.100 -0.389 RESID 97 (S): H 9.156 9.156 8.471 0.685 RESID 98 (W): N 114.829 114.829 122.110 -7.281 RESID 98 (W): HA 5.339 5.339 5.194 0.145 RESID 98 (W): CA 54.671 54.671 56.638 -1.967 RESID 98 (W): CB 34.751 34.751 31.601 3.150 RESID 98 (W): H 6.619 6.619 7.810 -1.191 RESID 99 (S): N 115.444 115.444 120.363 -4.919 RESID 99 (S): CA 58.045 58.045 57.999 0.046 RESID 99 (S): CB 61.927 61.927 62.448 -0.521 RESID 99 (S): H 8.590 8.590 8.229 0.360 RESID 100 (P): CA 61.925 61.925 63.093 -1.168 RESID 100 (P): CB 34.796 34.796 32.289 2.507 RESID 101 (C): N 121.768 121.768 118.075 3.693 RESID 101 (C): CA 58.659 58.659 56.596 2.063 RESID 101 (C): CB 30.189 30.189 29.335 0.854 RESID 101 (C): H 8.686 8.686 8.051 0.635 RESID 102 (F): N 115.031 115.031 122.289 -7.258 RESID 102 (F): CA 58.960 58.960 57.538 1.422 RESID 102 (F): CB 40.157 40.157 39.294 0.863 RESID 102 (F): H 9.318 9.318 8.689 0.629 RESID 103 (S): N 119.552 119.552 124.073 -4.521 RESID 103 (S): HA 3.713 3.713 4.128 -0.415 RESID 103 (S): CA 63.368 63.368 61.716 1.652 RESID 103 (S): CB 60.539 60.539 63.148 -2.609 RESID 103 (S): H 10.858 10.858 9.026 1.832 RESID 104 (W): N 117.909 117.909 122.894 -4.985 RESID 104 (W): HA 3.776 3.776 4.742 -0.966 RESID 104 (W): CA 59.214 59.214 58.669 0.546 RESID 104 (W): CB 27.886 27.886 29.369 -1.483 RESID 104 (W): H 7.880 7.880 8.655 -0.775 RESID 105 (G): N 106.359 106.359 108.476 -2.117 RESID 105 (G): CA 46.081 46.081 46.968 -0.887 RESID 105 (G): H 7.468 7.468 8.927 -1.459 RESID 106 (C): N 120.359 120.359 121.223 -0.864 RESID 106 (C): HA 3.859 3.859 4.775 -0.916 RESID 106 (C): CA 67.102 67.102 62.176 4.926 RESID 106 (C): CB 28.718 28.718 26.098 2.620 RESID 106 (C): H 7.366 7.366 8.046 -0.680 RESID 107 (A): N 119.725 119.725 121.755 -2.030 RESID 107 (A): HA 3.865 3.865 4.168 -0.303 RESID 107 (A): CA 56.934 56.934 54.995 1.940 RESID 107 (A): CB 18.443 18.443 18.143 0.300 RESID 107 (A): H 8.719 8.719 8.419 0.300 RESID 108 (G): N 103.829 103.829 107.187 -3.358 RESID 108 (G): CA 46.894 46.894 47.231 -0.337 RESID 108 (G): H 8.555 8.555 8.697 -0.142 RESID 109 (E): N 123.162 123.162 121.942 1.220 RESID 109 (E): HA 4.266 4.266 4.143 0.123 RESID 109 (E): CA 59.292 59.292 58.943 0.349 RESID 109 (E): CB 30.382 30.382 28.922 1.460 RESID 109 (E): H 8.023 8.023 7.922 0.101 RESID 110 (V): N 121.866 121.866 120.650 1.216 RESID 110 (V): HA 3.699 3.699 3.771 -0.072 RESID 110 (V): CA 67.043 67.043 65.662 1.381 RESID 110 (V): CB 31.006 31.006 31.401 -0.395 RESID 110 (V): H 8.942 8.942 7.608 1.334 RESID 111 (R): N 120.587 120.587 121.272 -0.685 RESID 111 (R): HA 3.786 3.786 3.850 -0.064 RESID 111 (R): CA 60.081 60.081 59.815 0.266 RESID 111 (R): CB 29.175 29.175 30.014 -0.839 RESID 111 (R): H 8.653 8.653 8.309 0.344 RESID 112 (A): N 120.687 120.687 121.722 -1.035 RESID 112 (A): HA 4.134 4.134 4.013 0.121 RESID 112 (A): CA 55.418 55.418 55.084 0.334 RESID 112 (A): CB 17.991 17.991 18.074 -0.083 RESID 112 (A): H 7.875 7.875 7.997 -0.122 RESID 113 (F): N 118.950 118.950 117.768 1.182 RESID 113 (F): HA 4.337 4.337 4.153 0.184 RESID 113 (F): CA 61.376 61.376 61.494 -0.118 RESID 113 (F): CB 39.387 39.387 39.144 0.243 RESID 113 (F): H 8.139 8.139 7.802 0.337 RESID 114 (L): N 120.595 120.595 120.619 -0.024 RESID 114 (L): HA 3.800 3.800 3.689 0.111 RESID 114 (L): CA 57.133 57.133 57.527 -0.394 RESID 114 (L): CB 40.909 40.909 42.010 -1.101 RESID 114 (L): H 8.639 8.639 7.786 0.853 RESID 115 (Q): N 117.666 117.666 115.919 1.747 RESID 115 (Q): HA 4.023 4.023 3.863 0.160 RESID 115 (Q): CA 58.386 58.386 58.450 -0.064 RESID 115 (Q): CB 28.538 28.538 28.393 0.145 RESID 115 (Q): H 8.167 8.167 8.379 -0.212 RESID 116 (E): N 115.380 115.380 117.123 -1.743 RESID 116 (E): HA 4.322 4.322 4.314 0.008 RESID 116 (E): CA 57.062 57.062 56.752 0.311 RESID 116 (E): CB 30.715 30.715 31.124 -0.409 RESID 116 (E): H 7.448 7.448 7.521 -0.073 RESID 117 (N): N 119.831 119.831 118.175 1.656 RESID 117 (N): HA 5.065 5.065 4.906 0.159 RESID 117 (N): CA 52.185 52.185 52.844 -0.659 RESID 117 (N): CB 38.246 38.246 38.190 0.056 RESID 117 (N): H 7.632 7.632 8.234 -0.602 RESID 118 (T): N 111.041 111.041 113.749 -2.708 RESID 118 (T): HA 4.317 4.317 3.929 0.388 RESID 118 (T): CA 64.081 64.081 65.190 -1.109 RESID 118 (T): CB 68.767 68.767 68.029 0.737 RESID 118 (T): H 8.054 8.054 7.672 0.382 RESID 119 (H): N 120.403 120.403 116.826 3.577 RESID 119 (H): HA 4.289 4.289 4.683 -0.394 RESID 119 (H): CA 56.601 56.601 55.653 0.948 RESID 119 (H): CB 30.320 30.320 29.003 1.317 RESID 119 (H): H 9.248 9.248 8.310 0.938 RESID 120 (V): N 120.001 120.001 118.639 1.362 RESID 120 (V): HA 4.526 4.526 4.607 -0.081 RESID 120 (V): CA 61.890 61.890 59.761 2.128 RESID 120 (V): CB 32.995 32.995 34.755 -1.760 RESID 120 (V): H 7.379 7.379 7.524 -0.145 RESID 121 (R): N 125.312 125.312 124.918 0.394 RESID 121 (R): HA 4.810 4.810 4.458 0.352 RESID 121 (R): CA 53.067 53.067 54.300 -1.232 RESID 121 (R): CB 30.580 30.580 31.043 -0.463 RESID 121 (R): H 8.775 8.775 8.315 0.460 RESID 122 (L): N 125.483 125.483 127.189 -1.706 RESID 122 (L): HA 5.160 5.160 4.669 0.491 RESID 122 (L): CA 53.301 53.301 53.405 -0.104 RESID 122 (L): CB 46.672 46.672 43.301 3.371 RESID 122 (L): H 9.345 9.345 8.747 0.598 RESID 123 (R): N 127.748 127.748 126.476 1.272 RESID 123 (R): HA 4.736 4.736 4.397 0.339 RESID 123 (R): CA 54.167 54.167 54.473 -0.306 RESID 123 (R): CB 32.812 32.812 32.358 0.453 RESID 123 (R): H 9.053 9.053 8.180 0.873 RESID 124 (I): N 123.665 123.665 123.652 0.013 RESID 124 (I): HA 4.442 4.442 4.134 0.308 RESID 124 (I): CA 60.759 60.759 60.377 0.382 RESID 124 (I): CB 41.893 41.893 41.077 0.816 RESID 124 (I): H 9.019 9.019 8.503 0.516 RESID 125 (F): N 126.320 126.320 125.703 0.617 RESID 125 (F): HA 5.165 5.165 5.447 -0.282 RESID 125 (F): CA 55.914 55.914 55.612 0.302 RESID 125 (F): CB 40.819 40.819 41.399 -0.580 RESID 125 (F): H 9.359 9.359 8.050 1.309 RESID 126 (A): N 124.526 124.526 127.651 -3.125 RESID 126 (A): HA 5.816 5.816 5.065 0.751 RESID 126 (A): CA 48.870 48.870 50.610 -1.740 RESID 126 (A): CB 20.334 20.334 19.609 0.725 RESID 126 (A): H 9.091 9.091 8.494 0.597 RESID 127 (A): N 126.272 126.272 128.622 -2.350 RESID 127 (A): HA 4.751 4.751 4.482 0.269 RESID 127 (A): CA 55.468 55.468 53.588 1.880 RESID 127 (A): CB 19.605 19.605 19.807 -0.202 RESID 127 (A): H 9.049 9.049 9.094 -0.045 RESID 128 (R): N 108.570 108.570 118.065 -9.495 RESID 128 (R): CA 54.414 54.414 54.864 -0.450 RESID 128 (R): CB 37.206 37.206 33.289 3.917 RESID 128 (R): H 6.741 6.741 7.425 -0.684 RESID 129 (I): N 121.285 121.285 123.750 -2.465 RESID 129 (I): HA 4.291 4.291 4.267 0.024 RESID 129 (I): CA 60.867 60.867 60.889 -0.022 RESID 129 (I): CB 38.829 38.829 37.745 1.084 RESID 129 (I): H 8.340 8.340 8.355 -0.015 RESID 130 (Y): N 130.143 130.143 128.772 1.371 RESID 130 (Y): HA 5.335 5.335 4.487 0.848 RESID 130 (Y): CA 56.926 56.926 57.587 -0.661 RESID 130 (Y): CB 38.163 38.163 40.663 -2.500 RESID 130 (Y): H 8.870 8.870 8.751 0.119 RESID 131 (D): N 123.662 123.662 123.064 0.598 RESID 131 (D): HA 3.667 3.667 4.971 -1.304 RESID 131 (D): CA 54.713 54.713 53.421 1.292 RESID 131 (D): CB 38.901 38.901 41.895 -2.994 RESID 131 (D): H 8.123 8.123 7.781 0.342 RESID 132 (Y): N 116.852 116.852 118.627 -1.775 RESID 132 (Y): HA 3.915 3.915 4.642 -0.727 RESID 132 (Y): CA 59.468 59.468 59.255 0.212 RESID 132 (Y): CB 39.037 39.037 39.697 -0.660 RESID 132 (Y): H 6.448 6.448 8.912 -2.464 RESID 133 (D): N 116.930 116.930 117.259 -0.329 RESID 133 (D): CA 50.165 50.165 52.025 -1.860 RESID 133 (D): CB 42.782 42.782 43.418 -0.636 RESID 133 (D): H 7.005 7.005 7.646 -0.641 RESID 134 (P): HA 4.103 4.103 4.598 -0.495 RESID 134 (P): CA 63.701 63.701 63.525 0.176 RESID 134 (P): CB 32.090 32.090 31.393 0.697 RESID 135 (L): N 120.252 120.252 121.960 -1.708 RESID 135 (L): HA 4.698 4.698 4.098 0.600 RESID 135 (L): CA 54.381 54.381 57.212 -2.831 RESID 135 (L): CB 39.744 39.744 41.864 -2.119 RESID 135 (L): H 8.456 8.456 7.537 0.919 RESID 136 (Y): N 117.432 117.432 117.812 -0.380 RESID 136 (Y): HA 4.061 4.061 4.105 -0.044 RESID 136 (Y): CA 61.058 61.058 58.968 2.091 RESID 136 (Y): CB 37.580 37.580 36.880 0.700 RESID 136 (Y): H 8.028 8.028 8.000 0.028 RESID 137 (K): N 122.000 122.000 119.896 2.104 RESID 137 (K): CA 60.299 60.299 59.627 0.672 RESID 137 (K): CB 30.798 30.798 31.697 -0.899 RESID 137 (K): H 7.503 7.503 7.581 -0.078 RESID 138 (E): N 121.833 121.833 119.060 2.773 RESID 138 (E): CA 59.841 59.841 59.205 0.636 RESID 138 (E): CB 27.469 27.469 29.383 -1.914 RESID 138 (E): H 8.752 8.752 7.853 0.899 RESID 139 (A): N 119.592 119.592 122.737 -3.145 RESID 139 (A): HA 3.846 3.846 4.047 -0.201 RESID 139 (A): CA 55.140 55.140 55.244 -0.104 RESID 139 (A): CB 20.255 20.255 18.247 2.008 RESID 139 (A): H 7.682 7.682 7.667 0.015 RESID 140 (L): N 116.268 116.268 119.702 -3.434 RESID 140 (L): CA 58.193 58.193 58.067 0.126 RESID 140 (L): CB 41.095 41.095 40.678 0.417 RESID 140 (L): H 7.175 7.175 7.986 -0.811 RESID 141 (Q): N 117.550 117.550 117.609 -0.059 RESID 141 (Q): HA 3.719 3.719 3.997 -0.278 RESID 141 (Q): CA 59.051 59.051 58.441 0.610 RESID 141 (Q): CB 27.594 27.594 28.486 -0.892 RESID 141 (Q): H 8.322 8.322 7.683 0.639 RESID 142 (M): N 118.520 118.520 120.360 -1.840 RESID 142 (M): HA 4.135 4.135 4.042 0.093 RESID 142 (M): CA 59.051 59.051 58.550 0.501 RESID 142 (M): CB 33.170 33.170 32.360 0.810 RESID 142 (M): H 8.241 8.241 8.026 0.215 RESID 143 (L): N 118.659 118.659 119.216 -0.557 RESID 143 (L): HA 4.292 4.292 3.907 0.385 RESID 143 (L): CA 58.115 58.115 57.671 0.444 RESID 143 (L): CB 41.377 41.377 41.513 -0.136 RESID 143 (L): H 7.932 7.932 8.280 -0.348 RESID 144 (R): N 121.294 121.294 120.014 1.280 RESID 144 (R): HA 4.426 4.426 3.829 0.597 RESID 144 (R): CA 58.989 58.989 59.449 -0.460 RESID 144 (R): CB 28.108 28.108 29.988 -1.879 RESID 144 (R): H 7.968 7.968 7.783 0.185 RESID 145 (D): N 122.553 122.553 117.655 4.898 RESID 145 (D): HA 4.429 4.429 4.476 -0.047 RESID 145 (D): CA 56.578 56.578 56.631 -0.053 RESID 145 (D): CB 39.590 39.590 40.711 -1.121 RESID 145 (D): H 8.868 8.868 7.786 1.082 RESID 146 (A): N 120.102 120.102 119.063 1.039 RESID 146 (A): HA 4.418 4.418 4.311 0.107 RESID 146 (A): CA 52.034 52.034 52.115 -0.081 RESID 146 (A): CB 19.295 19.295 18.884 0.411 RESID 146 (A): H 7.737 7.737 7.737 -0.000 RESID 147 (G): N 105.039 105.039 106.955 -1.916 RESID 147 (G): CA 44.864 44.864 45.570 -0.706 RESID 147 (G): H 7.966 7.966 7.471 0.495 RESID 148 (A): N 124.181 124.181 121.928 2.253 RESID 148 (A): HA 4.689 4.689 4.194 0.495 RESID 148 (A): CA 51.459 51.459 51.752 -0.292 RESID 148 (A): CB 18.479 18.479 20.075 -1.596 RESID 148 (A): H 8.051 8.051 7.175 0.876 RESID 149 (Q): N 122.185 122.185 120.982 1.203 RESID 149 (Q): HA 4.439 4.439 4.334 0.105 RESID 149 (Q): CA 54.955 54.955 55.631 -0.676 RESID 149 (Q): CB 29.421 29.421 30.044 -0.623 RESID 149 (Q): H 7.953 7.953 8.040 -0.087 RESID 150 (V): N 127.399 127.399 125.616 1.783 RESID 150 (V): HA 4.752 4.752 4.579 0.173 RESID 150 (V): CA 61.439 61.439 61.573 -0.134 RESID 150 (V): CB 33.178 33.178 33.684 -0.506 RESID 150 (V): H 8.658 8.658 8.387 0.271 RESID 151 (S): N 120.616 120.616 122.000 -1.384 RESID 151 (S): HA 5.179 5.179 4.858 0.321 RESID 151 (S): CA 56.981 56.981 57.362 -0.381 RESID 151 (S): CB 66.538 66.538 66.314 0.225 RESID 151 (S): H 8.737 8.737 8.257 0.480 RESID 152 (I): N 123.180 123.180 122.879 0.301 RESID 152 (I): HA 5.147 5.147 4.495 0.652 RESID 152 (I): CA 56.518 56.518 60.395 -3.877 RESID 152 (I): CB 37.080 37.080 39.282 -2.202 RESID 152 (I): H 8.672 8.672 8.555 0.117 RESID 153 (M): N 123.477 123.477 129.354 -5.877 RESID 153 (M): HA 3.886 3.886 4.268 -0.382 RESID 153 (M): CA 59.053 59.053 56.647 2.406 RESID 153 (M): CB 34.793 34.793 33.089 1.704 RESID 153 (M): H 8.314 8.314 8.400 -0.086 RESID 154 (T): N 117.621 117.621 116.872 0.749 RESID 154 (T): HA 4.951 4.951 4.698 0.253 RESID 154 (T): CA 60.436 60.436 59.713 0.723 RESID 154 (T): CB 72.370 72.370 71.087 1.283 RESID 154 (T): H 9.630 9.630 7.964 1.666 RESID 155 (Y): N 121.751 121.751 121.709 0.042 RESID 155 (Y): HA 4.099 4.099 4.193 -0.094 RESID 155 (Y): CA 64.439 64.439 61.640 2.799 RESID 155 (Y): CB 39.286 39.286 38.321 0.965 RESID 155 (Y): H 9.769 9.769 8.821 0.948 RESID 156 (D): N 115.555 115.555 118.794 -3.239 RESID 156 (D): HA 4.108 4.108 3.651 0.457 RESID 156 (D): CA 58.260 58.260 57.359 0.901 RESID 156 (D): CB 40.618 40.618 40.344 0.274 RESID 156 (D): H 8.230 8.230 8.134 0.096 RESID 157 (E): N 117.678 117.678 119.486 -1.808 RESID 157 (E): HA 3.870 3.870 3.974 -0.104 RESID 157 (E): CA 60.507 60.507 59.246 1.261 RESID 157 (E): CB 31.048 31.048 29.064 1.984 RESID 157 (E): H 7.470 7.470 7.500 -0.030 RESID 158 (F): N 119.869 119.869 120.014 -0.145 RESID 158 (F): HA 3.829 3.829 3.782 0.047 RESID 158 (F): CA 62.776 62.776 61.442 1.334 RESID 158 (F): CB 39.907 39.907 38.280 1.627 RESID 158 (F): H 8.077 8.077 7.755 0.322 RESID 159 (K): N 118.859 118.859 119.436 -0.577 RESID 159 (K): HA 3.917 3.917 3.762 0.155 RESID 159 (K): CA 59.231 59.231 59.942 -0.711 RESID 159 (K): CB 31.963 31.963 32.275 -0.312 RESID 159 (K): H 8.273 8.273 7.850 0.423 RESID 160 (H): N 115.889 115.889 118.238 -2.349 RESID 160 (H): HA 4.159 4.159 4.282 -0.123 RESID 160 (H): CA 59.981 59.981 59.058 0.923 RESID 160 (H): CB 27.930 27.930 29.420 -1.490 RESID 160 (H): H 7.695 7.695 7.641 0.054 RESID 161 (C): N 118.188 118.188 119.062 -0.874 RESID 161 (C): HA 3.789 3.789 3.188 0.601 RESID 161 (C): CA 63.794 63.794 64.513 -0.719 RESID 161 (C): CB 27.886 27.886 26.724 1.162 RESID 161 (C): H 7.885 7.885 8.064 -0.179 RESID 162 (W): N 122.741 122.741 121.188 1.553 RESID 162 (W): HA 3.764 3.764 3.302 0.462 RESID 162 (W): CA 59.717 59.717 60.362 -0.645 RESID 162 (W): CB 28.593 28.593 28.578 0.014 RESID 162 (W): H 8.040 8.040 8.449 -0.409 RESID 163 (D): N 113.796 113.796 118.252 -4.456 RESID 163 (D): HA 4.126 4.126 4.503 -0.377 RESID 163 (D): CA 56.929 56.929 56.165 0.764 RESID 163 (D): CB 40.535 40.535 41.648 -1.113 RESID 163 (D): H 8.319 8.319 7.492 0.827 RESID 164 (T): N 112.008 112.008 114.451 -2.443 RESID 164 (T): HA 3.803 3.803 4.027 -0.224 RESID 164 (T): CA 65.164 65.164 64.120 1.044 RESID 164 (T): CB 70.171 70.171 69.248 0.923 RESID 164 (T): H 7.494 7.494 7.812 -0.318 RESID 165 (F): N 115.079 115.079 118.767 -3.688 RESID 165 (F): HA 4.535 4.535 4.586 -0.051 RESID 165 (F): CA 57.969 57.969 57.459 0.510 RESID 165 (F): CB 40.368 40.368 39.823 0.545 RESID 165 (F): H 8.235 8.235 7.836 0.399 RESID 166 (V): N 118.432 118.432 119.667 -1.235 RESID 166 (V): HA 4.025 4.025 4.384 -0.359 RESID 166 (V): CA 61.001 61.001 60.100 0.901 RESID 166 (V): CB 31.355 31.355 34.056 -2.701 RESID 166 (V): H 6.838 6.838 6.886 -0.048 RESID 167 (D): N 126.263 126.263 127.635 -1.372 RESID 167 (D): HA 3.848 3.848 4.398 -0.550 RESID 167 (D): CA 51.630 51.630 53.870 -2.240 RESID 167 (D): CB 38.080 38.080 39.035 -0.955 RESID 167 (D): H 8.498 8.498 8.329 0.169 RESID 168 (H): N 119.890 119.890 116.127 3.763 RESID 168 (H): HA 4.346 4.346 4.470 -0.124 RESID 168 (H): CA 56.575 56.575 56.088 0.487 RESID 168 (H): CB 32.462 32.462 30.300 2.162 RESID 168 (H): H 6.977 6.977 7.252 -0.275 RESID 169 (Q): N 119.254 119.254 119.110 0.144 RESID 169 (Q): HA 3.723 3.723 4.060 -0.337 RESID 169 (Q): CA 56.770 56.770 56.984 -0.214 RESID 169 (Q): CB 26.521 26.521 26.673 -0.152 RESID 169 (Q): H 9.126 9.126 7.746 1.380 RESID 170 (G): N 111.911 111.911 106.248 5.663 RESID 170 (G): CA 44.824 44.824 45.237 -0.413 RESID 170 (G): H 11.556 11.556 8.935 2.621 RESID 171 (C): N 123.390 123.390 123.001 0.389 RESID 171 (C): HA 4.716 4.716 4.976 -0.260 RESID 171 (C): CA 57.785 57.785 55.168 2.617 RESID 171 (C): CB 27.904 27.904 27.410 0.494 RESID 171 (C): H 8.044 8.044 8.198 -0.154 RESID 172 (P): HA 4.618 4.618 4.867 -0.249 RESID 172 (P): CA 61.858 61.858 61.790 0.068 RESID 172 (P): CB 32.529 32.529 32.573 -0.044 RESID 173 (F): N 121.101 121.101 120.414 0.687 RESID 173 (F): HA 2.656 2.656 3.030 -0.374 RESID 173 (F): CA 57.541 57.541 59.559 -2.018 RESID 173 (F): CB 38.746 38.746 39.337 -0.591 RESID 173 (F): H 8.842 8.842 8.694 0.148 RESID 174 (Q): N 129.493 129.493 126.560 2.933 RESID 174 (Q): HA 4.317 4.317 4.278 0.039 RESID 174 (Q): CA 50.795 50.795 52.064 -1.269 RESID 174 (Q): CB 29.097 29.097 29.022 0.075 RESID 174 (Q): H 7.250 7.250 7.296 -0.046 RESID 175 (P): HA 2.914 2.914 3.559 -0.645 RESID 175 (P): CA 62.423 62.423 63.129 -0.706 RESID 176 (W): N 118.133 118.133 124.039 -5.906 RESID 176 (W): HA 4.633 4.633 4.812 -0.179 RESID 176 (W): CA 55.162 55.162 54.761 0.401 RESID 176 (W): CB 28.889 28.889 29.833 -0.944 RESID 176 (W): H 5.591 5.591 7.130 -1.540 RESID 177 (D): N 121.814 121.814 121.924 -0.110 RESID 177 (D): HA 4.397 4.397 4.427 -0.030 RESID 177 (D): CA 56.172 56.172 55.826 0.346 RESID 177 (D): CB 40.675 40.675 39.877 0.798 RESID 177 (D): H 8.848 8.848 8.536 0.312 RESID 178 (G): N 111.875 111.875 112.047 -0.172 RESID 178 (G): CA 45.666 45.666 45.300 0.366 RESID 178 (G): H 8.987 8.987 8.543 0.444 RESID 179 (L): N 121.470 121.470 123.377 -1.907 RESID 179 (L): HA 4.488 4.488 4.108 0.380 RESID 179 (L): CA 60.782 60.782 58.095 2.687 RESID 179 (L): CB 42.229 42.229 41.672 0.557 RESID 179 (L): H 7.148 7.148 7.870 -0.722 RESID 180 (D): N 119.476 119.476 119.584 -0.108 RESID 180 (D): HA 4.492 4.492 4.381 0.111 RESID 180 (D): CA 57.939 57.939 56.684 1.255 RESID 180 (D): CB 40.713 40.713 39.391 1.322 RESID 180 (D): H 8.874 8.874 8.494 0.380 RESID 181 (E): N 122.379 122.379 120.268 2.111 RESID 181 (E): HA 4.012 4.012 3.975 0.037 RESID 181 (E): CA 59.969 59.969 59.625 0.344 RESID 181 (E): CB 28.926 28.926 29.474 -0.548 RESID 181 (E): H 8.712 8.712 8.518 0.194 RESID 182 (H): N 118.572 118.572 117.671 0.901 RESID 182 (H): HA 4.754 4.754 4.312 0.442 RESID 182 (H): CA 59.029 59.029 59.789 -0.760 RESID 182 (H): CB 28.848 28.848 29.796 -0.948 RESID 182 (H): H 8.854 8.854 8.580 0.274 RESID 183 (S): N 116.329 116.329 114.443 1.886 RESID 183 (S): HA 4.554 4.554 4.133 0.421 RESID 183 (S): CA 63.604 63.604 62.026 1.577 RESID 183 (S): CB 65.216 65.216 62.696 2.520 RESID 183 (S): H 8.665 8.665 7.974 0.691 RESID 184 (Q): N 122.215 122.215 122.327 -0.112 RESID 184 (Q): HA 4.247 4.247 4.147 0.100 RESID 184 (Q): CA 58.960 58.960 58.728 0.232 RESID 184 (Q): CB 28.935 28.935 28.672 0.263 RESID 184 (Q): H 8.714 8.714 8.207 0.507 RESID 185 (A): N 124.432 124.432 122.921 1.511 RESID 185 (A): HA 4.284 4.284 4.085 0.199 RESID 185 (A): CA 55.469 55.469 54.991 0.478 RESID 185 (A): CB 18.374 18.374 18.091 0.283 RESID 185 (A): H 8.258 8.258 7.623 0.635 RESID 186 (L): N 119.941 119.941 118.454 1.487 RESID 186 (L): HA 4.212 4.212 3.856 0.356 RESID 186 (L): CA 58.216 58.216 57.861 0.354 RESID 186 (L): CB 42.764 42.764 41.492 1.272 RESID 186 (L): H 8.953 8.953 7.918 1.035 RESID 187 (S): N 116.987 116.987 114.196 2.791 RESID 187 (S): HA 4.039 4.039 4.166 -0.127 RESID 187 (S): CA 63.302 63.302 61.734 1.567 RESID 187 (S): CB 62.760 62.760 62.216 0.544 RESID 187 (S): H 8.935 8.935 8.570 0.365 RESID 188 (G): N 110.215 110.215 109.771 0.444 RESID 188 (G): CA 47.154 47.154 46.438 0.716 RESID 188 (G): H 8.228 8.228 7.981 0.247 RESID 189 (R): N 122.994 122.994 122.110 0.884 RESID 189 (R): HA 4.237 4.237 4.032 0.205 RESID 189 (R): CA 59.559 59.559 59.227 0.332 RESID 189 (R): CB 30.395 30.395 30.023 0.373 RESID 189 (R): H 7.838 7.838 7.531 0.307 RESID 190 (L): N 119.765 119.765 119.412 0.353 RESID 190 (L): HA 4.238 4.238 4.148 0.090 RESID 190 (L): CA 58.219 58.219 58.031 0.188 RESID 190 (L): CB 41.242 41.242 41.285 -0.043 RESID 190 (L): H 8.791 8.791 7.903 0.888 RESID 191 (R): N 118.427 118.427 118.106 0.321 RESID 191 (R): HA 4.043 4.043 3.923 0.120 RESID 191 (R): CA 59.782 59.782 58.943 0.839 RESID 191 (R): CB 30.191 30.191 30.186 0.005 RESID 191 (R): H 8.305 8.305 7.992 0.313 RESID 192 (A): N 119.414 119.414 121.615 -2.201 RESID 192 (A): HA 4.217 4.217 4.253 -0.036 RESID 192 (A): CA 54.716 54.716 54.260 0.456 RESID 192 (A): CB 18.165 18.165 18.803 -0.638 RESID 192 (A): H 7.414 7.414 7.647 -0.233 RESID 193 (I): N 118.949 118.949 118.386 0.563 RESID 193 (I): HA 3.770 3.770 4.114 -0.344 RESID 193 (I): CA 64.838 64.838 62.701 2.137 RESID 193 (I): CB 39.446 39.446 39.140 0.306 RESID 193 (I): H 7.896 7.896 7.726 0.170 RESID 194 (L): N 116.435 116.435 119.962 -3.527 RESID 194 (L): HA 4.273 4.273 4.441 -0.168 RESID 194 (L): CA 55.713 55.713 53.688 2.025 RESID 194 (L): CB 40.471 40.471 41.512 -1.041 RESID 194 (L): H 8.296 8.296 8.097 0.199 RESID 195 (Q): N 118.580 118.580 118.396 0.184 RESID 195 (Q): HA 4.335 4.335 3.977 0.358 RESID 195 (Q): CA 56.417 56.417 58.256 -1.839 RESID 195 (Q): CB 28.598 28.598 28.677 -0.079 RESID 195 (Q): H 7.921 7.921 7.968 -0.047 RESID 196 (N): N 118.941 118.941 118.097 0.844 RESID 196 (N): HA 4.702 4.702 4.462 0.240 RESID 196 (N): CA 53.450 53.450 53.828 -0.378 RESID 196 (N): CB 38.825 38.825 38.598 0.227 RESID 196 (N): H 8.078 8.078 8.439 -0.361 RESID 197 (Q): N 120.984 120.984 122.442 -1.458 RESID 197 (Q): HA 4.356 4.356 3.999 0.357 RESID 197 (Q): CA 56.166 56.166 57.247 -1.081 RESID 197 (Q): CB 29.496 29.496 28.244 1.252 RESID 197 (Q): H 8.526 8.526 8.249 0.277 RESID 198 (G): N 109.565 109.565 105.249 4.316 RESID 198 (G): CA 45.384 45.384 45.497 -0.113 RESID 198 (G): H 8.467 8.467 8.693 -0.226 N HA C CA CB H RESID 3 (A): 3.552 -0.194 ----- 0.674 -0.552 0.272 RESID 4 (S): -3.602 0.041 ----- -0.166 0.774 0.344 RESID 5 (P): ----- 0.003 ----- -0.234 0.338 ----- RESID 6 (A): 3.496 -0.005 ----- 0.941 -0.733 0.805 RESID 7 (S): -2.517 0.141 ----- 0.172 0.702 -0.231 RESID 8 (G): 0.293 ----- ----- -0.079 ----- 0.035 RESID 9 (P): ----- 0.141 ----- 0.730 -0.715 ----- RESID 10 (R): 0.371 -0.006 ----- 1.024 -2.885 0.483 RESID 11 (H): ----- 0.527 ----- -0.630 2.519 ----- RESID 12 (L): 5.329 ----- ----- 0.877 2.073 0.704 RESID 13 (M): 4.724 -0.587 ----- -1.417 2.388 0.205 RESID 14 (D): 7.190 -1.081 ----- -0.108 1.078 0.017 RESID 15 (P): ----- -0.079 ----- 0.538 -0.077 ----- RESID 16 (H): 0.206 -0.100 ----- -0.188 0.865 1.242 RESID 17 (I): 2.268 -0.311 ----- -1.506 -0.468 -0.757 RESID 18 (F): -1.185 -0.380 ----- 0.911 0.080 -0.175 RESID 19 (T): -1.799 -0.469 ----- -0.715 -0.181 0.118 RESID 20 (S): -2.658 -0.164 ----- -0.085 0.441 -0.849 RESID 21 (N): -5.507 0.092 ----- 1.700 3.760 -0.275 RESID 22 (F): 1.454 -0.326 ----- -1.064 -0.967 -0.078 RESID 23 (N): -5.188 0.135 ----- -0.351 -2.292 -1.267 RESID 24 (N): -2.433 -0.144 ----- -1.291 -0.749 -1.314 RESID 25 (G): -6.503 ----- ----- -0.547 ----- -0.114 RESID 26 (I): 1.082 -0.336 ----- 2.655 0.624 -0.724 RESID 27 (G): 4.979 ----- ----- 0.037 ----- -0.194 RESID 28 (R): -3.102 ----- ----- -1.438 ----- -1.412 RESID 29 (H): ----- ----- ----- 2.135 -0.189 -0.011 RESID 30 (K): -4.048 -0.004 ----- 2.110 2.075 0.369 RESID 31 (T): 5.800 0.883 ----- 0.397 ----- 1.482 RESID 32 (Y): -1.591 -0.080 ----- 0.007 2.226 -0.056 RESID 33 (L): 0.828 -0.163 ----- 1.278 1.551 0.876 RESID 34 (C): 1.406 -0.368 ----- 1.022 -1.060 0.665 RESID 35 (Y): 3.325 0.645 ----- -0.694 1.336 0.423 RESID 36 (E): -5.858 0.436 ----- -0.180 0.101 0.198 RESID 37 (V): -3.314 0.154 ----- 1.698 1.116 0.014 RESID 38 (E): -1.012 0.158 ----- -0.175 1.554 0.614 RESID 39 (R): 0.128 1.149 ----- -0.664 0.818 0.616 RESID 40 (L): -0.135 0.152 ----- -0.156 -2.795 0.948 RESID 41 (D): 0.498 0.088 ----- -0.467 -0.660 0.370 RESID 42 (N): -0.673 0.055 ----- 0.493 -0.083 0.174 RESID 43 (G): 5.236 ----- ----- -0.120 ----- 0.248 RESID 44 (T): -1.560 0.105 ----- -0.255 1.148 0.240 RESID 45 (S): -3.672 0.116 ----- 0.444 0.761 -0.234 RESID 46 (V): -2.986 0.115 ----- 0.423 1.425 0.043 RESID 47 (K): -1.039 -0.145 ----- 0.926 -0.096 0.285 RESID 48 (M): -1.835 0.891 ----- -2.212 -0.825 0.099 RESID 49 (D): 4.801 -0.136 ----- 0.499 0.198 -0.129 RESID 50 (Q): -0.887 ----- ----- ----- ----- 0.748 RESID 51 (H): ----- 0.400 ----- -1.835 ----- -0.410 RESID 52 (R): -2.847 0.522 ----- -0.307 1.480 -0.071 RESID 53 (G): -1.269 ----- ----- 1.276 ----- 0.169 RESID 54 (F): -2.011 0.429 ----- -0.769 3.777 0.486 RESID 55 (L): -0.883 0.270 ----- 1.289 1.349 0.938 RESID 56 (H): -1.195 0.528 ----- 0.513 -0.959 0.451 RESID 57 (N): -4.205 -0.035 ----- -0.137 -0.175 0.490 RESID 58 (Q): -1.028 -0.108 ----- -0.171 -1.093 0.823 RESID 59 (A): ----- -0.499 ----- 0.741 -1.221 ----- RESID 60 (K): 1.593 -0.140 ----- -0.605 0.895 -0.226 RESID 61 (N): 7.018 0.155 ----- -1.157 1.574 0.288 RESID 62 (L): 7.278 0.102 ----- -0.669 0.336 0.953 RESID 63 (L): 2.488 0.126 ----- -0.165 -0.400 0.263 RESID 64 (C): -2.933 -0.093 ----- -1.720 0.540 -0.602 RESID 65 (G): 0.965 ----- ----- 0.610 ----- -0.054 RESID 66 (F): 1.143 -0.646 ----- -0.510 0.968 0.189 RESID 67 (Y): 2.962 0.108 ----- -1.105 0.213 0.922 RESID 69 (R): -0.067 ----- ----- 2.594 0.523 0.431 RESID 70 (H): 4.681 0.329 ----- 0.636 -0.063 0.379 RESID 71 (A): -5.442 -0.575 ----- 0.756 -0.616 -0.038 RESID 72 (E): 0.950 -0.848 ----- 1.737 -0.631 4.352 RESID 73 (L): -4.779 -0.311 ----- -1.297 -2.196 -1.059 RESID 74 (R): -0.377 ----- ----- -0.291 -1.001 0.134 RESID 75 (F): -0.148 -0.530 ----- 0.915 -0.775 0.325 RESID 76 (L): 0.224 -0.020 ----- 1.029 -2.767 -0.756 RESID 77 (D): -0.392 -0.292 ----- -0.186 -0.914 0.493 RESID 78 (L): 3.465 -0.244 ----- -0.206 0.331 0.139 RESID 79 (V): -1.223 -0.253 ----- 0.995 -0.193 0.064 RESID 80 (P): ----- -0.382 ----- 1.511 -1.275 ----- RESID 81 (S): -1.660 0.007 ----- 0.296 0.854 0.395 RESID 82 (L): 0.205 -0.604 ----- 1.136 -2.022 0.591 RESID 83 (Q): -6.444 -0.112 ----- -0.155 -0.342 -0.042 RESID 84 (L): -2.722 -0.304 ----- -2.072 -3.272 0.717 RESID 85 (D): 2.315 -0.155 ----- -0.695 0.861 -0.002 RESID 86 (P): ----- 0.274 ----- -0.410 -0.080 ----- RESID 87 (A): 3.359 0.306 ----- -1.440 0.500 0.649 RESID 88 (Q): 5.815 0.009 ----- -0.809 -3.024 0.613 RESID 89 (I): -0.387 0.120 ----- 0.789 1.176 -0.372 RESID 90 (Y): 0.348 0.144 ----- -1.151 -0.864 0.443 RESID 91 (R): 0.577 0.363 ----- -1.500 -0.843 0.645 RESID 92 (V): 3.080 0.169 ----- -0.810 0.264 0.747 RESID 93 (T): -1.091 0.627 ----- -1.581 0.635 0.108 RESID 94 (W): -3.710 0.404 ----- -2.772 2.466 -0.078 RESID 95 (F): -0.876 0.641 ----- -0.636 -1.164 0.624 RESID 96 (I): 3.283 0.845 ----- -1.474 4.980 0.683 RESID 97 (S): 5.486 -1.232 ----- 2.266 -0.389 0.685 RESID 98 (W): -7.281 0.145 ----- -1.967 3.150 -1.191 RESID 99 (S): -4.919 ----- ----- 0.046 -0.521 0.360 RESID 100 (P): ----- ----- ----- -1.168 2.507 ----- RESID 101 (C): 3.693 ----- ----- 2.063 0.854 0.635 RESID 102 (F): -7.258 ----- ----- 1.422 0.863 0.629 RESID 103 (S): -4.521 -0.415 ----- 1.652 -2.609 1.832 RESID 104 (W): -4.985 -0.966 ----- 0.546 -1.483 -0.775 RESID 105 (G): -2.117 ----- ----- -0.887 ----- -1.459 RESID 106 (C): -0.864 -0.916 ----- 4.926 2.620 -0.680 RESID 107 (A): -2.030 -0.303 ----- 1.940 0.300 0.300 RESID 108 (G): -3.358 ----- ----- -0.337 ----- -0.142 RESID 109 (E): 1.220 0.123 ----- 0.349 1.460 0.101 RESID 110 (V): 1.216 -0.072 ----- 1.381 -0.395 1.334 RESID 111 (R): -0.685 -0.064 ----- 0.266 -0.839 0.344 RESID 112 (A): -1.035 0.121 ----- 0.334 -0.083 -0.122 RESID 113 (F): 1.182 0.184 ----- -0.118 0.243 0.337 RESID 114 (L): -0.024 0.111 ----- -0.394 -1.101 0.853 RESID 115 (Q): 1.747 0.160 ----- -0.064 0.145 -0.212 RESID 116 (E): -1.743 0.008 ----- 0.311 -0.409 -0.073 RESID 117 (N): 1.656 0.159 ----- -0.659 0.056 -0.602 RESID 118 (T): -2.708 0.388 ----- -1.109 0.737 0.382 RESID 119 (H): 3.577 -0.394 ----- 0.948 1.317 0.938 RESID 120 (V): 1.362 -0.081 ----- 2.128 -1.760 -0.145 RESID 121 (R): 0.394 0.352 ----- -1.232 -0.463 0.460 RESID 122 (L): -1.706 0.491 ----- -0.104 3.371 0.598 RESID 123 (R): 1.272 0.339 ----- -0.306 0.453 0.873 RESID 124 (I): 0.013 0.308 ----- 0.382 0.816 0.516 RESID 125 (F): 0.617 -0.282 ----- 0.302 -0.580 1.309 RESID 126 (A): -3.125 0.751 ----- -1.740 0.725 0.597 RESID 127 (A): -2.350 0.269 ----- 1.880 -0.202 -0.045 RESID 128 (R): -9.495 ----- ----- -0.450 3.917 -0.684 RESID 129 (I): -2.465 0.024 ----- -0.022 1.084 -0.015 RESID 130 (Y): 1.371 0.848 ----- -0.661 -2.500 0.119 RESID 131 (D): 0.598 -1.304 ----- 1.292 -2.994 0.342 RESID 132 (Y): -1.775 -0.727 ----- 0.212 -0.660 -2.464 RESID 133 (D): -0.329 ----- ----- -1.860 -0.636 -0.641 RESID 134 (P): ----- -0.495 ----- 0.176 0.697 ----- RESID 135 (L): -1.708 0.600 ----- -2.831 -2.119 0.919 RESID 136 (Y): -0.380 -0.044 ----- 2.091 0.700 0.028 RESID 137 (K): 2.104 ----- ----- 0.672 -0.899 -0.078 RESID 138 (E): 2.773 ----- ----- 0.636 -1.914 0.899 RESID 139 (A): -3.145 -0.201 ----- -0.104 2.008 0.015 RESID 140 (L): -3.434 ----- ----- 0.126 0.417 -0.811 RESID 141 (Q): -0.059 -0.278 ----- 0.610 -0.892 0.639 RESID 142 (M): -1.840 0.093 ----- 0.501 0.810 0.215 RESID 143 (L): -0.557 0.385 ----- 0.444 -0.136 -0.348 RESID 144 (R): 1.280 0.597 ----- -0.460 -1.879 0.185 RESID 145 (D): 4.898 -0.047 ----- -0.053 -1.121 1.082 RESID 146 (A): 1.039 0.107 ----- -0.081 0.411 -0.000 RESID 147 (G): -1.916 ----- ----- -0.706 ----- 0.495 RESID 148 (A): 2.253 0.495 ----- -0.292 -1.596 0.876 RESID 149 (Q): 1.203 0.105 ----- -0.676 -0.623 -0.087 RESID 150 (V): 1.783 0.173 ----- -0.134 -0.506 0.271 RESID 151 (S): -1.384 0.321 ----- -0.381 0.225 0.480 RESID 152 (I): 0.301 0.652 ----- -3.877 -2.202 0.117 RESID 153 (M): -5.877 -0.382 ----- 2.406 1.704 -0.086 RESID 154 (T): 0.749 0.253 ----- 0.723 1.283 1.666 RESID 155 (Y): 0.042 -0.094 ----- 2.799 0.965 0.948 RESID 156 (D): -3.239 0.457 ----- 0.901 0.274 0.096 RESID 157 (E): -1.808 -0.104 ----- 1.261 1.984 -0.030 RESID 158 (F): -0.145 0.047 ----- 1.334 1.627 0.322 RESID 159 (K): -0.577 0.155 ----- -0.711 -0.312 0.423 RESID 160 (H): -2.349 -0.123 ----- 0.923 -1.490 0.054 RESID 161 (C): -0.874 0.601 ----- -0.719 1.162 -0.179 RESID 162 (W): 1.553 0.462 ----- -0.645 0.014 -0.409 RESID 163 (D): -4.456 -0.377 ----- 0.764 -1.113 0.827 RESID 164 (T): -2.443 -0.224 ----- 1.044 0.923 -0.318 RESID 165 (F): -3.688 -0.051 ----- 0.510 0.545 0.399 RESID 166 (V): -1.235 -0.359 ----- 0.901 -2.701 -0.048 RESID 167 (D): -1.372 -0.550 ----- -2.240 -0.955 0.169 RESID 168 (H): 3.763 -0.124 ----- 0.487 2.162 -0.275 RESID 169 (Q): 0.144 -0.337 ----- -0.214 -0.152 1.380 RESID 170 (G): 5.663 ----- ----- -0.413 ----- 2.621 RESID 171 (C): 0.389 -0.260 ----- 2.617 0.494 -0.154 RESID 172 (P): ----- -0.249 ----- 0.068 -0.044 ----- RESID 173 (F): 0.687 -0.374 ----- -2.018 -0.591 0.148 RESID 174 (Q): 2.933 0.039 ----- -1.269 0.075 -0.046 RESID 175 (P): ----- -0.645 ----- -0.706 ----- ----- RESID 176 (W): -5.906 -0.179 ----- 0.401 -0.944 -1.540 RESID 177 (D): -0.110 -0.030 ----- 0.346 0.798 0.312 RESID 178 (G): -0.172 ----- ----- 0.366 ----- 0.444 RESID 179 (L): -1.907 0.380 ----- 2.687 0.557 -0.722 RESID 180 (D): -0.108 0.111 ----- 1.255 1.322 0.380 RESID 181 (E): 2.111 0.037 ----- 0.344 -0.548 0.194 RESID 182 (H): 0.901 0.442 ----- -0.760 -0.948 0.274 RESID 183 (S): 1.886 0.421 ----- 1.577 2.520 0.691 RESID 184 (Q): -0.112 0.100 ----- 0.232 0.263 0.507 RESID 185 (A): 1.511 0.199 ----- 0.478 0.283 0.635 RESID 186 (L): 1.487 0.356 ----- 0.354 1.272 1.035 RESID 187 (S): 2.791 -0.127 ----- 1.567 0.544 0.365 RESID 188 (G): 0.444 ----- ----- 0.716 ----- 0.247 RESID 189 (R): 0.884 0.205 ----- 0.332 0.373 0.307 RESID 190 (L): 0.353 0.090 ----- 0.188 -0.043 0.888 RESID 191 (R): 0.321 0.120 ----- 0.839 0.005 0.313 RESID 192 (A): -2.201 -0.036 ----- 0.456 -0.638 -0.233 RESID 193 (I): 0.563 -0.344 ----- 2.137 0.306 0.170 RESID 194 (L): -3.527 -0.168 ----- 2.025 -1.041 0.199 RESID 195 (Q): 0.184 0.358 ----- -1.839 -0.079 -0.047 RESID 196 (N): 0.844 0.240 ----- -0.378 0.227 -0.361 RESID 197 (Q): -1.458 0.357 ----- -1.081 1.252 0.277 RESID 198 (G): 4.316 ----- ----- -0.113 ----- -0.226 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 182 Average Difference: 0.249 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 193 Average Difference: -0.042 +/- 0.393 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: 1.204 ppm Count: 195 Average Difference: -0.124 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 178 Average Difference: -0.122 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 184 Average Difference: -0.220 +/- 0.699 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.056 0.318 RESID 2 (E): CA 56.348 56.348 56.607 -0.259 RESID 2 (E): CB 30.453 30.453 30.221 0.232 RESID 3 (A): N 125.932 125.932 126.742 -0.810 RESID 3 (A): HA 4.350 4.350 4.392 -0.042 RESID 3 (A): CA 52.407 52.407 52.599 -0.192 RESID 3 (A): CB 19.580 19.580 19.746 -0.166 RESID 3 (A): H 8.526 8.526 8.377 0.149 RESID 4 (S): N 116.729 116.729 113.559 3.170 RESID 4 (S): HA 4.766 4.766 4.690 0.076 RESID 4 (S): CA 56.283 56.283 57.028 -0.745 RESID 4 (S): CB 63.278 63.278 63.078 0.200 RESID 4 (S): H 8.397 8.397 7.949 0.448 RESID 5 (P): HA 4.446 4.446 4.212 0.234 RESID 5 (P): CA 63.306 63.306 63.629 -0.323 RESID 5 (P): CB 32.097 32.097 31.753 0.344 RESID 6 (A): N 124.236 124.236 120.510 3.726 RESID 6 (A): HA 4.333 4.333 4.062 0.271 RESID 6 (A): CA 52.563 52.563 52.120 0.443 RESID 6 (A): CB 19.334 19.334 18.413 0.921 RESID 6 (A): H 8.411 8.411 8.306 0.105 RESID 7 (S): N 114.497 114.497 118.228 -3.731 RESID 7 (S): HA 4.475 4.475 4.337 0.138 RESID 7 (S): CA 58.258 58.258 59.184 -0.926 RESID 7 (S): CB 64.174 64.174 63.838 0.336 RESID 7 (S): H 8.195 8.195 8.276 -0.081 RESID 8 (G): N 110.497 110.497 108.839 1.658 RESID 8 (G): CA 44.846 44.846 43.865 0.981 RESID 8 (G): H 8.226 8.226 7.866 0.360 RESID 9 (P): HA 4.449 4.449 4.485 -0.036 RESID 9 (P): CA 63.434 63.434 62.568 0.866 RESID 9 (P): CB 32.193 32.193 32.500 -0.307 RESID 10 (R): N 120.534 120.534 125.780 -5.246 RESID 10 (R): HA 4.341 4.341 4.402 -0.061 RESID 10 (R): CA 56.016 56.016 55.465 0.550 RESID 10 (R): CB 30.809 30.809 30.387 0.422 RESID 10 (R): H 8.469 8.469 8.404 0.065 RESID 11 (H): HA 4.825 4.825 4.290 0.535 RESID 11 (H): CA 55.461 55.461 56.544 -1.083 RESID 11 (H): CB 30.191 30.191 30.217 -0.026 RESID 12 (L): N 122.284 122.284 123.325 -1.041 RESID 12 (L): CA 53.609 53.609 53.117 0.492 RESID 12 (L): CB 45.030 45.030 43.038 1.992 RESID 12 (L): H 8.250 8.250 7.959 0.291 RESID 13 (M): N 121.493 121.493 117.040 4.453 RESID 13 (M): HA 4.038 4.038 4.546 -0.508 RESID 13 (M): CA 54.449 54.449 55.185 -0.736 RESID 13 (M): CB 35.015 35.015 33.013 2.002 RESID 13 (M): H 8.955 8.955 7.942 1.012 RESID 14 (D): N 127.113 127.113 119.005 8.108 RESID 14 (D): HA 4.100 4.100 4.822 -0.722 RESID 14 (D): CA 52.456 52.456 52.362 0.094 RESID 14 (D): CB 42.510 42.510 40.315 2.195 RESID 14 (D): H 8.514 8.514 8.698 -0.184 RESID 15 (P): HA 3.853 3.853 3.943 -0.090 RESID 15 (P): CA 66.654 66.654 65.394 1.260 RESID 15 (P): CB 31.651 31.651 31.964 -0.313 RESID 16 (H): N 115.776 115.776 116.440 -0.664 RESID 16 (H): HA 4.278 4.278 4.392 -0.114 RESID 16 (H): CA 58.918 58.918 59.926 -1.008 RESID 16 (H): CB 29.208 29.208 30.164 -0.956 RESID 16 (H): H 8.591 8.591 8.090 0.501 RESID 17 (I): N 122.675 122.675 118.563 4.112 RESID 17 (I): HA 3.484 3.484 3.707 -0.223 RESID 17 (I): CA 63.226 63.226 64.116 -0.890 RESID 17 (I): CB 36.097 36.097 37.093 -0.996 RESID 17 (I): H 7.558 7.558 7.885 -0.327 RESID 18 (F): N 120.513 120.513 121.693 -1.180 RESID 18 (F): HA 4.003 4.003 4.224 -0.221 RESID 18 (F): CA 62.804 62.804 62.310 0.494 RESID 18 (F): CB 39.640 39.640 39.776 -0.136 RESID 18 (F): H 7.831 7.831 7.673 0.158 RESID 19 (T): N 114.555 114.555 115.140 -0.585 RESID 19 (T): HA 3.657 3.657 3.977 -0.320 RESID 19 (T): CA 66.485 66.485 66.035 0.450 RESID 19 (T): CB 68.345 68.345 68.745 -0.399 RESID 19 (T): H 9.036 9.036 8.025 1.011 RESID 20 (S): N 113.030 113.030 116.403 -3.373 RESID 20 (S): HA 4.062 4.062 4.469 -0.407 RESID 20 (S): CA 60.610 60.610 60.745 -0.135 RESID 20 (S): CB 63.843 63.843 62.995 0.848 RESID 20 (S): H 7.809 7.809 7.974 -0.165 RESID 21 (N): N 115.629 115.629 120.391 -4.762 RESID 21 (N): HA 4.411 4.411 4.379 0.032 RESID 21 (N): CA 56.989 56.989 55.453 1.536 RESID 21 (N): CB 41.580 41.580 38.456 3.124 RESID 21 (N): H 7.362 7.362 8.047 -0.685 RESID 22 (F): N 117.773 117.773 113.495 4.278 RESID 22 (F): HA 4.273 4.273 4.707 -0.434 RESID 22 (F): CA 56.460 56.460 57.215 -0.756 RESID 22 (F): CB 37.830 37.830 39.332 -1.502 RESID 22 (F): H 8.296 8.296 7.582 0.714 RESID 23 (N): N 115.026 115.026 118.918 -3.892 RESID 23 (N): HA 4.529 4.529 4.502 0.027 RESID 23 (N): CA 53.642 53.642 54.003 -0.361 RESID 23 (N): CB 36.623 36.623 38.903 -2.280 RESID 23 (N): H 6.097 6.097 7.801 -1.704 RESID 24 (N): N 122.900 122.900 115.974 6.926 RESID 24 (N): HA 4.433 4.433 4.467 -0.034 RESID 24 (N): CA 53.273 53.273 54.045 -0.772 RESID 24 (N): CB 37.892 37.892 38.358 -0.466 RESID 24 (N): H 7.083 7.083 7.646 -0.563 RESID 25 (G): N 105.587 105.587 108.082 -2.495 RESID 25 (G): CA 44.865 44.865 45.647 -0.782 RESID 25 (G): H 8.520 8.520 8.330 0.190 RESID 26 (I): N 120.182 120.182 120.033 0.149 RESID 26 (I): HA 4.174 4.174 4.179 -0.005 RESID 26 (I): CA 60.443 60.443 58.467 1.976 RESID 26 (I): CB 40.515 40.515 40.794 -0.279 RESID 26 (I): H 6.944 6.944 7.698 -0.754 RESID 27 (G): N 111.665 111.665 106.529 5.136 RESID 27 (G): CA 45.319 45.319 45.034 0.285 RESID 27 (G): H 8.457 8.457 8.320 0.137 RESID 28 (R): N 117.565 117.565 119.042 -1.477 RESID 28 (R): CA 53.565 53.565 54.586 -1.021 RESID 28 (R): H 6.741 6.741 7.799 -1.058 RESID 29 (H): CA 58.003 58.003 56.785 1.218 RESID 29 (H): CB 29.044 29.044 29.324 -0.280 RESID 29 (H): H 8.636 8.636 8.407 0.229 RESID 30 (K): N 119.344 119.344 124.157 -4.813 RESID 30 (K): HA 4.421 4.421 4.328 0.093 RESID 30 (K): CA 56.864 56.864 56.180 0.684 RESID 30 (K): CB 35.191 35.191 33.316 1.875 RESID 30 (K): H 7.870 7.870 7.729 0.141 RESID 31 (T): N 118.233 118.233 112.613 5.620 RESID 31 (T): HA 4.125 4.125 3.694 0.431 RESID 31 (T): CA 63.175 63.175 62.656 0.519 RESID 31 (T): H 8.436 8.436 7.106 1.330 RESID 32 (Y): N 124.026 124.026 120.133 3.893 RESID 32 (Y): HA 4.936 4.936 4.724 0.212 RESID 32 (Y): CA 57.501 57.501 57.625 -0.124 RESID 32 (Y): CB 44.404 44.404 43.506 0.898 RESID 32 (Y): H 8.244 8.244 8.506 -0.262 RESID 33 (L): N 125.428 125.428 123.297 2.131 RESID 33 (L): HA 5.079 5.079 5.518 -0.439 RESID 33 (L): CA 54.838 54.838 53.330 1.508 RESID 33 (L): CB 46.984 46.984 45.885 1.099 RESID 33 (L): H 9.232 9.232 8.307 0.925 RESID 34 (C): N 125.975 125.975 125.126 0.849 RESID 34 (C): HA 5.006 5.006 5.016 -0.010 RESID 34 (C): CA 57.145 57.145 56.193 0.952 RESID 34 (C): CB 28.302 28.302 27.317 0.985 RESID 34 (C): H 9.640 9.640 9.033 0.607 RESID 35 (Y): N 121.183 121.183 123.034 -1.851 RESID 35 (Y): HA 6.488 6.488 5.639 0.849 RESID 35 (Y): CA 54.782 54.782 55.005 -0.223 RESID 35 (Y): CB 43.090 43.090 40.757 2.333 RESID 35 (Y): H 9.094 9.094 8.702 0.392 RESID 36 (E): N 115.538 115.538 121.718 -6.180 RESID 36 (E): HA 5.435 5.435 4.797 0.638 RESID 36 (E): CA 55.391 55.391 54.983 0.408 RESID 36 (E): CB 34.544 34.544 34.582 -0.038 RESID 36 (E): H 8.977 8.977 8.536 0.441 RESID 37 (V): N 121.600 121.600 121.484 0.116 RESID 37 (V): HA 5.159 5.159 4.879 0.280 RESID 37 (V): CA 62.048 62.048 61.554 0.494 RESID 37 (V): CB 35.070 35.070 34.664 0.406 RESID 37 (V): H 9.271 9.271 9.048 0.223 RESID 38 (E): N 125.227 125.227 125.386 -0.159 RESID 38 (E): HA 5.218 5.218 5.155 0.063 RESID 38 (E): CA 54.252 54.252 54.464 -0.212 RESID 38 (E): CB 34.927 34.927 33.421 1.506 RESID 38 (E): H 9.114 9.114 8.513 0.601 RESID 39 (R): N 124.872 124.872 125.075 -0.203 RESID 39 (R): HA 5.365 5.365 3.983 1.381 RESID 39 (R): CA 55.247 55.247 55.669 -0.422 RESID 39 (R): CB 32.565 32.565 31.323 1.242 RESID 39 (R): H 9.215 9.215 8.210 1.005 RESID 40 (L): N 126.510 126.510 128.049 -1.539 RESID 40 (L): HA 4.753 4.753 4.297 0.456 RESID 40 (L): CA 54.323 54.323 54.980 -0.657 RESID 40 (L): CB 40.843 40.843 42.810 -1.967 RESID 40 (L): H 8.659 8.659 7.618 1.041 RESID 41 (D): N 124.410 124.410 124.361 0.049 RESID 41 (D): HA 4.793 4.793 4.799 -0.006 RESID 41 (D): CA 53.218 53.218 53.667 -0.449 RESID 41 (D): CB 41.733 41.733 42.964 -1.231 RESID 41 (D): H 8.575 8.575 8.099 0.476 RESID 42 (N): N 123.319 123.319 122.911 0.408 RESID 42 (N): HA 4.420 4.420 4.343 0.077 RESID 42 (N): CA 54.173 54.173 53.196 0.977 RESID 42 (N): CB 37.847 37.847 38.062 -0.215 RESID 42 (N): H 9.048 9.048 8.918 0.130 RESID 43 (G): N 106.044 106.044 102.811 3.233 RESID 43 (G): CA 45.394 45.394 45.675 -0.280 RESID 43 (G): H 8.548 8.548 8.190 0.358 RESID 44 (T): N 115.893 115.893 120.724 -4.831 RESID 44 (T): HA 4.524 4.524 4.224 0.300 RESID 44 (T): CA 61.285 61.285 63.190 -1.905 RESID 44 (T): CB 70.572 70.572 69.014 1.558 RESID 44 (T): H 7.833 7.833 7.673 0.160 RESID 45 (S): N 119.589 119.589 123.863 -4.274 RESID 45 (S): HA 4.804 4.804 4.956 -0.152 RESID 45 (S): CA 58.080 58.080 57.085 0.995 RESID 45 (S): CB 64.265 64.265 63.721 0.544 RESID 45 (S): H 8.590 8.590 8.629 -0.039 RESID 46 (V): N 125.827 125.827 122.063 3.764 RESID 46 (V): HA 4.293 4.293 4.389 -0.096 RESID 46 (V): CA 61.843 61.843 60.664 1.179 RESID 46 (V): CB 33.517 33.517 31.912 1.605 RESID 46 (V): H 9.034 9.034 8.124 0.910 RESID 47 (K): N 126.528 126.528 129.195 -2.667 RESID 47 (K): HA 4.285 4.285 4.604 -0.319 RESID 47 (K): CA 57.665 57.665 56.040 1.625 RESID 47 (K): CB 32.792 32.792 33.147 -0.355 RESID 47 (K): H 8.738 8.738 8.445 0.293 RESID 48 (M): N 122.645 122.645 125.987 -3.342 RESID 48 (M): HA 5.195 5.195 4.583 0.612 RESID 48 (M): CA 54.747 54.747 55.850 -1.103 RESID 48 (M): CB 32.379 32.379 33.454 -1.075 RESID 48 (M): H 8.334 8.334 8.252 0.082 RESID 49 (D): N 123.713 123.713 122.571 1.142 RESID 49 (D): HA 4.424 4.424 4.488 -0.064 RESID 49 (D): CA 56.610 56.610 56.755 -0.145 RESID 49 (D): CB 41.034 41.034 41.494 -0.460 RESID 49 (D): H 8.575 8.575 8.566 0.009 RESID 50 (Q): N 117.540 117.540 119.149 -1.609 RESID 50 (Q): H 9.110 9.110 8.508 0.602 RESID 51 (H): HA 5.151 5.151 4.793 0.358 RESID 51 (H): CA 54.834 54.834 56.188 -1.353 RESID 51 (H): H 8.031 8.031 8.402 -0.371 RESID 52 (R): N 117.888 117.888 117.614 0.274 RESID 52 (R): HA 5.237 5.237 4.334 0.903 RESID 52 (R): CA 55.055 55.055 54.298 0.757 RESID 52 (R): CB 33.054 33.054 33.014 0.041 RESID 52 (R): H 7.685 7.685 7.381 0.304 RESID 53 (G): N 108.573 108.573 106.298 2.275 RESID 53 (G): CA 45.708 45.708 45.681 0.027 RESID 53 (G): H 7.529 7.529 7.369 0.160 RESID 54 (F): N 113.146 113.146 116.717 -3.571 RESID 54 (F): HA 5.995 5.995 5.545 0.450 RESID 54 (F): CA 55.856 55.856 56.280 -0.424 RESID 54 (F): CB 44.363 44.363 42.420 1.943 RESID 54 (F): H 8.287 8.287 7.706 0.581 RESID 55 (L): N 119.389 119.389 124.118 -4.729 RESID 55 (L): HA 4.695 4.695 4.519 0.176 RESID 55 (L): CA 53.712 53.712 53.304 0.408 RESID 55 (L): CB 46.628 46.628 45.357 1.271 RESID 55 (L): H 9.452 9.452 8.958 0.494 RESID 56 (H): N 114.176 114.176 119.817 -5.641 RESID 56 (H): HA 5.439 5.439 4.550 0.889 RESID 56 (H): CA 53.465 53.465 52.765 0.700 RESID 56 (H): CB 31.467 31.467 30.756 0.711 RESID 56 (H): H 7.709 7.709 7.602 0.107 RESID 57 (N): N 116.522 116.522 118.564 -2.042 RESID 57 (N): HA 4.415 4.415 4.422 -0.007 RESID 57 (N): CA 54.184 54.184 55.046 -0.862 RESID 57 (N): CB 38.662 38.662 39.133 -0.471 RESID 57 (N): H 8.684 8.684 8.002 0.682 RESID 58 (Q): N 122.850 122.850 122.775 0.075 RESID 58 (Q): HA 4.389 4.389 4.379 0.010 RESID 58 (Q): CA 54.853 54.853 55.663 -0.810 RESID 58 (Q): CB 30.382 30.382 30.089 0.293 RESID 58 (Q): H 9.099 9.099 8.547 0.552 RESID 59 (A): HA 4.300 4.300 4.521 -0.221 RESID 59 (A): CA 52.504 52.504 52.117 0.387 RESID 59 (A): CB 19.421 19.421 18.542 0.879 RESID 60 (K): N 119.998 119.998 120.436 -0.438 RESID 60 (K): HA 3.776 3.776 4.183 -0.407 RESID 60 (K): CA 56.301 56.301 57.298 -0.997 RESID 60 (K): CB 32.816 32.816 32.345 0.471 RESID 60 (K): H 8.344 8.344 8.500 -0.156 RESID 61 (N): N 119.688 119.688 115.033 4.655 RESID 61 (N): HA 4.455 4.455 4.532 -0.077 RESID 61 (N): CA 52.904 52.904 53.958 -1.054 RESID 61 (N): CB 38.537 38.537 36.774 1.763 RESID 61 (N): H 8.643 8.643 8.477 0.166 RESID 62 (L): N 124.761 124.761 119.510 5.251 RESID 62 (L): HA 3.934 3.934 4.286 -0.352 RESID 62 (L): CA 57.245 57.245 57.443 -0.198 RESID 62 (L): CB 40.943 40.943 42.157 -1.214 RESID 62 (L): H 8.873 8.873 7.882 0.991 RESID 63 (L): N 120.312 120.312 116.868 3.444 RESID 63 (L): HA 4.199 4.199 4.437 -0.238 RESID 63 (L): CA 57.077 57.077 56.759 0.318 RESID 63 (L): CB 41.257 41.257 41.350 -0.093 RESID 63 (L): H 8.145 8.145 8.200 -0.055 RESID 64 (C): N 113.898 113.898 119.465 -5.567 RESID 64 (C): HA 4.171 4.171 4.545 -0.374 RESID 64 (C): CA 57.784 57.784 60.492 -2.708 RESID 64 (C): CB 28.718 28.718 27.517 1.201 RESID 64 (C): H 7.376 7.376 8.395 -1.019 RESID 65 (G): N 108.894 108.894 106.977 1.917 RESID 65 (G): CA 45.983 45.983 46.169 -0.186 RESID 65 (G): H 7.789 7.789 8.203 -0.414 RESID 66 (F): N 118.711 118.711 117.001 1.710 RESID 66 (F): HA 3.917 3.917 4.757 -0.840 RESID 66 (F): CA 55.940 55.940 57.088 -1.148 RESID 66 (F): CB 40.268 40.268 39.515 0.753 RESID 66 (F): H 7.699 7.699 7.416 0.283 RESID 67 (Y): N 124.623 124.623 122.286 2.337 RESID 67 (Y): HA 4.300 4.300 4.212 0.088 RESID 67 (Y): CA 58.764 58.764 58.939 -0.175 RESID 67 (Y): CB 38.153 38.153 38.912 -0.759 RESID 67 (Y): H 8.568 8.568 7.783 0.785 RESID 69 (R): N 121.427 121.427 123.254 -1.827 RESID 69 (R): CA 57.057 57.057 54.797 2.260 RESID 69 (R): CB 32.296 32.296 33.267 -0.971 RESID 69 (R): H 8.313 8.313 7.745 0.568 RESID 70 (H): N 128.351 128.351 121.477 6.874 RESID 70 (H): HA 4.782 4.782 4.598 0.184 RESID 70 (H): CA 56.716 56.716 55.766 0.950 RESID 70 (H): CB 31.776 31.776 30.262 1.514 RESID 70 (H): H 9.182 9.182 7.975 1.207 RESID 71 (A): N 125.649 125.649 125.055 0.594 RESID 71 (A): HA 3.357 3.357 3.935 -0.578 RESID 71 (A): CA 55.782 55.782 55.205 0.577 RESID 71 (A): CB 18.010 18.010 18.803 -0.793 RESID 71 (A): H 8.968 8.968 8.753 0.215 RESID 72 (E): N 119.941 119.941 119.420 0.521 RESID 72 (E): HA 2.977 2.977 3.706 -0.729 RESID 72 (E): CA 60.956 60.956 59.453 1.503 RESID 72 (E): CB 28.006 28.006 28.994 -0.987 RESID 72 (E): H 12.692 12.692 8.424 4.268 RESID 73 (L): N 114.882 114.882 119.686 -4.804 RESID 73 (L): HA 3.585 3.585 3.913 -0.328 RESID 73 (L): CA 56.661 56.661 58.559 -1.898 RESID 73 (L): CB 39.245 39.245 41.298 -2.053 RESID 73 (L): H 6.637 6.637 8.321 -1.684 RESID 74 (R): N 117.799 117.799 118.334 -0.535 RESID 74 (R): CA 59.042 59.042 58.862 0.180 RESID 74 (R): CB 29.175 29.175 29.559 -0.384 RESID 74 (R): H 7.556 7.556 7.451 0.105 RESID 75 (F): N 119.783 119.783 120.304 -0.521 RESID 75 (F): HA 3.561 3.561 4.028 -0.467 RESID 75 (F): CA 61.674 61.674 60.656 1.018 RESID 75 (F): CB 38.038 38.038 38.653 -0.615 RESID 75 (F): H 8.233 8.233 8.102 0.131 RESID 76 (L): N 119.526 119.526 118.938 0.588 RESID 76 (L): HA 3.558 3.558 3.426 0.132 RESID 76 (L): CA 58.039 58.039 57.177 0.862 RESID 76 (L): CB 39.016 39.016 41.560 -2.544 RESID 76 (L): H 7.629 7.629 8.303 -0.674 RESID 77 (D): N 118.215 118.215 119.109 -0.894 RESID 77 (D): HA 4.158 4.158 4.382 -0.224 RESID 77 (D): CA 56.400 56.400 56.662 -0.262 RESID 77 (D): CB 40.368 40.368 41.295 -0.927 RESID 77 (D): H 8.190 8.190 7.905 0.285 RESID 78 (L): N 117.496 117.496 114.864 2.632 RESID 78 (L): HA 4.290 4.290 4.522 -0.232 RESID 78 (L): CA 54.985 54.985 55.308 -0.323 RESID 78 (L): CB 42.401 42.401 41.988 0.413 RESID 78 (L): H 7.252 7.252 7.264 -0.012 RESID 79 (V): N 120.915 120.915 121.648 -0.733 RESID 79 (V): HA 3.223 3.223 3.365 -0.142 RESID 79 (V): CA 68.528 68.528 67.511 1.017 RESID 79 (V): CB 29.120 29.120 28.830 0.290 RESID 79 (V): H 7.179 7.179 7.199 -0.020 RESID 80 (P): HA 3.975 3.975 4.449 -0.474 RESID 80 (P): CA 66.787 66.787 65.302 1.485 RESID 80 (P): CB 29.808 29.808 31.056 -1.248 RESID 81 (S): N 112.727 112.727 114.035 -1.308 RESID 81 (S): HA 4.314 4.314 4.306 0.008 RESID 81 (S): CA 60.618 60.618 59.705 0.913 RESID 81 (S): CB 63.450 63.450 62.614 0.836 RESID 81 (S): H 7.828 7.828 7.381 0.447 RESID 82 (L): N 120.918 120.918 121.857 -0.939 RESID 82 (L): HA 3.874 3.874 4.304 -0.430 RESID 82 (L): CA 55.492 55.492 54.569 0.923 RESID 82 (L): CB 40.211 40.211 41.512 -1.301 RESID 82 (L): H 7.912 7.912 7.304 0.608 RESID 83 (Q): N 111.397 111.397 117.020 -5.623 RESID 83 (Q): HA 3.808 3.808 3.911 -0.103 RESID 83 (Q): CA 56.166 56.166 56.094 0.072 RESID 83 (Q): CB 26.668 26.668 26.679 -0.011 RESID 83 (Q): H 7.458 7.458 7.402 0.056 RESID 84 (L): N 118.520 118.520 119.734 -1.214 RESID 84 (L): HA 3.719 3.719 4.066 -0.347 RESID 84 (L): CA 54.742 54.742 56.432 -1.690 RESID 84 (L): CB 39.245 39.245 42.383 -3.138 RESID 84 (L): H 8.736 8.736 8.043 0.693 RESID 85 (D): N 126.187 126.187 121.538 4.649 RESID 85 (D): HA 4.883 4.883 5.095 -0.212 RESID 85 (D): CA 51.346 51.346 51.959 -0.613 RESID 85 (D): CB 42.948 42.948 41.709 1.239 RESID 85 (D): H 8.415 8.415 8.294 0.121 RESID 86 (P): HA 3.928 3.928 4.215 -0.287 RESID 86 (P): CA 63.638 63.638 64.089 -0.451 RESID 86 (P): CB 31.286 31.286 31.561 -0.275 RESID 87 (A): N 121.030 121.030 120.240 0.790 RESID 87 (A): HA 4.418 4.418 4.177 0.241 RESID 87 (A): CA 52.172 52.172 54.039 -1.867 RESID 87 (A): CB 19.348 19.348 18.834 0.514 RESID 87 (A): H 8.504 8.504 8.044 0.460 RESID 88 (Q): N 119.601 119.601 114.969 4.632 RESID 88 (Q): HA 4.522 4.522 4.626 -0.104 RESID 88 (Q): CA 53.434 53.434 53.449 -0.015 RESID 88 (Q): CB 30.049 30.049 30.489 -0.440 RESID 88 (Q): H 8.125 8.125 7.805 0.320 RESID 89 (I): N 118.195 118.195 117.766 0.429 RESID 89 (I): HA 4.969 4.969 4.581 0.388 RESID 89 (I): CA 59.541 59.541 60.691 -1.151 RESID 89 (I): CB 39.252 39.252 38.944 0.308 RESID 89 (I): H 8.099 8.099 8.331 -0.232 RESID 90 (Y): N 122.421 122.421 120.894 1.527 RESID 90 (Y): HA 5.361 5.361 5.074 0.287 RESID 90 (Y): CA 56.040 56.040 57.117 -1.077 RESID 90 (Y): CB 42.826 42.826 43.809 -0.983 RESID 90 (Y): H 8.892 8.892 8.101 0.791 RESID 91 (R): N 121.043 121.043 120.846 0.197 RESID 91 (R): HA 5.243 5.243 4.901 0.342 RESID 91 (R): CA 54.535 54.535 56.111 -1.576 RESID 91 (R): CB 33.132 33.132 33.352 -0.220 RESID 91 (R): H 9.327 9.327 8.717 0.610 RESID 92 (V): N 132.287 132.287 129.853 2.434 RESID 92 (V): HA 4.924 4.924 5.040 -0.116 RESID 92 (V): CA 60.905 60.905 61.672 -0.767 RESID 92 (V): CB 32.853 32.853 33.461 -0.608 RESID 92 (V): H 9.668 9.668 8.972 0.696 RESID 93 (T): N 124.468 124.468 125.331 -0.863 RESID 93 (T): HA 5.264 5.264 4.668 0.596 RESID 93 (T): CA 61.616 61.616 62.863 -1.247 RESID 93 (T): CB 70.082 70.082 69.678 0.404 RESID 93 (T): H 9.381 9.381 8.411 0.970 RESID 94 (W): N 124.491 124.491 128.840 -4.349 RESID 94 (W): HA 5.666 5.666 4.913 0.753 RESID 94 (W): CA 52.205 52.205 55.167 -2.962 RESID 94 (W): CB 33.668 33.668 30.989 2.679 RESID 94 (W): H 9.071 9.071 9.254 -0.183 RESID 95 (F): N 122.179 122.179 123.036 -0.857 RESID 95 (F): HA 5.670 5.670 4.991 0.679 RESID 95 (F): CA 56.774 56.774 57.223 -0.449 RESID 95 (F): CB 39.449 39.449 40.492 -1.043 RESID 95 (F): H 9.578 9.578 8.717 0.861 RESID 96 (I): N 125.072 125.072 121.623 3.449 RESID 96 (I): HA 5.973 5.973 5.133 0.840 RESID 96 (I): CA 58.427 58.427 59.834 -1.407 RESID 96 (I): CB 45.073 45.073 40.493 4.580 RESID 96 (I): H 9.816 9.816 9.233 0.583 RESID 97 (S): N 124.020 124.020 117.995 6.025 RESID 97 (S): HA 3.623 3.623 4.838 -1.215 RESID 97 (S): CA 61.750 61.750 59.404 2.346 RESID 97 (S): CB 63.711 63.711 64.023 -0.312 RESID 97 (S): H 9.156 9.156 8.502 0.654 RESID 98 (W): N 114.829 114.829 121.304 -6.475 RESID 98 (W): HA 5.339 5.339 5.236 0.103 RESID 98 (W): CA 54.671 54.671 57.119 -2.448 RESID 98 (W): CB 34.751 34.751 31.145 3.606 RESID 98 (W): H 6.619 6.619 7.852 -1.233 RESID 99 (S): N 115.444 115.444 119.254 -3.810 RESID 99 (S): CA 58.045 58.045 57.981 0.064 RESID 99 (S): CB 61.927 61.927 63.274 -1.347 RESID 99 (S): H 8.590 8.590 8.163 0.427 RESID 100 (P): CA 61.925 61.925 62.602 -0.677 RESID 100 (P): CB 34.796 34.796 33.336 1.460 RESID 101 (C): N 121.768 121.768 116.101 5.667 RESID 101 (C): CA 58.659 58.659 56.745 1.915 RESID 101 (C): CB 30.189 30.189 28.741 1.448 RESID 101 (C): H 8.686 8.686 8.203 0.483 RESID 102 (F): N 115.031 115.031 123.197 -8.166 RESID 102 (F): CA 58.960 58.960 57.636 1.324 RESID 102 (F): CB 40.157 40.157 39.131 1.026 RESID 102 (F): H 9.318 9.318 8.649 0.669 RESID 103 (S): N 119.552 119.552 124.329 -4.777 RESID 103 (S): HA 3.713 3.713 4.199 -0.486 RESID 103 (S): CA 63.368 63.368 61.544 1.824 RESID 103 (S): CB 60.539 60.539 62.638 -2.099 RESID 103 (S): H 10.858 10.858 8.746 2.112 RESID 104 (W): N 117.909 117.909 122.041 -4.132 RESID 104 (W): HA 3.776 3.776 4.788 -1.012 RESID 104 (W): CA 59.214 59.214 58.510 0.704 RESID 104 (W): CB 27.886 27.886 29.501 -1.615 RESID 104 (W): H 7.880 7.880 8.646 -0.766 RESID 105 (G): N 106.359 106.359 108.603 -2.244 RESID 105 (G): CA 46.081 46.081 47.091 -1.010 RESID 105 (G): H 7.468 7.468 8.901 -1.433 RESID 106 (C): N 120.359 120.359 120.846 -0.487 RESID 106 (C): HA 3.859 3.859 4.599 -0.740 RESID 106 (C): CA 67.102 67.102 62.346 4.756 RESID 106 (C): CB 28.718 28.718 26.190 2.528 RESID 106 (C): H 7.366 7.366 8.146 -0.780 RESID 107 (A): N 119.725 119.725 122.505 -2.780 RESID 107 (A): HA 3.865 3.865 4.068 -0.203 RESID 107 (A): CA 56.934 56.934 55.325 1.609 RESID 107 (A): CB 18.443 18.443 18.189 0.255 RESID 107 (A): H 8.719 8.719 8.681 0.038 RESID 108 (G): N 103.829 103.829 107.016 -3.187 RESID 108 (G): CA 46.894 46.894 47.310 -0.416 RESID 108 (G): H 8.555 8.555 8.767 -0.212 RESID 109 (E): N 123.162 123.162 122.238 0.924 RESID 109 (E): HA 4.266 4.266 4.094 0.172 RESID 109 (E): CA 59.292 59.292 59.095 0.197 RESID 109 (E): CB 30.382 30.382 29.622 0.760 RESID 109 (E): H 8.023 8.023 7.801 0.222 RESID 110 (V): N 121.866 121.866 119.350 2.516 RESID 110 (V): HA 3.699 3.699 3.898 -0.199 RESID 110 (V): CA 67.043 67.043 65.817 1.226 RESID 110 (V): CB 31.006 31.006 31.412 -0.406 RESID 110 (V): H 8.942 8.942 7.876 1.066 RESID 111 (R): N 120.587 120.587 121.005 -0.418 RESID 111 (R): HA 3.786 3.786 3.803 -0.017 RESID 111 (R): CA 60.081 60.081 59.908 0.173 RESID 111 (R): CB 29.175 29.175 30.044 -0.869 RESID 111 (R): H 8.653 8.653 8.496 0.157 RESID 112 (A): N 120.687 120.687 121.736 -1.049 RESID 112 (A): HA 4.134 4.134 4.012 0.122 RESID 112 (A): CA 55.418 55.418 55.078 0.340 RESID 112 (A): CB 17.991 17.991 18.041 -0.050 RESID 112 (A): H 7.875 7.875 7.923 -0.048 RESID 113 (F): N 118.950 118.950 117.387 1.563 RESID 113 (F): HA 4.337 4.337 4.451 -0.114 RESID 113 (F): CA 61.376 61.376 60.412 0.964 RESID 113 (F): CB 39.387 39.387 38.921 0.466 RESID 113 (F): H 8.139 8.139 7.807 0.332 RESID 114 (L): N 120.595 120.595 117.553 3.042 RESID 114 (L): HA 3.800 3.800 3.830 -0.030 RESID 114 (L): CA 57.133 57.133 56.851 0.282 RESID 114 (L): CB 40.909 40.909 42.752 -1.843 RESID 114 (L): H 8.639 8.639 7.415 1.224 RESID 115 (Q): N 117.666 117.666 118.459 -0.793 RESID 115 (Q): HA 4.023 4.023 3.976 0.047 RESID 115 (Q): CA 58.386 58.386 58.731 -0.345 RESID 115 (Q): CB 28.538 28.538 28.813 -0.275 RESID 115 (Q): H 8.167 8.167 8.478 -0.311 RESID 116 (E): N 115.380 115.380 114.438 0.942 RESID 116 (E): HA 4.322 4.322 4.444 -0.122 RESID 116 (E): CA 57.062 57.062 55.828 1.234 RESID 116 (E): CB 30.715 30.715 29.923 0.792 RESID 116 (E): H 7.448 7.448 7.772 -0.324 RESID 117 (N): N 119.831 119.831 117.611 2.220 RESID 117 (N): HA 5.065 5.065 4.738 0.327 RESID 117 (N): CA 52.185 52.185 52.597 -0.412 RESID 117 (N): CB 38.246 38.246 38.831 -0.585 RESID 117 (N): H 7.632 7.632 7.998 -0.366 RESID 118 (T): N 111.041 111.041 116.082 -5.041 RESID 118 (T): HA 4.317 4.317 4.015 0.302 RESID 118 (T): CA 64.081 64.081 62.666 1.415 RESID 118 (T): CB 68.767 68.767 68.528 0.239 RESID 118 (T): H 8.054 8.054 7.663 0.391 RESID 119 (H): N 120.403 120.403 115.125 5.278 RESID 119 (H): HA 4.289 4.289 4.606 -0.317 RESID 119 (H): CA 56.601 56.601 55.289 1.312 RESID 119 (H): CB 30.320 30.320 29.298 1.022 RESID 119 (H): H 9.248 9.248 8.217 1.031 RESID 120 (V): N 120.001 120.001 117.835 2.166 RESID 120 (V): HA 4.526 4.526 4.550 -0.024 RESID 120 (V): CA 61.890 61.890 59.359 2.530 RESID 120 (V): CB 32.995 32.995 35.073 -2.078 RESID 120 (V): H 7.379 7.379 7.210 0.169 RESID 121 (R): N 125.312 125.312 125.555 -0.243 RESID 121 (R): HA 4.810 4.810 4.486 0.324 RESID 121 (R): CA 53.067 53.067 54.367 -1.300 RESID 121 (R): CB 30.580 30.580 30.971 -0.391 RESID 121 (R): H 8.775 8.775 8.112 0.663 RESID 122 (L): N 125.483 125.483 126.654 -1.171 RESID 122 (L): HA 5.160 5.160 4.861 0.299 RESID 122 (L): CA 53.301 53.301 53.417 -0.116 RESID 122 (L): CB 46.672 46.672 43.502 3.170 RESID 122 (L): H 9.345 9.345 8.712 0.633 RESID 123 (R): N 127.748 127.748 126.962 0.786 RESID 123 (R): HA 4.736 4.736 4.474 0.262 RESID 123 (R): CA 54.167 54.167 54.054 0.113 RESID 123 (R): CB 32.812 32.812 31.974 0.838 RESID 123 (R): H 9.053 9.053 8.277 0.776 RESID 124 (I): N 123.665 123.665 124.352 -0.687 RESID 124 (I): HA 4.442 4.442 4.157 0.285 RESID 124 (I): CA 60.759 60.759 60.713 0.046 RESID 124 (I): CB 41.893 41.893 40.460 1.433 RESID 124 (I): H 9.019 9.019 8.535 0.484 RESID 125 (F): N 126.320 126.320 126.533 -0.213 RESID 125 (F): HA 5.165 5.165 5.528 -0.363 RESID 125 (F): CA 55.914 55.914 55.444 0.470 RESID 125 (F): CB 40.819 40.819 41.637 -0.818 RESID 125 (F): H 9.359 9.359 8.099 1.260 RESID 126 (A): N 124.526 124.526 127.727 -3.201 RESID 126 (A): HA 5.816 5.816 5.101 0.715 RESID 126 (A): CA 48.870 48.870 50.383 -1.513 RESID 126 (A): CB 20.334 20.334 19.665 0.669 RESID 126 (A): H 9.091 9.091 8.535 0.556 RESID 127 (A): N 126.272 126.272 128.352 -2.080 RESID 127 (A): HA 4.751 4.751 4.553 0.198 RESID 127 (A): CA 55.468 55.468 53.828 1.640 RESID 127 (A): CB 19.605 19.605 19.947 -0.342 RESID 127 (A): H 9.049 9.049 9.200 -0.151 RESID 128 (R): N 108.570 108.570 118.314 -9.744 RESID 128 (R): CA 54.414 54.414 54.491 -0.077 RESID 128 (R): CB 37.206 37.206 33.022 4.184 RESID 128 (R): H 6.741 6.741 7.538 -0.797 RESID 129 (I): N 121.285 121.285 124.072 -2.787 RESID 129 (I): HA 4.291 4.291 4.222 0.069 RESID 129 (I): CA 60.867 60.867 60.650 0.217 RESID 129 (I): CB 38.829 38.829 38.392 0.437 RESID 129 (I): H 8.340 8.340 8.328 0.012 RESID 130 (Y): N 130.143 130.143 126.046 4.097 RESID 130 (Y): HA 5.335 5.335 4.358 0.977 RESID 130 (Y): CA 56.926 56.926 58.291 -1.365 RESID 130 (Y): CB 38.163 38.163 40.948 -2.785 RESID 130 (Y): H 8.870 8.870 8.196 0.674 RESID 131 (D): N 123.662 123.662 121.970 1.692 RESID 131 (D): HA 3.667 3.667 5.040 -1.373 RESID 131 (D): CA 54.713 54.713 54.126 0.587 RESID 131 (D): CB 38.901 38.901 42.654 -3.753 RESID 131 (D): H 8.123 8.123 8.030 0.093 RESID 132 (Y): N 116.852 116.852 119.588 -2.736 RESID 132 (Y): HA 3.915 3.915 4.658 -0.743 RESID 132 (Y): CA 59.468 59.468 58.801 0.667 RESID 132 (Y): CB 39.037 39.037 39.396 -0.359 RESID 132 (Y): H 6.448 6.448 8.806 -2.358 RESID 133 (D): N 116.930 116.930 120.221 -3.291 RESID 133 (D): CA 50.165 50.165 51.576 -1.411 RESID 133 (D): CB 42.782 42.782 40.963 1.819 RESID 133 (D): H 7.005 7.005 7.810 -0.805 RESID 134 (P): HA 4.103 4.103 4.356 -0.253 RESID 134 (P): CA 63.701 63.701 64.322 -0.621 RESID 134 (P): CB 32.090 32.090 31.864 0.226 RESID 135 (L): N 120.252 120.252 118.163 2.089 RESID 135 (L): HA 4.698 4.698 3.959 0.739 RESID 135 (L): CA 54.381 54.381 56.529 -2.148 RESID 135 (L): CB 39.744 39.744 41.088 -1.344 RESID 135 (L): H 8.456 8.456 7.889 0.567 RESID 136 (Y): N 117.432 117.432 119.290 -1.858 RESID 136 (Y): HA 4.061 4.061 4.027 0.034 RESID 136 (Y): CA 61.058 61.058 60.232 0.826 RESID 136 (Y): CB 37.580 37.580 37.231 0.349 RESID 136 (Y): H 8.028 8.028 7.817 0.211 RESID 137 (K): N 122.000 122.000 118.056 3.944 RESID 137 (K): CA 60.299 60.299 58.788 1.511 RESID 137 (K): CB 30.798 30.798 30.960 -0.162 RESID 137 (K): H 7.503 7.503 6.754 0.749 RESID 138 (E): N 121.833 121.833 119.875 1.958 RESID 138 (E): CA 59.841 59.841 59.124 0.717 RESID 138 (E): CB 27.469 27.469 28.993 -1.524 RESID 138 (E): H 8.752 8.752 7.862 0.890 RESID 139 (A): N 119.592 119.592 121.390 -1.798 RESID 139 (A): HA 3.846 3.846 4.217 -0.371 RESID 139 (A): CA 55.140 55.140 54.671 0.469 RESID 139 (A): CB 20.255 20.255 18.467 1.788 RESID 139 (A): H 7.682 7.682 7.789 -0.107 RESID 140 (L): N 116.268 116.268 119.879 -3.611 RESID 140 (L): CA 58.193 58.193 57.784 0.409 RESID 140 (L): CB 41.095 41.095 42.120 -1.024 RESID 140 (L): H 7.175 7.175 8.146 -0.971 RESID 141 (Q): N 117.550 117.550 117.847 -0.297 RESID 141 (Q): HA 3.719 3.719 4.058 -0.339 RESID 141 (Q): CA 59.051 59.051 58.709 0.342 RESID 141 (Q): CB 27.594 27.594 28.899 -1.305 RESID 141 (Q): H 8.322 8.322 7.690 0.632 RESID 142 (M): N 118.520 118.520 120.022 -1.502 RESID 142 (M): HA 4.135 4.135 4.092 0.043 RESID 142 (M): CA 59.051 59.051 58.697 0.354 RESID 142 (M): CB 33.170 33.170 32.697 0.473 RESID 142 (M): H 8.241 8.241 7.960 0.281 RESID 143 (L): N 118.659 118.659 119.988 -1.329 RESID 143 (L): HA 4.292 4.292 4.000 0.292 RESID 143 (L): CA 58.115 58.115 58.312 -0.197 RESID 143 (L): CB 41.377 41.377 41.787 -0.410 RESID 143 (L): H 7.932 7.932 7.912 0.020 RESID 144 (R): N 121.294 121.294 120.398 0.896 RESID 144 (R): HA 4.426 4.426 4.147 0.279 RESID 144 (R): CA 58.989 58.989 59.038 -0.050 RESID 144 (R): CB 28.108 28.108 29.196 -1.088 RESID 144 (R): H 7.968 7.968 7.697 0.271 RESID 145 (D): N 122.553 122.553 119.093 3.460 RESID 145 (D): HA 4.429 4.429 4.469 -0.040 RESID 145 (D): CA 56.578 56.578 55.985 0.593 RESID 145 (D): CB 39.590 39.590 40.511 -0.921 RESID 145 (D): H 8.868 8.868 7.748 1.120 RESID 146 (A): N 120.102 120.102 119.940 0.162 RESID 146 (A): HA 4.418 4.418 4.372 0.046 RESID 146 (A): CA 52.034 52.034 52.236 -0.202 RESID 146 (A): CB 19.295 19.295 20.702 -1.407 RESID 146 (A): H 7.737 7.737 8.026 -0.289 RESID 147 (G): N 105.039 105.039 106.346 -1.307 RESID 147 (G): CA 44.864 44.864 44.675 0.189 RESID 147 (G): H 7.966 7.966 7.949 0.017 RESID 148 (A): N 124.181 124.181 125.669 -1.488 RESID 148 (A): HA 4.689 4.689 4.140 0.549 RESID 148 (A): CA 51.459 51.459 52.774 -1.315 RESID 148 (A): CB 18.479 18.479 19.556 -1.077 RESID 148 (A): H 8.051 8.051 8.074 -0.023 RESID 149 (Q): N 122.185 122.185 120.384 1.801 RESID 149 (Q): HA 4.439 4.439 4.624 -0.185 RESID 149 (Q): CA 54.955 54.955 55.007 -0.052 RESID 149 (Q): CB 29.421 29.421 31.665 -2.244 RESID 149 (Q): H 7.953 7.953 7.915 0.038 RESID 150 (V): N 127.399 127.399 123.479 3.920 RESID 150 (V): HA 4.752 4.752 4.920 -0.168 RESID 150 (V): CA 61.439 61.439 61.297 0.142 RESID 150 (V): CB 33.178 33.178 33.868 -0.690 RESID 150 (V): H 8.658 8.658 8.323 0.335 RESID 151 (S): N 120.616 120.616 121.189 -0.573 RESID 151 (S): HA 5.179 5.179 4.865 0.314 RESID 151 (S): CA 56.981 56.981 57.523 -0.542 RESID 151 (S): CB 66.538 66.538 65.872 0.666 RESID 151 (S): H 8.737 8.737 8.351 0.386 RESID 152 (I): N 123.180 123.180 123.336 -0.156 RESID 152 (I): HA 5.147 5.147 4.419 0.728 RESID 152 (I): CA 56.518 56.518 61.038 -4.520 RESID 152 (I): CB 37.080 37.080 39.302 -2.222 RESID 152 (I): H 8.672 8.672 8.613 0.059 RESID 153 (M): N 123.477 123.477 129.389 -5.912 RESID 153 (M): HA 3.886 3.886 4.563 -0.677 RESID 153 (M): CA 59.053 59.053 56.824 2.229 RESID 153 (M): CB 34.793 34.793 33.040 1.753 RESID 153 (M): H 8.314 8.314 8.055 0.259 RESID 154 (T): N 117.621 117.621 119.583 -1.962 RESID 154 (T): HA 4.951 4.951 4.742 0.209 RESID 154 (T): CA 60.436 60.436 60.256 0.180 RESID 154 (T): CB 72.370 72.370 71.117 1.253 RESID 154 (T): H 9.630 9.630 7.879 1.751 RESID 155 (Y): N 121.751 121.751 126.373 -4.622 RESID 155 (Y): HA 4.099 4.099 4.248 -0.149 RESID 155 (Y): CA 64.439 64.439 61.625 2.814 RESID 155 (Y): CB 39.286 39.286 37.587 1.698 RESID 155 (Y): H 9.769 9.769 9.175 0.594 RESID 156 (D): N 115.555 115.555 117.391 -1.836 RESID 156 (D): HA 4.108 4.108 3.850 0.258 RESID 156 (D): CA 58.260 58.260 58.181 0.079 RESID 156 (D): CB 40.618 40.618 39.913 0.705 RESID 156 (D): H 8.230 8.230 8.717 -0.487 RESID 157 (E): N 117.678 117.678 120.601 -2.923 RESID 157 (E): HA 3.870 3.870 3.955 -0.085 RESID 157 (E): CA 60.507 60.507 58.976 1.531 RESID 157 (E): CB 31.048 31.048 29.456 1.592 RESID 157 (E): H 7.470 7.470 7.388 0.082 RESID 158 (F): N 119.869 119.869 120.338 -0.469 RESID 158 (F): HA 3.829 3.829 4.091 -0.262 RESID 158 (F): CA 62.776 62.776 62.442 0.334 RESID 158 (F): CB 39.907 39.907 38.891 1.016 RESID 158 (F): H 8.077 8.077 8.420 -0.343 RESID 159 (K): N 118.859 118.859 119.737 -0.878 RESID 159 (K): HA 3.917 3.917 3.894 0.023 RESID 159 (K): CA 59.231 59.231 60.205 -0.974 RESID 159 (K): CB 31.963 31.963 32.268 -0.305 RESID 159 (K): H 8.273 8.273 7.648 0.625 RESID 160 (H): N 115.889 115.889 119.565 -3.676 RESID 160 (H): HA 4.159 4.159 4.166 -0.007 RESID 160 (H): CA 59.981 59.981 59.769 0.212 RESID 160 (H): CB 27.930 27.930 29.346 -1.416 RESID 160 (H): H 7.695 7.695 7.639 0.056 RESID 161 (C): N 118.188 118.188 118.353 -0.165 RESID 161 (C): HA 3.789 3.789 3.735 0.054 RESID 161 (C): CA 63.794 63.794 64.199 -0.405 RESID 161 (C): CB 27.886 27.886 27.485 0.401 RESID 161 (C): H 7.885 7.885 8.505 -0.620 RESID 162 (W): N 122.741 122.741 121.862 0.879 RESID 162 (W): HA 3.764 3.764 3.367 0.397 RESID 162 (W): CA 59.717 59.717 60.170 -0.453 RESID 162 (W): CB 28.593 28.593 28.716 -0.123 RESID 162 (W): H 8.040 8.040 8.673 -0.633 RESID 163 (D): N 113.796 113.796 118.345 -4.549 RESID 163 (D): HA 4.126 4.126 4.087 0.039 RESID 163 (D): CA 56.929 56.929 56.762 0.167 RESID 163 (D): CB 40.535 40.535 40.358 0.177 RESID 163 (D): H 8.319 8.319 8.012 0.307 RESID 164 (T): N 112.008 112.008 113.351 -1.343 RESID 164 (T): HA 3.803 3.803 3.990 -0.187 RESID 164 (T): CA 65.164 65.164 64.363 0.801 RESID 164 (T): CB 70.171 70.171 69.204 0.967 RESID 164 (T): H 7.494 7.494 7.247 0.247 RESID 165 (F): N 115.079 115.079 118.806 -3.727 RESID 165 (F): HA 4.535 4.535 4.572 -0.037 RESID 165 (F): CA 57.969 57.969 57.561 0.408 RESID 165 (F): CB 40.368 40.368 39.794 0.574 RESID 165 (F): H 8.235 8.235 8.106 0.129 RESID 166 (V): N 118.432 118.432 118.241 0.191 RESID 166 (V): HA 4.025 4.025 4.012 0.013 RESID 166 (V): CA 61.001 61.001 59.957 1.044 RESID 166 (V): CB 31.355 31.355 35.172 -3.817 RESID 166 (V): H 6.838 6.838 7.238 -0.400 RESID 167 (D): N 126.263 126.263 123.203 3.060 RESID 167 (D): HA 3.848 3.848 4.362 -0.514 RESID 167 (D): CA 51.630 51.630 53.821 -2.191 RESID 167 (D): CB 38.080 38.080 40.307 -2.227 RESID 167 (D): H 8.498 8.498 8.241 0.257 RESID 168 (H): N 119.890 119.890 119.195 0.695 RESID 168 (H): HA 4.346 4.346 4.101 0.245 RESID 168 (H): CA 56.575 56.575 58.925 -2.350 RESID 168 (H): CB 32.462 32.462 30.056 2.406 RESID 168 (H): H 6.977 6.977 7.941 -0.964 RESID 169 (Q): N 119.254 119.254 114.992 4.262 RESID 169 (Q): HA 3.723 3.723 3.929 -0.206 RESID 169 (Q): CA 56.770 56.770 56.653 0.117 RESID 169 (Q): CB 26.521 26.521 27.429 -0.908 RESID 169 (Q): H 9.126 9.126 8.871 0.255 RESID 170 (G): N 111.911 111.911 101.245 10.666 RESID 170 (G): CA 44.824 44.824 44.362 0.462 RESID 170 (G): H 11.556 11.556 5.284 6.272 RESID 171 (C): N 123.390 123.390 121.200 2.190 RESID 171 (C): HA 4.716 4.716 4.986 -0.270 RESID 171 (C): CA 57.785 57.785 55.773 2.013 RESID 171 (C): CB 27.904 27.904 28.932 -1.028 RESID 171 (C): H 8.044 8.044 6.875 1.169 RESID 172 (P): HA 4.618 4.618 4.607 0.011 RESID 172 (P): CA 61.858 61.858 62.613 -0.755 RESID 172 (P): CB 32.529 32.529 32.550 -0.021 RESID 173 (F): N 121.101 121.101 120.822 0.279 RESID 173 (F): HA 2.656 2.656 4.369 -1.713 RESID 173 (F): CA 57.541 57.541 55.690 1.851 RESID 173 (F): CB 38.746 38.746 39.575 -0.829 RESID 173 (F): H 8.842 8.842 7.131 1.711 RESID 174 (Q): N 129.493 129.493 125.709 3.784 RESID 174 (Q): HA 4.317 4.317 4.087 0.230 RESID 174 (Q): CA 50.795 50.795 51.761 -0.966 RESID 174 (Q): CB 29.097 29.097 27.781 1.316 RESID 174 (Q): H 7.250 7.250 8.046 -0.796 RESID 175 (P): HA 2.914 2.914 3.779 -0.865 RESID 175 (P): CA 62.423 62.423 62.421 0.002 RESID 176 (W): N 118.133 118.133 123.875 -5.742 RESID 176 (W): HA 4.633 4.633 4.711 -0.078 RESID 176 (W): CA 55.162 55.162 55.023 0.139 RESID 176 (W): CB 28.889 28.889 29.152 -0.264 RESID 176 (W): H 5.591 5.591 6.968 -1.377 RESID 177 (D): N 121.814 121.814 119.936 1.878 RESID 177 (D): HA 4.397 4.397 4.611 -0.214 RESID 177 (D): CA 56.172 56.172 53.923 2.249 RESID 177 (D): CB 40.675 40.675 39.415 1.260 RESID 177 (D): H 8.848 8.848 8.502 0.346 RESID 178 (G): N 111.875 111.875 111.024 0.851 RESID 178 (G): CA 45.666 45.666 45.533 0.133 RESID 178 (G): H 8.987 8.987 7.962 1.025 RESID 179 (L): N 121.470 121.470 123.563 -2.093 RESID 179 (L): HA 4.488 4.488 4.120 0.368 RESID 179 (L): CA 60.782 60.782 58.214 2.568 RESID 179 (L): CB 42.229 42.229 41.126 1.103 RESID 179 (L): H 7.148 7.148 7.813 -0.665 RESID 180 (D): N 119.476 119.476 118.453 1.023 RESID 180 (D): HA 4.492 4.492 4.203 0.289 RESID 180 (D): CA 57.939 57.939 58.212 -0.273 RESID 180 (D): CB 40.713 40.713 40.303 0.410 RESID 180 (D): H 8.874 8.874 8.640 0.234 RESID 181 (E): N 122.379 122.379 119.715 2.664 RESID 181 (E): HA 4.012 4.012 4.007 0.005 RESID 181 (E): CA 59.969 59.969 59.595 0.374 RESID 181 (E): CB 28.926 28.926 29.483 -0.557 RESID 181 (E): H 8.712 8.712 7.592 1.120 RESID 182 (H): N 118.572 118.572 117.453 1.119 RESID 182 (H): HA 4.754 4.754 4.266 0.488 RESID 182 (H): CA 59.029 59.029 58.925 0.104 RESID 182 (H): CB 28.848 28.848 29.174 -0.326 RESID 182 (H): H 8.854 8.854 8.368 0.486 RESID 183 (S): N 116.329 116.329 115.627 0.702 RESID 183 (S): HA 4.554 4.554 4.125 0.429 RESID 183 (S): CA 63.604 63.604 62.935 0.669 RESID 183 (S): CB 65.216 65.216 63.056 2.160 RESID 183 (S): H 8.665 8.665 8.735 -0.070 RESID 184 (Q): N 122.215 122.215 120.191 2.024 RESID 184 (Q): HA 4.247 4.247 4.004 0.243 RESID 184 (Q): CA 58.960 58.960 58.776 0.184 RESID 184 (Q): CB 28.935 28.935 28.714 0.221 RESID 184 (Q): H 8.714 8.714 7.672 1.042 RESID 185 (A): N 124.432 124.432 122.328 2.104 RESID 185 (A): HA 4.284 4.284 4.108 0.176 RESID 185 (A): CA 55.469 55.469 54.995 0.474 RESID 185 (A): CB 18.374 18.374 18.366 0.008 RESID 185 (A): H 8.258 8.258 7.753 0.505 RESID 186 (L): N 119.941 119.941 118.667 1.274 RESID 186 (L): HA 4.212 4.212 3.924 0.288 RESID 186 (L): CA 58.216 58.216 58.029 0.187 RESID 186 (L): CB 42.764 42.764 41.305 1.459 RESID 186 (L): H 8.953 8.953 8.566 0.387 RESID 187 (S): N 116.987 116.987 114.528 2.459 RESID 187 (S): HA 4.039 4.039 4.173 -0.134 RESID 187 (S): CA 63.302 63.302 62.032 1.270 RESID 187 (S): CB 62.760 62.760 62.085 0.675 RESID 187 (S): H 8.935 8.935 8.604 0.331 RESID 188 (G): N 110.215 110.215 109.819 0.396 RESID 188 (G): CA 47.154 47.154 46.654 0.500 RESID 188 (G): H 8.228 8.228 7.837 0.391 RESID 189 (R): N 122.994 122.994 122.532 0.462 RESID 189 (R): HA 4.237 4.237 4.207 0.030 RESID 189 (R): CA 59.559 59.559 59.115 0.444 RESID 189 (R): CB 30.395 30.395 30.051 0.344 RESID 189 (R): H 7.838 7.838 7.735 0.103 RESID 190 (L): N 119.765 119.765 119.859 -0.094 RESID 190 (L): HA 4.238 4.238 4.114 0.124 RESID 190 (L): CA 58.219 58.219 58.434 -0.215 RESID 190 (L): CB 41.242 41.242 41.289 -0.047 RESID 190 (L): H 8.791 8.791 8.515 0.276 RESID 191 (R): N 118.427 118.427 119.129 -0.702 RESID 191 (R): HA 4.043 4.043 3.986 0.057 RESID 191 (R): CA 59.782 59.782 59.702 0.080 RESID 191 (R): CB 30.191 30.191 29.949 0.242 RESID 191 (R): H 8.305 8.305 7.913 0.392 RESID 192 (A): N 119.414 119.414 122.148 -2.734 RESID 192 (A): HA 4.217 4.217 4.051 0.166 RESID 192 (A): CA 54.716 54.716 54.887 -0.171 RESID 192 (A): CB 18.165 18.165 18.254 -0.089 RESID 192 (A): H 7.414 7.414 7.377 0.037 RESID 193 (I): N 118.949 118.949 117.299 1.650 RESID 193 (I): HA 3.770 3.770 3.788 -0.018 RESID 193 (I): CA 64.838 64.838 63.934 0.904 RESID 193 (I): CB 39.446 39.446 37.838 1.608 RESID 193 (I): H 7.896 7.896 7.769 0.127 RESID 194 (L): N 116.435 116.435 118.256 -1.821 RESID 194 (L): HA 4.273 4.273 4.177 0.096 RESID 194 (L): CA 55.713 55.713 56.723 -1.010 RESID 194 (L): CB 40.471 40.471 42.749 -2.278 RESID 194 (L): H 8.296 8.296 7.355 0.941 RESID 195 (Q): N 118.580 118.580 118.271 0.309 RESID 195 (Q): HA 4.335 4.335 4.428 -0.093 RESID 195 (Q): CA 56.417 56.417 54.819 1.598 RESID 195 (Q): CB 28.598 28.598 28.550 0.048 RESID 195 (Q): H 7.921 7.921 8.205 -0.284 RESID 196 (N): N 118.941 118.941 123.081 -4.140 RESID 196 (N): HA 4.702 4.702 4.553 0.149 RESID 196 (N): CA 53.450 53.450 53.310 0.140 RESID 196 (N): CB 38.825 38.825 38.897 -0.072 RESID 196 (N): H 8.078 8.078 8.341 -0.263 RESID 197 (Q): N 120.984 120.984 119.600 1.384 RESID 197 (Q): HA 4.356 4.356 4.071 0.285 RESID 197 (Q): CA 56.166 56.166 57.255 -1.089 RESID 197 (Q): CB 29.496 29.496 28.647 0.849 RESID 197 (Q): H 8.526 8.526 8.437 0.089 RESID 198 (G): N 109.565 109.565 112.826 -3.261 RESID 198 (G): CA 45.384 45.384 44.913 0.471 RESID 198 (G): H 8.467 8.467 8.556 -0.089 N HA C CA CB H RESID 3 (A): -0.810 -0.042 ----- -0.192 -0.166 0.149 RESID 4 (S): 3.170 0.076 ----- -0.745 0.200 0.448 RESID 5 (P): ----- 0.234 ----- -0.323 0.344 ----- RESID 6 (A): 3.726 0.271 ----- 0.443 0.921 0.105 RESID 7 (S): -3.731 0.138 ----- -0.926 0.336 -0.081 RESID 8 (G): 1.658 ----- ----- 0.981 ----- 0.360 RESID 9 (P): ----- -0.036 ----- 0.866 -0.307 ----- RESID 10 (R): -5.246 -0.061 ----- 0.550 0.422 0.065 RESID 11 (H): ----- 0.535 ----- -1.083 -0.026 ----- RESID 12 (L): -1.041 ----- ----- 0.492 1.992 0.291 RESID 13 (M): 4.453 -0.508 ----- -0.736 2.002 1.012 RESID 14 (D): 8.108 -0.722 ----- 0.094 2.195 -0.184 RESID 15 (P): ----- -0.090 ----- 1.260 -0.313 ----- RESID 16 (H): -0.664 -0.114 ----- -1.008 -0.956 0.501 RESID 17 (I): 4.112 -0.223 ----- -0.890 -0.996 -0.327 RESID 18 (F): -1.180 -0.221 ----- 0.494 -0.136 0.158 RESID 19 (T): -0.585 -0.320 ----- 0.450 -0.399 1.011 RESID 20 (S): -3.373 -0.407 ----- -0.135 0.848 -0.165 RESID 21 (N): -4.762 0.032 ----- 1.536 3.124 -0.685 RESID 22 (F): 4.278 -0.434 ----- -0.756 -1.502 0.714 RESID 23 (N): -3.892 0.027 ----- -0.361 -2.280 -1.704 RESID 24 (N): 6.926 -0.034 ----- -0.772 -0.466 -0.563 RESID 25 (G): -2.495 ----- ----- -0.782 ----- 0.190 RESID 26 (I): 0.149 -0.005 ----- 1.976 -0.279 -0.754 RESID 27 (G): 5.136 ----- ----- 0.285 ----- 0.137 RESID 28 (R): -1.477 ----- ----- -1.021 ----- -1.058 RESID 29 (H): ----- ----- ----- 1.218 -0.280 0.229 RESID 30 (K): -4.813 0.093 ----- 0.684 1.875 0.141 RESID 31 (T): 5.620 0.431 ----- 0.519 ----- 1.330 RESID 32 (Y): 3.893 0.212 ----- -0.124 0.898 -0.262 RESID 33 (L): 2.131 -0.439 ----- 1.508 1.099 0.925 RESID 34 (C): 0.849 -0.010 ----- 0.952 0.985 0.607 RESID 35 (Y): -1.851 0.849 ----- -0.223 2.333 0.392 RESID 36 (E): -6.180 0.638 ----- 0.408 -0.038 0.441 RESID 37 (V): 0.116 0.280 ----- 0.494 0.406 0.223 RESID 38 (E): -0.159 0.063 ----- -0.212 1.506 0.601 RESID 39 (R): -0.203 1.381 ----- -0.422 1.242 1.005 RESID 40 (L): -1.539 0.456 ----- -0.657 -1.967 1.041 RESID 41 (D): 0.049 -0.006 ----- -0.449 -1.231 0.476 RESID 42 (N): 0.408 0.077 ----- 0.977 -0.215 0.130 RESID 43 (G): 3.233 ----- ----- -0.280 ----- 0.358 RESID 44 (T): -4.831 0.300 ----- -1.905 1.558 0.160 RESID 45 (S): -4.274 -0.152 ----- 0.995 0.544 -0.039 RESID 46 (V): 3.764 -0.096 ----- 1.179 1.605 0.910 RESID 47 (K): -2.667 -0.319 ----- 1.625 -0.355 0.293 RESID 48 (M): -3.342 0.612 ----- -1.103 -1.075 0.082 RESID 49 (D): 1.142 -0.064 ----- -0.145 -0.460 0.009 RESID 50 (Q): -1.609 ----- ----- ----- ----- 0.602 RESID 51 (H): ----- 0.358 ----- -1.353 ----- -0.371 RESID 52 (R): 0.274 0.903 ----- 0.757 0.041 0.304 RESID 53 (G): 2.275 ----- ----- 0.027 ----- 0.160 RESID 54 (F): -3.571 0.450 ----- -0.424 1.943 0.581 RESID 55 (L): -4.729 0.176 ----- 0.408 1.271 0.494 RESID 56 (H): -5.641 0.889 ----- 0.700 0.711 0.107 RESID 57 (N): -2.042 -0.007 ----- -0.862 -0.471 0.682 RESID 58 (Q): 0.075 0.010 ----- -0.810 0.293 0.552 RESID 59 (A): ----- -0.221 ----- 0.387 0.879 ----- RESID 60 (K): -0.438 -0.407 ----- -0.997 0.471 -0.156 RESID 61 (N): 4.655 -0.077 ----- -1.054 1.763 0.166 RESID 62 (L): 5.251 -0.352 ----- -0.198 -1.214 0.991 RESID 63 (L): 3.444 -0.238 ----- 0.318 -0.093 -0.055 RESID 64 (C): -5.567 -0.374 ----- -2.708 1.201 -1.019 RESID 65 (G): 1.917 ----- ----- -0.186 ----- -0.414 RESID 66 (F): 1.710 -0.840 ----- -1.148 0.753 0.283 RESID 67 (Y): 2.337 0.088 ----- -0.175 -0.759 0.785 RESID 69 (R): -1.827 ----- ----- 2.260 -0.971 0.568 RESID 70 (H): 6.874 0.184 ----- 0.950 1.514 1.207 RESID 71 (A): 0.594 -0.578 ----- 0.577 -0.793 0.215 RESID 72 (E): 0.521 -0.729 ----- 1.503 -0.987 4.268 RESID 73 (L): -4.804 -0.328 ----- -1.898 -2.053 -1.684 RESID 74 (R): -0.535 ----- ----- 0.180 -0.384 0.105 RESID 75 (F): -0.521 -0.467 ----- 1.018 -0.615 0.131 RESID 76 (L): 0.588 0.132 ----- 0.862 -2.544 -0.674 RESID 77 (D): -0.894 -0.224 ----- -0.262 -0.927 0.285 RESID 78 (L): 2.632 -0.232 ----- -0.323 0.413 -0.012 RESID 79 (V): -0.733 -0.142 ----- 1.017 0.290 -0.020 RESID 80 (P): ----- -0.474 ----- 1.485 -1.248 ----- RESID 81 (S): -1.308 0.008 ----- 0.913 0.836 0.447 RESID 82 (L): -0.939 -0.430 ----- 0.923 -1.301 0.608 RESID 83 (Q): -5.623 -0.103 ----- 0.072 -0.011 0.056 RESID 84 (L): -1.214 -0.347 ----- -1.690 -3.138 0.693 RESID 85 (D): 4.649 -0.212 ----- -0.613 1.239 0.121 RESID 86 (P): ----- -0.287 ----- -0.451 -0.275 ----- RESID 87 (A): 0.790 0.241 ----- -1.867 0.514 0.460 RESID 88 (Q): 4.632 -0.104 ----- -0.015 -0.440 0.320 RESID 89 (I): 0.429 0.388 ----- -1.151 0.308 -0.232 RESID 90 (Y): 1.527 0.287 ----- -1.077 -0.983 0.791 RESID 91 (R): 0.197 0.342 ----- -1.576 -0.220 0.610 RESID 92 (V): 2.434 -0.116 ----- -0.767 -0.608 0.696 RESID 93 (T): -0.863 0.596 ----- -1.247 0.404 0.970 RESID 94 (W): -4.349 0.753 ----- -2.962 2.679 -0.183 RESID 95 (F): -0.857 0.679 ----- -0.449 -1.043 0.861 RESID 96 (I): 3.449 0.840 ----- -1.407 4.580 0.583 RESID 97 (S): 6.025 -1.215 ----- 2.346 -0.312 0.654 RESID 98 (W): -6.475 0.103 ----- -2.448 3.606 -1.233 RESID 99 (S): -3.810 ----- ----- 0.064 -1.347 0.427 RESID 100 (P): ----- ----- ----- -0.677 1.460 ----- RESID 101 (C): 5.667 ----- ----- 1.915 1.448 0.483 RESID 102 (F): -8.166 ----- ----- 1.324 1.026 0.669 RESID 103 (S): -4.777 -0.486 ----- 1.824 -2.099 2.112 RESID 104 (W): -4.132 -1.012 ----- 0.704 -1.615 -0.766 RESID 105 (G): -2.244 ----- ----- -1.010 ----- -1.433 RESID 106 (C): -0.487 -0.740 ----- 4.756 2.528 -0.780 RESID 107 (A): -2.780 -0.203 ----- 1.609 0.255 0.038 RESID 108 (G): -3.187 ----- ----- -0.416 ----- -0.212 RESID 109 (E): 0.924 0.172 ----- 0.197 0.760 0.222 RESID 110 (V): 2.516 -0.199 ----- 1.226 -0.406 1.066 RESID 111 (R): -0.418 -0.017 ----- 0.173 -0.869 0.157 RESID 112 (A): -1.049 0.122 ----- 0.340 -0.050 -0.048 RESID 113 (F): 1.563 -0.114 ----- 0.964 0.466 0.332 RESID 114 (L): 3.042 -0.030 ----- 0.282 -1.843 1.224 RESID 115 (Q): -0.793 0.047 ----- -0.345 -0.275 -0.311 RESID 116 (E): 0.942 -0.122 ----- 1.234 0.792 -0.324 RESID 117 (N): 2.220 0.327 ----- -0.412 -0.585 -0.366 RESID 118 (T): -5.041 0.302 ----- 1.415 0.239 0.391 RESID 119 (H): 5.278 -0.317 ----- 1.312 1.022 1.031 RESID 120 (V): 2.166 -0.024 ----- 2.530 -2.078 0.169 RESID 121 (R): -0.243 0.324 ----- -1.300 -0.391 0.663 RESID 122 (L): -1.171 0.299 ----- -0.116 3.170 0.633 RESID 123 (R): 0.786 0.262 ----- 0.113 0.838 0.776 RESID 124 (I): -0.687 0.285 ----- 0.046 1.433 0.484 RESID 125 (F): -0.213 -0.363 ----- 0.470 -0.818 1.260 RESID 126 (A): -3.201 0.715 ----- -1.513 0.669 0.556 RESID 127 (A): -2.080 0.198 ----- 1.640 -0.342 -0.151 RESID 128 (R): -9.744 ----- ----- -0.077 4.184 -0.797 RESID 129 (I): -2.787 0.069 ----- 0.217 0.437 0.012 RESID 130 (Y): 4.097 0.977 ----- -1.365 -2.785 0.674 RESID 131 (D): 1.692 -1.373 ----- 0.587 -3.753 0.093 RESID 132 (Y): -2.736 -0.743 ----- 0.667 -0.359 -2.358 RESID 133 (D): -3.291 ----- ----- -1.411 1.819 -0.805 RESID 134 (P): ----- -0.253 ----- -0.621 0.226 ----- RESID 135 (L): 2.089 0.739 ----- -2.148 -1.344 0.567 RESID 136 (Y): -1.858 0.034 ----- 0.826 0.349 0.211 RESID 137 (K): 3.944 ----- ----- 1.511 -0.162 0.749 RESID 138 (E): 1.958 ----- ----- 0.717 -1.524 0.890 RESID 139 (A): -1.798 -0.371 ----- 0.469 1.788 -0.107 RESID 140 (L): -3.611 ----- ----- 0.409 -1.024 -0.971 RESID 141 (Q): -0.297 -0.339 ----- 0.342 -1.305 0.632 RESID 142 (M): -1.502 0.043 ----- 0.354 0.473 0.281 RESID 143 (L): -1.329 0.292 ----- -0.197 -0.410 0.020 RESID 144 (R): 0.896 0.279 ----- -0.050 -1.088 0.271 RESID 145 (D): 3.460 -0.040 ----- 0.593 -0.921 1.120 RESID 146 (A): 0.162 0.046 ----- -0.202 -1.407 -0.289 RESID 147 (G): -1.307 ----- ----- 0.189 ----- 0.017 RESID 148 (A): -1.488 0.549 ----- -1.315 -1.077 -0.023 RESID 149 (Q): 1.801 -0.185 ----- -0.052 -2.244 0.038 RESID 150 (V): 3.920 -0.168 ----- 0.142 -0.690 0.335 RESID 151 (S): -0.573 0.314 ----- -0.542 0.666 0.386 RESID 152 (I): -0.156 0.728 ----- -4.520 -2.222 0.059 RESID 153 (M): -5.912 -0.677 ----- 2.229 1.753 0.259 RESID 154 (T): -1.962 0.209 ----- 0.180 1.253 1.751 RESID 155 (Y): -4.622 -0.149 ----- 2.814 1.698 0.594 RESID 156 (D): -1.836 0.258 ----- 0.079 0.705 -0.487 RESID 157 (E): -2.923 -0.085 ----- 1.531 1.592 0.082 RESID 158 (F): -0.469 -0.262 ----- 0.334 1.016 -0.343 RESID 159 (K): -0.878 0.023 ----- -0.974 -0.305 0.625 RESID 160 (H): -3.676 -0.007 ----- 0.212 -1.416 0.056 RESID 161 (C): -0.165 0.054 ----- -0.405 0.401 -0.620 RESID 162 (W): 0.879 0.397 ----- -0.453 -0.123 -0.633 RESID 163 (D): -4.549 0.039 ----- 0.167 0.177 0.307 RESID 164 (T): -1.343 -0.187 ----- 0.801 0.967 0.247 RESID 165 (F): -3.727 -0.037 ----- 0.408 0.574 0.129 RESID 166 (V): 0.191 0.013 ----- 1.044 -3.817 -0.400 RESID 167 (D): 3.060 -0.514 ----- -2.191 -2.227 0.257 RESID 168 (H): 0.695 0.245 ----- -2.350 2.406 -0.964 RESID 169 (Q): 4.262 -0.206 ----- 0.117 -0.908 0.255 RESID 170 (G): 10.666 ----- ----- 0.462 ----- 6.272 RESID 171 (C): 2.190 -0.270 ----- 2.013 -1.028 1.169 RESID 172 (P): ----- 0.011 ----- -0.755 -0.021 ----- RESID 173 (F): 0.279 -1.713 ----- 1.851 -0.829 1.711 RESID 174 (Q): 3.784 0.230 ----- -0.966 1.316 -0.796 RESID 175 (P): ----- -0.865 ----- 0.002 ----- ----- RESID 176 (W): -5.742 -0.078 ----- 0.139 -0.264 -1.377 RESID 177 (D): 1.878 -0.214 ----- 2.249 1.260 0.346 RESID 178 (G): 0.851 ----- ----- 0.133 ----- 1.025 RESID 179 (L): -2.093 0.368 ----- 2.568 1.103 -0.665 RESID 180 (D): 1.023 0.289 ----- -0.273 0.410 0.234 RESID 181 (E): 2.664 0.005 ----- 0.374 -0.557 1.120 RESID 182 (H): 1.119 0.488 ----- 0.104 -0.326 0.486 RESID 183 (S): 0.702 0.429 ----- 0.669 2.160 -0.070 RESID 184 (Q): 2.024 0.243 ----- 0.184 0.221 1.042 RESID 185 (A): 2.104 0.176 ----- 0.474 0.008 0.505 RESID 186 (L): 1.274 0.288 ----- 0.187 1.459 0.387 RESID 187 (S): 2.459 -0.134 ----- 1.270 0.675 0.331 RESID 188 (G): 0.396 ----- ----- 0.500 ----- 0.391 RESID 189 (R): 0.462 0.030 ----- 0.444 0.344 0.103 RESID 190 (L): -0.094 0.124 ----- -0.215 -0.047 0.276 RESID 191 (R): -0.702 0.057 ----- 0.080 0.242 0.392 RESID 192 (A): -2.734 0.166 ----- -0.171 -0.089 0.037 RESID 193 (I): 1.650 -0.018 ----- 0.904 1.608 0.127 RESID 194 (L): -1.821 0.096 ----- -1.010 -2.278 0.941 RESID 195 (Q): 0.309 -0.093 ----- 1.598 0.048 -0.284 RESID 196 (N): -4.140 0.149 ----- 0.140 -0.072 -0.263 RESID 197 (Q): 1.384 0.285 ----- -1.089 0.849 0.089 RESID 198 (G): -3.261 ----- ----- 0.471 ----- -0.089 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 182 Average Difference: 0.152 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 193 Average Difference: -0.026 +/- 0.413 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: 1.157 ppm Count: 195 Average Difference: -0.102 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 178 Average Difference: -0.104 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.869 ppm Count: 184 Average Difference: -0.255 +/- 0.833 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.494 -0.120 RESID 2 (E): CA 56.348 56.348 56.579 -0.231 RESID 2 (E): CB 30.453 30.453 29.944 0.509 RESID 3 (A): N 125.932 125.932 125.292 0.640 RESID 3 (A): HA 4.350 4.350 4.422 -0.072 RESID 3 (A): CA 52.407 52.407 51.840 0.567 RESID 3 (A): CB 19.580 19.580 19.477 0.103 RESID 3 (A): H 8.526 8.526 8.004 0.522 RESID 4 (S): N 116.729 116.729 119.236 -2.507 RESID 4 (S): HA 4.766 4.766 4.596 0.170 RESID 4 (S): CA 56.283 56.283 57.320 -1.037 RESID 4 (S): CB 63.278 63.278 62.757 0.521 RESID 4 (S): H 8.397 8.397 8.556 -0.159 RESID 5 (P): HA 4.446 4.446 4.367 0.079 RESID 5 (P): CA 63.306 63.306 64.034 -0.728 RESID 5 (P): CB 32.097 32.097 31.801 0.296 RESID 6 (A): N 124.236 124.236 121.675 2.561 RESID 6 (A): HA 4.333 4.333 4.202 0.131 RESID 6 (A): CA 52.563 52.563 53.181 -0.618 RESID 6 (A): CB 19.334 19.334 18.938 0.396 RESID 6 (A): H 8.411 8.411 7.795 0.616 RESID 7 (S): N 114.497 114.497 111.373 3.124 RESID 7 (S): HA 4.475 4.475 4.141 0.334 RESID 7 (S): CA 58.258 58.258 58.399 -0.141 RESID 7 (S): CB 64.174 64.174 62.927 1.247 RESID 7 (S): H 8.195 8.195 8.434 -0.239 RESID 8 (G): N 110.497 110.497 107.751 2.746 RESID 8 (G): CA 44.846 44.846 45.178 -0.332 RESID 8 (G): H 8.226 8.226 8.294 -0.068 RESID 9 (P): HA 4.449 4.449 4.521 -0.072 RESID 9 (P): CA 63.434 63.434 63.366 0.068 RESID 9 (P): CB 32.193 32.193 31.937 0.256 RESID 10 (R): N 120.534 120.534 115.966 4.568 RESID 10 (R): HA 4.341 4.341 4.078 0.263 RESID 10 (R): CA 56.016 56.016 57.829 -1.813 RESID 10 (R): CB 30.809 30.809 29.502 1.307 RESID 10 (R): H 8.469 8.469 7.852 0.617 RESID 11 (H): HA 4.825 4.825 4.827 -0.002 RESID 11 (H): CA 55.461 55.461 55.577 -0.116 RESID 11 (H): CB 30.191 30.191 29.765 0.426 RESID 12 (L): N 122.284 122.284 122.292 -0.008 RESID 12 (L): CA 53.609 53.609 53.201 0.408 RESID 12 (L): CB 45.030 45.030 43.350 1.680 RESID 12 (L): H 8.250 8.250 8.045 0.205 RESID 13 (M): N 121.493 121.493 117.188 4.305 RESID 13 (M): HA 4.038 4.038 4.477 -0.439 RESID 13 (M): CA 54.449 54.449 54.839 -0.390 RESID 13 (M): CB 35.015 35.015 32.213 2.802 RESID 13 (M): H 8.955 8.955 8.510 0.445 RESID 14 (D): N 127.113 127.113 122.263 4.850 RESID 14 (D): HA 4.100 4.100 4.856 -0.756 RESID 14 (D): CA 52.456 52.456 53.188 -0.732 RESID 14 (D): CB 42.510 42.510 40.655 1.855 RESID 14 (D): H 8.514 8.514 8.597 -0.083 RESID 15 (P): HA 3.853 3.853 4.152 -0.299 RESID 15 (P): CA 66.654 66.654 66.576 0.078 RESID 15 (P): CB 31.651 31.651 32.206 -0.555 RESID 16 (H): N 115.776 115.776 116.652 -0.876 RESID 16 (H): HA 4.278 4.278 4.398 -0.120 RESID 16 (H): CA 58.918 58.918 59.681 -0.763 RESID 16 (H): CB 29.208 29.208 29.866 -0.658 RESID 16 (H): H 8.591 8.591 8.514 0.077 RESID 17 (I): N 122.675 122.675 119.275 3.400 RESID 17 (I): HA 3.484 3.484 3.810 -0.326 RESID 17 (I): CA 63.226 63.226 64.786 -1.560 RESID 17 (I): CB 36.097 36.097 37.219 -1.122 RESID 17 (I): H 7.558 7.558 7.601 -0.043 RESID 18 (F): N 120.513 120.513 121.155 -0.642 RESID 18 (F): HA 4.003 4.003 4.210 -0.207 RESID 18 (F): CA 62.804 62.804 62.296 0.508 RESID 18 (F): CB 39.640 39.640 39.330 0.310 RESID 18 (F): H 7.831 7.831 8.028 -0.197 RESID 19 (T): N 114.555 114.555 114.727 -0.172 RESID 19 (T): HA 3.657 3.657 4.016 -0.359 RESID 19 (T): CA 66.485 66.485 65.916 0.569 RESID 19 (T): CB 68.345 68.345 68.692 -0.347 RESID 19 (T): H 9.036 9.036 8.188 0.848 RESID 20 (S): N 113.030 113.030 116.326 -3.296 RESID 20 (S): HA 4.062 4.062 4.104 -0.042 RESID 20 (S): CA 60.610 60.610 60.673 -0.063 RESID 20 (S): CB 63.843 63.843 63.465 0.378 RESID 20 (S): H 7.809 7.809 8.301 -0.492 RESID 21 (N): N 115.629 115.629 118.300 -2.671 RESID 21 (N): HA 4.411 4.411 4.344 0.067 RESID 21 (N): CA 56.989 56.989 54.243 2.746 RESID 21 (N): CB 41.580 41.580 38.369 3.211 RESID 21 (N): H 7.362 7.362 7.706 -0.344 RESID 22 (F): N 117.773 117.773 114.858 2.915 RESID 22 (F): HA 4.273 4.273 4.421 -0.148 RESID 22 (F): CA 56.460 56.460 57.445 -0.985 RESID 22 (F): CB 37.830 37.830 40.783 -2.954 RESID 22 (F): H 8.296 8.296 7.225 1.071 RESID 23 (N): N 115.026 115.026 120.347 -5.321 RESID 23 (N): HA 4.529 4.529 4.057 0.472 RESID 23 (N): CA 53.642 53.642 53.028 0.614 RESID 23 (N): CB 36.623 36.623 38.866 -2.243 RESID 23 (N): H 6.097 6.097 7.201 -1.104 RESID 24 (N): N 122.900 122.900 120.785 2.115 RESID 24 (N): HA 4.433 4.433 4.213 0.220 RESID 24 (N): CA 53.273 53.273 53.705 -0.431 RESID 24 (N): CB 37.892 37.892 37.886 0.006 RESID 24 (N): H 7.083 7.083 7.708 -0.625 RESID 25 (G): N 105.587 105.587 109.398 -3.811 RESID 25 (G): CA 44.865 44.865 44.659 0.206 RESID 25 (G): H 8.520 8.520 8.487 0.033 RESID 26 (I): N 120.182 120.182 119.681 0.501 RESID 26 (I): HA 4.174 4.174 4.121 0.053 RESID 26 (I): CA 60.443 60.443 61.213 -0.770 RESID 26 (I): CB 40.515 40.515 38.708 1.807 RESID 26 (I): H 6.944 6.944 7.739 -0.795 RESID 27 (G): N 111.665 111.665 108.175 3.490 RESID 27 (G): CA 45.319 45.319 45.344 -0.026 RESID 27 (G): H 8.457 8.457 8.630 -0.173 RESID 28 (R): N 117.565 117.565 119.068 -1.503 RESID 28 (R): CA 53.565 53.565 55.543 -1.978 RESID 28 (R): H 6.741 6.741 8.016 -1.275 RESID 29 (H): CA 58.003 58.003 56.961 1.042 RESID 29 (H): CB 29.044 29.044 28.908 0.136 RESID 29 (H): H 8.636 8.636 8.134 0.502 RESID 30 (K): N 119.344 119.344 117.119 2.225 RESID 30 (K): HA 4.421 4.421 4.297 0.124 RESID 30 (K): CA 56.864 56.864 55.415 1.449 RESID 30 (K): CB 35.191 35.191 33.377 1.814 RESID 30 (K): H 7.870 7.870 7.176 0.694 RESID 31 (T): N 118.233 118.233 114.356 3.877 RESID 31 (T): HA 4.125 4.125 3.644 0.481 RESID 31 (T): CA 63.175 63.175 63.260 -0.085 RESID 31 (T): H 8.436 8.436 7.212 1.224 RESID 32 (Y): N 124.026 124.026 127.556 -3.530 RESID 32 (Y): HA 4.936 4.936 5.044 -0.108 RESID 32 (Y): CA 57.501 57.501 57.423 0.078 RESID 32 (Y): CB 44.404 44.404 41.515 2.889 RESID 32 (Y): H 8.244 8.244 9.196 -0.952 RESID 33 (L): N 125.428 125.428 124.420 1.008 RESID 33 (L): HA 5.079 5.079 5.338 -0.259 RESID 33 (L): CA 54.838 54.838 53.161 1.677 RESID 33 (L): CB 46.984 46.984 45.325 1.659 RESID 33 (L): H 9.232 9.232 9.009 0.223 RESID 34 (C): N 125.975 125.975 125.493 0.482 RESID 34 (C): HA 5.006 5.006 5.005 0.001 RESID 34 (C): CA 57.145 57.145 56.724 0.422 RESID 34 (C): CB 28.302 28.302 27.735 0.567 RESID 34 (C): H 9.640 9.640 8.821 0.819 RESID 35 (Y): N 121.183 121.183 123.037 -1.854 RESID 35 (Y): HA 6.488 6.488 5.344 1.144 RESID 35 (Y): CA 54.782 54.782 55.090 -0.308 RESID 35 (Y): CB 43.090 43.090 39.644 3.446 RESID 35 (Y): H 9.094 9.094 8.315 0.779 RESID 36 (E): N 115.538 115.538 122.065 -6.527 RESID 36 (E): HA 5.435 5.435 4.834 0.601 RESID 36 (E): CA 55.391 55.391 54.615 0.776 RESID 36 (E): CB 34.544 34.544 34.884 -0.340 RESID 36 (E): H 8.977 8.977 8.621 0.356 RESID 37 (V): N 121.600 121.600 122.341 -0.741 RESID 37 (V): HA 5.159 5.159 4.631 0.528 RESID 37 (V): CA 62.048 62.048 61.842 0.206 RESID 37 (V): CB 35.070 35.070 34.708 0.362 RESID 37 (V): H 9.271 9.271 8.850 0.421 RESID 38 (E): N 125.227 125.227 126.847 -1.620 RESID 38 (E): HA 5.218 5.218 5.055 0.163 RESID 38 (E): CA 54.252 54.252 55.295 -1.043 RESID 38 (E): CB 34.927 34.927 33.134 1.793 RESID 38 (E): H 9.114 9.114 8.534 0.580 RESID 39 (R): N 124.872 124.872 125.909 -1.037 RESID 39 (R): HA 5.365 5.365 4.191 1.174 RESID 39 (R): CA 55.247 55.247 54.934 0.313 RESID 39 (R): CB 32.565 32.565 31.810 0.755 RESID 39 (R): H 9.215 9.215 8.139 1.076 RESID 40 (L): N 126.510 126.510 125.272 1.238 RESID 40 (L): HA 4.753 4.753 4.885 -0.132 RESID 40 (L): CA 54.323 54.323 54.185 0.138 RESID 40 (L): CB 40.843 40.843 43.356 -2.514 RESID 40 (L): H 8.659 8.659 7.753 0.906 RESID 41 (D): N 124.410 124.410 121.576 2.834 RESID 41 (D): HA 4.793 4.793 4.727 0.066 RESID 41 (D): CA 53.218 53.218 53.686 -0.468 RESID 41 (D): CB 41.733 41.733 42.181 -0.448 RESID 41 (D): H 8.575 8.575 8.793 -0.218 RESID 42 (N): N 123.319 123.319 123.750 -0.431 RESID 42 (N): HA 4.420 4.420 4.403 0.017 RESID 42 (N): CA 54.173 54.173 53.206 0.966 RESID 42 (N): CB 37.847 37.847 38.057 -0.210 RESID 42 (N): H 9.048 9.048 8.588 0.460 RESID 43 (G): N 106.044 106.044 104.564 1.480 RESID 43 (G): CA 45.394 45.394 45.398 -0.004 RESID 43 (G): H 8.548 8.548 8.414 0.134 RESID 44 (T): N 115.893 115.893 117.586 -1.693 RESID 44 (T): HA 4.524 4.524 4.323 0.201 RESID 44 (T): CA 61.285 61.285 62.831 -1.546 RESID 44 (T): CB 70.572 70.572 69.683 0.889 RESID 44 (T): H 7.833 7.833 7.448 0.385 RESID 45 (S): N 119.589 119.589 119.152 0.437 RESID 45 (S): HA 4.804 4.804 4.625 0.179 RESID 45 (S): CA 58.080 58.080 57.330 0.750 RESID 45 (S): CB 64.265 64.265 64.582 -0.317 RESID 45 (S): H 8.590 8.590 8.366 0.224 RESID 46 (V): N 125.827 125.827 124.919 0.908 RESID 46 (V): HA 4.293 4.293 4.229 0.064 RESID 46 (V): CA 61.843 61.843 61.803 0.040 RESID 46 (V): CB 33.517 33.517 33.451 0.066 RESID 46 (V): H 9.034 9.034 8.341 0.693 RESID 47 (K): N 126.528 126.528 127.651 -1.123 RESID 47 (K): HA 4.285 4.285 4.347 -0.062 RESID 47 (K): CA 57.665 57.665 56.182 1.483 RESID 47 (K): CB 32.792 32.792 33.325 -0.533 RESID 47 (K): H 8.738 8.738 8.424 0.315 RESID 48 (M): N 122.645 122.645 125.472 -2.827 RESID 48 (M): HA 5.195 5.195 4.572 0.623 RESID 48 (M): CA 54.747 54.747 56.038 -1.291 RESID 48 (M): CB 32.379 32.379 33.670 -1.291 RESID 48 (M): H 8.334 8.334 8.273 0.061 RESID 49 (D): N 123.713 123.713 120.094 3.619 RESID 49 (D): HA 4.424 4.424 4.587 -0.163 RESID 49 (D): CA 56.610 56.610 56.281 0.329 RESID 49 (D): CB 41.034 41.034 41.539 -0.505 RESID 49 (D): H 8.575 8.575 8.792 -0.217 RESID 50 (Q): N 117.540 117.540 118.102 -0.562 RESID 50 (Q): H 9.110 9.110 8.322 0.788 RESID 51 (H): HA 5.151 5.151 4.797 0.354 RESID 51 (H): CA 54.834 54.834 56.140 -1.306 RESID 51 (H): H 8.031 8.031 8.012 0.019 RESID 52 (R): N 117.888 117.888 119.157 -1.269 RESID 52 (R): HA 5.237 5.237 4.458 0.779 RESID 52 (R): CA 55.055 55.055 54.665 0.390 RESID 52 (R): CB 33.054 33.054 32.297 0.756 RESID 52 (R): H 7.685 7.685 7.448 0.237 RESID 53 (G): N 108.573 108.573 105.471 3.102 RESID 53 (G): CA 45.708 45.708 45.117 0.591 RESID 53 (G): H 7.529 7.529 7.252 0.277 RESID 54 (F): N 113.146 113.146 115.409 -2.263 RESID 54 (F): HA 5.995 5.995 5.586 0.409 RESID 54 (F): CA 55.856 55.856 55.995 -0.139 RESID 54 (F): CB 44.363 44.363 42.051 2.312 RESID 54 (F): H 8.287 8.287 7.889 0.398 RESID 55 (L): N 119.389 119.389 119.823 -0.434 RESID 55 (L): HA 4.695 4.695 4.212 0.483 RESID 55 (L): CA 53.712 53.712 52.984 0.728 RESID 55 (L): CB 46.628 46.628 45.596 1.032 RESID 55 (L): H 9.452 9.452 8.563 0.889 RESID 56 (H): N 114.176 114.176 113.736 0.440 RESID 56 (H): HA 5.439 5.439 5.364 0.075 RESID 56 (H): CA 53.465 53.465 52.838 0.627 RESID 56 (H): CB 31.467 31.467 31.286 0.181 RESID 56 (H): H 7.709 7.709 7.349 0.360 RESID 57 (N): N 116.522 116.522 117.237 -0.715 RESID 57 (N): HA 4.415 4.415 4.317 0.098 RESID 57 (N): CA 54.184 54.184 54.110 0.074 RESID 57 (N): CB 38.662 38.662 38.590 0.072 RESID 57 (N): H 8.684 8.684 8.394 0.290 RESID 58 (Q): N 122.850 122.850 123.405 -0.555 RESID 58 (Q): HA 4.389 4.389 4.152 0.237 RESID 58 (Q): CA 54.853 54.853 56.237 -1.384 RESID 58 (Q): CB 30.382 30.382 29.786 0.596 RESID 58 (Q): H 9.099 9.099 8.053 1.046 RESID 59 (A): HA 4.300 4.300 4.068 0.232 RESID 59 (A): CA 52.504 52.504 52.860 -0.356 RESID 59 (A): CB 19.421 19.421 17.754 1.667 RESID 60 (K): N 119.998 119.998 123.072 -3.074 RESID 60 (K): HA 3.776 3.776 4.194 -0.418 RESID 60 (K): CA 56.301 56.301 56.573 -0.272 RESID 60 (K): CB 32.816 32.816 33.627 -0.811 RESID 60 (K): H 8.344 8.344 8.170 0.174 RESID 61 (N): N 119.688 119.688 121.535 -1.847 RESID 61 (N): HA 4.455 4.455 4.700 -0.245 RESID 61 (N): CA 52.904 52.904 54.250 -1.346 RESID 61 (N): CB 38.537 38.537 38.671 -0.134 RESID 61 (N): H 8.643 8.643 7.955 0.688 RESID 62 (L): N 124.761 124.761 120.349 4.412 RESID 62 (L): HA 3.934 3.934 4.449 -0.515 RESID 62 (L): CA 57.245 57.245 56.465 0.780 RESID 62 (L): CB 40.943 40.943 41.842 -0.899 RESID 62 (L): H 8.873 8.873 8.346 0.527 RESID 63 (L): N 120.312 120.312 120.382 -0.070 RESID 63 (L): HA 4.199 4.199 4.456 -0.257 RESID 63 (L): CA 57.077 57.077 57.427 -0.350 RESID 63 (L): CB 41.257 41.257 41.952 -0.695 RESID 63 (L): H 8.145 8.145 8.157 -0.012 RESID 64 (C): N 113.898 113.898 116.001 -2.103 RESID 64 (C): HA 4.171 4.171 4.701 -0.530 RESID 64 (C): CA 57.784 57.784 58.720 -0.936 RESID 64 (C): CB 28.718 28.718 29.556 -0.838 RESID 64 (C): H 7.376 7.376 8.061 -0.685 RESID 65 (G): N 108.894 108.894 108.876 0.018 RESID 65 (G): CA 45.983 45.983 45.567 0.416 RESID 65 (G): H 7.789 7.789 8.000 -0.211 RESID 66 (F): N 118.711 118.711 118.034 0.677 RESID 66 (F): HA 3.917 3.917 4.672 -0.755 RESID 66 (F): CA 55.940 55.940 58.609 -2.670 RESID 66 (F): CB 40.268 40.268 40.528 -0.260 RESID 66 (F): H 7.699 7.699 7.795 -0.096 RESID 67 (Y): N 124.623 124.623 122.174 2.449 RESID 67 (Y): HA 4.300 4.300 4.402 -0.102 RESID 67 (Y): CA 58.764 58.764 58.748 0.016 RESID 67 (Y): CB 38.153 38.153 38.639 -0.486 RESID 67 (Y): H 8.568 8.568 8.473 0.095 RESID 69 (R): N 121.427 121.427 120.645 0.782 RESID 69 (R): CA 57.057 57.057 54.349 2.708 RESID 69 (R): CB 32.296 32.296 33.833 -1.536 RESID 69 (R): H 8.313 8.313 8.142 0.171 RESID 70 (H): N 128.351 128.351 119.861 8.490 RESID 70 (H): HA 4.782 4.782 4.428 0.354 RESID 70 (H): CA 56.716 56.716 55.866 0.850 RESID 70 (H): CB 31.776 31.776 30.138 1.638 RESID 70 (H): H 9.182 9.182 8.017 1.165 RESID 71 (A): N 125.649 125.649 123.457 2.192 RESID 71 (A): HA 3.357 3.357 4.025 -0.668 RESID 71 (A): CA 55.782 55.782 55.116 0.666 RESID 71 (A): CB 18.010 18.010 18.896 -0.886 RESID 71 (A): H 8.968 8.968 8.922 0.046 RESID 72 (E): N 119.941 119.941 118.972 0.969 RESID 72 (E): HA 2.977 2.977 3.739 -0.762 RESID 72 (E): CA 60.956 60.956 59.227 1.729 RESID 72 (E): CB 28.006 28.006 28.881 -0.875 RESID 72 (E): H 12.692 12.692 8.188 4.504 RESID 73 (L): N 114.882 114.882 119.997 -5.115 RESID 73 (L): HA 3.585 3.585 3.869 -0.284 RESID 73 (L): CA 56.661 56.661 58.603 -1.942 RESID 73 (L): CB 39.245 39.245 41.377 -2.132 RESID 73 (L): H 6.637 6.637 8.230 -1.593 RESID 74 (R): N 117.799 117.799 118.605 -0.806 RESID 74 (R): CA 59.042 59.042 58.997 0.045 RESID 74 (R): CB 29.175 29.175 29.795 -0.620 RESID 74 (R): H 7.556 7.556 7.440 0.116 RESID 75 (F): N 119.783 119.783 120.269 -0.486 RESID 75 (F): HA 3.561 3.561 4.002 -0.441 RESID 75 (F): CA 61.674 61.674 60.696 0.978 RESID 75 (F): CB 38.038 38.038 38.767 -0.729 RESID 75 (F): H 8.233 8.233 7.526 0.707 RESID 76 (L): N 119.526 119.526 118.623 0.903 RESID 76 (L): HA 3.558 3.558 3.409 0.149 RESID 76 (L): CA 58.039 58.039 57.141 0.899 RESID 76 (L): CB 39.016 39.016 41.901 -2.885 RESID 76 (L): H 7.629 7.629 8.324 -0.695 RESID 77 (D): N 118.215 118.215 118.752 -0.537 RESID 77 (D): HA 4.158 4.158 4.355 -0.197 RESID 77 (D): CA 56.400 56.400 56.910 -0.510 RESID 77 (D): CB 40.368 40.368 41.422 -1.054 RESID 77 (D): H 8.190 8.190 7.648 0.542 RESID 78 (L): N 117.496 117.496 114.918 2.578 RESID 78 (L): HA 4.290 4.290 4.616 -0.326 RESID 78 (L): CA 54.985 54.985 55.035 -0.050 RESID 78 (L): CB 42.401 42.401 41.606 0.795 RESID 78 (L): H 7.252 7.252 7.354 -0.102 RESID 79 (V): N 120.915 120.915 123.342 -2.427 RESID 79 (V): HA 3.223 3.223 3.459 -0.236 RESID 79 (V): CA 68.528 68.528 68.017 0.511 RESID 79 (V): CB 29.120 29.120 29.262 -0.142 RESID 79 (V): H 7.179 7.179 7.211 -0.032 RESID 80 (P): HA 3.975 3.975 4.346 -0.371 RESID 80 (P): CA 66.787 66.787 65.630 1.157 RESID 80 (P): CB 29.808 29.808 30.911 -1.103 RESID 81 (S): N 112.727 112.727 114.490 -1.763 RESID 81 (S): HA 4.314 4.314 4.195 0.119 RESID 81 (S): CA 60.618 60.618 60.932 -0.314 RESID 81 (S): CB 63.450 63.450 62.410 1.040 RESID 81 (S): H 7.828 7.828 7.594 0.234 RESID 82 (L): N 120.918 120.918 119.098 1.820 RESID 82 (L): HA 3.874 3.874 4.420 -0.546 RESID 82 (L): CA 55.492 55.492 55.475 0.017 RESID 82 (L): CB 40.211 40.211 42.749 -2.538 RESID 82 (L): H 7.912 7.912 7.475 0.437 RESID 83 (Q): N 111.397 111.397 116.676 -5.279 RESID 83 (Q): HA 3.808 3.808 3.980 -0.172 RESID 83 (Q): CA 56.166 56.166 55.667 0.499 RESID 83 (Q): CB 26.668 26.668 26.965 -0.297 RESID 83 (Q): H 7.458 7.458 7.682 -0.224 RESID 84 (L): N 118.520 118.520 121.196 -2.676 RESID 84 (L): HA 3.719 3.719 4.160 -0.441 RESID 84 (L): CA 54.742 54.742 55.994 -1.252 RESID 84 (L): CB 39.245 39.245 41.771 -2.526 RESID 84 (L): H 8.736 8.736 8.164 0.572 RESID 85 (D): N 126.187 126.187 125.572 0.615 RESID 85 (D): HA 4.883 4.883 4.825 0.058 RESID 85 (D): CA 51.346 51.346 51.951 -0.605 RESID 85 (D): CB 42.948 42.948 41.791 1.157 RESID 85 (D): H 8.415 8.415 8.219 0.196 RESID 86 (P): HA 3.928 3.928 4.178 -0.251 RESID 86 (P): CA 63.638 63.638 63.279 0.359 RESID 86 (P): CB 31.286 31.286 31.727 -0.441 RESID 87 (A): N 121.030 121.030 122.960 -1.930 RESID 87 (A): HA 4.418 4.418 4.035 0.383 RESID 87 (A): CA 52.172 52.172 54.322 -2.150 RESID 87 (A): CB 19.348 19.348 18.772 0.576 RESID 87 (A): H 8.504 8.504 8.138 0.366 RESID 88 (Q): N 119.601 119.601 116.191 3.410 RESID 88 (Q): HA 4.522 4.522 4.471 0.051 RESID 88 (Q): CA 53.434 53.434 54.391 -0.957 RESID 88 (Q): CB 30.049 30.049 30.502 -0.453 RESID 88 (Q): H 8.125 8.125 8.196 -0.071 RESID 89 (I): N 118.195 118.195 119.700 -1.505 RESID 89 (I): HA 4.969 4.969 4.227 0.742 RESID 89 (I): CA 59.541 59.541 60.724 -1.183 RESID 89 (I): CB 39.252 39.252 38.788 0.465 RESID 89 (I): H 8.099 8.099 8.338 -0.239 RESID 90 (Y): N 122.421 122.421 123.344 -0.923 RESID 90 (Y): HA 5.361 5.361 4.899 0.462 RESID 90 (Y): CA 56.040 56.040 57.149 -1.109 RESID 90 (Y): CB 42.826 42.826 43.642 -0.816 RESID 90 (Y): H 8.892 8.892 8.042 0.850 RESID 91 (R): N 121.043 121.043 121.547 -0.504 RESID 91 (R): HA 5.243 5.243 5.045 0.198 RESID 91 (R): CA 54.535 54.535 56.099 -1.564 RESID 91 (R): CB 33.132 33.132 33.554 -0.422 RESID 91 (R): H 9.327 9.327 8.581 0.746 RESID 92 (V): N 132.287 132.287 128.971 3.316 RESID 92 (V): HA 4.924 4.924 4.960 -0.036 RESID 92 (V): CA 60.905 60.905 61.849 -0.945 RESID 92 (V): CB 32.853 32.853 33.517 -0.664 RESID 92 (V): H 9.668 9.668 9.017 0.651 RESID 93 (T): N 124.468 124.468 124.161 0.307 RESID 93 (T): HA 5.264 5.264 4.701 0.563 RESID 93 (T): CA 61.616 61.616 62.764 -1.148 RESID 93 (T): CB 70.082 70.082 70.089 -0.007 RESID 93 (T): H 9.381 9.381 8.387 0.994 RESID 94 (W): N 124.491 124.491 128.800 -4.309 RESID 94 (W): HA 5.666 5.666 4.814 0.852 RESID 94 (W): CA 52.205 52.205 54.962 -2.757 RESID 94 (W): CB 33.668 33.668 30.584 3.084 RESID 94 (W): H 9.071 9.071 9.234 -0.163 RESID 95 (F): N 122.179 122.179 122.920 -0.741 RESID 95 (F): HA 5.670 5.670 4.949 0.721 RESID 95 (F): CA 56.774 56.774 57.157 -0.383 RESID 95 (F): CB 39.449 39.449 40.099 -0.650 RESID 95 (F): H 9.578 9.578 8.334 1.244 RESID 96 (I): N 125.072 125.072 121.972 3.100 RESID 96 (I): HA 5.973 5.973 5.314 0.659 RESID 96 (I): CA 58.427 58.427 59.687 -1.260 RESID 96 (I): CB 45.073 45.073 40.211 4.862 RESID 96 (I): H 9.816 9.816 9.230 0.586 RESID 97 (S): N 124.020 124.020 118.879 5.141 RESID 97 (S): HA 3.623 3.623 4.743 -1.120 RESID 97 (S): CA 61.750 61.750 59.890 1.860 RESID 97 (S): CB 63.711 63.711 63.921 -0.210 RESID 97 (S): H 9.156 9.156 8.539 0.617 RESID 98 (W): N 114.829 114.829 121.736 -6.907 RESID 98 (W): HA 5.339 5.339 5.226 0.113 RESID 98 (W): CA 54.671 54.671 57.361 -2.690 RESID 98 (W): CB 34.751 34.751 31.558 3.193 RESID 98 (W): H 6.619 6.619 7.801 -1.182 RESID 99 (S): N 115.444 115.444 119.308 -3.864 RESID 99 (S): CA 58.045 58.045 57.865 0.180 RESID 99 (S): CB 61.927 61.927 63.315 -1.388 RESID 99 (S): H 8.590 8.590 8.028 0.562 RESID 100 (P): CA 61.925 61.925 62.828 -0.903 RESID 100 (P): CB 34.796 34.796 33.144 1.652 RESID 101 (C): N 121.768 121.768 115.618 6.150 RESID 101 (C): CA 58.659 58.659 57.019 1.640 RESID 101 (C): CB 30.189 30.189 28.977 1.212 RESID 101 (C): H 8.686 8.686 7.818 0.868 RESID 102 (F): N 115.031 115.031 121.928 -6.897 RESID 102 (F): CA 58.960 58.960 57.158 1.802 RESID 102 (F): CB 40.157 40.157 38.814 1.343 RESID 102 (F): H 9.318 9.318 8.719 0.599 RESID 103 (S): N 119.552 119.552 120.481 -0.929 RESID 103 (S): HA 3.713 3.713 4.254 -0.541 RESID 103 (S): CA 63.368 63.368 62.199 1.169 RESID 103 (S): CB 60.539 60.539 63.240 -2.701 RESID 103 (S): H 10.858 10.858 8.830 2.028 RESID 104 (W): N 117.909 117.909 121.211 -3.302 RESID 104 (W): HA 3.776 3.776 4.771 -0.995 RESID 104 (W): CA 59.214 59.214 59.629 -0.415 RESID 104 (W): CB 27.886 27.886 29.049 -1.163 RESID 104 (W): H 7.880 7.880 8.428 -0.548 RESID 105 (G): N 106.359 106.359 108.055 -1.696 RESID 105 (G): CA 46.081 46.081 47.166 -1.085 RESID 105 (G): H 7.468 7.468 8.914 -1.446 RESID 106 (C): N 120.359 120.359 120.408 -0.049 RESID 106 (C): HA 3.859 3.859 4.494 -0.635 RESID 106 (C): CA 67.102 67.102 61.479 5.623 RESID 106 (C): CB 28.718 28.718 25.952 2.766 RESID 106 (C): H 7.366 7.366 7.872 -0.506 RESID 107 (A): N 119.725 119.725 124.524 -4.799 RESID 107 (A): HA 3.865 3.865 4.002 -0.137 RESID 107 (A): CA 56.934 56.934 55.345 1.589 RESID 107 (A): CB 18.443 18.443 18.249 0.194 RESID 107 (A): H 8.719 8.719 8.562 0.157 RESID 108 (G): N 103.829 103.829 106.619 -2.790 RESID 108 (G): CA 46.894 46.894 47.227 -0.333 RESID 108 (G): H 8.555 8.555 8.447 0.108 RESID 109 (E): N 123.162 123.162 122.057 1.105 RESID 109 (E): HA 4.266 4.266 3.862 0.404 RESID 109 (E): CA 59.292 59.292 59.225 0.067 RESID 109 (E): CB 30.382 30.382 29.233 1.149 RESID 109 (E): H 8.023 8.023 7.503 0.520 RESID 110 (V): N 121.866 121.866 119.849 2.017 RESID 110 (V): HA 3.699 3.699 3.709 -0.010 RESID 110 (V): CA 67.043 67.043 65.920 1.123 RESID 110 (V): CB 31.006 31.006 31.358 -0.352 RESID 110 (V): H 8.942 8.942 8.238 0.704 RESID 111 (R): N 120.587 120.587 120.662 -0.075 RESID 111 (R): HA 3.786 3.786 3.743 0.043 RESID 111 (R): CA 60.081 60.081 60.095 -0.014 RESID 111 (R): CB 29.175 29.175 30.082 -0.907 RESID 111 (R): H 8.653 8.653 8.534 0.119 RESID 112 (A): N 120.687 120.687 121.229 -0.542 RESID 112 (A): HA 4.134 4.134 3.969 0.165 RESID 112 (A): CA 55.418 55.418 55.176 0.242 RESID 112 (A): CB 17.991 17.991 18.312 -0.321 RESID 112 (A): H 7.875 7.875 7.814 0.061 RESID 113 (F): N 118.950 118.950 118.898 0.052 RESID 113 (F): HA 4.337 4.337 4.073 0.264 RESID 113 (F): CA 61.376 61.376 61.460 -0.084 RESID 113 (F): CB 39.387 39.387 39.185 0.202 RESID 113 (F): H 8.139 8.139 7.610 0.529 RESID 114 (L): N 120.595 120.595 119.736 0.859 RESID 114 (L): HA 3.800 3.800 3.911 -0.111 RESID 114 (L): CA 57.133 57.133 57.985 -0.852 RESID 114 (L): CB 40.909 40.909 41.776 -0.867 RESID 114 (L): H 8.639 8.639 8.247 0.392 RESID 115 (Q): N 117.666 117.666 118.152 -0.486 RESID 115 (Q): HA 4.023 4.023 3.927 0.096 RESID 115 (Q): CA 58.386 58.386 58.579 -0.193 RESID 115 (Q): CB 28.538 28.538 28.391 0.147 RESID 115 (Q): H 8.167 8.167 8.513 -0.346 RESID 116 (E): N 115.380 115.380 117.496 -2.116 RESID 116 (E): HA 4.322 4.322 4.288 0.034 RESID 116 (E): CA 57.062 57.062 56.254 0.808 RESID 116 (E): CB 30.715 30.715 30.952 -0.237 RESID 116 (E): H 7.448 7.448 7.699 -0.251 RESID 117 (N): N 119.831 119.831 117.381 2.450 RESID 117 (N): HA 5.065 5.065 4.768 0.297 RESID 117 (N): CA 52.185 52.185 52.409 -0.224 RESID 117 (N): CB 38.246 38.246 39.343 -1.097 RESID 117 (N): H 7.632 7.632 7.976 -0.344 RESID 118 (T): N 111.041 111.041 115.109 -4.068 RESID 118 (T): HA 4.317 4.317 4.186 0.131 RESID 118 (T): CA 64.081 64.081 63.732 0.349 RESID 118 (T): CB 68.767 68.767 68.208 0.559 RESID 118 (T): H 8.054 8.054 7.954 0.100 RESID 119 (H): N 120.403 120.403 116.395 4.008 RESID 119 (H): HA 4.289 4.289 4.599 -0.310 RESID 119 (H): CA 56.601 56.601 55.853 0.748 RESID 119 (H): CB 30.320 30.320 29.486 0.834 RESID 119 (H): H 9.248 9.248 8.062 1.186 RESID 120 (V): N 120.001 120.001 118.400 1.601 RESID 120 (V): HA 4.526 4.526 4.629 -0.103 RESID 120 (V): CA 61.890 61.890 59.653 2.237 RESID 120 (V): CB 32.995 32.995 33.884 -0.889 RESID 120 (V): H 7.379 7.379 7.379 -0.000 RESID 121 (R): N 125.312 125.312 127.225 -1.913 RESID 121 (R): HA 4.810 4.810 4.501 0.309 RESID 121 (R): CA 53.067 53.067 55.451 -2.384 RESID 121 (R): CB 30.580 30.580 32.468 -1.888 RESID 121 (R): H 8.775 8.775 8.508 0.267 RESID 122 (L): N 125.483 125.483 123.001 2.482 RESID 122 (L): HA 5.160 5.160 5.306 -0.146 RESID 122 (L): CA 53.301 53.301 52.979 0.322 RESID 122 (L): CB 46.672 46.672 45.335 1.337 RESID 122 (L): H 9.345 9.345 8.714 0.631 RESID 123 (R): N 127.748 127.748 123.884 3.864 RESID 123 (R): HA 4.736 4.736 4.372 0.364 RESID 123 (R): CA 54.167 54.167 54.319 -0.152 RESID 123 (R): CB 32.812 32.812 31.746 1.066 RESID 123 (R): H 9.053 9.053 8.515 0.537 RESID 124 (I): N 123.665 123.665 123.535 0.130 RESID 124 (I): HA 4.442 4.442 4.186 0.256 RESID 124 (I): CA 60.759 60.759 58.524 2.235 RESID 124 (I): CB 41.893 41.893 38.363 3.530 RESID 124 (I): H 9.019 9.019 8.537 0.482 RESID 125 (F): N 126.320 126.320 126.302 0.018 RESID 125 (F): HA 5.165 5.165 5.433 -0.268 RESID 125 (F): CA 55.914 55.914 55.563 0.351 RESID 125 (F): CB 40.819 40.819 41.389 -0.570 RESID 125 (F): H 9.359 9.359 8.144 1.215 RESID 126 (A): N 124.526 124.526 127.700 -3.174 RESID 126 (A): HA 5.816 5.816 5.082 0.734 RESID 126 (A): CA 48.870 48.870 50.382 -1.512 RESID 126 (A): CB 20.334 20.334 19.815 0.519 RESID 126 (A): H 9.091 9.091 8.552 0.539 RESID 127 (A): N 126.272 126.272 128.435 -2.163 RESID 127 (A): HA 4.751 4.751 4.579 0.172 RESID 127 (A): CA 55.468 55.468 53.582 1.886 RESID 127 (A): CB 19.605 19.605 20.007 -0.402 RESID 127 (A): H 9.049 9.049 9.190 -0.141 RESID 128 (R): N 108.570 108.570 118.386 -9.816 RESID 128 (R): CA 54.414 54.414 54.374 0.040 RESID 128 (R): CB 37.206 37.206 32.985 4.221 RESID 128 (R): H 6.741 6.741 7.872 -1.131 RESID 129 (I): N 121.285 121.285 122.805 -1.520 RESID 129 (I): HA 4.291 4.291 4.308 -0.017 RESID 129 (I): CA 60.867 60.867 60.700 0.167 RESID 129 (I): CB 38.829 38.829 38.523 0.306 RESID 129 (I): H 8.340 8.340 8.335 0.005 RESID 130 (Y): N 130.143 130.143 126.420 3.723 RESID 130 (Y): HA 5.335 5.335 4.305 1.030 RESID 130 (Y): CA 56.926 56.926 57.801 -0.875 RESID 130 (Y): CB 38.163 38.163 40.917 -2.754 RESID 130 (Y): H 8.870 8.870 8.428 0.442 RESID 131 (D): N 123.662 123.662 122.587 1.075 RESID 131 (D): HA 3.667 3.667 4.746 -1.079 RESID 131 (D): CA 54.713 54.713 53.952 0.761 RESID 131 (D): CB 38.901 38.901 43.080 -4.179 RESID 131 (D): H 8.123 8.123 8.127 -0.004 RESID 132 (Y): N 116.852 116.852 117.086 -0.234 RESID 132 (Y): HA 3.915 3.915 4.721 -0.806 RESID 132 (Y): CA 59.468 59.468 57.955 1.513 RESID 132 (Y): CB 39.037 39.037 38.396 0.641 RESID 132 (Y): H 6.448 6.448 7.331 -0.883 RESID 133 (D): N 116.930 116.930 121.481 -4.551 RESID 133 (D): CA 50.165 50.165 50.972 -0.807 RESID 133 (D): CB 42.782 42.782 40.643 2.139 RESID 133 (D): H 7.005 7.005 7.539 -0.534 RESID 134 (P): HA 4.103 4.103 4.398 -0.295 RESID 134 (P): CA 63.701 63.701 64.359 -0.658 RESID 134 (P): CB 32.090 32.090 32.032 0.058 RESID 135 (L): N 120.252 120.252 118.140 2.112 RESID 135 (L): HA 4.698 4.698 3.921 0.777 RESID 135 (L): CA 54.381 54.381 56.750 -2.369 RESID 135 (L): CB 39.744 39.744 41.110 -1.366 RESID 135 (L): H 8.456 8.456 7.932 0.524 RESID 136 (Y): N 117.432 117.432 118.564 -1.132 RESID 136 (Y): HA 4.061 4.061 4.007 0.054 RESID 136 (Y): CA 61.058 61.058 59.753 1.305 RESID 136 (Y): CB 37.580 37.580 37.078 0.502 RESID 136 (Y): H 8.028 8.028 7.758 0.270 RESID 137 (K): N 122.000 122.000 118.984 3.016 RESID 137 (K): CA 60.299 60.299 59.096 1.203 RESID 137 (K): CB 30.798 30.798 31.648 -0.850 RESID 137 (K): H 7.503 7.503 7.134 0.369 RESID 138 (E): N 121.833 121.833 119.022 2.811 RESID 138 (E): CA 59.841 59.841 59.288 0.553 RESID 138 (E): CB 27.469 27.469 29.217 -1.748 RESID 138 (E): H 8.752 8.752 7.740 1.012 RESID 139 (A): N 119.592 119.592 121.375 -1.783 RESID 139 (A): HA 3.846 3.846 4.164 -0.318 RESID 139 (A): CA 55.140 55.140 55.100 0.040 RESID 139 (A): CB 20.255 20.255 18.513 1.742 RESID 139 (A): H 7.682 7.682 7.670 0.012 RESID 140 (L): N 116.268 116.268 119.817 -3.549 RESID 140 (L): CA 58.193 58.193 58.194 -0.001 RESID 140 (L): CB 41.095 41.095 41.625 -0.530 RESID 140 (L): H 7.175 7.175 7.704 -0.529 RESID 141 (Q): N 117.550 117.550 117.704 -0.154 RESID 141 (Q): HA 3.719 3.719 4.047 -0.328 RESID 141 (Q): CA 59.051 59.051 57.935 1.116 RESID 141 (Q): CB 27.594 27.594 28.291 -0.697 RESID 141 (Q): H 8.322 8.322 7.749 0.573 RESID 142 (M): N 118.520 118.520 119.500 -0.980 RESID 142 (M): HA 4.135 4.135 4.084 0.051 RESID 142 (M): CA 59.051 59.051 58.860 0.191 RESID 142 (M): CB 33.170 33.170 32.685 0.485 RESID 142 (M): H 8.241 8.241 8.164 0.077 RESID 143 (L): N 118.659 118.659 118.497 0.162 RESID 143 (L): HA 4.292 4.292 4.082 0.210 RESID 143 (L): CA 58.115 58.115 57.756 0.359 RESID 143 (L): CB 41.377 41.377 41.782 -0.405 RESID 143 (L): H 7.932 7.932 8.233 -0.301 RESID 144 (R): N 121.294 121.294 119.415 1.879 RESID 144 (R): HA 4.426 4.426 3.948 0.478 RESID 144 (R): CA 58.989 58.989 59.160 -0.171 RESID 144 (R): CB 28.108 28.108 29.981 -1.873 RESID 144 (R): H 7.968 7.968 7.665 0.303 RESID 145 (D): N 122.553 122.553 116.925 5.628 RESID 145 (D): HA 4.429 4.429 4.543 -0.114 RESID 145 (D): CA 56.578 56.578 55.525 1.053 RESID 145 (D): CB 39.590 39.590 41.163 -1.573 RESID 145 (D): H 8.868 8.868 7.851 1.017 RESID 146 (A): N 120.102 120.102 121.944 -1.842 RESID 146 (A): HA 4.418 4.418 4.345 0.073 RESID 146 (A): CA 52.034 52.034 52.371 -0.337 RESID 146 (A): CB 19.295 19.295 20.318 -1.023 RESID 146 (A): H 7.737 7.737 7.783 -0.046 RESID 147 (G): N 105.039 105.039 106.644 -1.605 RESID 147 (G): CA 44.864 44.864 45.032 -0.168 RESID 147 (G): H 7.966 7.966 7.684 0.282 RESID 148 (A): N 124.181 124.181 122.190 1.991 RESID 148 (A): HA 4.689 4.689 4.797 -0.108 RESID 148 (A): CA 51.459 51.459 50.824 0.635 RESID 148 (A): CB 18.479 18.479 22.063 -3.584 RESID 148 (A): H 8.051 8.051 7.655 0.396 RESID 149 (Q): N 122.185 122.185 119.121 3.064 RESID 149 (Q): HA 4.439 4.439 4.616 -0.177 RESID 149 (Q): CA 54.955 54.955 54.544 0.411 RESID 149 (Q): CB 29.421 29.421 30.554 -1.133 RESID 149 (Q): H 7.953 7.953 8.116 -0.163 RESID 150 (V): N 127.399 127.399 124.912 2.487 RESID 150 (V): HA 4.752 4.752 4.686 0.066 RESID 150 (V): CA 61.439 61.439 61.258 0.181 RESID 150 (V): CB 33.178 33.178 32.355 0.823 RESID 150 (V): H 8.658 8.658 8.545 0.113 RESID 151 (S): N 120.616 120.616 121.204 -0.588 RESID 151 (S): HA 5.179 5.179 4.912 0.267 RESID 151 (S): CA 56.981 56.981 56.753 0.228 RESID 151 (S): CB 66.538 66.538 66.105 0.433 RESID 151 (S): H 8.737 8.737 8.410 0.327 RESID 152 (I): N 123.180 123.180 121.501 1.679 RESID 152 (I): HA 5.147 5.147 4.617 0.530 RESID 152 (I): CA 56.518 56.518 58.890 -2.372 RESID 152 (I): CB 37.080 37.080 38.154 -1.074 RESID 152 (I): H 8.672 8.672 8.569 0.103 RESID 153 (M): N 123.477 123.477 127.701 -4.224 RESID 153 (M): HA 3.886 3.886 4.137 -0.251 RESID 153 (M): CA 59.053 59.053 56.655 2.398 RESID 153 (M): CB 34.793 34.793 32.650 2.143 RESID 153 (M): H 8.314 8.314 8.229 0.085 RESID 154 (T): N 117.621 117.621 115.561 2.060 RESID 154 (T): HA 4.951 4.951 4.830 0.121 RESID 154 (T): CA 60.436 60.436 59.916 0.520 RESID 154 (T): CB 72.370 72.370 71.972 0.397 RESID 154 (T): H 9.630 9.630 7.899 1.731 RESID 155 (Y): N 121.751 121.751 124.034 -2.283 RESID 155 (Y): HA 4.099 4.099 4.157 -0.058 RESID 155 (Y): CA 64.439 64.439 62.392 2.047 RESID 155 (Y): CB 39.286 39.286 38.301 0.985 RESID 155 (Y): H 9.769 9.769 9.160 0.609 RESID 156 (D): N 115.555 115.555 117.687 -2.132 RESID 156 (D): HA 4.108 4.108 4.226 -0.118 RESID 156 (D): CA 58.260 58.260 58.093 0.167 RESID 156 (D): CB 40.618 40.618 40.511 0.107 RESID 156 (D): H 8.230 8.230 8.514 -0.284 RESID 157 (E): N 117.678 117.678 120.262 -2.584 RESID 157 (E): HA 3.870 3.870 4.037 -0.167 RESID 157 (E): CA 60.507 60.507 59.297 1.210 RESID 157 (E): CB 31.048 31.048 29.517 1.531 RESID 157 (E): H 7.470 7.470 7.564 -0.094 RESID 158 (F): N 119.869 119.869 119.152 0.717 RESID 158 (F): HA 3.829 3.829 4.138 -0.309 RESID 158 (F): CA 62.776 62.776 62.004 0.772 RESID 158 (F): CB 39.907 39.907 38.752 1.155 RESID 158 (F): H 8.077 8.077 8.780 -0.703 RESID 159 (K): N 118.859 118.859 119.746 -0.887 RESID 159 (K): HA 3.917 3.917 3.870 0.047 RESID 159 (K): CA 59.231 59.231 60.257 -1.026 RESID 159 (K): CB 31.963 31.963 32.184 -0.221 RESID 159 (K): H 8.273 8.273 7.681 0.592 RESID 160 (H): N 115.889 115.889 119.386 -3.497 RESID 160 (H): HA 4.159 4.159 4.204 -0.045 RESID 160 (H): CA 59.981 59.981 59.249 0.732 RESID 160 (H): CB 27.930 27.930 29.381 -1.451 RESID 160 (H): H 7.695 7.695 7.767 -0.072 RESID 161 (C): N 118.188 118.188 118.614 -0.426 RESID 161 (C): HA 3.789 3.789 3.238 0.551 RESID 161 (C): CA 63.794 63.794 63.079 0.715 RESID 161 (C): CB 27.886 27.886 26.214 1.672 RESID 161 (C): H 7.885 7.885 8.069 -0.184 RESID 162 (W): N 122.741 122.741 122.010 0.731 RESID 162 (W): HA 3.764 3.764 3.398 0.366 RESID 162 (W): CA 59.717 59.717 59.632 0.085 RESID 162 (W): CB 28.593 28.593 28.871 -0.278 RESID 162 (W): H 8.040 8.040 8.030 0.010 RESID 163 (D): N 113.796 113.796 116.713 -2.917 RESID 163 (D): HA 4.126 4.126 3.317 0.809 RESID 163 (D): CA 56.929 56.929 55.987 0.942 RESID 163 (D): CB 40.535 40.535 40.114 0.421 RESID 163 (D): H 8.319 8.319 8.185 0.134 RESID 164 (T): N 112.008 112.008 115.310 -3.302 RESID 164 (T): HA 3.803 3.803 4.054 -0.251 RESID 164 (T): CA 65.164 65.164 64.170 0.994 RESID 164 (T): CB 70.171 70.171 69.282 0.888 RESID 164 (T): H 7.494 7.494 7.444 0.050 RESID 165 (F): N 115.079 115.079 118.697 -3.618 RESID 165 (F): HA 4.535 4.535 4.328 0.207 RESID 165 (F): CA 57.969 57.969 58.252 -0.283 RESID 165 (F): CB 40.368 40.368 39.229 1.139 RESID 165 (F): H 8.235 8.235 7.639 0.596 RESID 166 (V): N 118.432 118.432 115.830 2.602 RESID 166 (V): HA 4.025 4.025 3.873 0.152 RESID 166 (V): CA 61.001 61.001 60.404 0.597 RESID 166 (V): CB 31.355 31.355 34.774 -3.419 RESID 166 (V): H 6.838 6.838 6.746 0.092 RESID 167 (D): N 126.263 126.263 127.317 -1.054 RESID 167 (D): HA 3.848 3.848 4.522 -0.674 RESID 167 (D): CA 51.630 51.630 52.889 -1.259 RESID 167 (D): CB 38.080 38.080 39.503 -1.423 RESID 167 (D): H 8.498 8.498 8.980 -0.482 RESID 168 (H): N 119.890 119.890 116.713 3.177 RESID 168 (H): HA 4.346 4.346 4.240 0.106 RESID 168 (H): CA 56.575 56.575 57.415 -0.840 RESID 168 (H): CB 32.462 32.462 29.384 3.078 RESID 168 (H): H 6.977 6.977 7.872 -0.895 RESID 169 (Q): N 119.254 119.254 113.675 5.579 RESID 169 (Q): HA 3.723 3.723 3.988 -0.265 RESID 169 (Q): CA 56.770 56.770 56.783 -0.013 RESID 169 (Q): CB 26.521 26.521 27.590 -1.069 RESID 169 (Q): H 9.126 9.126 8.520 0.606 RESID 170 (G): N 111.911 111.911 102.295 9.616 RESID 170 (G): CA 44.824 44.824 44.192 0.632 RESID 170 (G): H 11.556 11.556 6.302 5.254 RESID 171 (C): N 123.390 123.390 120.423 2.967 RESID 171 (C): HA 4.716 4.716 4.920 -0.204 RESID 171 (C): CA 57.785 57.785 56.136 1.649 RESID 171 (C): CB 27.904 27.904 28.397 -0.493 RESID 171 (C): H 8.044 8.044 7.213 0.831 RESID 172 (P): HA 4.618 4.618 4.631 -0.013 RESID 172 (P): CA 61.858 61.858 63.237 -1.379 RESID 172 (P): CB 32.529 32.529 32.120 0.409 RESID 173 (F): N 121.101 121.101 120.723 0.378 RESID 173 (F): HA 2.656 2.656 4.178 -1.522 RESID 173 (F): CA 57.541 57.541 55.715 1.826 RESID 173 (F): CB 38.746 38.746 38.412 0.334 RESID 173 (F): H 8.842 8.842 7.775 1.067 RESID 174 (Q): N 129.493 129.493 125.727 3.766 RESID 174 (Q): HA 4.317 4.317 4.161 0.156 RESID 174 (Q): CA 50.795 50.795 52.617 -1.822 RESID 174 (Q): CB 29.097 29.097 28.077 1.020 RESID 174 (Q): H 7.250 7.250 8.041 -0.791 RESID 175 (P): HA 2.914 2.914 3.888 -0.974 RESID 175 (P): CA 62.423 62.423 62.364 0.059 RESID 176 (W): N 118.133 118.133 120.902 -2.769 RESID 176 (W): HA 4.633 4.633 4.874 -0.241 RESID 176 (W): CA 55.162 55.162 55.279 -0.117 RESID 176 (W): CB 28.889 28.889 29.497 -0.609 RESID 176 (W): H 5.591 5.591 7.175 -1.584 RESID 177 (D): N 121.814 121.814 122.005 -0.191 RESID 177 (D): HA 4.397 4.397 4.699 -0.302 RESID 177 (D): CA 56.172 56.172 54.319 1.853 RESID 177 (D): CB 40.675 40.675 39.297 1.378 RESID 177 (D): H 8.848 8.848 8.625 0.223 RESID 178 (G): N 111.875 111.875 110.392 1.483 RESID 178 (G): CA 45.666 45.666 45.441 0.225 RESID 178 (G): H 8.987 8.987 8.059 0.928 RESID 179 (L): N 121.470 121.470 123.058 -1.588 RESID 179 (L): HA 4.488 4.488 4.258 0.230 RESID 179 (L): CA 60.782 60.782 58.284 2.498 RESID 179 (L): CB 42.229 42.229 41.578 0.651 RESID 179 (L): H 7.148 7.148 8.097 -0.949 RESID 180 (D): N 119.476 119.476 118.583 0.893 RESID 180 (D): HA 4.492 4.492 4.333 0.159 RESID 180 (D): CA 57.939 57.939 58.237 -0.298 RESID 180 (D): CB 40.713 40.713 40.138 0.575 RESID 180 (D): H 8.874 8.874 8.675 0.199 RESID 181 (E): N 122.379 122.379 120.105 2.274 RESID 181 (E): HA 4.012 4.012 3.965 0.047 RESID 181 (E): CA 59.969 59.969 59.810 0.159 RESID 181 (E): CB 28.926 28.926 29.490 -0.564 RESID 181 (E): H 8.712 8.712 7.744 0.968 RESID 182 (H): N 118.572 118.572 117.560 1.012 RESID 182 (H): HA 4.754 4.754 4.331 0.423 RESID 182 (H): CA 59.029 59.029 60.171 -1.142 RESID 182 (H): CB 28.848 28.848 29.849 -1.001 RESID 182 (H): H 8.854 8.854 8.720 0.134 RESID 183 (S): N 116.329 116.329 115.807 0.522 RESID 183 (S): HA 4.554 4.554 4.313 0.241 RESID 183 (S): CA 63.604 63.604 62.228 1.376 RESID 183 (S): CB 65.216 65.216 62.553 2.663 RESID 183 (S): H 8.665 8.665 8.563 0.102 RESID 184 (Q): N 122.215 122.215 120.920 1.295 RESID 184 (Q): HA 4.247 4.247 4.098 0.149 RESID 184 (Q): CA 58.960 58.960 58.734 0.226 RESID 184 (Q): CB 28.935 28.935 28.798 0.137 RESID 184 (Q): H 8.714 8.714 8.401 0.313 RESID 185 (A): N 124.432 124.432 123.640 0.792 RESID 185 (A): HA 4.284 4.284 4.086 0.198 RESID 185 (A): CA 55.469 55.469 54.901 0.568 RESID 185 (A): CB 18.374 18.374 18.234 0.140 RESID 185 (A): H 8.258 8.258 7.925 0.333 RESID 186 (L): N 119.941 119.941 119.463 0.478 RESID 186 (L): HA 4.212 4.212 3.901 0.311 RESID 186 (L): CA 58.216 58.216 58.340 -0.124 RESID 186 (L): CB 42.764 42.764 41.368 1.395 RESID 186 (L): H 8.953 8.953 8.576 0.377 RESID 187 (S): N 116.987 116.987 114.172 2.815 RESID 187 (S): HA 4.039 4.039 4.077 -0.038 RESID 187 (S): CA 63.302 63.302 61.982 1.320 RESID 187 (S): CB 62.760 62.760 62.909 -0.149 RESID 187 (S): H 8.935 8.935 8.461 0.474 RESID 188 (G): N 110.215 110.215 109.448 0.767 RESID 188 (G): CA 47.154 47.154 46.422 0.732 RESID 188 (G): H 8.228 8.228 7.868 0.360 RESID 189 (R): N 122.994 122.994 123.171 -0.177 RESID 189 (R): HA 4.237 4.237 4.047 0.190 RESID 189 (R): CA 59.559 59.559 58.986 0.573 RESID 189 (R): CB 30.395 30.395 29.992 0.403 RESID 189 (R): H 7.838 7.838 8.067 -0.229 RESID 190 (L): N 119.765 119.765 119.573 0.192 RESID 190 (L): HA 4.238 4.238 4.044 0.194 RESID 190 (L): CA 58.219 58.219 58.668 -0.449 RESID 190 (L): CB 41.242 41.242 41.883 -0.641 RESID 190 (L): H 8.791 8.791 7.797 0.994 RESID 191 (R): N 118.427 118.427 119.029 -0.602 RESID 191 (R): HA 4.043 4.043 3.889 0.154 RESID 191 (R): CA 59.782 59.782 59.439 0.343 RESID 191 (R): CB 30.191 30.191 30.117 0.074 RESID 191 (R): H 8.305 8.305 7.831 0.474 RESID 192 (A): N 119.414 119.414 120.650 -1.236 RESID 192 (A): HA 4.217 4.217 4.096 0.121 RESID 192 (A): CA 54.716 54.716 54.571 0.145 RESID 192 (A): CB 18.165 18.165 18.699 -0.534 RESID 192 (A): H 7.414 7.414 7.561 -0.147 RESID 193 (I): N 118.949 118.949 119.993 -1.044 RESID 193 (I): HA 3.770 3.770 3.762 0.008 RESID 193 (I): CA 64.838 64.838 64.507 0.330 RESID 193 (I): CB 39.446 39.446 37.972 1.474 RESID 193 (I): H 7.896 7.896 7.676 0.220 RESID 194 (L): N 116.435 116.435 116.651 -0.216 RESID 194 (L): HA 4.273 4.273 4.124 0.149 RESID 194 (L): CA 55.713 55.713 55.539 0.174 RESID 194 (L): CB 40.471 40.471 41.925 -1.454 RESID 194 (L): H 8.296 8.296 7.786 0.510 RESID 195 (Q): N 118.580 118.580 116.808 1.772 RESID 195 (Q): HA 4.335 4.335 4.028 0.307 RESID 195 (Q): CA 56.417 56.417 56.955 -0.538 RESID 195 (Q): CB 28.598 28.598 27.009 1.589 RESID 195 (Q): H 7.921 7.921 8.047 -0.126 RESID 196 (N): N 118.941 118.941 120.969 -2.028 RESID 196 (N): HA 4.702 4.702 4.779 -0.077 RESID 196 (N): CA 53.450 53.450 52.655 0.795 RESID 196 (N): CB 38.825 38.825 40.839 -2.014 RESID 196 (N): H 8.078 8.078 8.393 -0.315 RESID 197 (Q): N 120.984 120.984 119.387 1.597 RESID 197 (Q): HA 4.356 4.356 4.063 0.293 RESID 197 (Q): CA 56.166 56.166 56.297 -0.131 RESID 197 (Q): CB 29.496 29.496 28.263 1.233 RESID 197 (Q): H 8.526 8.526 8.704 -0.178 RESID 198 (G): N 109.565 109.565 110.793 -1.228 RESID 198 (G): CA 45.384 45.384 44.996 0.388 RESID 198 (G): H 8.467 8.467 8.385 0.082 N HA C CA CB H RESID 3 (A): 0.640 -0.072 ----- 0.567 0.103 0.522 RESID 4 (S): -2.507 0.170 ----- -1.037 0.521 -0.159 RESID 5 (P): ----- 0.079 ----- -0.728 0.296 ----- RESID 6 (A): 2.561 0.131 ----- -0.618 0.396 0.616 RESID 7 (S): 3.124 0.334 ----- -0.141 1.247 -0.239 RESID 8 (G): 2.746 ----- ----- -0.332 ----- -0.068 RESID 9 (P): ----- -0.072 ----- 0.068 0.256 ----- RESID 10 (R): 4.568 0.263 ----- -1.813 1.307 0.617 RESID 11 (H): ----- -0.002 ----- -0.116 0.426 ----- RESID 12 (L): -0.008 ----- ----- 0.408 1.680 0.205 RESID 13 (M): 4.305 -0.439 ----- -0.390 2.802 0.445 RESID 14 (D): 4.850 -0.756 ----- -0.732 1.855 -0.083 RESID 15 (P): ----- -0.299 ----- 0.078 -0.555 ----- RESID 16 (H): -0.876 -0.120 ----- -0.763 -0.658 0.077 RESID 17 (I): 3.400 -0.326 ----- -1.560 -1.122 -0.043 RESID 18 (F): -0.642 -0.207 ----- 0.508 0.310 -0.197 RESID 19 (T): -0.172 -0.359 ----- 0.569 -0.347 0.848 RESID 20 (S): -3.296 -0.042 ----- -0.063 0.378 -0.492 RESID 21 (N): -2.671 0.067 ----- 2.746 3.211 -0.344 RESID 22 (F): 2.915 -0.148 ----- -0.985 -2.954 1.071 RESID 23 (N): -5.321 0.472 ----- 0.614 -2.243 -1.104 RESID 24 (N): 2.115 0.220 ----- -0.431 0.006 -0.625 RESID 25 (G): -3.811 ----- ----- 0.206 ----- 0.033 RESID 26 (I): 0.501 0.053 ----- -0.770 1.807 -0.795 RESID 27 (G): 3.490 ----- ----- -0.026 ----- -0.173 RESID 28 (R): -1.503 ----- ----- -1.978 ----- -1.275 RESID 29 (H): ----- ----- ----- 1.042 0.136 0.502 RESID 30 (K): 2.225 0.124 ----- 1.449 1.814 0.694 RESID 31 (T): 3.877 0.481 ----- -0.085 ----- 1.224 RESID 32 (Y): -3.530 -0.108 ----- 0.078 2.889 -0.952 RESID 33 (L): 1.008 -0.259 ----- 1.677 1.659 0.223 RESID 34 (C): 0.482 0.001 ----- 0.422 0.567 0.819 RESID 35 (Y): -1.854 1.144 ----- -0.308 3.446 0.779 RESID 36 (E): -6.527 0.601 ----- 0.776 -0.340 0.356 RESID 37 (V): -0.741 0.528 ----- 0.206 0.362 0.421 RESID 38 (E): -1.620 0.163 ----- -1.043 1.793 0.580 RESID 39 (R): -1.037 1.174 ----- 0.313 0.755 1.076 RESID 40 (L): 1.238 -0.132 ----- 0.138 -2.514 0.906 RESID 41 (D): 2.834 0.066 ----- -0.468 -0.448 -0.218 RESID 42 (N): -0.431 0.017 ----- 0.966 -0.210 0.460 RESID 43 (G): 1.480 ----- ----- -0.004 ----- 0.134 RESID 44 (T): -1.693 0.201 ----- -1.546 0.889 0.385 RESID 45 (S): 0.437 0.179 ----- 0.750 -0.317 0.224 RESID 46 (V): 0.908 0.064 ----- 0.040 0.066 0.693 RESID 47 (K): -1.123 -0.062 ----- 1.483 -0.533 0.315 RESID 48 (M): -2.827 0.623 ----- -1.291 -1.291 0.061 RESID 49 (D): 3.619 -0.163 ----- 0.329 -0.505 -0.217 RESID 50 (Q): -0.562 ----- ----- ----- ----- 0.788 RESID 51 (H): ----- 0.354 ----- -1.306 ----- 0.019 RESID 52 (R): -1.269 0.779 ----- 0.390 0.756 0.237 RESID 53 (G): 3.102 ----- ----- 0.591 ----- 0.277 RESID 54 (F): -2.263 0.409 ----- -0.139 2.312 0.398 RESID 55 (L): -0.434 0.483 ----- 0.728 1.032 0.889 RESID 56 (H): 0.440 0.075 ----- 0.627 0.181 0.360 RESID 57 (N): -0.715 0.098 ----- 0.074 0.072 0.290 RESID 58 (Q): -0.555 0.237 ----- -1.384 0.596 1.046 RESID 59 (A): ----- 0.232 ----- -0.356 1.667 ----- RESID 60 (K): -3.074 -0.418 ----- -0.272 -0.811 0.174 RESID 61 (N): -1.847 -0.245 ----- -1.346 -0.134 0.688 RESID 62 (L): 4.412 -0.515 ----- 0.780 -0.899 0.527 RESID 63 (L): -0.070 -0.257 ----- -0.350 -0.695 -0.012 RESID 64 (C): -2.103 -0.530 ----- -0.936 -0.838 -0.685 RESID 65 (G): 0.018 ----- ----- 0.416 ----- -0.211 RESID 66 (F): 0.677 -0.755 ----- -2.670 -0.260 -0.096 RESID 67 (Y): 2.449 -0.102 ----- 0.016 -0.486 0.095 RESID 69 (R): 0.782 ----- ----- 2.708 -1.536 0.171 RESID 70 (H): 8.490 0.354 ----- 0.850 1.638 1.165 RESID 71 (A): 2.192 -0.668 ----- 0.666 -0.886 0.046 RESID 72 (E): 0.969 -0.762 ----- 1.729 -0.875 4.504 RESID 73 (L): -5.115 -0.284 ----- -1.942 -2.132 -1.593 RESID 74 (R): -0.806 ----- ----- 0.045 -0.620 0.116 RESID 75 (F): -0.486 -0.441 ----- 0.978 -0.729 0.707 RESID 76 (L): 0.903 0.149 ----- 0.899 -2.885 -0.695 RESID 77 (D): -0.537 -0.197 ----- -0.510 -1.054 0.542 RESID 78 (L): 2.578 -0.326 ----- -0.050 0.795 -0.102 RESID 79 (V): -2.427 -0.236 ----- 0.511 -0.142 -0.032 RESID 80 (P): ----- -0.371 ----- 1.157 -1.103 ----- RESID 81 (S): -1.763 0.119 ----- -0.314 1.040 0.234 RESID 82 (L): 1.820 -0.546 ----- 0.017 -2.538 0.437 RESID 83 (Q): -5.279 -0.172 ----- 0.499 -0.297 -0.224 RESID 84 (L): -2.676 -0.441 ----- -1.252 -2.526 0.572 RESID 85 (D): 0.615 0.058 ----- -0.605 1.157 0.196 RESID 86 (P): ----- -0.251 ----- 0.359 -0.441 ----- RESID 87 (A): -1.930 0.383 ----- -2.150 0.576 0.366 RESID 88 (Q): 3.410 0.051 ----- -0.957 -0.453 -0.071 RESID 89 (I): -1.505 0.742 ----- -1.183 0.465 -0.239 RESID 90 (Y): -0.923 0.462 ----- -1.109 -0.816 0.850 RESID 91 (R): -0.504 0.198 ----- -1.564 -0.422 0.746 RESID 92 (V): 3.316 -0.036 ----- -0.945 -0.664 0.651 RESID 93 (T): 0.307 0.563 ----- -1.148 -0.007 0.994 RESID 94 (W): -4.309 0.852 ----- -2.757 3.084 -0.163 RESID 95 (F): -0.741 0.721 ----- -0.383 -0.650 1.244 RESID 96 (I): 3.100 0.659 ----- -1.260 4.862 0.586 RESID 97 (S): 5.141 -1.120 ----- 1.860 -0.210 0.617 RESID 98 (W): -6.907 0.113 ----- -2.690 3.193 -1.182 RESID 99 (S): -3.864 ----- ----- 0.180 -1.388 0.562 RESID 100 (P): ----- ----- ----- -0.903 1.652 ----- RESID 101 (C): 6.150 ----- ----- 1.640 1.212 0.868 RESID 102 (F): -6.897 ----- ----- 1.802 1.343 0.599 RESID 103 (S): -0.929 -0.541 ----- 1.169 -2.701 2.028 RESID 104 (W): -3.302 -0.995 ----- -0.415 -1.163 -0.548 RESID 105 (G): -1.696 ----- ----- -1.085 ----- -1.446 RESID 106 (C): -0.049 -0.635 ----- 5.623 2.766 -0.506 RESID 107 (A): -4.799 -0.137 ----- 1.589 0.194 0.157 RESID 108 (G): -2.790 ----- ----- -0.333 ----- 0.108 RESID 109 (E): 1.105 0.404 ----- 0.067 1.149 0.520 RESID 110 (V): 2.017 -0.010 ----- 1.123 -0.352 0.704 RESID 111 (R): -0.075 0.043 ----- -0.014 -0.907 0.119 RESID 112 (A): -0.542 0.165 ----- 0.242 -0.321 0.061 RESID 113 (F): 0.052 0.264 ----- -0.084 0.202 0.529 RESID 114 (L): 0.859 -0.111 ----- -0.852 -0.867 0.392 RESID 115 (Q): -0.486 0.096 ----- -0.193 0.147 -0.346 RESID 116 (E): -2.116 0.034 ----- 0.808 -0.237 -0.251 RESID 117 (N): 2.450 0.297 ----- -0.224 -1.097 -0.344 RESID 118 (T): -4.068 0.131 ----- 0.349 0.559 0.100 RESID 119 (H): 4.008 -0.310 ----- 0.748 0.834 1.186 RESID 120 (V): 1.601 -0.103 ----- 2.237 -0.889 -0.000 RESID 121 (R): -1.913 0.309 ----- -2.384 -1.888 0.267 RESID 122 (L): 2.482 -0.146 ----- 0.322 1.337 0.631 RESID 123 (R): 3.864 0.364 ----- -0.152 1.066 0.537 RESID 124 (I): 0.130 0.256 ----- 2.235 3.530 0.482 RESID 125 (F): 0.018 -0.268 ----- 0.351 -0.570 1.215 RESID 126 (A): -3.174 0.734 ----- -1.512 0.519 0.539 RESID 127 (A): -2.163 0.172 ----- 1.886 -0.402 -0.141 RESID 128 (R): -9.816 ----- ----- 0.040 4.221 -1.131 RESID 129 (I): -1.520 -0.017 ----- 0.167 0.306 0.005 RESID 130 (Y): 3.723 1.030 ----- -0.875 -2.754 0.442 RESID 131 (D): 1.075 -1.079 ----- 0.761 -4.179 -0.004 RESID 132 (Y): -0.234 -0.806 ----- 1.513 0.641 -0.883 RESID 133 (D): -4.551 ----- ----- -0.807 2.139 -0.534 RESID 134 (P): ----- -0.295 ----- -0.658 0.058 ----- RESID 135 (L): 2.112 0.777 ----- -2.369 -1.366 0.524 RESID 136 (Y): -1.132 0.054 ----- 1.305 0.502 0.270 RESID 137 (K): 3.016 ----- ----- 1.203 -0.850 0.369 RESID 138 (E): 2.811 ----- ----- 0.553 -1.748 1.012 RESID 139 (A): -1.783 -0.318 ----- 0.040 1.742 0.012 RESID 140 (L): -3.549 ----- ----- -0.001 -0.530 -0.529 RESID 141 (Q): -0.154 -0.328 ----- 1.116 -0.697 0.573 RESID 142 (M): -0.980 0.051 ----- 0.191 0.485 0.077 RESID 143 (L): 0.162 0.210 ----- 0.359 -0.405 -0.301 RESID 144 (R): 1.879 0.478 ----- -0.171 -1.873 0.303 RESID 145 (D): 5.628 -0.114 ----- 1.053 -1.573 1.017 RESID 146 (A): -1.842 0.073 ----- -0.337 -1.023 -0.046 RESID 147 (G): -1.605 ----- ----- -0.168 ----- 0.282 RESID 148 (A): 1.991 -0.108 ----- 0.635 -3.584 0.396 RESID 149 (Q): 3.064 -0.177 ----- 0.411 -1.133 -0.163 RESID 150 (V): 2.487 0.066 ----- 0.181 0.823 0.113 RESID 151 (S): -0.588 0.267 ----- 0.228 0.433 0.327 RESID 152 (I): 1.679 0.530 ----- -2.372 -1.074 0.103 RESID 153 (M): -4.224 -0.251 ----- 2.398 2.143 0.085 RESID 154 (T): 2.060 0.121 ----- 0.520 0.397 1.731 RESID 155 (Y): -2.283 -0.058 ----- 2.047 0.985 0.609 RESID 156 (D): -2.132 -0.118 ----- 0.167 0.107 -0.284 RESID 157 (E): -2.584 -0.167 ----- 1.210 1.531 -0.094 RESID 158 (F): 0.717 -0.309 ----- 0.772 1.155 -0.703 RESID 159 (K): -0.887 0.047 ----- -1.026 -0.221 0.592 RESID 160 (H): -3.497 -0.045 ----- 0.732 -1.451 -0.072 RESID 161 (C): -0.426 0.551 ----- 0.715 1.672 -0.184 RESID 162 (W): 0.731 0.366 ----- 0.085 -0.278 0.010 RESID 163 (D): -2.917 0.809 ----- 0.942 0.421 0.134 RESID 164 (T): -3.302 -0.251 ----- 0.994 0.888 0.050 RESID 165 (F): -3.618 0.207 ----- -0.283 1.139 0.596 RESID 166 (V): 2.602 0.152 ----- 0.597 -3.419 0.092 RESID 167 (D): -1.054 -0.674 ----- -1.259 -1.423 -0.482 RESID 168 (H): 3.177 0.106 ----- -0.840 3.078 -0.895 RESID 169 (Q): 5.579 -0.265 ----- -0.013 -1.069 0.606 RESID 170 (G): 9.616 ----- ----- 0.632 ----- 5.254 RESID 171 (C): 2.967 -0.204 ----- 1.649 -0.493 0.831 RESID 172 (P): ----- -0.013 ----- -1.379 0.409 ----- RESID 173 (F): 0.378 -1.522 ----- 1.826 0.334 1.067 RESID 174 (Q): 3.766 0.156 ----- -1.822 1.020 -0.791 RESID 175 (P): ----- -0.974 ----- 0.059 ----- ----- RESID 176 (W): -2.769 -0.241 ----- -0.117 -0.609 -1.584 RESID 177 (D): -0.191 -0.302 ----- 1.853 1.378 0.223 RESID 178 (G): 1.483 ----- ----- 0.225 ----- 0.928 RESID 179 (L): -1.588 0.230 ----- 2.498 0.651 -0.949 RESID 180 (D): 0.893 0.159 ----- -0.298 0.575 0.199 RESID 181 (E): 2.274 0.047 ----- 0.159 -0.564 0.968 RESID 182 (H): 1.012 0.423 ----- -1.142 -1.001 0.134 RESID 183 (S): 0.522 0.241 ----- 1.376 2.663 0.102 RESID 184 (Q): 1.295 0.149 ----- 0.226 0.137 0.313 RESID 185 (A): 0.792 0.198 ----- 0.568 0.140 0.333 RESID 186 (L): 0.478 0.311 ----- -0.124 1.395 0.377 RESID 187 (S): 2.815 -0.038 ----- 1.320 -0.149 0.474 RESID 188 (G): 0.767 ----- ----- 0.732 ----- 0.360 RESID 189 (R): -0.177 0.190 ----- 0.573 0.403 -0.229 RESID 190 (L): 0.192 0.194 ----- -0.449 -0.641 0.994 RESID 191 (R): -0.602 0.154 ----- 0.343 0.074 0.474 RESID 192 (A): -1.236 0.121 ----- 0.145 -0.534 -0.147 RESID 193 (I): -1.044 0.008 ----- 0.330 1.474 0.220 RESID 194 (L): -0.216 0.149 ----- 0.174 -1.454 0.510 RESID 195 (Q): 1.772 0.307 ----- -0.538 1.589 -0.126 RESID 196 (N): -2.028 -0.077 ----- 0.795 -2.014 -0.315 RESID 197 (Q): 1.597 0.293 ----- -0.131 1.233 -0.178 RESID 198 (G): -1.228 ----- ----- 0.388 ----- 0.082 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 182 Average Difference: -0.024 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 193 Average Difference: -0.046 +/- 0.409 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: 1.133 ppm Count: 195 Average Difference: -0.093 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 178 Average Difference: -0.111 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 184 Average Difference: -0.240 +/- 0.763 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.384 -0.010 RESID 2 (E): CA 56.348 56.348 57.347 -0.999 RESID 2 (E): CB 30.453 30.453 30.780 -0.327 RESID 3 (A): N 125.932 125.932 120.839 5.093 RESID 3 (A): HA 4.350 4.350 4.430 -0.080 RESID 3 (A): CA 52.407 52.407 52.168 0.239 RESID 3 (A): CB 19.580 19.580 19.442 0.139 RESID 3 (A): H 8.526 8.526 7.700 0.826 RESID 4 (S): N 116.729 116.729 114.253 2.476 RESID 4 (S): HA 4.766 4.766 4.238 0.528 RESID 4 (S): CA 56.283 56.283 58.237 -1.954 RESID 4 (S): CB 63.278 63.278 63.423 -0.145 RESID 4 (S): H 8.397 8.397 8.390 0.007 RESID 5 (P): HA 4.446 4.446 4.251 0.195 RESID 5 (P): CA 63.306 63.306 63.722 -0.416 RESID 5 (P): CB 32.097 32.097 31.841 0.256 RESID 6 (A): N 124.236 124.236 125.435 -1.199 RESID 6 (A): HA 4.333 4.333 4.700 -0.367 RESID 6 (A): CA 52.563 52.563 52.375 0.188 RESID 6 (A): CB 19.334 19.334 20.745 -1.411 RESID 6 (A): H 8.411 8.411 8.162 0.249 RESID 7 (S): N 114.497 114.497 115.730 -1.233 RESID 7 (S): HA 4.475 4.475 4.414 0.061 RESID 7 (S): CA 58.258 58.258 58.929 -0.671 RESID 7 (S): CB 64.174 64.174 63.602 0.572 RESID 7 (S): H 8.195 8.195 8.227 -0.032 RESID 8 (G): N 110.497 110.497 112.372 -1.875 RESID 8 (G): CA 44.846 44.846 45.231 -0.385 RESID 8 (G): H 8.226 8.226 8.195 0.031 RESID 9 (P): HA 4.449 4.449 4.527 -0.078 RESID 9 (P): CA 63.434 63.434 62.284 1.150 RESID 9 (P): CB 32.193 32.193 32.476 -0.283 RESID 10 (R): N 120.534 120.534 125.326 -4.792 RESID 10 (R): HA 4.341 4.341 4.524 -0.183 RESID 10 (R): CA 56.016 56.016 56.085 -0.069 RESID 10 (R): CB 30.809 30.809 31.367 -0.558 RESID 10 (R): H 8.469 8.469 8.696 -0.227 RESID 11 (H): HA 4.825 4.825 4.282 0.543 RESID 11 (H): CA 55.461 55.461 56.294 -0.833 RESID 11 (H): CB 30.191 30.191 30.009 0.182 RESID 12 (L): N 122.284 122.284 122.156 0.128 RESID 12 (L): CA 53.609 53.609 53.208 0.401 RESID 12 (L): CB 45.030 45.030 43.009 2.021 RESID 12 (L): H 8.250 8.250 7.978 0.272 RESID 13 (M): N 121.493 121.493 117.537 3.956 RESID 13 (M): HA 4.038 4.038 4.637 -0.599 RESID 13 (M): CA 54.449 54.449 55.500 -1.051 RESID 13 (M): CB 35.015 35.015 34.162 0.853 RESID 13 (M): H 8.955 8.955 7.761 1.194 RESID 14 (D): N 127.113 127.113 120.429 6.684 RESID 14 (D): HA 4.100 4.100 4.757 -0.657 RESID 14 (D): CA 52.456 52.456 53.514 -1.058 RESID 14 (D): CB 42.510 42.510 41.793 0.717 RESID 14 (D): H 8.514 8.514 8.603 -0.089 RESID 15 (P): HA 3.853 3.853 4.112 -0.259 RESID 15 (P): CA 66.654 66.654 66.358 0.297 RESID 15 (P): CB 31.651 31.651 32.115 -0.464 RESID 16 (H): N 115.776 115.776 116.212 -0.436 RESID 16 (H): HA 4.278 4.278 4.439 -0.161 RESID 16 (H): CA 58.918 58.918 59.873 -0.955 RESID 16 (H): CB 29.208 29.208 29.665 -0.457 RESID 16 (H): H 8.591 8.591 8.454 0.137 RESID 17 (I): N 122.675 122.675 119.131 3.544 RESID 17 (I): HA 3.484 3.484 3.759 -0.275 RESID 17 (I): CA 63.226 63.226 64.674 -1.448 RESID 17 (I): CB 36.097 36.097 36.778 -0.681 RESID 17 (I): H 7.558 7.558 8.364 -0.806 RESID 18 (F): N 120.513 120.513 121.168 -0.655 RESID 18 (F): HA 4.003 4.003 4.243 -0.240 RESID 18 (F): CA 62.804 62.804 61.435 1.369 RESID 18 (F): CB 39.640 39.640 39.778 -0.138 RESID 18 (F): H 7.831 7.831 7.887 -0.056 RESID 19 (T): N 114.555 114.555 114.990 -0.435 RESID 19 (T): HA 3.657 3.657 4.244 -0.587 RESID 19 (T): CA 66.485 66.485 65.995 0.490 RESID 19 (T): CB 68.345 68.345 68.579 -0.234 RESID 19 (T): H 9.036 9.036 8.359 0.677 RESID 20 (S): N 113.030 113.030 116.542 -3.512 RESID 20 (S): HA 4.062 4.062 4.174 -0.112 RESID 20 (S): CA 60.610 60.610 60.629 -0.019 RESID 20 (S): CB 63.843 63.843 63.476 0.367 RESID 20 (S): H 7.809 7.809 8.096 -0.287 RESID 21 (N): N 115.629 115.629 120.256 -4.627 RESID 21 (N): HA 4.411 4.411 4.313 0.098 RESID 21 (N): CA 56.989 56.989 55.799 1.190 RESID 21 (N): CB 41.580 41.580 38.197 3.383 RESID 21 (N): H 7.362 7.362 7.592 -0.230 RESID 22 (F): N 117.773 117.773 114.538 3.235 RESID 22 (F): HA 4.273 4.273 4.595 -0.322 RESID 22 (F): CA 56.460 56.460 56.630 -0.170 RESID 22 (F): CB 37.830 37.830 38.975 -1.145 RESID 22 (F): H 8.296 8.296 7.507 0.789 RESID 23 (N): N 115.026 115.026 121.023 -5.997 RESID 23 (N): HA 4.529 4.529 4.726 -0.197 RESID 23 (N): CA 53.642 53.642 52.351 1.291 RESID 23 (N): CB 36.623 36.623 38.809 -2.187 RESID 23 (N): H 6.097 6.097 7.878 -1.781 RESID 24 (N): N 122.900 122.900 122.940 -0.040 RESID 24 (N): HA 4.433 4.433 4.372 0.061 RESID 24 (N): CA 53.273 53.273 53.926 -0.653 RESID 24 (N): CB 37.892 37.892 38.577 -0.685 RESID 24 (N): H 7.083 7.083 8.133 -1.050 RESID 25 (G): N 105.587 105.587 106.683 -1.096 RESID 25 (G): CA 44.865 44.865 45.155 -0.290 RESID 25 (G): H 8.520 8.520 8.614 -0.094 RESID 26 (I): N 120.182 120.182 119.500 0.682 RESID 26 (I): HA 4.174 4.174 3.965 0.209 RESID 26 (I): CA 60.443 60.443 61.612 -1.169 RESID 26 (I): CB 40.515 40.515 38.734 1.781 RESID 26 (I): H 6.944 6.944 7.500 -0.556 RESID 27 (G): N 111.665 111.665 111.939 -0.274 RESID 27 (G): CA 45.319 45.319 45.024 0.295 RESID 27 (G): H 8.457 8.457 8.499 -0.042 RESID 28 (R): N 117.565 117.565 121.162 -3.597 RESID 28 (R): CA 53.565 53.565 55.241 -1.676 RESID 28 (R): H 6.741 6.741 7.918 -1.177 RESID 29 (H): CA 58.003 58.003 55.770 2.233 RESID 29 (H): CB 29.044 29.044 27.811 1.233 RESID 29 (H): H 8.636 8.636 9.074 -0.438 RESID 30 (K): N 119.344 119.344 121.155 -1.811 RESID 30 (K): HA 4.421 4.421 4.559 -0.138 RESID 30 (K): CA 56.864 56.864 54.233 2.631 RESID 30 (K): CB 35.191 35.191 33.244 1.947 RESID 30 (K): H 7.870 7.870 8.145 -0.275 RESID 31 (T): N 118.233 118.233 113.802 4.431 RESID 31 (T): HA 4.125 4.125 3.857 0.268 RESID 31 (T): CA 63.175 63.175 62.650 0.525 RESID 31 (T): H 8.436 8.436 6.932 1.504 RESID 32 (Y): N 124.026 124.026 125.275 -1.249 RESID 32 (Y): HA 4.936 4.936 5.112 -0.176 RESID 32 (Y): CA 57.501 57.501 56.988 0.513 RESID 32 (Y): CB 44.404 44.404 42.734 1.670 RESID 32 (Y): H 8.244 8.244 9.219 -0.975 RESID 33 (L): N 125.428 125.428 125.125 0.303 RESID 33 (L): HA 5.079 5.079 5.345 -0.266 RESID 33 (L): CA 54.838 54.838 53.255 1.583 RESID 33 (L): CB 46.984 46.984 44.981 2.003 RESID 33 (L): H 9.232 9.232 9.121 0.111 RESID 34 (C): N 125.975 125.975 126.084 -0.109 RESID 34 (C): HA 5.006 5.006 5.244 -0.238 RESID 34 (C): CA 57.145 57.145 55.441 1.704 RESID 34 (C): CB 28.302 28.302 28.441 -0.139 RESID 34 (C): H 9.640 9.640 8.978 0.662 RESID 35 (Y): N 121.183 121.183 119.163 2.020 RESID 35 (Y): HA 6.488 6.488 5.874 0.614 RESID 35 (Y): CA 54.782 54.782 55.319 -0.537 RESID 35 (Y): CB 43.090 43.090 41.719 1.371 RESID 35 (Y): H 9.094 9.094 8.555 0.539 RESID 36 (E): N 115.538 115.538 122.180 -6.642 RESID 36 (E): HA 5.435 5.435 5.030 0.405 RESID 36 (E): CA 55.391 55.391 55.461 -0.070 RESID 36 (E): CB 34.544 34.544 34.444 0.100 RESID 36 (E): H 8.977 8.977 8.650 0.327 RESID 37 (V): N 121.600 121.600 125.227 -3.627 RESID 37 (V): HA 5.159 5.159 4.800 0.359 RESID 37 (V): CA 62.048 62.048 61.106 0.942 RESID 37 (V): CB 35.070 35.070 33.927 1.143 RESID 37 (V): H 9.271 9.271 9.040 0.232 RESID 38 (E): N 125.227 125.227 125.107 0.120 RESID 38 (E): HA 5.218 5.218 5.083 0.135 RESID 38 (E): CA 54.252 54.252 54.004 0.248 RESID 38 (E): CB 34.927 34.927 33.443 1.484 RESID 38 (E): H 9.114 9.114 8.433 0.681 RESID 39 (R): N 124.872 124.872 124.679 0.193 RESID 39 (R): HA 5.365 5.365 4.175 1.190 RESID 39 (R): CA 55.247 55.247 55.824 -0.577 RESID 39 (R): CB 32.565 32.565 31.420 1.145 RESID 39 (R): H 9.215 9.215 8.279 0.936 RESID 40 (L): N 126.510 126.510 127.462 -0.952 RESID 40 (L): HA 4.753 4.753 4.678 0.075 RESID 40 (L): CA 54.323 54.323 53.792 0.531 RESID 40 (L): CB 40.843 40.843 42.005 -1.162 RESID 40 (L): H 8.659 8.659 7.811 0.848 RESID 41 (D): N 124.410 124.410 125.260 -0.850 RESID 41 (D): HA 4.793 4.793 4.679 0.114 RESID 41 (D): CA 53.218 53.218 52.347 0.871 RESID 41 (D): CB 41.733 41.733 41.189 0.544 RESID 41 (D): H 8.575 8.575 8.845 -0.270 RESID 42 (N): N 123.319 123.319 123.127 0.192 RESID 42 (N): HA 4.420 4.420 4.307 0.113 RESID 42 (N): CA 54.173 54.173 53.296 0.877 RESID 42 (N): CB 37.847 37.847 38.258 -0.410 RESID 42 (N): H 9.048 9.048 8.705 0.343 RESID 43 (G): N 106.044 106.044 103.462 2.582 RESID 43 (G): CA 45.394 45.394 44.920 0.474 RESID 43 (G): H 8.548 8.548 8.108 0.440 RESID 44 (T): N 115.893 115.893 121.770 -5.877 RESID 44 (T): HA 4.524 4.524 4.209 0.315 RESID 44 (T): CA 61.285 61.285 63.197 -1.912 RESID 44 (T): CB 70.572 70.572 68.618 1.954 RESID 44 (T): H 7.833 7.833 8.059 -0.226 RESID 45 (S): N 119.589 119.589 123.245 -3.656 RESID 45 (S): HA 4.804 4.804 5.120 -0.316 RESID 45 (S): CA 58.080 58.080 57.373 0.707 RESID 45 (S): CB 64.265 64.265 63.989 0.276 RESID 45 (S): H 8.590 8.590 8.605 -0.015 RESID 46 (V): N 125.827 125.827 126.259 -0.432 RESID 46 (V): HA 4.293 4.293 4.350 -0.057 RESID 46 (V): CA 61.843 61.843 60.952 0.891 RESID 46 (V): CB 33.517 33.517 32.917 0.600 RESID 46 (V): H 9.034 9.034 8.874 0.160 RESID 47 (K): N 126.528 126.528 127.134 -0.606 RESID 47 (K): HA 4.285 4.285 4.224 0.061 RESID 47 (K): CA 57.665 57.665 57.133 0.532 RESID 47 (K): CB 32.792 32.792 32.668 0.124 RESID 47 (K): H 8.738 8.738 8.595 0.143 RESID 48 (M): N 122.645 122.645 125.295 -2.650 RESID 48 (M): HA 5.195 5.195 4.486 0.709 RESID 48 (M): CA 54.747 54.747 56.309 -1.562 RESID 48 (M): CB 32.379 32.379 33.380 -1.001 RESID 48 (M): H 8.334 8.334 8.141 0.193 RESID 49 (D): N 123.713 123.713 119.359 4.354 RESID 49 (D): HA 4.424 4.424 4.633 -0.209 RESID 49 (D): CA 56.610 56.610 55.877 0.733 RESID 49 (D): CB 41.034 41.034 41.064 -0.030 RESID 49 (D): H 8.575 8.575 8.664 -0.089 RESID 50 (Q): N 117.540 117.540 118.585 -1.045 RESID 50 (Q): H 9.110 9.110 8.451 0.659 RESID 51 (H): HA 5.151 5.151 4.774 0.377 RESID 51 (H): CA 54.834 54.834 56.809 -1.974 RESID 51 (H): H 8.031 8.031 8.257 -0.226 RESID 52 (R): N 117.888 117.888 122.066 -4.178 RESID 52 (R): HA 5.237 5.237 4.863 0.374 RESID 52 (R): CA 55.055 55.055 55.263 -0.208 RESID 52 (R): CB 33.054 33.054 31.588 1.466 RESID 52 (R): H 7.685 7.685 7.859 -0.174 RESID 53 (G): N 108.573 108.573 112.382 -3.809 RESID 53 (G): CA 45.708 45.708 44.845 0.863 RESID 53 (G): H 7.529 7.529 7.618 -0.089 RESID 54 (F): N 113.146 113.146 115.352 -2.206 RESID 54 (F): HA 5.995 5.995 5.652 0.343 RESID 54 (F): CA 55.856 55.856 57.198 -1.342 RESID 54 (F): CB 44.363 44.363 41.559 2.804 RESID 54 (F): H 8.287 8.287 7.869 0.418 RESID 55 (L): N 119.389 119.389 120.746 -1.357 RESID 55 (L): HA 4.695 4.695 4.662 0.033 RESID 55 (L): CA 53.712 53.712 53.732 -0.020 RESID 55 (L): CB 46.628 46.628 46.504 0.124 RESID 55 (L): H 9.452 9.452 8.816 0.636 RESID 56 (H): N 114.176 114.176 115.287 -1.111 RESID 56 (H): HA 5.439 5.439 5.192 0.247 RESID 56 (H): CA 53.465 53.465 52.825 0.640 RESID 56 (H): CB 31.467 31.467 32.385 -0.918 RESID 56 (H): H 7.709 7.709 8.413 -0.704 RESID 57 (N): N 116.522 116.522 116.835 -0.313 RESID 57 (N): HA 4.415 4.415 4.249 0.166 RESID 57 (N): CA 54.184 54.184 53.232 0.952 RESID 57 (N): CB 38.662 38.662 38.690 -0.028 RESID 57 (N): H 8.684 8.684 7.972 0.712 RESID 58 (Q): N 122.850 122.850 118.524 4.326 RESID 58 (Q): HA 4.389 4.389 4.297 0.092 RESID 58 (Q): CA 54.853 54.853 55.126 -0.273 RESID 58 (Q): CB 30.382 30.382 28.023 2.359 RESID 58 (Q): H 9.099 9.099 7.831 1.268 RESID 59 (A): HA 4.300 4.300 4.297 0.003 RESID 59 (A): CA 52.504 52.504 54.110 -1.606 RESID 59 (A): CB 19.421 19.421 19.175 0.246 RESID 60 (K): N 119.998 119.998 120.178 -0.180 RESID 60 (K): HA 3.776 3.776 4.339 -0.563 RESID 60 (K): CA 56.301 56.301 55.825 0.475 RESID 60 (K): CB 32.816 32.816 30.781 2.035 RESID 60 (K): H 8.344 8.344 8.440 -0.096 RESID 61 (N): N 119.688 119.688 121.223 -1.535 RESID 61 (N): HA 4.455 4.455 4.849 -0.394 RESID 61 (N): CA 52.904 52.904 52.767 0.137 RESID 61 (N): CB 38.537 38.537 38.708 -0.171 RESID 61 (N): H 8.643 8.643 8.322 0.321 RESID 62 (L): N 124.761 124.761 121.032 3.729 RESID 62 (L): HA 3.934 3.934 4.434 -0.500 RESID 62 (L): CA 57.245 57.245 55.385 1.860 RESID 62 (L): CB 40.943 40.943 41.937 -0.994 RESID 62 (L): H 8.873 8.873 8.535 0.338 RESID 63 (L): N 120.312 120.312 120.744 -0.432 RESID 63 (L): HA 4.199 4.199 4.041 0.158 RESID 63 (L): CA 57.077 57.077 57.267 -0.191 RESID 63 (L): CB 41.257 41.257 41.972 -0.715 RESID 63 (L): H 8.145 8.145 7.951 0.194 RESID 64 (C): N 113.898 113.898 116.895 -2.997 RESID 64 (C): HA 4.171 4.171 4.467 -0.296 RESID 64 (C): CA 57.784 57.784 59.348 -1.564 RESID 64 (C): CB 28.718 28.718 28.064 0.654 RESID 64 (C): H 7.376 7.376 8.013 -0.637 RESID 65 (G): N 108.894 108.894 109.574 -0.680 RESID 65 (G): CA 45.983 45.983 44.957 1.026 RESID 65 (G): H 7.789 7.789 7.804 -0.015 RESID 66 (F): N 118.711 118.711 118.418 0.293 RESID 66 (F): HA 3.917 3.917 4.267 -0.350 RESID 66 (F): CA 55.940 55.940 58.552 -2.612 RESID 66 (F): CB 40.268 40.268 37.746 2.522 RESID 66 (F): H 7.699 7.699 7.857 -0.158 RESID 67 (Y): N 124.623 124.623 125.497 -0.874 RESID 67 (Y): HA 4.300 4.300 4.350 -0.050 RESID 67 (Y): CA 58.764 58.764 56.651 2.113 RESID 67 (Y): CB 38.153 38.153 39.869 -1.716 RESID 67 (Y): H 8.568 8.568 7.971 0.597 RESID 69 (R): N 121.427 121.427 123.327 -1.900 RESID 69 (R): CA 57.057 57.057 54.729 2.328 RESID 69 (R): CB 32.296 32.296 32.667 -0.371 RESID 69 (R): H 8.313 8.313 7.934 0.379 RESID 70 (H): N 128.351 128.351 122.623 5.728 RESID 70 (H): HA 4.782 4.782 4.275 0.507 RESID 70 (H): CA 56.716 56.716 58.443 -1.727 RESID 70 (H): CB 31.776 31.776 31.294 0.482 RESID 70 (H): H 9.182 9.182 8.988 0.194 RESID 71 (A): N 125.649 125.649 126.591 -0.942 RESID 71 (A): HA 3.357 3.357 4.114 -0.757 RESID 71 (A): CA 55.782 55.782 54.765 1.017 RESID 71 (A): CB 18.010 18.010 19.188 -1.177 RESID 71 (A): H 8.968 8.968 8.942 0.026 RESID 72 (E): N 119.941 119.941 119.130 0.811 RESID 72 (E): HA 2.977 2.977 3.569 -0.592 RESID 72 (E): CA 60.956 60.956 59.137 1.819 RESID 72 (E): CB 28.006 28.006 28.785 -0.779 RESID 72 (E): H 12.692 12.692 8.675 4.017 RESID 73 (L): N 114.882 114.882 119.384 -4.502 RESID 73 (L): HA 3.585 3.585 4.169 -0.584 RESID 73 (L): CA 56.661 56.661 58.647 -1.986 RESID 73 (L): CB 39.245 39.245 41.611 -2.366 RESID 73 (L): H 6.637 6.637 8.239 -1.602 RESID 74 (R): N 117.799 117.799 118.708 -0.909 RESID 74 (R): CA 59.042 59.042 59.229 -0.187 RESID 74 (R): CB 29.175 29.175 29.747 -0.572 RESID 74 (R): H 7.556 7.556 7.409 0.147 RESID 75 (F): N 119.783 119.783 119.985 -0.202 RESID 75 (F): HA 3.561 3.561 4.033 -0.472 RESID 75 (F): CA 61.674 61.674 60.987 0.687 RESID 75 (F): CB 38.038 38.038 38.834 -0.796 RESID 75 (F): H 8.233 8.233 7.851 0.383 RESID 76 (L): N 119.526 119.526 118.994 0.532 RESID 76 (L): HA 3.558 3.558 3.630 -0.072 RESID 76 (L): CA 58.039 58.039 56.841 1.198 RESID 76 (L): CB 39.016 39.016 41.776 -2.760 RESID 76 (L): H 7.629 7.629 8.154 -0.525 RESID 77 (D): N 118.215 118.215 118.777 -0.562 RESID 77 (D): HA 4.158 4.158 4.478 -0.320 RESID 77 (D): CA 56.400 56.400 56.485 -0.085 RESID 77 (D): CB 40.368 40.368 41.374 -1.006 RESID 77 (D): H 8.190 8.190 7.753 0.437 RESID 78 (L): N 117.496 117.496 113.859 3.637 RESID 78 (L): HA 4.290 4.290 4.579 -0.289 RESID 78 (L): CA 54.985 54.985 54.755 0.230 RESID 78 (L): CB 42.401 42.401 41.575 0.826 RESID 78 (L): H 7.252 7.252 7.115 0.137 RESID 79 (V): N 120.915 120.915 123.807 -2.892 RESID 79 (V): HA 3.223 3.223 3.520 -0.297 RESID 79 (V): CA 68.528 68.528 67.533 0.995 RESID 79 (V): CB 29.120 29.120 28.746 0.374 RESID 79 (V): H 7.179 7.179 7.172 0.007 RESID 80 (P): HA 3.975 3.975 4.356 -0.381 RESID 80 (P): CA 66.787 66.787 65.588 1.199 RESID 80 (P): CB 29.808 29.808 30.888 -1.080 RESID 81 (S): N 112.727 112.727 114.947 -2.220 RESID 81 (S): HA 4.314 4.314 4.246 0.068 RESID 81 (S): CA 60.618 60.618 60.830 -0.211 RESID 81 (S): CB 63.450 63.450 62.891 0.560 RESID 81 (S): H 7.828 7.828 7.574 0.254 RESID 82 (L): N 120.918 120.918 119.045 1.873 RESID 82 (L): HA 3.874 3.874 4.409 -0.535 RESID 82 (L): CA 55.492 55.492 54.631 0.861 RESID 82 (L): CB 40.211 40.211 42.530 -2.319 RESID 82 (L): H 7.912 7.912 7.461 0.451 RESID 83 (Q): N 111.397 111.397 116.083 -4.686 RESID 83 (Q): HA 3.808 3.808 3.878 -0.070 RESID 83 (Q): CA 56.166 56.166 56.054 0.112 RESID 83 (Q): CB 26.668 26.668 25.998 0.670 RESID 83 (Q): H 7.458 7.458 7.449 0.009 RESID 84 (L): N 118.520 118.520 119.140 -0.620 RESID 84 (L): HA 3.719 3.719 4.082 -0.363 RESID 84 (L): CA 54.742 54.742 56.435 -1.693 RESID 84 (L): CB 39.245 39.245 42.722 -3.477 RESID 84 (L): H 8.736 8.736 7.896 0.840 RESID 85 (D): N 126.187 126.187 121.297 4.890 RESID 85 (D): HA 4.883 4.883 4.854 0.029 RESID 85 (D): CA 51.346 51.346 51.585 -0.239 RESID 85 (D): CB 42.948 42.948 40.363 2.585 RESID 85 (D): H 8.415 8.415 8.171 0.244 RESID 86 (P): HA 3.928 3.928 3.717 0.211 RESID 86 (P): CA 63.638 63.638 63.963 -0.325 RESID 86 (P): CB 31.286 31.286 31.274 0.012 RESID 87 (A): N 121.030 121.030 119.445 1.585 RESID 87 (A): HA 4.418 4.418 4.086 0.332 RESID 87 (A): CA 52.172 52.172 53.865 -1.693 RESID 87 (A): CB 19.348 19.348 18.811 0.537 RESID 87 (A): H 8.504 8.504 8.031 0.473 RESID 88 (Q): N 119.601 119.601 113.702 5.899 RESID 88 (Q): HA 4.522 4.522 4.560 -0.038 RESID 88 (Q): CA 53.434 53.434 54.151 -0.717 RESID 88 (Q): CB 30.049 30.049 33.154 -3.105 RESID 88 (Q): H 8.125 8.125 7.588 0.537 RESID 89 (I): N 118.195 118.195 118.489 -0.294 RESID 89 (I): HA 4.969 4.969 4.968 0.001 RESID 89 (I): CA 59.541 59.541 60.799 -1.258 RESID 89 (I): CB 39.252 39.252 38.986 0.266 RESID 89 (I): H 8.099 8.099 8.400 -0.301 RESID 90 (Y): N 122.421 122.421 121.392 1.029 RESID 90 (Y): HA 5.361 5.361 5.189 0.172 RESID 90 (Y): CA 56.040 56.040 57.066 -1.026 RESID 90 (Y): CB 42.826 42.826 43.468 -0.642 RESID 90 (Y): H 8.892 8.892 8.415 0.477 RESID 91 (R): N 121.043 121.043 120.494 0.549 RESID 91 (R): HA 5.243 5.243 4.885 0.358 RESID 91 (R): CA 54.535 54.535 56.177 -1.642 RESID 91 (R): CB 33.132 33.132 33.629 -0.497 RESID 91 (R): H 9.327 9.327 8.574 0.753 RESID 92 (V): N 132.287 132.287 129.767 2.520 RESID 92 (V): HA 4.924 4.924 4.681 0.242 RESID 92 (V): CA 60.905 60.905 62.007 -1.102 RESID 92 (V): CB 32.853 32.853 33.773 -0.920 RESID 92 (V): H 9.668 9.668 9.168 0.500 RESID 93 (T): N 124.468 124.468 124.606 -0.138 RESID 93 (T): HA 5.264 5.264 4.731 0.533 RESID 93 (T): CA 61.616 61.616 61.519 0.097 RESID 93 (T): CB 70.082 70.082 69.371 0.711 RESID 93 (T): H 9.381 9.381 8.867 0.514 RESID 94 (W): N 124.491 124.491 127.594 -3.103 RESID 94 (W): HA 5.666 5.666 5.207 0.459 RESID 94 (W): CA 52.205 52.205 54.754 -2.549 RESID 94 (W): CB 33.668 33.668 30.967 2.701 RESID 94 (W): H 9.071 9.071 8.954 0.117 RESID 95 (F): N 122.179 122.179 122.908 -0.729 RESID 95 (F): HA 5.670 5.670 5.034 0.636 RESID 95 (F): CA 56.774 56.774 57.352 -0.578 RESID 95 (F): CB 39.449 39.449 40.444 -0.995 RESID 95 (F): H 9.578 9.578 8.986 0.592 RESID 96 (I): N 125.072 125.072 121.772 3.300 RESID 96 (I): HA 5.973 5.973 5.392 0.581 RESID 96 (I): CA 58.427 58.427 59.524 -1.097 RESID 96 (I): CB 45.073 45.073 40.613 4.460 RESID 96 (I): H 9.816 9.816 9.432 0.384 RESID 97 (S): N 124.020 124.020 118.891 5.129 RESID 97 (S): HA 3.623 3.623 4.687 -1.064 RESID 97 (S): CA 61.750 61.750 60.111 1.639 RESID 97 (S): CB 63.711 63.711 63.649 0.062 RESID 97 (S): H 9.156 9.156 8.528 0.628 RESID 98 (W): N 114.829 114.829 120.177 -5.348 RESID 98 (W): HA 5.339 5.339 5.114 0.225 RESID 98 (W): CA 54.671 54.671 56.957 -2.286 RESID 98 (W): CB 34.751 34.751 32.164 2.587 RESID 98 (W): H 6.619 6.619 7.880 -1.261 RESID 99 (S): N 115.444 115.444 116.113 -0.669 RESID 99 (S): CA 58.045 58.045 55.697 2.348 RESID 99 (S): CB 61.927 61.927 63.838 -1.911 RESID 99 (S): H 8.590 8.590 8.539 0.051 RESID 100 (P): CA 61.925 61.925 63.585 -1.660 RESID 100 (P): CB 34.796 34.796 32.451 2.345 RESID 101 (C): N 121.768 121.768 114.514 7.254 RESID 101 (C): CA 58.659 58.659 58.174 0.485 RESID 101 (C): CB 30.189 30.189 29.162 1.027 RESID 101 (C): H 8.686 8.686 8.311 0.375 RESID 102 (F): N 115.031 115.031 122.779 -7.748 RESID 102 (F): CA 58.960 58.960 56.507 2.454 RESID 102 (F): CB 40.157 40.157 42.321 -2.164 RESID 102 (F): H 9.318 9.318 7.950 1.368 RESID 103 (S): N 119.552 119.552 124.009 -4.457 RESID 103 (S): HA 3.713 3.713 4.160 -0.447 RESID 103 (S): CA 63.368 63.368 62.552 0.816 RESID 103 (S): CB 60.539 60.539 63.032 -2.493 RESID 103 (S): H 10.858 10.858 9.027 1.831 RESID 104 (W): N 117.909 117.909 121.449 -3.540 RESID 104 (W): HA 3.776 3.776 4.740 -0.964 RESID 104 (W): CA 59.214 59.214 58.283 0.931 RESID 104 (W): CB 27.886 27.886 29.403 -1.517 RESID 104 (W): H 7.880 7.880 8.554 -0.674 RESID 105 (G): N 106.359 106.359 108.488 -2.129 RESID 105 (G): CA 46.081 46.081 46.725 -0.644 RESID 105 (G): H 7.468 7.468 8.568 -1.100 RESID 106 (C): N 120.359 120.359 121.188 -0.829 RESID 106 (C): HA 3.859 3.859 4.368 -0.509 RESID 106 (C): CA 67.102 67.102 62.258 4.844 RESID 106 (C): CB 28.718 28.718 26.163 2.555 RESID 106 (C): H 7.366 7.366 8.136 -0.770 RESID 107 (A): N 119.725 119.725 121.572 -1.847 RESID 107 (A): HA 3.865 3.865 4.094 -0.229 RESID 107 (A): CA 56.934 56.934 54.808 2.126 RESID 107 (A): CB 18.443 18.443 18.227 0.216 RESID 107 (A): H 8.719 8.719 7.999 0.720 RESID 108 (G): N 103.829 103.829 107.755 -3.926 RESID 108 (G): CA 46.894 46.894 47.103 -0.209 RESID 108 (G): H 8.555 8.555 7.951 0.604 RESID 109 (E): N 123.162 123.162 121.753 1.409 RESID 109 (E): HA 4.266 4.266 3.969 0.297 RESID 109 (E): CA 59.292 59.292 59.052 0.240 RESID 109 (E): CB 30.382 30.382 28.888 1.494 RESID 109 (E): H 8.023 8.023 7.645 0.378 RESID 110 (V): N 121.866 121.866 120.678 1.188 RESID 110 (V): HA 3.699 3.699 3.668 0.031 RESID 110 (V): CA 67.043 67.043 66.339 0.704 RESID 110 (V): CB 31.006 31.006 31.441 -0.434 RESID 110 (V): H 8.942 8.942 7.584 1.358 RESID 111 (R): N 120.587 120.587 120.002 0.585 RESID 111 (R): HA 3.786 3.786 3.820 -0.034 RESID 111 (R): CA 60.081 60.081 59.738 0.343 RESID 111 (R): CB 29.175 29.175 30.059 -0.884 RESID 111 (R): H 8.653 8.653 8.371 0.282 RESID 112 (A): N 120.687 120.687 121.318 -0.631 RESID 112 (A): HA 4.134 4.134 3.996 0.138 RESID 112 (A): CA 55.418 55.418 55.056 0.362 RESID 112 (A): CB 17.991 17.991 18.027 -0.036 RESID 112 (A): H 7.875 7.875 8.000 -0.125 RESID 113 (F): N 118.950 118.950 117.627 1.323 RESID 113 (F): HA 4.337 4.337 4.224 0.113 RESID 113 (F): CA 61.376 61.376 60.730 0.646 RESID 113 (F): CB 39.387 39.387 39.060 0.327 RESID 113 (F): H 8.139 8.139 7.797 0.342 RESID 114 (L): N 120.595 120.595 120.662 -0.067 RESID 114 (L): HA 3.800 3.800 3.830 -0.030 RESID 114 (L): CA 57.133 57.133 57.845 -0.712 RESID 114 (L): CB 40.909 40.909 42.122 -1.213 RESID 114 (L): H 8.639 8.639 8.333 0.306 RESID 115 (Q): N 117.666 117.666 115.841 1.825 RESID 115 (Q): HA 4.023 4.023 3.880 0.143 RESID 115 (Q): CA 58.386 58.386 57.987 0.399 RESID 115 (Q): CB 28.538 28.538 28.004 0.534 RESID 115 (Q): H 8.167 8.167 8.444 -0.277 RESID 116 (E): N 115.380 115.380 118.150 -2.770 RESID 116 (E): HA 4.322 4.322 4.280 0.042 RESID 116 (E): CA 57.062 57.062 57.407 -0.345 RESID 116 (E): CB 30.715 30.715 30.413 0.302 RESID 116 (E): H 7.448 7.448 7.756 -0.308 RESID 117 (N): N 119.831 119.831 116.769 3.062 RESID 117 (N): HA 5.065 5.065 4.935 0.130 RESID 117 (N): CA 52.185 52.185 52.563 -0.378 RESID 117 (N): CB 38.246 38.246 38.186 0.060 RESID 117 (N): H 7.632 7.632 7.536 0.096 RESID 118 (T): N 111.041 111.041 113.224 -2.183 RESID 118 (T): HA 4.317 4.317 3.876 0.441 RESID 118 (T): CA 64.081 64.081 64.582 -0.501 RESID 118 (T): CB 68.767 68.767 68.658 0.109 RESID 118 (T): H 8.054 8.054 7.617 0.437 RESID 119 (H): N 120.403 120.403 115.988 4.415 RESID 119 (H): HA 4.289 4.289 4.667 -0.378 RESID 119 (H): CA 56.601 56.601 55.623 0.978 RESID 119 (H): CB 30.320 30.320 28.713 1.607 RESID 119 (H): H 9.248 9.248 8.309 0.939 RESID 120 (V): N 120.001 120.001 118.313 1.688 RESID 120 (V): HA 4.526 4.526 4.589 -0.063 RESID 120 (V): CA 61.890 61.890 60.348 1.542 RESID 120 (V): CB 32.995 32.995 35.121 -2.126 RESID 120 (V): H 7.379 7.379 7.562 -0.183 RESID 121 (R): N 125.312 125.312 123.207 2.105 RESID 121 (R): HA 4.810 4.810 4.441 0.369 RESID 121 (R): CA 53.067 53.067 54.498 -1.431 RESID 121 (R): CB 30.580 30.580 32.056 -1.476 RESID 121 (R): H 8.775 8.775 8.218 0.557 RESID 122 (L): N 125.483 125.483 124.285 1.198 RESID 122 (L): HA 5.160 5.160 4.891 0.269 RESID 122 (L): CA 53.301 53.301 53.938 -0.637 RESID 122 (L): CB 46.672 46.672 44.297 2.374 RESID 122 (L): H 9.345 9.345 8.588 0.757 RESID 123 (R): N 127.748 127.748 125.962 1.786 RESID 123 (R): HA 4.736 4.736 4.431 0.305 RESID 123 (R): CA 54.167 54.167 54.364 -0.197 RESID 123 (R): CB 32.812 32.812 32.774 0.038 RESID 123 (R): H 9.053 9.053 8.300 0.753 RESID 124 (I): N 123.665 123.665 123.586 0.079 RESID 124 (I): HA 4.442 4.442 4.162 0.280 RESID 124 (I): CA 60.759 60.759 59.886 0.873 RESID 124 (I): CB 41.893 41.893 39.574 2.319 RESID 124 (I): H 9.019 9.019 8.580 0.439 RESID 125 (F): N 126.320 126.320 125.986 0.334 RESID 125 (F): HA 5.165 5.165 5.483 -0.318 RESID 125 (F): CA 55.914 55.914 55.650 0.264 RESID 125 (F): CB 40.819 40.819 41.902 -1.083 RESID 125 (F): H 9.359 9.359 8.117 1.242 RESID 126 (A): N 124.526 124.526 127.568 -3.042 RESID 126 (A): HA 5.816 5.816 5.282 0.534 RESID 126 (A): CA 48.870 48.870 49.952 -1.082 RESID 126 (A): CB 20.334 20.334 19.907 0.427 RESID 126 (A): H 9.091 9.091 8.518 0.573 RESID 127 (A): N 126.272 126.272 130.348 -4.076 RESID 127 (A): HA 4.751 4.751 4.432 0.319 RESID 127 (A): CA 55.468 55.468 54.045 1.423 RESID 127 (A): CB 19.605 19.605 19.857 -0.252 RESID 127 (A): H 9.049 9.049 9.220 -0.171 RESID 128 (R): N 108.570 108.570 117.026 -8.456 RESID 128 (R): CA 54.414 54.414 53.946 0.468 RESID 128 (R): CB 37.206 37.206 33.577 3.629 RESID 128 (R): H 6.741 6.741 7.927 -1.186 RESID 129 (I): N 121.285 121.285 120.157 1.128 RESID 129 (I): HA 4.291 4.291 4.228 0.063 RESID 129 (I): CA 60.867 60.867 60.466 0.401 RESID 129 (I): CB 38.829 38.829 39.357 -0.528 RESID 129 (I): H 8.340 8.340 8.341 -0.001 RESID 130 (Y): N 130.143 130.143 124.045 6.098 RESID 130 (Y): HA 5.335 5.335 4.313 1.022 RESID 130 (Y): CA 56.926 56.926 57.852 -0.926 RESID 130 (Y): CB 38.163 38.163 40.500 -2.337 RESID 130 (Y): H 8.870 8.870 8.397 0.473 RESID 131 (D): N 123.662 123.662 124.225 -0.563 RESID 131 (D): HA 3.667 3.667 4.854 -1.187 RESID 131 (D): CA 54.713 54.713 54.384 0.329 RESID 131 (D): CB 38.901 38.901 43.069 -4.168 RESID 131 (D): H 8.123 8.123 8.374 -0.251 RESID 132 (Y): N 116.852 116.852 120.535 -3.683 RESID 132 (Y): HA 3.915 3.915 4.444 -0.529 RESID 132 (Y): CA 59.468 59.468 59.490 -0.022 RESID 132 (Y): CB 39.037 39.037 38.847 0.190 RESID 132 (Y): H 6.448 6.448 8.716 -2.268 RESID 133 (D): N 116.930 116.930 119.990 -3.060 RESID 133 (D): CA 50.165 50.165 51.229 -1.064 RESID 133 (D): CB 42.782 42.782 40.675 2.107 RESID 133 (D): H 7.005 7.005 7.710 -0.705 RESID 134 (P): HA 4.103 4.103 4.358 -0.255 RESID 134 (P): CA 63.701 63.701 64.418 -0.717 RESID 134 (P): CB 32.090 32.090 31.939 0.152 RESID 135 (L): N 120.252 120.252 118.270 1.982 RESID 135 (L): HA 4.698 4.698 3.836 0.862 RESID 135 (L): CA 54.381 54.381 56.907 -2.526 RESID 135 (L): CB 39.744 39.744 41.353 -1.609 RESID 135 (L): H 8.456 8.456 7.631 0.825 RESID 136 (Y): N 117.432 117.432 118.563 -1.131 RESID 136 (Y): HA 4.061 4.061 3.896 0.165 RESID 136 (Y): CA 61.058 61.058 60.458 0.600 RESID 136 (Y): CB 37.580 37.580 37.081 0.499 RESID 136 (Y): H 8.028 8.028 7.995 0.033 RESID 137 (K): N 122.000 122.000 118.960 3.040 RESID 137 (K): CA 60.299 60.299 59.283 1.016 RESID 137 (K): CB 30.798 30.798 31.573 -0.775 RESID 137 (K): H 7.503 7.503 7.436 0.067 RESID 138 (E): N 121.833 121.833 118.884 2.949 RESID 138 (E): CA 59.841 59.841 59.131 0.710 RESID 138 (E): CB 27.469 27.469 29.540 -2.071 RESID 138 (E): H 8.752 8.752 7.688 1.064 RESID 139 (A): N 119.592 119.592 123.045 -3.453 RESID 139 (A): HA 3.846 3.846 4.093 -0.247 RESID 139 (A): CA 55.140 55.140 55.353 -0.213 RESID 139 (A): CB 20.255 20.255 18.136 2.119 RESID 139 (A): H 7.682 7.682 7.542 0.140 RESID 140 (L): N 116.268 116.268 119.009 -2.741 RESID 140 (L): CA 58.193 58.193 58.120 0.073 RESID 140 (L): CB 41.095 41.095 40.982 0.113 RESID 140 (L): H 7.175 7.175 7.852 -0.677 RESID 141 (Q): N 117.550 117.550 117.461 0.089 RESID 141 (Q): HA 3.719 3.719 3.928 -0.209 RESID 141 (Q): CA 59.051 59.051 58.271 0.780 RESID 141 (Q): CB 27.594 27.594 28.145 -0.551 RESID 141 (Q): H 8.322 8.322 7.647 0.675 RESID 142 (M): N 118.520 118.520 120.382 -1.862 RESID 142 (M): HA 4.135 4.135 4.125 0.010 RESID 142 (M): CA 59.051 59.051 58.494 0.557 RESID 142 (M): CB 33.170 33.170 32.468 0.702 RESID 142 (M): H 8.241 8.241 8.355 -0.114 RESID 143 (L): N 118.659 118.659 119.683 -1.024 RESID 143 (L): HA 4.292 4.292 3.899 0.393 RESID 143 (L): CA 58.115 58.115 58.218 -0.103 RESID 143 (L): CB 41.377 41.377 40.962 0.415 RESID 143 (L): H 7.932 7.932 7.744 0.188 RESID 144 (R): N 121.294 121.294 118.372 2.922 RESID 144 (R): HA 4.426 4.426 3.873 0.553 RESID 144 (R): CA 58.989 58.989 59.218 -0.229 RESID 144 (R): CB 28.108 28.108 29.521 -1.413 RESID 144 (R): H 7.968 7.968 7.629 0.339 RESID 145 (D): N 122.553 122.553 118.637 3.916 RESID 145 (D): HA 4.429 4.429 4.462 -0.033 RESID 145 (D): CA 56.578 56.578 56.734 -0.156 RESID 145 (D): CB 39.590 39.590 40.679 -1.089 RESID 145 (D): H 8.868 8.868 7.636 1.232 RESID 146 (A): N 120.102 120.102 120.489 -0.387 RESID 146 (A): HA 4.418 4.418 4.247 0.171 RESID 146 (A): CA 52.034 52.034 52.426 -0.392 RESID 146 (A): CB 19.295 19.295 19.946 -0.651 RESID 146 (A): H 7.737 7.737 7.945 -0.208 RESID 147 (G): N 105.039 105.039 107.015 -1.976 RESID 147 (G): CA 44.864 44.864 45.088 -0.224 RESID 147 (G): H 7.966 7.966 7.816 0.150 RESID 148 (A): N 124.181 124.181 122.886 1.295 RESID 148 (A): HA 4.689 4.689 4.474 0.215 RESID 148 (A): CA 51.459 51.459 50.853 0.606 RESID 148 (A): CB 18.479 18.479 21.537 -3.058 RESID 148 (A): H 8.051 8.051 7.566 0.485 RESID 149 (Q): N 122.185 122.185 119.780 2.405 RESID 149 (Q): HA 4.439 4.439 4.626 -0.187 RESID 149 (Q): CA 54.955 54.955 54.524 0.431 RESID 149 (Q): CB 29.421 29.421 30.240 -0.819 RESID 149 (Q): H 7.953 7.953 8.055 -0.102 RESID 150 (V): N 127.399 127.399 121.141 6.258 RESID 150 (V): HA 4.752 4.752 4.745 0.007 RESID 150 (V): CA 61.439 61.439 60.261 1.178 RESID 150 (V): CB 33.178 33.178 31.324 1.854 RESID 150 (V): H 8.658 8.658 8.533 0.125 RESID 151 (S): N 120.616 120.616 120.901 -0.285 RESID 151 (S): HA 5.179 5.179 4.846 0.334 RESID 151 (S): CA 56.981 56.981 57.163 -0.182 RESID 151 (S): CB 66.538 66.538 66.820 -0.282 RESID 151 (S): H 8.737 8.737 8.191 0.546 RESID 152 (I): N 123.180 123.180 122.480 0.700 RESID 152 (I): HA 5.147 5.147 4.541 0.606 RESID 152 (I): CA 56.518 56.518 61.016 -4.498 RESID 152 (I): CB 37.080 37.080 39.469 -2.389 RESID 152 (I): H 8.672 8.672 8.733 -0.061 RESID 153 (M): N 123.477 123.477 128.202 -4.725 RESID 153 (M): HA 3.886 3.886 4.270 -0.384 RESID 153 (M): CA 59.053 59.053 56.696 2.357 RESID 153 (M): CB 34.793 34.793 32.577 2.216 RESID 153 (M): H 8.314 8.314 8.116 0.198 RESID 154 (T): N 117.621 117.621 119.882 -2.261 RESID 154 (T): HA 4.951 4.951 4.747 0.204 RESID 154 (T): CA 60.436 60.436 60.589 -0.153 RESID 154 (T): CB 72.370 72.370 70.754 1.616 RESID 154 (T): H 9.630 9.630 7.858 1.772 RESID 155 (Y): N 121.751 121.751 124.814 -3.063 RESID 155 (Y): HA 4.099 4.099 4.140 -0.041 RESID 155 (Y): CA 64.439 64.439 62.612 1.827 RESID 155 (Y): CB 39.286 39.286 38.480 0.806 RESID 155 (Y): H 9.769 9.769 9.150 0.619 RESID 156 (D): N 115.555 115.555 117.109 -1.554 RESID 156 (D): HA 4.108 4.108 4.083 0.025 RESID 156 (D): CA 58.260 58.260 57.951 0.309 RESID 156 (D): CB 40.618 40.618 40.392 0.226 RESID 156 (D): H 8.230 8.230 8.389 -0.159 RESID 157 (E): N 117.678 117.678 120.496 -2.818 RESID 157 (E): HA 3.870 3.870 4.042 -0.172 RESID 157 (E): CA 60.507 60.507 59.471 1.036 RESID 157 (E): CB 31.048 31.048 28.976 2.072 RESID 157 (E): H 7.470 7.470 8.125 -0.655 RESID 158 (F): N 119.869 119.869 120.017 -0.148 RESID 158 (F): HA 3.829 3.829 3.769 0.060 RESID 158 (F): CA 62.776 62.776 62.211 0.565 RESID 158 (F): CB 39.907 39.907 38.320 1.587 RESID 158 (F): H 8.077 8.077 8.706 -0.629 RESID 159 (K): N 118.859 118.859 119.156 -0.297 RESID 159 (K): HA 3.917 3.917 3.710 0.207 RESID 159 (K): CA 59.231 59.231 60.063 -0.832 RESID 159 (K): CB 31.963 31.963 32.276 -0.313 RESID 159 (K): H 8.273 8.273 7.450 0.823 RESID 160 (H): N 115.889 115.889 119.092 -3.203 RESID 160 (H): HA 4.159 4.159 4.128 0.031 RESID 160 (H): CA 59.981 59.981 58.787 1.194 RESID 160 (H): CB 27.930 27.930 28.926 -0.996 RESID 160 (H): H 7.695 7.695 7.630 0.065 RESID 161 (C): N 118.188 118.188 118.261 -0.073 RESID 161 (C): HA 3.789 3.789 3.041 0.748 RESID 161 (C): CA 63.794 63.794 63.837 -0.043 RESID 161 (C): CB 27.886 27.886 26.812 1.073 RESID 161 (C): H 7.885 7.885 7.763 0.122 RESID 162 (W): N 122.741 122.741 121.889 0.852 RESID 162 (W): HA 3.764 3.764 3.186 0.578 RESID 162 (W): CA 59.717 59.717 59.963 -0.246 RESID 162 (W): CB 28.593 28.593 28.602 -0.008 RESID 162 (W): H 8.040 8.040 8.286 -0.246 RESID 163 (D): N 113.796 113.796 119.894 -6.098 RESID 163 (D): HA 4.126 4.126 3.883 0.243 RESID 163 (D): CA 56.929 56.929 56.468 0.461 RESID 163 (D): CB 40.535 40.535 40.382 0.153 RESID 163 (D): H 8.319 8.319 8.162 0.157 RESID 164 (T): N 112.008 112.008 115.750 -3.742 RESID 164 (T): HA 3.803 3.803 3.880 -0.077 RESID 164 (T): CA 65.164 65.164 66.013 -0.849 RESID 164 (T): CB 70.171 70.171 68.709 1.462 RESID 164 (T): H 7.494 7.494 8.076 -0.582 RESID 165 (F): N 115.079 115.079 116.891 -1.812 RESID 165 (F): HA 4.535 4.535 4.528 0.007 RESID 165 (F): CA 57.969 57.969 56.828 1.141 RESID 165 (F): CB 40.368 40.368 39.428 0.940 RESID 165 (F): H 8.235 8.235 7.812 0.423 RESID 166 (V): N 118.432 118.432 118.730 -0.298 RESID 166 (V): HA 4.025 4.025 4.206 -0.181 RESID 166 (V): CA 61.001 61.001 60.226 0.775 RESID 166 (V): CB 31.355 31.355 35.320 -3.965 RESID 166 (V): H 6.838 6.838 7.009 -0.171 RESID 167 (D): N 126.263 126.263 123.704 2.559 RESID 167 (D): HA 3.848 3.848 4.359 -0.511 RESID 167 (D): CA 51.630 51.630 53.647 -2.017 RESID 167 (D): CB 38.080 38.080 39.519 -1.439 RESID 167 (D): H 8.498 8.498 8.107 0.391 RESID 168 (H): N 119.890 119.890 118.497 1.393 RESID 168 (H): HA 4.346 4.346 4.212 0.134 RESID 168 (H): CA 56.575 56.575 58.807 -2.232 RESID 168 (H): CB 32.462 32.462 30.207 2.255 RESID 168 (H): H 6.977 6.977 7.159 -0.182 RESID 169 (Q): N 119.254 119.254 115.692 3.562 RESID 169 (Q): HA 3.723 3.723 4.027 -0.304 RESID 169 (Q): CA 56.770 56.770 56.719 0.051 RESID 169 (Q): CB 26.521 26.521 27.065 -0.544 RESID 169 (Q): H 9.126 9.126 8.949 0.177 RESID 170 (G): N 111.911 111.911 101.957 9.954 RESID 170 (G): CA 44.824 44.824 44.347 0.477 RESID 170 (G): H 11.556 11.556 5.253 6.303 RESID 171 (C): N 123.390 123.390 122.269 1.121 RESID 171 (C): HA 4.716 4.716 4.962 -0.246 RESID 171 (C): CA 57.785 57.785 55.807 1.978 RESID 171 (C): CB 27.904 27.904 28.820 -0.916 RESID 171 (C): H 8.044 8.044 7.277 0.767 RESID 172 (P): HA 4.618 4.618 4.635 -0.017 RESID 172 (P): CA 61.858 61.858 62.281 -0.423 RESID 172 (P): CB 32.529 32.529 32.344 0.185 RESID 173 (F): N 121.101 121.101 120.301 0.800 RESID 173 (F): HA 2.656 2.656 2.765 -0.109 RESID 173 (F): CA 57.541 57.541 58.778 -1.237 RESID 173 (F): CB 38.746 38.746 39.120 -0.374 RESID 173 (F): H 8.842 8.842 7.951 0.891 RESID 174 (Q): N 129.493 129.493 126.643 2.850 RESID 174 (Q): HA 4.317 4.317 4.057 0.260 RESID 174 (Q): CA 50.795 50.795 51.169 -0.374 RESID 174 (Q): CB 29.097 29.097 29.560 -0.463 RESID 174 (Q): H 7.250 7.250 7.100 0.150 RESID 175 (P): HA 2.914 2.914 3.540 -0.626 RESID 175 (P): CA 62.423 62.423 61.993 0.430 RESID 176 (W): N 118.133 118.133 123.637 -5.504 RESID 176 (W): HA 4.633 4.633 4.609 0.024 RESID 176 (W): CA 55.162 55.162 54.905 0.257 RESID 176 (W): CB 28.889 28.889 29.324 -0.435 RESID 176 (W): H 5.591 5.591 6.655 -1.064 RESID 177 (D): N 121.814 121.814 120.153 1.661 RESID 177 (D): HA 4.397 4.397 4.534 -0.137 RESID 177 (D): CA 56.172 56.172 53.227 2.945 RESID 177 (D): CB 40.675 40.675 38.850 1.825 RESID 177 (D): H 8.848 8.848 8.556 0.292 RESID 178 (G): N 111.875 111.875 109.802 2.073 RESID 178 (G): CA 45.666 45.666 45.403 0.263 RESID 178 (G): H 8.987 8.987 8.096 0.891 RESID 179 (L): N 121.470 121.470 121.713 -0.243 RESID 179 (L): HA 4.488 4.488 4.251 0.237 RESID 179 (L): CA 60.782 60.782 57.265 3.517 RESID 179 (L): CB 42.229 42.229 42.112 0.117 RESID 179 (L): H 7.148 7.148 8.102 -0.954 RESID 180 (D): N 119.476 119.476 118.246 1.230 RESID 180 (D): HA 4.492 4.492 4.242 0.250 RESID 180 (D): CA 57.939 57.939 57.768 0.171 RESID 180 (D): CB 40.713 40.713 40.010 0.703 RESID 180 (D): H 8.874 8.874 8.653 0.221 RESID 181 (E): N 122.379 122.379 119.301 3.078 RESID 181 (E): HA 4.012 4.012 4.153 -0.141 RESID 181 (E): CA 59.969 59.969 59.518 0.451 RESID 181 (E): CB 28.926 28.926 29.684 -0.758 RESID 181 (E): H 8.712 8.712 8.425 0.287 RESID 182 (H): N 118.572 118.572 118.114 0.458 RESID 182 (H): HA 4.754 4.754 4.505 0.249 RESID 182 (H): CA 59.029 59.029 58.477 0.552 RESID 182 (H): CB 28.848 28.848 29.332 -0.485 RESID 182 (H): H 8.854 8.854 7.869 0.985 RESID 183 (S): N 116.329 116.329 116.477 -0.148 RESID 183 (S): HA 4.554 4.554 4.243 0.311 RESID 183 (S): CA 63.604 63.604 62.162 1.442 RESID 183 (S): CB 65.216 65.216 62.457 2.759 RESID 183 (S): H 8.665 8.665 8.247 0.418 RESID 184 (Q): N 122.215 122.215 120.676 1.539 RESID 184 (Q): HA 4.247 4.247 4.072 0.175 RESID 184 (Q): CA 58.960 58.960 58.587 0.373 RESID 184 (Q): CB 28.935 28.935 28.549 0.386 RESID 184 (Q): H 8.714 8.714 7.529 1.185 RESID 185 (A): N 124.432 124.432 123.020 1.412 RESID 185 (A): HA 4.284 4.284 4.042 0.242 RESID 185 (A): CA 55.469 55.469 55.191 0.279 RESID 185 (A): CB 18.374 18.374 18.162 0.212 RESID 185 (A): H 8.258 8.258 7.666 0.592 RESID 186 (L): N 119.941 119.941 118.192 1.749 RESID 186 (L): HA 4.212 4.212 3.979 0.233 RESID 186 (L): CA 58.216 58.216 57.735 0.481 RESID 186 (L): CB 42.764 42.764 41.561 1.203 RESID 186 (L): H 8.953 8.953 7.750 1.203 RESID 187 (S): N 116.987 116.987 114.070 2.917 RESID 187 (S): HA 4.039 4.039 4.213 -0.174 RESID 187 (S): CA 63.302 63.302 61.584 1.718 RESID 187 (S): CB 62.760 62.760 62.590 0.170 RESID 187 (S): H 8.935 8.935 8.638 0.297 RESID 188 (G): N 110.215 110.215 109.722 0.493 RESID 188 (G): CA 47.154 47.154 46.576 0.578 RESID 188 (G): H 8.228 8.228 8.051 0.177 RESID 189 (R): N 122.994 122.994 123.088 -0.094 RESID 189 (R): HA 4.237 4.237 3.992 0.245 RESID 189 (R): CA 59.559 59.559 58.944 0.615 RESID 189 (R): CB 30.395 30.395 29.967 0.428 RESID 189 (R): H 7.838 7.838 7.596 0.242 RESID 190 (L): N 119.765 119.765 119.595 0.170 RESID 190 (L): HA 4.238 4.238 4.034 0.204 RESID 190 (L): CA 58.219 58.219 58.584 -0.365 RESID 190 (L): CB 41.242 41.242 41.928 -0.686 RESID 190 (L): H 8.791 8.791 7.759 1.032 RESID 191 (R): N 118.427 118.427 118.732 -0.305 RESID 191 (R): HA 4.043 4.043 3.853 0.190 RESID 191 (R): CA 59.782 59.782 59.510 0.272 RESID 191 (R): CB 30.191 30.191 30.087 0.103 RESID 191 (R): H 8.305 8.305 7.738 0.567 RESID 192 (A): N 119.414 119.414 121.792 -2.378 RESID 192 (A): HA 4.217 4.217 4.128 0.089 RESID 192 (A): CA 54.716 54.716 55.015 -0.299 RESID 192 (A): CB 18.165 18.165 18.025 0.140 RESID 192 (A): H 7.414 7.414 7.792 -0.378 RESID 193 (I): N 118.949 118.949 118.811 0.138 RESID 193 (I): HA 3.770 3.770 3.647 0.123 RESID 193 (I): CA 64.838 64.838 64.199 0.639 RESID 193 (I): CB 39.446 39.446 37.687 1.760 RESID 193 (I): H 7.896 7.896 7.292 0.604 RESID 194 (L): N 116.435 116.435 115.244 1.191 RESID 194 (L): HA 4.273 4.273 4.050 0.223 RESID 194 (L): CA 55.713 55.713 56.573 -0.860 RESID 194 (L): CB 40.471 40.471 41.615 -1.144 RESID 194 (L): H 8.296 8.296 7.570 0.726 RESID 195 (Q): N 118.580 118.580 118.320 0.260 RESID 195 (Q): HA 4.335 4.335 4.229 0.106 RESID 195 (Q): CA 56.417 56.417 55.481 0.936 RESID 195 (Q): CB 28.598 28.598 27.341 1.257 RESID 195 (Q): H 7.921 7.921 7.800 0.121 RESID 196 (N): N 118.941 118.941 123.635 -4.694 RESID 196 (N): HA 4.702 4.702 4.548 0.154 RESID 196 (N): CA 53.450 53.450 54.275 -0.825 RESID 196 (N): CB 38.825 38.825 38.822 0.003 RESID 196 (N): H 8.078 8.078 8.329 -0.251 RESID 197 (Q): N 120.984 120.984 117.434 3.550 RESID 197 (Q): HA 4.356 4.356 4.454 -0.098 RESID 197 (Q): CA 56.166 56.166 55.126 1.040 RESID 197 (Q): CB 29.496 29.496 30.211 -0.715 RESID 197 (Q): H 8.526 8.526 7.702 0.824 RESID 198 (G): N 109.565 109.565 110.340 -0.775 RESID 198 (G): CA 45.384 45.384 45.519 -0.135 RESID 198 (G): H 8.467 8.467 8.678 -0.211 N HA C CA CB H RESID 3 (A): 5.093 -0.080 ----- 0.239 0.139 0.826 RESID 4 (S): 2.476 0.528 ----- -1.954 -0.145 0.007 RESID 5 (P): ----- 0.195 ----- -0.416 0.256 ----- RESID 6 (A): -1.199 -0.367 ----- 0.188 -1.411 0.249 RESID 7 (S): -1.233 0.061 ----- -0.671 0.572 -0.032 RESID 8 (G): -1.875 ----- ----- -0.385 ----- 0.031 RESID 9 (P): ----- -0.078 ----- 1.150 -0.283 ----- RESID 10 (R): -4.792 -0.183 ----- -0.069 -0.558 -0.227 RESID 11 (H): ----- 0.543 ----- -0.833 0.182 ----- RESID 12 (L): 0.128 ----- ----- 0.401 2.021 0.272 RESID 13 (M): 3.956 -0.599 ----- -1.051 0.853 1.194 RESID 14 (D): 6.684 -0.657 ----- -1.058 0.717 -0.089 RESID 15 (P): ----- -0.259 ----- 0.297 -0.464 ----- RESID 16 (H): -0.436 -0.161 ----- -0.955 -0.457 0.137 RESID 17 (I): 3.544 -0.275 ----- -1.448 -0.681 -0.806 RESID 18 (F): -0.655 -0.240 ----- 1.369 -0.138 -0.056 RESID 19 (T): -0.435 -0.587 ----- 0.490 -0.234 0.677 RESID 20 (S): -3.512 -0.112 ----- -0.019 0.367 -0.287 RESID 21 (N): -4.627 0.098 ----- 1.190 3.383 -0.230 RESID 22 (F): 3.235 -0.322 ----- -0.170 -1.145 0.789 RESID 23 (N): -5.997 -0.197 ----- 1.291 -2.187 -1.781 RESID 24 (N): -0.040 0.061 ----- -0.653 -0.685 -1.050 RESID 25 (G): -1.096 ----- ----- -0.290 ----- -0.094 RESID 26 (I): 0.682 0.209 ----- -1.169 1.781 -0.556 RESID 27 (G): -0.274 ----- ----- 0.295 ----- -0.042 RESID 28 (R): -3.597 ----- ----- -1.676 ----- -1.177 RESID 29 (H): ----- ----- ----- 2.233 1.233 -0.438 RESID 30 (K): -1.811 -0.138 ----- 2.631 1.947 -0.275 RESID 31 (T): 4.431 0.268 ----- 0.525 ----- 1.504 RESID 32 (Y): -1.249 -0.176 ----- 0.513 1.670 -0.975 RESID 33 (L): 0.303 -0.266 ----- 1.583 2.003 0.111 RESID 34 (C): -0.109 -0.238 ----- 1.704 -0.139 0.662 RESID 35 (Y): 2.020 0.614 ----- -0.537 1.371 0.539 RESID 36 (E): -6.642 0.405 ----- -0.070 0.100 0.327 RESID 37 (V): -3.627 0.359 ----- 0.942 1.143 0.232 RESID 38 (E): 0.120 0.135 ----- 0.248 1.484 0.681 RESID 39 (R): 0.193 1.190 ----- -0.577 1.145 0.936 RESID 40 (L): -0.952 0.075 ----- 0.531 -1.162 0.848 RESID 41 (D): -0.850 0.114 ----- 0.871 0.544 -0.270 RESID 42 (N): 0.192 0.113 ----- 0.877 -0.410 0.343 RESID 43 (G): 2.582 ----- ----- 0.474 ----- 0.440 RESID 44 (T): -5.877 0.315 ----- -1.912 1.954 -0.226 RESID 45 (S): -3.656 -0.316 ----- 0.707 0.276 -0.015 RESID 46 (V): -0.432 -0.057 ----- 0.891 0.600 0.160 RESID 47 (K): -0.606 0.061 ----- 0.532 0.124 0.143 RESID 48 (M): -2.650 0.709 ----- -1.562 -1.001 0.193 RESID 49 (D): 4.354 -0.209 ----- 0.733 -0.030 -0.089 RESID 50 (Q): -1.045 ----- ----- ----- ----- 0.659 RESID 51 (H): ----- 0.377 ----- -1.974 ----- -0.226 RESID 52 (R): -4.178 0.374 ----- -0.208 1.466 -0.174 RESID 53 (G): -3.809 ----- ----- 0.863 ----- -0.089 RESID 54 (F): -2.206 0.343 ----- -1.342 2.804 0.418 RESID 55 (L): -1.357 0.033 ----- -0.020 0.124 0.636 RESID 56 (H): -1.111 0.247 ----- 0.640 -0.918 -0.704 RESID 57 (N): -0.313 0.166 ----- 0.952 -0.028 0.712 RESID 58 (Q): 4.326 0.092 ----- -0.273 2.359 1.268 RESID 59 (A): ----- 0.003 ----- -1.606 0.246 ----- RESID 60 (K): -0.180 -0.563 ----- 0.475 2.035 -0.096 RESID 61 (N): -1.535 -0.394 ----- 0.137 -0.171 0.321 RESID 62 (L): 3.729 -0.500 ----- 1.860 -0.994 0.338 RESID 63 (L): -0.432 0.158 ----- -0.191 -0.715 0.194 RESID 64 (C): -2.997 -0.296 ----- -1.564 0.654 -0.637 RESID 65 (G): -0.680 ----- ----- 1.026 ----- -0.015 RESID 66 (F): 0.293 -0.350 ----- -2.612 2.522 -0.158 RESID 67 (Y): -0.874 -0.050 ----- 2.113 -1.716 0.597 RESID 69 (R): -1.900 ----- ----- 2.328 -0.371 0.379 RESID 70 (H): 5.728 0.507 ----- -1.727 0.482 0.194 RESID 71 (A): -0.942 -0.757 ----- 1.017 -1.177 0.026 RESID 72 (E): 0.811 -0.592 ----- 1.819 -0.779 4.017 RESID 73 (L): -4.502 -0.584 ----- -1.986 -2.366 -1.602 RESID 74 (R): -0.909 ----- ----- -0.187 -0.572 0.147 RESID 75 (F): -0.202 -0.472 ----- 0.687 -0.796 0.383 RESID 76 (L): 0.532 -0.072 ----- 1.198 -2.760 -0.525 RESID 77 (D): -0.562 -0.320 ----- -0.085 -1.006 0.437 RESID 78 (L): 3.637 -0.289 ----- 0.230 0.826 0.137 RESID 79 (V): -2.892 -0.297 ----- 0.995 0.374 0.007 RESID 80 (P): ----- -0.381 ----- 1.199 -1.080 ----- RESID 81 (S): -2.220 0.068 ----- -0.211 0.560 0.254 RESID 82 (L): 1.873 -0.535 ----- 0.861 -2.319 0.451 RESID 83 (Q): -4.686 -0.070 ----- 0.112 0.670 0.009 RESID 84 (L): -0.620 -0.363 ----- -1.693 -3.477 0.840 RESID 85 (D): 4.890 0.029 ----- -0.239 2.585 0.244 RESID 86 (P): ----- 0.211 ----- -0.325 0.012 ----- RESID 87 (A): 1.585 0.332 ----- -1.693 0.537 0.473 RESID 88 (Q): 5.899 -0.038 ----- -0.717 -3.105 0.537 RESID 89 (I): -0.294 0.001 ----- -1.258 0.266 -0.301 RESID 90 (Y): 1.029 0.172 ----- -1.026 -0.642 0.477 RESID 91 (R): 0.549 0.358 ----- -1.642 -0.497 0.753 RESID 92 (V): 2.520 0.242 ----- -1.102 -0.920 0.500 RESID 93 (T): -0.138 0.533 ----- 0.097 0.711 0.514 RESID 94 (W): -3.103 0.459 ----- -2.549 2.701 0.117 RESID 95 (F): -0.729 0.636 ----- -0.578 -0.995 0.592 RESID 96 (I): 3.300 0.581 ----- -1.097 4.460 0.384 RESID 97 (S): 5.129 -1.064 ----- 1.639 0.062 0.628 RESID 98 (W): -5.348 0.225 ----- -2.286 2.587 -1.261 RESID 99 (S): -0.669 ----- ----- 2.348 -1.911 0.051 RESID 100 (P): ----- ----- ----- -1.660 2.345 ----- RESID 101 (C): 7.254 ----- ----- 0.485 1.027 0.375 RESID 102 (F): -7.748 ----- ----- 2.454 -2.164 1.368 RESID 103 (S): -4.457 -0.447 ----- 0.816 -2.493 1.831 RESID 104 (W): -3.540 -0.964 ----- 0.931 -1.517 -0.674 RESID 105 (G): -2.129 ----- ----- -0.644 ----- -1.100 RESID 106 (C): -0.829 -0.509 ----- 4.844 2.555 -0.770 RESID 107 (A): -1.847 -0.229 ----- 2.126 0.216 0.720 RESID 108 (G): -3.926 ----- ----- -0.209 ----- 0.604 RESID 109 (E): 1.409 0.297 ----- 0.240 1.494 0.378 RESID 110 (V): 1.188 0.031 ----- 0.704 -0.434 1.358 RESID 111 (R): 0.585 -0.034 ----- 0.343 -0.884 0.282 RESID 112 (A): -0.631 0.138 ----- 0.362 -0.036 -0.125 RESID 113 (F): 1.323 0.113 ----- 0.646 0.327 0.342 RESID 114 (L): -0.067 -0.030 ----- -0.712 -1.213 0.306 RESID 115 (Q): 1.825 0.143 ----- 0.399 0.534 -0.277 RESID 116 (E): -2.770 0.042 ----- -0.345 0.302 -0.308 RESID 117 (N): 3.062 0.130 ----- -0.378 0.060 0.096 RESID 118 (T): -2.183 0.441 ----- -0.501 0.109 0.437 RESID 119 (H): 4.415 -0.378 ----- 0.978 1.607 0.939 RESID 120 (V): 1.688 -0.063 ----- 1.542 -2.126 -0.183 RESID 121 (R): 2.105 0.369 ----- -1.431 -1.476 0.557 RESID 122 (L): 1.198 0.269 ----- -0.637 2.374 0.757 RESID 123 (R): 1.786 0.305 ----- -0.197 0.038 0.753 RESID 124 (I): 0.079 0.280 ----- 0.873 2.319 0.439 RESID 125 (F): 0.334 -0.318 ----- 0.264 -1.083 1.242 RESID 126 (A): -3.042 0.534 ----- -1.082 0.427 0.573 RESID 127 (A): -4.076 0.319 ----- 1.423 -0.252 -0.171 RESID 128 (R): -8.456 ----- ----- 0.468 3.629 -1.186 RESID 129 (I): 1.128 0.063 ----- 0.401 -0.528 -0.001 RESID 130 (Y): 6.098 1.022 ----- -0.926 -2.337 0.473 RESID 131 (D): -0.563 -1.187 ----- 0.329 -4.168 -0.251 RESID 132 (Y): -3.683 -0.529 ----- -0.022 0.190 -2.268 RESID 133 (D): -3.060 ----- ----- -1.064 2.107 -0.705 RESID 134 (P): ----- -0.255 ----- -0.717 0.152 ----- RESID 135 (L): 1.982 0.862 ----- -2.526 -1.609 0.825 RESID 136 (Y): -1.131 0.165 ----- 0.600 0.499 0.033 RESID 137 (K): 3.040 ----- ----- 1.016 -0.775 0.067 RESID 138 (E): 2.949 ----- ----- 0.710 -2.071 1.064 RESID 139 (A): -3.453 -0.247 ----- -0.213 2.119 0.140 RESID 140 (L): -2.741 ----- ----- 0.073 0.113 -0.677 RESID 141 (Q): 0.089 -0.209 ----- 0.780 -0.551 0.675 RESID 142 (M): -1.862 0.010 ----- 0.557 0.702 -0.114 RESID 143 (L): -1.024 0.393 ----- -0.103 0.415 0.188 RESID 144 (R): 2.922 0.553 ----- -0.229 -1.413 0.339 RESID 145 (D): 3.916 -0.033 ----- -0.156 -1.089 1.232 RESID 146 (A): -0.387 0.171 ----- -0.392 -0.651 -0.208 RESID 147 (G): -1.976 ----- ----- -0.224 ----- 0.150 RESID 148 (A): 1.295 0.215 ----- 0.606 -3.058 0.485 RESID 149 (Q): 2.405 -0.187 ----- 0.431 -0.819 -0.102 RESID 150 (V): 6.258 0.007 ----- 1.178 1.854 0.125 RESID 151 (S): -0.285 0.334 ----- -0.182 -0.282 0.546 RESID 152 (I): 0.700 0.606 ----- -4.498 -2.389 -0.061 RESID 153 (M): -4.725 -0.384 ----- 2.357 2.216 0.198 RESID 154 (T): -2.261 0.204 ----- -0.153 1.616 1.772 RESID 155 (Y): -3.063 -0.041 ----- 1.827 0.806 0.619 RESID 156 (D): -1.554 0.025 ----- 0.309 0.226 -0.159 RESID 157 (E): -2.818 -0.172 ----- 1.036 2.072 -0.655 RESID 158 (F): -0.148 0.060 ----- 0.565 1.587 -0.629 RESID 159 (K): -0.297 0.207 ----- -0.832 -0.313 0.823 RESID 160 (H): -3.203 0.031 ----- 1.194 -0.996 0.065 RESID 161 (C): -0.073 0.748 ----- -0.043 1.073 0.122 RESID 162 (W): 0.852 0.578 ----- -0.246 -0.008 -0.246 RESID 163 (D): -6.098 0.243 ----- 0.461 0.153 0.157 RESID 164 (T): -3.742 -0.077 ----- -0.849 1.462 -0.582 RESID 165 (F): -1.812 0.007 ----- 1.141 0.940 0.423 RESID 166 (V): -0.298 -0.181 ----- 0.775 -3.965 -0.171 RESID 167 (D): 2.559 -0.511 ----- -2.017 -1.439 0.391 RESID 168 (H): 1.393 0.134 ----- -2.232 2.255 -0.182 RESID 169 (Q): 3.562 -0.304 ----- 0.051 -0.544 0.177 RESID 170 (G): 9.954 ----- ----- 0.477 ----- 6.303 RESID 171 (C): 1.121 -0.246 ----- 1.978 -0.916 0.767 RESID 172 (P): ----- -0.017 ----- -0.423 0.185 ----- RESID 173 (F): 0.800 -0.109 ----- -1.237 -0.374 0.891 RESID 174 (Q): 2.850 0.260 ----- -0.374 -0.463 0.150 RESID 175 (P): ----- -0.626 ----- 0.430 ----- ----- RESID 176 (W): -5.504 0.024 ----- 0.257 -0.435 -1.064 RESID 177 (D): 1.661 -0.137 ----- 2.945 1.825 0.292 RESID 178 (G): 2.073 ----- ----- 0.263 ----- 0.891 RESID 179 (L): -0.243 0.237 ----- 3.517 0.117 -0.954 RESID 180 (D): 1.230 0.250 ----- 0.171 0.703 0.221 RESID 181 (E): 3.078 -0.141 ----- 0.451 -0.758 0.287 RESID 182 (H): 0.458 0.249 ----- 0.552 -0.485 0.985 RESID 183 (S): -0.148 0.311 ----- 1.442 2.759 0.418 RESID 184 (Q): 1.539 0.175 ----- 0.373 0.386 1.185 RESID 185 (A): 1.412 0.242 ----- 0.279 0.212 0.592 RESID 186 (L): 1.749 0.233 ----- 0.481 1.203 1.203 RESID 187 (S): 2.917 -0.174 ----- 1.718 0.170 0.297 RESID 188 (G): 0.493 ----- ----- 0.578 ----- 0.177 RESID 189 (R): -0.094 0.245 ----- 0.615 0.428 0.242 RESID 190 (L): 0.170 0.204 ----- -0.365 -0.686 1.032 RESID 191 (R): -0.305 0.190 ----- 0.272 0.103 0.567 RESID 192 (A): -2.378 0.089 ----- -0.299 0.140 -0.378 RESID 193 (I): 0.138 0.123 ----- 0.639 1.760 0.604 RESID 194 (L): 1.191 0.223 ----- -0.860 -1.144 0.726 RESID 195 (Q): 0.260 0.106 ----- 0.936 1.257 0.121 RESID 196 (N): -4.694 0.154 ----- -0.825 0.003 -0.251 RESID 197 (Q): 3.550 -0.098 ----- 1.040 -0.715 0.824 RESID 198 (G): -0.775 ----- ----- -0.135 ----- -0.211 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 182 Average Difference: 0.148 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 193 Average Difference: -0.041 +/- 0.364 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: 1.213 ppm Count: 195 Average Difference: -0.116 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 178 Average Difference: -0.105 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.850 ppm Count: 184 Average Difference: -0.234 +/- 0.819 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.743 -0.369 RESID 2 (E): CA 56.348 56.348 57.367 -1.019 RESID 2 (E): CB 30.453 30.453 31.293 -0.840 RESID 3 (A): N 125.932 125.932 125.107 0.825 RESID 3 (A): HA 4.350 4.350 4.424 -0.074 RESID 3 (A): CA 52.407 52.407 51.724 0.683 RESID 3 (A): CB 19.580 19.580 19.873 -0.293 RESID 3 (A): H 8.526 8.526 8.332 0.194 RESID 4 (S): N 116.729 116.729 114.576 2.153 RESID 4 (S): HA 4.766 4.766 4.129 0.637 RESID 4 (S): CA 56.283 56.283 58.056 -1.773 RESID 4 (S): CB 63.278 63.278 62.093 1.185 RESID 4 (S): H 8.397 8.397 8.272 0.125 RESID 5 (P): HA 4.446 4.446 4.197 0.249 RESID 5 (P): CA 63.306 63.306 64.712 -1.406 RESID 5 (P): CB 32.097 32.097 31.956 0.141 RESID 6 (A): N 124.236 124.236 120.433 3.803 RESID 6 (A): HA 4.333 4.333 4.518 -0.185 RESID 6 (A): CA 52.563 52.563 51.371 1.192 RESID 6 (A): CB 19.334 19.334 17.904 1.430 RESID 6 (A): H 8.411 8.411 7.978 0.433 RESID 7 (S): N 114.497 114.497 118.434 -3.937 RESID 7 (S): HA 4.475 4.475 4.319 0.156 RESID 7 (S): CA 58.258 58.258 59.275 -1.017 RESID 7 (S): CB 64.174 64.174 63.786 0.388 RESID 7 (S): H 8.195 8.195 8.275 -0.080 RESID 8 (G): N 110.497 110.497 109.031 1.466 RESID 8 (G): CA 44.846 44.846 44.896 -0.050 RESID 8 (G): H 8.226 8.226 7.479 0.747 RESID 9 (P): HA 4.449 4.449 4.191 0.258 RESID 9 (P): CA 63.434 63.434 63.611 -0.177 RESID 9 (P): CB 32.193 32.193 32.117 0.076 RESID 10 (R): N 120.534 120.534 118.238 2.296 RESID 10 (R): HA 4.341 4.341 4.084 0.257 RESID 10 (R): CA 56.016 56.016 56.751 -0.735 RESID 10 (R): CB 30.809 30.809 30.083 0.726 RESID 10 (R): H 8.469 8.469 8.173 0.296 RESID 11 (H): HA 4.825 4.825 4.656 0.169 RESID 11 (H): CA 55.461 55.461 55.560 -0.099 RESID 11 (H): CB 30.191 30.191 31.073 -0.881 RESID 12 (L): N 122.284 122.284 125.491 -3.207 RESID 12 (L): CA 53.609 53.609 52.644 0.965 RESID 12 (L): CB 45.030 45.030 43.579 1.451 RESID 12 (L): H 8.250 8.250 8.275 -0.025 RESID 13 (M): N 121.493 121.493 119.574 1.919 RESID 13 (M): HA 4.038 4.038 4.273 -0.235 RESID 13 (M): CA 54.449 54.449 55.824 -1.375 RESID 13 (M): CB 35.015 35.015 34.023 0.992 RESID 13 (M): H 8.955 8.955 7.784 1.171 RESID 14 (D): N 127.113 127.113 123.012 4.101 RESID 14 (D): HA 4.100 4.100 4.719 -0.619 RESID 14 (D): CA 52.456 52.456 53.183 -0.727 RESID 14 (D): CB 42.510 42.510 40.598 1.912 RESID 14 (D): H 8.514 8.514 8.545 -0.031 RESID 15 (P): HA 3.853 3.853 4.196 -0.343 RESID 15 (P): CA 66.654 66.654 66.841 -0.187 RESID 15 (P): CB 31.651 31.651 32.127 -0.476 RESID 16 (H): N 115.776 115.776 116.769 -0.993 RESID 16 (H): HA 4.278 4.278 4.446 -0.168 RESID 16 (H): CA 58.918 58.918 60.047 -1.129 RESID 16 (H): CB 29.208 29.208 29.419 -0.211 RESID 16 (H): H 8.591 8.591 8.464 0.127 RESID 17 (I): N 122.675 122.675 119.115 3.560 RESID 17 (I): HA 3.484 3.484 3.529 -0.045 RESID 17 (I): CA 63.226 63.226 64.814 -1.588 RESID 17 (I): CB 36.097 36.097 36.843 -0.745 RESID 17 (I): H 7.558 7.558 8.197 -0.639 RESID 18 (F): N 120.513 120.513 120.864 -0.351 RESID 18 (F): HA 4.003 4.003 4.209 -0.206 RESID 18 (F): CA 62.804 62.804 61.806 0.998 RESID 18 (F): CB 39.640 39.640 39.643 -0.003 RESID 18 (F): H 7.831 7.831 8.472 -0.641 RESID 19 (T): N 114.555 114.555 116.186 -1.631 RESID 19 (T): HA 3.657 3.657 4.184 -0.527 RESID 19 (T): CA 66.485 66.485 66.701 -0.216 RESID 19 (T): CB 68.345 68.345 68.280 0.065 RESID 19 (T): H 9.036 9.036 8.882 0.154 RESID 20 (S): N 113.030 113.030 116.321 -3.291 RESID 20 (S): HA 4.062 4.062 4.172 -0.110 RESID 20 (S): CA 60.610 60.610 61.037 -0.427 RESID 20 (S): CB 63.843 63.843 62.791 1.052 RESID 20 (S): H 7.809 7.809 8.494 -0.685 RESID 21 (N): N 115.629 115.629 121.871 -6.242 RESID 21 (N): HA 4.411 4.411 4.326 0.085 RESID 21 (N): CA 56.989 56.989 55.141 1.848 RESID 21 (N): CB 41.580 41.580 37.566 4.014 RESID 21 (N): H 7.362 7.362 7.414 -0.052 RESID 22 (F): N 117.773 117.773 115.435 2.338 RESID 22 (F): HA 4.273 4.273 4.753 -0.480 RESID 22 (F): CA 56.460 56.460 57.113 -0.653 RESID 22 (F): CB 37.830 37.830 39.002 -1.172 RESID 22 (F): H 8.296 8.296 8.073 0.223 RESID 23 (N): N 115.026 115.026 120.599 -5.573 RESID 23 (N): HA 4.529 4.529 4.555 -0.026 RESID 23 (N): CA 53.642 53.642 55.170 -1.528 RESID 23 (N): CB 36.623 36.623 38.710 -2.087 RESID 23 (N): H 6.097 6.097 7.706 -1.609 RESID 24 (N): N 122.900 122.900 117.633 5.267 RESID 24 (N): HA 4.433 4.433 4.499 -0.066 RESID 24 (N): CA 53.273 53.273 54.396 -1.123 RESID 24 (N): CB 37.892 37.892 37.878 0.014 RESID 24 (N): H 7.083 7.083 8.155 -1.072 RESID 25 (G): N 105.587 105.587 109.291 -3.704 RESID 25 (G): CA 44.865 44.865 44.633 0.232 RESID 25 (G): H 8.520 8.520 8.330 0.190 RESID 26 (I): N 120.182 120.182 118.726 1.456 RESID 26 (I): HA 4.174 4.174 4.671 -0.497 RESID 26 (I): CA 60.443 60.443 58.276 2.167 RESID 26 (I): CB 40.515 40.515 39.367 1.148 RESID 26 (I): H 6.944 6.944 7.668 -0.724 RESID 27 (G): N 111.665 111.665 107.168 4.497 RESID 27 (G): CA 45.319 45.319 45.399 -0.080 RESID 27 (G): H 8.457 8.457 8.335 0.122 RESID 28 (R): N 117.565 117.565 119.397 -1.832 RESID 28 (R): CA 53.565 53.565 54.777 -1.212 RESID 28 (R): H 6.741 6.741 8.025 -1.284 RESID 29 (H): CA 58.003 58.003 55.524 2.479 RESID 29 (H): CB 29.044 29.044 28.029 1.014 RESID 29 (H): H 8.636 8.636 8.554 0.082 RESID 30 (K): N 119.344 119.344 123.443 -4.099 RESID 30 (K): HA 4.421 4.421 4.537 -0.116 RESID 30 (K): CA 56.864 56.864 56.090 0.774 RESID 30 (K): CB 35.191 35.191 33.527 1.664 RESID 30 (K): H 7.870 7.870 7.458 0.412 RESID 31 (T): N 118.233 118.233 114.594 3.639 RESID 31 (T): HA 4.125 4.125 3.680 0.445 RESID 31 (T): CA 63.175 63.175 62.851 0.324 RESID 31 (T): H 8.436 8.436 7.328 1.108 RESID 32 (Y): N 124.026 124.026 120.435 3.591 RESID 32 (Y): HA 4.936 4.936 4.933 0.003 RESID 32 (Y): CA 57.501 57.501 57.457 0.044 RESID 32 (Y): CB 44.404 44.404 42.674 1.730 RESID 32 (Y): H 8.244 8.244 8.390 -0.146 RESID 33 (L): N 125.428 125.428 124.220 1.208 RESID 33 (L): HA 5.079 5.079 5.408 -0.329 RESID 33 (L): CA 54.838 54.838 53.497 1.341 RESID 33 (L): CB 46.984 46.984 45.205 1.779 RESID 33 (L): H 9.232 9.232 8.446 0.786 RESID 34 (C): N 125.975 125.975 125.967 0.008 RESID 34 (C): HA 5.006 5.006 5.237 -0.231 RESID 34 (C): CA 57.145 57.145 56.315 0.830 RESID 34 (C): CB 28.302 28.302 27.924 0.378 RESID 34 (C): H 9.640 9.640 9.214 0.426 RESID 35 (Y): N 121.183 121.183 121.592 -0.409 RESID 35 (Y): HA 6.488 6.488 5.843 0.645 RESID 35 (Y): CA 54.782 54.782 55.045 -0.263 RESID 35 (Y): CB 43.090 43.090 40.964 2.126 RESID 35 (Y): H 9.094 9.094 9.112 -0.018 RESID 36 (E): N 115.538 115.538 121.235 -5.697 RESID 36 (E): HA 5.435 5.435 5.041 0.394 RESID 36 (E): CA 55.391 55.391 54.611 0.780 RESID 36 (E): CB 34.544 34.544 34.040 0.504 RESID 36 (E): H 8.977 8.977 8.728 0.249 RESID 37 (V): N 121.600 121.600 123.803 -2.203 RESID 37 (V): HA 5.159 5.159 4.686 0.473 RESID 37 (V): CA 62.048 62.048 60.730 1.317 RESID 37 (V): CB 35.070 35.070 33.560 1.510 RESID 37 (V): H 9.271 9.271 8.980 0.291 RESID 38 (E): N 125.227 125.227 125.596 -0.369 RESID 38 (E): HA 5.218 5.218 4.997 0.221 RESID 38 (E): CA 54.252 54.252 54.683 -0.431 RESID 38 (E): CB 34.927 34.927 33.479 1.448 RESID 38 (E): H 9.114 9.114 8.311 0.803 RESID 39 (R): N 124.872 124.872 125.960 -1.088 RESID 39 (R): HA 5.365 5.365 4.385 0.980 RESID 39 (R): CA 55.247 55.247 55.998 -0.751 RESID 39 (R): CB 32.565 32.565 31.574 0.991 RESID 39 (R): H 9.215 9.215 8.320 0.895 RESID 40 (L): N 126.510 126.510 126.017 0.493 RESID 40 (L): HA 4.753 4.753 4.828 -0.075 RESID 40 (L): CA 54.323 54.323 53.992 0.332 RESID 40 (L): CB 40.843 40.843 43.569 -2.726 RESID 40 (L): H 8.659 8.659 7.759 0.900 RESID 41 (D): N 124.410 124.410 121.353 3.057 RESID 41 (D): HA 4.793 4.793 4.665 0.128 RESID 41 (D): CA 53.218 53.218 54.288 -1.070 RESID 41 (D): CB 41.733 41.733 43.199 -1.466 RESID 41 (D): H 8.575 8.575 8.162 0.413 RESID 42 (N): N 123.319 123.319 122.387 0.932 RESID 42 (N): HA 4.420 4.420 4.387 0.033 RESID 42 (N): CA 54.173 54.173 53.916 0.258 RESID 42 (N): CB 37.847 37.847 38.219 -0.372 RESID 42 (N): H 9.048 9.048 8.984 0.064 RESID 43 (G): N 106.044 106.044 103.587 2.457 RESID 43 (G): CA 45.394 45.394 45.267 0.127 RESID 43 (G): H 8.548 8.548 8.340 0.208 RESID 44 (T): N 115.893 115.893 121.263 -5.370 RESID 44 (T): HA 4.524 4.524 4.198 0.326 RESID 44 (T): CA 61.285 61.285 62.964 -1.679 RESID 44 (T): CB 70.572 70.572 68.771 1.801 RESID 44 (T): H 7.833 7.833 7.827 0.007 RESID 45 (S): N 119.589 119.589 123.706 -4.117 RESID 45 (S): HA 4.804 4.804 5.081 -0.277 RESID 45 (S): CA 58.080 58.080 57.156 0.924 RESID 45 (S): CB 64.265 64.265 63.705 0.560 RESID 45 (S): H 8.590 8.590 8.493 0.097 RESID 46 (V): N 125.827 125.827 120.724 5.103 RESID 46 (V): HA 4.293 4.293 4.386 -0.093 RESID 46 (V): CA 61.843 61.843 60.163 1.680 RESID 46 (V): CB 33.517 33.517 32.719 0.798 RESID 46 (V): H 9.034 9.034 8.717 0.317 RESID 47 (K): N 126.528 126.528 128.428 -1.900 RESID 47 (K): HA 4.285 4.285 4.283 0.002 RESID 47 (K): CA 57.665 57.665 55.947 1.718 RESID 47 (K): CB 32.792 32.792 32.622 0.170 RESID 47 (K): H 8.738 8.738 8.475 0.263 RESID 48 (M): N 122.645 122.645 126.721 -4.076 RESID 48 (M): HA 5.195 5.195 4.379 0.816 RESID 48 (M): CA 54.747 54.747 57.116 -2.369 RESID 48 (M): CB 32.379 32.379 33.153 -0.774 RESID 48 (M): H 8.334 8.334 8.293 0.041 RESID 49 (D): N 123.713 123.713 119.880 3.833 RESID 49 (D): HA 4.424 4.424 4.605 -0.181 RESID 49 (D): CA 56.610 56.610 55.987 0.623 RESID 49 (D): CB 41.034 41.034 41.115 -0.081 RESID 49 (D): H 8.575 8.575 8.682 -0.107 RESID 50 (Q): N 117.540 117.540 118.358 -0.818 RESID 50 (Q): H 9.110 9.110 8.329 0.781 RESID 51 (H): HA 5.151 5.151 4.732 0.419 RESID 51 (H): CA 54.834 54.834 56.366 -1.532 RESID 51 (H): H 8.031 8.031 8.221 -0.190 RESID 52 (R): N 117.888 117.888 119.695 -1.807 RESID 52 (R): HA 5.237 5.237 5.162 0.075 RESID 52 (R): CA 55.055 55.055 53.883 1.172 RESID 52 (R): CB 33.054 33.054 31.822 1.232 RESID 52 (R): H 7.685 7.685 7.834 -0.149 RESID 53 (G): N 108.573 108.573 107.730 0.843 RESID 53 (G): CA 45.708 45.708 44.992 0.716 RESID 53 (G): H 7.529 7.529 7.741 -0.212 RESID 54 (F): N 113.146 113.146 117.831 -4.685 RESID 54 (F): HA 5.995 5.995 5.851 0.144 RESID 54 (F): CA 55.856 55.856 55.593 0.263 RESID 54 (F): CB 44.363 44.363 42.225 2.138 RESID 54 (F): H 8.287 8.287 7.854 0.433 RESID 55 (L): N 119.389 119.389 118.335 1.054 RESID 55 (L): HA 4.695 4.695 4.761 -0.066 RESID 55 (L): CA 53.712 53.712 52.712 1.000 RESID 55 (L): CB 46.628 46.628 44.836 1.792 RESID 55 (L): H 9.452 9.452 8.576 0.876 RESID 56 (H): N 114.176 114.176 116.291 -2.115 RESID 56 (H): HA 5.439 5.439 5.145 0.294 RESID 56 (H): CA 53.465 53.465 52.989 0.476 RESID 56 (H): CB 31.467 31.467 30.621 0.846 RESID 56 (H): H 7.709 7.709 7.120 0.589 RESID 57 (N): N 116.522 116.522 119.565 -3.043 RESID 57 (N): HA 4.415 4.415 4.461 -0.046 RESID 57 (N): CA 54.184 54.184 53.474 0.710 RESID 57 (N): CB 38.662 38.662 38.381 0.281 RESID 57 (N): H 8.684 8.684 7.847 0.837 RESID 58 (Q): N 122.850 122.850 118.018 4.832 RESID 58 (Q): HA 4.389 4.389 4.082 0.307 RESID 58 (Q): CA 54.853 54.853 57.041 -2.188 RESID 58 (Q): CB 30.382 30.382 29.059 1.323 RESID 58 (Q): H 9.099 9.099 7.964 1.135 RESID 59 (A): HA 4.300 4.300 4.178 0.122 RESID 59 (A): CA 52.504 52.504 54.193 -1.688 RESID 59 (A): CB 19.421 19.421 19.028 0.393 RESID 60 (K): N 119.998 119.998 116.847 3.151 RESID 60 (K): HA 3.776 3.776 4.386 -0.610 RESID 60 (K): CA 56.301 56.301 55.777 0.524 RESID 60 (K): CB 32.816 32.816 33.885 -1.069 RESID 60 (K): H 8.344 8.344 7.857 0.487 RESID 61 (N): N 119.688 119.688 118.476 1.212 RESID 61 (N): HA 4.455 4.455 4.424 0.031 RESID 61 (N): CA 52.904 52.904 54.908 -2.004 RESID 61 (N): CB 38.537 38.537 36.663 1.874 RESID 61 (N): H 8.643 8.643 8.783 -0.140 RESID 62 (L): N 124.761 124.761 115.364 9.397 RESID 62 (L): HA 3.934 3.934 4.426 -0.492 RESID 62 (L): CA 57.245 57.245 56.479 0.766 RESID 62 (L): CB 40.943 40.943 41.575 -0.632 RESID 62 (L): H 8.873 8.873 7.878 0.995 RESID 63 (L): N 120.312 120.312 119.043 1.269 RESID 63 (L): HA 4.199 4.199 4.403 -0.204 RESID 63 (L): CA 57.077 57.077 56.878 0.199 RESID 63 (L): CB 41.257 41.257 42.281 -1.024 RESID 63 (L): H 8.145 8.145 8.401 -0.256 RESID 64 (C): N 113.898 113.898 117.256 -3.358 RESID 64 (C): HA 4.171 4.171 4.641 -0.470 RESID 64 (C): CA 57.784 57.784 59.598 -1.814 RESID 64 (C): CB 28.718 28.718 29.267 -0.549 RESID 64 (C): H 7.376 7.376 8.261 -0.885 RESID 65 (G): N 108.894 108.894 108.436 0.458 RESID 65 (G): CA 45.983 45.983 45.406 0.577 RESID 65 (G): H 7.789 7.789 7.747 0.042 RESID 66 (F): N 118.711 118.711 119.360 -0.649 RESID 66 (F): HA 3.917 3.917 4.579 -0.662 RESID 66 (F): CA 55.940 55.940 57.435 -1.495 RESID 66 (F): CB 40.268 40.268 39.789 0.479 RESID 66 (F): H 7.699 7.699 7.334 0.365 RESID 67 (Y): N 124.623 124.623 119.680 4.943 RESID 67 (Y): HA 4.300 4.300 4.541 -0.241 RESID 67 (Y): CA 58.764 58.764 56.787 1.977 RESID 67 (Y): CB 38.153 38.153 38.082 0.071 RESID 67 (Y): H 8.568 8.568 6.867 1.701 RESID 69 (R): N 121.427 121.427 122.215 -0.788 RESID 69 (R): CA 57.057 57.057 54.745 2.312 RESID 69 (R): CB 32.296 32.296 33.875 -1.579 RESID 69 (R): H 8.313 8.313 8.211 0.102 RESID 70 (H): N 128.351 128.351 119.351 9.000 RESID 70 (H): HA 4.782 4.782 4.711 0.071 RESID 70 (H): CA 56.716 56.716 54.512 2.204 RESID 70 (H): CB 31.776 31.776 30.879 0.897 RESID 70 (H): H 9.182 9.182 7.856 1.326 RESID 71 (A): N 125.649 125.649 128.688 -3.039 RESID 71 (A): HA 3.357 3.357 3.800 -0.443 RESID 71 (A): CA 55.782 55.782 55.427 0.355 RESID 71 (A): CB 18.010 18.010 18.716 -0.706 RESID 71 (A): H 8.968 8.968 8.903 0.065 RESID 72 (E): N 119.941 119.941 117.973 1.968 RESID 72 (E): HA 2.977 2.977 3.688 -0.711 RESID 72 (E): CA 60.956 60.956 59.303 1.653 RESID 72 (E): CB 28.006 28.006 29.006 -1.000 RESID 72 (E): H 12.692 12.692 8.566 4.126 RESID 73 (L): N 114.882 114.882 120.435 -5.553 RESID 73 (L): HA 3.585 3.585 4.213 -0.628 RESID 73 (L): CA 56.661 56.661 57.894 -1.233 RESID 73 (L): CB 39.245 39.245 41.475 -2.230 RESID 73 (L): H 6.637 6.637 8.159 -1.522 RESID 74 (R): N 117.799 117.799 118.009 -0.210 RESID 74 (R): CA 59.042 59.042 59.077 -0.035 RESID 74 (R): CB 29.175 29.175 29.752 -0.577 RESID 74 (R): H 7.556 7.556 7.737 -0.181 RESID 75 (F): N 119.783 119.783 119.502 0.281 RESID 75 (F): HA 3.561 3.561 4.235 -0.674 RESID 75 (F): CA 61.674 61.674 59.398 2.276 RESID 75 (F): CB 38.038 38.038 38.973 -0.935 RESID 75 (F): H 8.233 8.233 7.662 0.571 RESID 76 (L): N 119.526 119.526 120.565 -1.039 RESID 76 (L): HA 3.558 3.558 3.407 0.151 RESID 76 (L): CA 58.039 58.039 56.855 1.185 RESID 76 (L): CB 39.016 39.016 41.843 -2.827 RESID 76 (L): H 7.629 7.629 7.663 -0.034 RESID 77 (D): N 118.215 118.215 120.212 -1.997 RESID 77 (D): HA 4.158 4.158 4.372 -0.214 RESID 77 (D): CA 56.400 56.400 56.409 -0.009 RESID 77 (D): CB 40.368 40.368 41.230 -0.862 RESID 77 (D): H 8.190 8.190 8.436 -0.246 RESID 78 (L): N 117.496 117.496 114.189 3.307 RESID 78 (L): HA 4.290 4.290 4.545 -0.255 RESID 78 (L): CA 54.985 54.985 55.080 -0.095 RESID 78 (L): CB 42.401 42.401 41.885 0.516 RESID 78 (L): H 7.252 7.252 7.183 0.069 RESID 79 (V): N 120.915 120.915 122.515 -1.600 RESID 79 (V): HA 3.223 3.223 3.538 -0.315 RESID 79 (V): CA 68.528 68.528 68.016 0.512 RESID 79 (V): CB 29.120 29.120 29.533 -0.413 RESID 79 (V): H 7.179 7.179 6.812 0.367 RESID 80 (P): HA 3.975 3.975 4.296 -0.321 RESID 80 (P): CA 66.787 66.787 65.306 1.481 RESID 80 (P): CB 29.808 29.808 30.976 -1.168 RESID 81 (S): N 112.727 112.727 112.707 0.020 RESID 81 (S): HA 4.314 4.314 4.255 0.059 RESID 81 (S): CA 60.618 60.618 60.762 -0.144 RESID 81 (S): CB 63.450 63.450 63.175 0.275 RESID 81 (S): H 7.828 7.828 7.471 0.357 RESID 82 (L): N 120.918 120.918 119.225 1.693 RESID 82 (L): HA 3.874 3.874 4.382 -0.508 RESID 82 (L): CA 55.492 55.492 55.745 -0.253 RESID 82 (L): CB 40.211 40.211 42.300 -2.090 RESID 82 (L): H 7.912 7.912 7.639 0.273 RESID 83 (Q): N 111.397 111.397 115.865 -4.468 RESID 83 (Q): HA 3.808 3.808 4.010 -0.202 RESID 83 (Q): CA 56.166 56.166 55.853 0.313 RESID 83 (Q): CB 26.668 26.668 27.248 -0.581 RESID 83 (Q): H 7.458 7.458 7.794 -0.336 RESID 84 (L): N 118.520 118.520 119.797 -1.277 RESID 84 (L): HA 3.719 3.719 4.038 -0.319 RESID 84 (L): CA 54.742 54.742 56.770 -2.028 RESID 84 (L): CB 39.245 39.245 42.632 -3.387 RESID 84 (L): H 8.736 8.736 8.155 0.581 RESID 85 (D): N 126.187 126.187 121.207 4.980 RESID 85 (D): HA 4.883 4.883 4.864 0.019 RESID 85 (D): CA 51.346 51.346 51.363 -0.017 RESID 85 (D): CB 42.948 42.948 41.561 1.387 RESID 85 (D): H 8.415 8.415 8.118 0.297 RESID 86 (P): HA 3.928 3.928 3.464 0.464 RESID 86 (P): CA 63.638 63.638 63.598 0.040 RESID 86 (P): CB 31.286 31.286 31.957 -0.671 RESID 87 (A): N 121.030 121.030 121.738 -0.708 RESID 87 (A): HA 4.418 4.418 4.046 0.372 RESID 87 (A): CA 52.172 52.172 53.865 -1.693 RESID 87 (A): CB 19.348 19.348 18.663 0.685 RESID 87 (A): H 8.504 8.504 7.719 0.785 RESID 88 (Q): N 119.601 119.601 118.330 1.271 RESID 88 (Q): HA 4.522 4.522 4.336 0.186 RESID 88 (Q): CA 53.434 53.434 54.938 -1.504 RESID 88 (Q): CB 30.049 30.049 30.359 -0.310 RESID 88 (Q): H 8.125 8.125 8.334 -0.209 RESID 89 (I): N 118.195 118.195 120.191 -1.996 RESID 89 (I): HA 4.969 4.969 4.576 0.393 RESID 89 (I): CA 59.541 59.541 59.026 0.515 RESID 89 (I): CB 39.252 39.252 38.286 0.966 RESID 89 (I): H 8.099 8.099 8.178 -0.079 RESID 90 (Y): N 122.421 122.421 123.115 -0.694 RESID 90 (Y): HA 5.361 5.361 5.188 0.173 RESID 90 (Y): CA 56.040 56.040 56.776 -0.737 RESID 90 (Y): CB 42.826 42.826 43.233 -0.407 RESID 90 (Y): H 8.892 8.892 8.453 0.439 RESID 91 (R): N 121.043 121.043 121.029 0.014 RESID 91 (R): HA 5.243 5.243 4.910 0.333 RESID 91 (R): CA 54.535 54.535 55.724 -1.189 RESID 91 (R): CB 33.132 33.132 33.553 -0.421 RESID 91 (R): H 9.327 9.327 8.596 0.731 RESID 92 (V): N 132.287 132.287 129.515 2.772 RESID 92 (V): HA 4.924 4.924 4.617 0.307 RESID 92 (V): CA 60.905 60.905 62.060 -1.155 RESID 92 (V): CB 32.853 32.853 31.928 0.925 RESID 92 (V): H 9.668 9.668 9.005 0.663 RESID 93 (T): N 124.468 124.468 124.927 -0.459 RESID 93 (T): HA 5.264 5.264 4.568 0.696 RESID 93 (T): CA 61.616 61.616 63.344 -1.728 RESID 93 (T): CB 70.082 70.082 69.891 0.191 RESID 93 (T): H 9.381 9.381 8.817 0.564 RESID 94 (W): N 124.491 124.491 128.500 -4.009 RESID 94 (W): HA 5.666 5.666 5.006 0.660 RESID 94 (W): CA 52.205 52.205 54.706 -2.502 RESID 94 (W): CB 33.668 33.668 30.526 3.142 RESID 94 (W): H 9.071 9.071 9.109 -0.038 RESID 95 (F): N 122.179 122.179 122.975 -0.796 RESID 95 (F): HA 5.670 5.670 4.962 0.708 RESID 95 (F): CA 56.774 56.774 57.282 -0.508 RESID 95 (F): CB 39.449 39.449 40.040 -0.591 RESID 95 (F): H 9.578 9.578 9.282 0.296 RESID 96 (I): N 125.072 125.072 121.784 3.288 RESID 96 (I): HA 5.973 5.973 5.357 0.616 RESID 96 (I): CA 58.427 58.427 59.636 -1.209 RESID 96 (I): CB 45.073 45.073 40.986 4.087 RESID 96 (I): H 9.816 9.816 9.276 0.540 RESID 97 (S): N 124.020 124.020 117.813 6.207 RESID 97 (S): HA 3.623 3.623 4.919 -1.296 RESID 97 (S): CA 61.750 61.750 59.696 2.054 RESID 97 (S): CB 63.711 63.711 64.162 -0.451 RESID 97 (S): H 9.156 9.156 8.532 0.624 RESID 98 (W): N 114.829 114.829 121.658 -6.829 RESID 98 (W): HA 5.339 5.339 5.254 0.085 RESID 98 (W): CA 54.671 54.671 56.554 -1.883 RESID 98 (W): CB 34.751 34.751 32.250 2.501 RESID 98 (W): H 6.619 6.619 7.965 -1.346 RESID 99 (S): N 115.444 115.444 116.794 -1.350 RESID 99 (S): CA 58.045 58.045 57.146 0.899 RESID 99 (S): CB 61.927 61.927 62.847 -0.920 RESID 99 (S): H 8.590 8.590 8.394 0.196 RESID 100 (P): CA 61.925 61.925 63.494 -1.569 RESID 100 (P): CB 34.796 34.796 32.542 2.254 RESID 101 (C): N 121.768 121.768 115.909 5.859 RESID 101 (C): CA 58.659 58.659 57.744 0.915 RESID 101 (C): CB 30.189 30.189 29.064 1.125 RESID 101 (C): H 8.686 8.686 8.565 0.121 RESID 102 (F): N 115.031 115.031 118.573 -3.542 RESID 102 (F): CA 58.960 58.960 54.892 4.068 RESID 102 (F): CB 40.157 40.157 41.860 -1.703 RESID 102 (F): H 9.318 9.318 7.607 1.711 RESID 103 (S): N 119.552 119.552 122.107 -2.555 RESID 103 (S): HA 3.713 3.713 4.216 -0.503 RESID 103 (S): CA 63.368 63.368 61.322 2.046 RESID 103 (S): CB 60.539 60.539 62.783 -2.244 RESID 103 (S): H 10.858 10.858 8.911 1.947 RESID 104 (W): N 117.909 117.909 122.088 -4.179 RESID 104 (W): HA 3.776 3.776 4.771 -0.995 RESID 104 (W): CA 59.214 59.214 58.751 0.463 RESID 104 (W): CB 27.886 27.886 29.610 -1.724 RESID 104 (W): H 7.880 7.880 8.570 -0.690 RESID 105 (G): N 106.359 106.359 108.846 -2.487 RESID 105 (G): CA 46.081 46.081 46.972 -0.891 RESID 105 (G): H 7.468 7.468 8.671 -1.203 RESID 106 (C): N 120.359 120.359 121.612 -1.253 RESID 106 (C): HA 3.859 3.859 4.623 -0.764 RESID 106 (C): CA 67.102 67.102 62.578 4.524 RESID 106 (C): CB 28.718 28.718 26.575 2.143 RESID 106 (C): H 7.366 7.366 8.416 -1.050 RESID 107 (A): N 119.725 119.725 122.909 -3.184 RESID 107 (A): HA 3.865 3.865 4.103 -0.238 RESID 107 (A): CA 56.934 56.934 55.148 1.786 RESID 107 (A): CB 18.443 18.443 18.017 0.426 RESID 107 (A): H 8.719 8.719 8.466 0.253 RESID 108 (G): N 103.829 103.829 107.318 -3.489 RESID 108 (G): CA 46.894 46.894 46.950 -0.056 RESID 108 (G): H 8.555 8.555 7.846 0.709 RESID 109 (E): N 123.162 123.162 122.541 0.621 RESID 109 (E): HA 4.266 4.266 4.076 0.190 RESID 109 (E): CA 59.292 59.292 59.076 0.216 RESID 109 (E): CB 30.382 30.382 29.254 1.128 RESID 109 (E): H 8.023 8.023 7.867 0.156 RESID 110 (V): N 121.866 121.866 120.977 0.889 RESID 110 (V): HA 3.699 3.699 3.672 0.027 RESID 110 (V): CA 67.043 67.043 66.243 0.800 RESID 110 (V): CB 31.006 31.006 31.563 -0.557 RESID 110 (V): H 8.942 8.942 7.680 1.262 RESID 111 (R): N 120.587 120.587 120.643 -0.056 RESID 111 (R): HA 3.786 3.786 3.808 -0.022 RESID 111 (R): CA 60.081 60.081 59.975 0.106 RESID 111 (R): CB 29.175 29.175 29.975 -0.800 RESID 111 (R): H 8.653 8.653 8.056 0.597 RESID 112 (A): N 120.687 120.687 121.239 -0.552 RESID 112 (A): HA 4.134 4.134 4.046 0.088 RESID 112 (A): CA 55.418 55.418 55.048 0.370 RESID 112 (A): CB 17.991 17.991 18.107 -0.116 RESID 112 (A): H 7.875 7.875 7.844 0.031 RESID 113 (F): N 118.950 118.950 119.593 -0.643 RESID 113 (F): HA 4.337 4.337 4.132 0.205 RESID 113 (F): CA 61.376 61.376 61.691 -0.315 RESID 113 (F): CB 39.387 39.387 39.106 0.281 RESID 113 (F): H 8.139 8.139 7.744 0.395 RESID 114 (L): N 120.595 120.595 120.117 0.478 RESID 114 (L): HA 3.800 3.800 3.672 0.128 RESID 114 (L): CA 57.133 57.133 58.207 -1.074 RESID 114 (L): CB 40.909 40.909 41.913 -1.004 RESID 114 (L): H 8.639 8.639 8.433 0.206 RESID 115 (Q): N 117.666 117.666 115.181 2.485 RESID 115 (Q): HA 4.023 4.023 3.949 0.074 RESID 115 (Q): CA 58.386 58.386 58.368 0.018 RESID 115 (Q): CB 28.538 28.538 28.682 -0.144 RESID 115 (Q): H 8.167 8.167 8.301 -0.134 RESID 116 (E): N 115.380 115.380 117.589 -2.209 RESID 116 (E): HA 4.322 4.322 4.294 0.028 RESID 116 (E): CA 57.062 57.062 56.455 0.607 RESID 116 (E): CB 30.715 30.715 30.826 -0.111 RESID 116 (E): H 7.448 7.448 7.499 -0.051 RESID 117 (N): N 119.831 119.831 117.653 2.178 RESID 117 (N): HA 5.065 5.065 4.975 0.090 RESID 117 (N): CA 52.185 52.185 52.410 -0.225 RESID 117 (N): CB 38.246 38.246 39.080 -0.834 RESID 117 (N): H 7.632 7.632 8.140 -0.508 RESID 118 (T): N 111.041 111.041 116.535 -5.494 RESID 118 (T): HA 4.317 4.317 3.922 0.395 RESID 118 (T): CA 64.081 64.081 64.812 -0.731 RESID 118 (T): CB 68.767 68.767 68.738 0.029 RESID 118 (T): H 8.054 8.054 7.749 0.305 RESID 119 (H): N 120.403 120.403 115.874 4.529 RESID 119 (H): HA 4.289 4.289 4.508 -0.219 RESID 119 (H): CA 56.601 56.601 55.591 1.010 RESID 119 (H): CB 30.320 30.320 28.497 1.823 RESID 119 (H): H 9.248 9.248 8.208 1.040 RESID 120 (V): N 120.001 120.001 118.053 1.948 RESID 120 (V): HA 4.526 4.526 4.641 -0.115 RESID 120 (V): CA 61.890 61.890 60.373 1.517 RESID 120 (V): CB 32.995 32.995 34.859 -1.864 RESID 120 (V): H 7.379 7.379 7.361 0.018 RESID 121 (R): N 125.312 125.312 125.155 0.157 RESID 121 (R): HA 4.810 4.810 4.425 0.385 RESID 121 (R): CA 53.067 53.067 55.180 -2.113 RESID 121 (R): CB 30.580 30.580 31.765 -1.185 RESID 121 (R): H 8.775 8.775 8.367 0.408 RESID 122 (L): N 125.483 125.483 125.821 -0.338 RESID 122 (L): HA 5.160 5.160 4.866 0.294 RESID 122 (L): CA 53.301 53.301 53.115 0.186 RESID 122 (L): CB 46.672 46.672 43.860 2.812 RESID 122 (L): H 9.345 9.345 8.690 0.655 RESID 123 (R): N 127.748 127.748 126.157 1.591 RESID 123 (R): HA 4.736 4.736 4.384 0.352 RESID 123 (R): CA 54.167 54.167 54.338 -0.171 RESID 123 (R): CB 32.812 32.812 32.593 0.219 RESID 123 (R): H 9.053 9.053 8.147 0.906 RESID 124 (I): N 123.665 123.665 123.640 0.025 RESID 124 (I): HA 4.442 4.442 4.170 0.272 RESID 124 (I): CA 60.759 60.759 60.012 0.747 RESID 124 (I): CB 41.893 41.893 39.350 2.543 RESID 124 (I): H 9.019 9.019 8.311 0.708 RESID 125 (F): N 126.320 126.320 126.659 -0.339 RESID 125 (F): HA 5.165 5.165 5.382 -0.217 RESID 125 (F): CA 55.914 55.914 55.462 0.452 RESID 125 (F): CB 40.819 40.819 40.680 0.139 RESID 125 (F): H 9.359 9.359 8.141 1.218 RESID 126 (A): N 124.526 124.526 127.690 -3.164 RESID 126 (A): HA 5.816 5.816 5.085 0.731 RESID 126 (A): CA 48.870 48.870 50.256 -1.386 RESID 126 (A): CB 20.334 20.334 19.625 0.709 RESID 126 (A): H 9.091 9.091 8.469 0.622 RESID 127 (A): N 126.272 126.272 128.160 -1.888 RESID 127 (A): HA 4.751 4.751 4.376 0.375 RESID 127 (A): CA 55.468 55.468 53.727 1.741 RESID 127 (A): CB 19.605 19.605 19.706 -0.102 RESID 127 (A): H 9.049 9.049 8.972 0.077 RESID 128 (R): N 108.570 108.570 117.545 -8.975 RESID 128 (R): CA 54.414 54.414 54.767 -0.353 RESID 128 (R): CB 37.206 37.206 33.343 3.862 RESID 128 (R): H 6.741 6.741 7.470 -0.729 RESID 129 (I): N 121.285 121.285 122.527 -1.242 RESID 129 (I): HA 4.291 4.291 4.296 -0.005 RESID 129 (I): CA 60.867 60.867 61.104 -0.237 RESID 129 (I): CB 38.829 38.829 38.881 -0.052 RESID 129 (I): H 8.340 8.340 8.466 -0.126 RESID 130 (Y): N 130.143 130.143 128.270 1.873 RESID 130 (Y): HA 5.335 5.335 4.606 0.729 RESID 130 (Y): CA 56.926 56.926 57.224 -0.298 RESID 130 (Y): CB 38.163 38.163 39.308 -1.145 RESID 130 (Y): H 8.870 8.870 8.477 0.393 RESID 131 (D): N 123.662 123.662 121.514 2.148 RESID 131 (D): HA 3.667 3.667 4.959 -1.292 RESID 131 (D): CA 54.713 54.713 53.762 0.951 RESID 131 (D): CB 38.901 38.901 42.876 -3.975 RESID 131 (D): H 8.123 8.123 7.612 0.511 RESID 132 (Y): N 116.852 116.852 118.986 -2.134 RESID 132 (Y): HA 3.915 3.915 4.471 -0.556 RESID 132 (Y): CA 59.468 59.468 58.436 1.032 RESID 132 (Y): CB 39.037 39.037 38.846 0.191 RESID 132 (Y): H 6.448 6.448 8.459 -2.011 RESID 133 (D): N 116.930 116.930 119.757 -2.827 RESID 133 (D): CA 50.165 50.165 51.436 -1.271 RESID 133 (D): CB 42.782 42.782 40.796 1.986 RESID 133 (D): H 7.005 7.005 8.144 -1.139 RESID 134 (P): HA 4.103 4.103 4.383 -0.280 RESID 134 (P): CA 63.701 63.701 64.289 -0.588 RESID 134 (P): CB 32.090 32.090 31.807 0.283 RESID 135 (L): N 120.252 120.252 117.004 3.248 RESID 135 (L): HA 4.698 4.698 3.954 0.744 RESID 135 (L): CA 54.381 54.381 56.104 -1.723 RESID 135 (L): CB 39.744 39.744 40.839 -1.095 RESID 135 (L): H 8.456 8.456 7.771 0.684 RESID 136 (Y): N 117.432 117.432 118.622 -1.190 RESID 136 (Y): HA 4.061 4.061 3.937 0.124 RESID 136 (Y): CA 61.058 61.058 60.481 0.577 RESID 136 (Y): CB 37.580 37.580 37.188 0.392 RESID 136 (Y): H 8.028 8.028 7.756 0.272 RESID 137 (K): N 122.000 122.000 119.749 2.251 RESID 137 (K): CA 60.299 60.299 58.854 1.445 RESID 137 (K): CB 30.798 30.798 31.646 -0.848 RESID 137 (K): H 7.503 7.503 7.043 0.460 RESID 138 (E): N 121.833 121.833 119.368 2.465 RESID 138 (E): CA 59.841 59.841 58.996 0.845 RESID 138 (E): CB 27.469 27.469 29.166 -1.698 RESID 138 (E): H 8.752 8.752 8.312 0.440 RESID 139 (A): N 119.592 119.592 122.505 -2.913 RESID 139 (A): HA 3.846 3.846 4.187 -0.341 RESID 139 (A): CA 55.140 55.140 54.973 0.167 RESID 139 (A): CB 20.255 20.255 18.464 1.791 RESID 139 (A): H 7.682 7.682 7.849 -0.167 RESID 140 (L): N 116.268 116.268 119.133 -2.865 RESID 140 (L): CA 58.193 58.193 57.453 0.740 RESID 140 (L): CB 41.095 41.095 42.041 -0.946 RESID 140 (L): H 7.175 7.175 7.628 -0.453 RESID 141 (Q): N 117.550 117.550 119.403 -1.853 RESID 141 (Q): HA 3.719 3.719 4.106 -0.387 RESID 141 (Q): CA 59.051 59.051 58.671 0.380 RESID 141 (Q): CB 27.594 27.594 28.663 -1.069 RESID 141 (Q): H 8.322 8.322 7.628 0.694 RESID 142 (M): N 118.520 118.520 118.517 0.003 RESID 142 (M): HA 4.135 4.135 4.202 -0.067 RESID 142 (M): CA 59.051 59.051 58.317 0.734 RESID 142 (M): CB 33.170 33.170 32.265 0.905 RESID 142 (M): H 8.241 8.241 7.711 0.530 RESID 143 (L): N 118.659 118.659 119.842 -1.183 RESID 143 (L): HA 4.292 4.292 4.109 0.183 RESID 143 (L): CA 58.115 58.115 57.359 0.756 RESID 143 (L): CB 41.377 41.377 42.009 -0.632 RESID 143 (L): H 7.932 7.932 8.514 -0.582 RESID 144 (R): N 121.294 121.294 120.621 0.673 RESID 144 (R): HA 4.426 4.426 3.924 0.502 RESID 144 (R): CA 58.989 58.989 59.141 -0.152 RESID 144 (R): CB 28.108 28.108 29.418 -1.310 RESID 144 (R): H 7.968 7.968 7.596 0.372 RESID 145 (D): N 122.553 122.553 118.373 4.180 RESID 145 (D): HA 4.429 4.429 4.440 -0.011 RESID 145 (D): CA 56.578 56.578 56.410 0.168 RESID 145 (D): CB 39.590 39.590 40.505 -0.915 RESID 145 (D): H 8.868 8.868 7.892 0.976 RESID 146 (A): N 120.102 120.102 120.086 0.016 RESID 146 (A): HA 4.418 4.418 4.197 0.221 RESID 146 (A): CA 52.034 52.034 52.710 -0.676 RESID 146 (A): CB 19.295 19.295 19.433 -0.138 RESID 146 (A): H 7.737 7.737 7.923 -0.186 RESID 147 (G): N 105.039 105.039 105.825 -0.786 RESID 147 (G): CA 44.864 44.864 44.674 0.190 RESID 147 (G): H 7.966 7.966 7.761 0.205 RESID 148 (A): N 124.181 124.181 124.982 -0.801 RESID 148 (A): HA 4.689 4.689 3.943 0.746 RESID 148 (A): CA 51.459 51.459 52.949 -1.490 RESID 148 (A): CB 18.479 18.479 19.433 -0.955 RESID 148 (A): H 8.051 8.051 7.968 0.083 RESID 149 (Q): N 122.185 122.185 120.418 1.767 RESID 149 (Q): HA 4.439 4.439 4.520 -0.081 RESID 149 (Q): CA 54.955 54.955 55.209 -0.254 RESID 149 (Q): CB 29.421 29.421 30.949 -1.528 RESID 149 (Q): H 7.953 7.953 7.857 0.096 RESID 150 (V): N 127.399 127.399 123.110 4.289 RESID 150 (V): HA 4.752 4.752 4.716 0.036 RESID 150 (V): CA 61.439 61.439 60.302 1.137 RESID 150 (V): CB 33.178 33.178 32.325 0.854 RESID 150 (V): H 8.658 8.658 8.351 0.307 RESID 151 (S): N 120.616 120.616 122.224 -1.608 RESID 151 (S): HA 5.179 5.179 4.831 0.348 RESID 151 (S): CA 56.981 56.981 57.542 -0.561 RESID 151 (S): CB 66.538 66.538 66.312 0.226 RESID 151 (S): H 8.737 8.737 8.561 0.176 RESID 152 (I): N 123.180 123.180 123.268 -0.088 RESID 152 (I): HA 5.147 5.147 4.567 0.580 RESID 152 (I): CA 56.518 56.518 59.960 -3.442 RESID 152 (I): CB 37.080 37.080 40.428 -3.348 RESID 152 (I): H 8.672 8.672 8.577 0.095 RESID 153 (M): N 123.477 123.477 128.573 -5.096 RESID 153 (M): HA 3.886 3.886 4.310 -0.424 RESID 153 (M): CA 59.053 59.053 56.460 2.593 RESID 153 (M): CB 34.793 34.793 32.354 2.439 RESID 153 (M): H 8.314 8.314 7.998 0.316 RESID 154 (T): N 117.621 117.621 115.352 2.269 RESID 154 (T): HA 4.951 4.951 4.727 0.224 RESID 154 (T): CA 60.436 60.436 59.654 0.782 RESID 154 (T): CB 72.370 72.370 71.379 0.991 RESID 154 (T): H 9.630 9.630 7.519 2.111 RESID 155 (Y): N 121.751 121.751 122.881 -1.130 RESID 155 (Y): HA 4.099 4.099 4.069 0.030 RESID 155 (Y): CA 64.439 64.439 62.281 2.158 RESID 155 (Y): CB 39.286 39.286 37.740 1.546 RESID 155 (Y): H 9.769 9.769 9.263 0.506 RESID 156 (D): N 115.555 115.555 116.471 -0.916 RESID 156 (D): HA 4.108 4.108 3.635 0.473 RESID 156 (D): CA 58.260 58.260 58.128 0.132 RESID 156 (D): CB 40.618 40.618 40.147 0.471 RESID 156 (D): H 8.230 8.230 8.719 -0.489 RESID 157 (E): N 117.678 117.678 119.026 -1.348 RESID 157 (E): HA 3.870 3.870 4.021 -0.151 RESID 157 (E): CA 60.507 60.507 59.185 1.322 RESID 157 (E): CB 31.048 31.048 29.386 1.662 RESID 157 (E): H 7.470 7.470 7.382 0.088 RESID 158 (F): N 119.869 119.869 120.275 -0.406 RESID 158 (F): HA 3.829 3.829 3.852 -0.023 RESID 158 (F): CA 62.776 62.776 61.156 1.620 RESID 158 (F): CB 39.907 39.907 38.307 1.600 RESID 158 (F): H 8.077 8.077 8.473 -0.396 RESID 159 (K): N 118.859 118.859 119.412 -0.553 RESID 159 (K): HA 3.917 3.917 3.723 0.194 RESID 159 (K): CA 59.231 59.231 60.001 -0.770 RESID 159 (K): CB 31.963 31.963 32.322 -0.359 RESID 159 (K): H 8.273 8.273 8.017 0.256 RESID 160 (H): N 115.889 115.889 118.914 -3.025 RESID 160 (H): HA 4.159 4.159 4.402 -0.243 RESID 160 (H): CA 59.981 59.981 58.792 1.189 RESID 160 (H): CB 27.930 27.930 29.458 -1.528 RESID 160 (H): H 7.695 7.695 7.637 0.058 RESID 161 (C): N 118.188 118.188 118.202 -0.014 RESID 161 (C): HA 3.789 3.789 3.002 0.787 RESID 161 (C): CA 63.794 63.794 62.809 0.984 RESID 161 (C): CB 27.886 27.886 26.338 1.548 RESID 161 (C): H 7.885 7.885 7.818 0.067 RESID 162 (W): N 122.741 122.741 122.956 -0.215 RESID 162 (W): HA 3.764 3.764 3.413 0.351 RESID 162 (W): CA 59.717 59.717 59.712 0.005 RESID 162 (W): CB 28.593 28.593 29.136 -0.543 RESID 162 (W): H 8.040 8.040 7.822 0.217 RESID 163 (D): N 113.796 113.796 117.715 -3.919 RESID 163 (D): HA 4.126 4.126 3.858 0.268 RESID 163 (D): CA 56.929 56.929 55.694 1.235 RESID 163 (D): CB 40.535 40.535 39.252 1.283 RESID 163 (D): H 8.319 8.319 7.880 0.439 RESID 164 (T): N 112.008 112.008 114.197 -2.189 RESID 164 (T): HA 3.803 3.803 3.978 -0.175 RESID 164 (T): CA 65.164 65.164 64.712 0.452 RESID 164 (T): CB 70.171 70.171 69.231 0.940 RESID 164 (T): H 7.494 7.494 7.511 -0.017 RESID 165 (F): N 115.079 115.079 116.572 -1.493 RESID 165 (F): HA 4.535 4.535 4.533 0.002 RESID 165 (F): CA 57.969 57.969 57.423 0.546 RESID 165 (F): CB 40.368 40.368 40.123 0.245 RESID 165 (F): H 8.235 8.235 7.148 1.087 RESID 166 (V): N 118.432 118.432 118.396 0.036 RESID 166 (V): HA 4.025 4.025 4.251 -0.226 RESID 166 (V): CA 61.001 61.001 59.775 1.226 RESID 166 (V): CB 31.355 31.355 34.717 -3.362 RESID 166 (V): H 6.838 6.838 6.919 -0.081 RESID 167 (D): N 126.263 126.263 125.069 1.194 RESID 167 (D): HA 3.848 3.848 4.542 -0.694 RESID 167 (D): CA 51.630 51.630 53.841 -2.211 RESID 167 (D): CB 38.080 38.080 39.920 -1.840 RESID 167 (D): H 8.498 8.498 8.452 0.046 RESID 168 (H): N 119.890 119.890 119.085 0.805 RESID 168 (H): HA 4.346 4.346 4.183 0.163 RESID 168 (H): CA 56.575 56.575 58.826 -2.251 RESID 168 (H): CB 32.462 32.462 30.074 2.388 RESID 168 (H): H 6.977 6.977 7.619 -0.642 RESID 169 (Q): N 119.254 119.254 116.620 2.634 RESID 169 (Q): HA 3.723 3.723 3.968 -0.245 RESID 169 (Q): CA 56.770 56.770 56.743 0.027 RESID 169 (Q): CB 26.521 26.521 26.931 -0.410 RESID 169 (Q): H 9.126 9.126 8.981 0.145 RESID 170 (G): N 111.911 111.911 101.721 10.190 RESID 170 (G): CA 44.824 44.824 44.301 0.523 RESID 170 (G): H 11.556 11.556 5.182 6.374 RESID 171 (C): N 123.390 123.390 122.318 1.072 RESID 171 (C): HA 4.716 4.716 4.975 -0.259 RESID 171 (C): CA 57.785 57.785 56.029 1.756 RESID 171 (C): CB 27.904 27.904 28.943 -1.039 RESID 171 (C): H 8.044 8.044 7.258 0.786 RESID 172 (P): HA 4.618 4.618 4.881 -0.263 RESID 172 (P): CA 61.858 61.858 62.281 -0.423 RESID 172 (P): CB 32.529 32.529 32.490 0.039 RESID 173 (F): N 121.101 121.101 121.098 0.003 RESID 173 (F): HA 2.656 2.656 3.230 -0.574 RESID 173 (F): CA 57.541 57.541 59.546 -2.005 RESID 173 (F): CB 38.746 38.746 39.345 -0.599 RESID 173 (F): H 8.842 8.842 8.408 0.434 RESID 174 (Q): N 129.493 129.493 126.075 3.418 RESID 174 (Q): HA 4.317 4.317 4.284 0.033 RESID 174 (Q): CA 50.795 50.795 52.335 -1.540 RESID 174 (Q): CB 29.097 29.097 28.705 0.392 RESID 174 (Q): H 7.250 7.250 7.367 -0.117 RESID 175 (P): HA 2.914 2.914 3.588 -0.674 RESID 175 (P): CA 62.423 62.423 63.111 -0.688 RESID 176 (W): N 118.133 118.133 123.097 -4.964 RESID 176 (W): HA 4.633 4.633 4.792 -0.159 RESID 176 (W): CA 55.162 55.162 54.970 0.192 RESID 176 (W): CB 28.889 28.889 29.648 -0.759 RESID 176 (W): H 5.591 5.591 7.081 -1.490 RESID 177 (D): N 121.814 121.814 121.024 0.790 RESID 177 (D): HA 4.397 4.397 4.642 -0.245 RESID 177 (D): CA 56.172 56.172 54.227 1.945 RESID 177 (D): CB 40.675 40.675 39.136 1.539 RESID 177 (D): H 8.848 8.848 8.514 0.334 RESID 178 (G): N 111.875 111.875 110.288 1.587 RESID 178 (G): CA 45.666 45.666 45.481 0.185 RESID 178 (G): H 8.987 8.987 8.159 0.828 RESID 179 (L): N 121.470 121.470 123.799 -2.329 RESID 179 (L): HA 4.488 4.488 4.291 0.197 RESID 179 (L): CA 60.782 60.782 58.890 1.892 RESID 179 (L): CB 42.229 42.229 42.010 0.219 RESID 179 (L): H 7.148 7.148 7.661 -0.513 RESID 180 (D): N 119.476 119.476 118.947 0.529 RESID 180 (D): HA 4.492 4.492 4.207 0.285 RESID 180 (D): CA 57.939 57.939 57.575 0.364 RESID 180 (D): CB 40.713 40.713 39.358 1.355 RESID 180 (D): H 8.874 8.874 8.707 0.167 RESID 181 (E): N 122.379 122.379 121.085 1.294 RESID 181 (E): HA 4.012 4.012 3.917 0.095 RESID 181 (E): CA 59.969 59.969 59.224 0.745 RESID 181 (E): CB 28.926 28.926 29.484 -0.558 RESID 181 (E): H 8.712 8.712 8.276 0.436 RESID 182 (H): N 118.572 118.572 117.425 1.147 RESID 182 (H): HA 4.754 4.754 4.243 0.511 RESID 182 (H): CA 59.029 59.029 59.047 -0.018 RESID 182 (H): CB 28.848 28.848 29.176 -0.328 RESID 182 (H): H 8.854 8.854 8.054 0.800 RESID 183 (S): N 116.329 116.329 114.540 1.789 RESID 183 (S): HA 4.554 4.554 4.122 0.432 RESID 183 (S): CA 63.604 63.604 62.047 1.557 RESID 183 (S): CB 65.216 65.216 63.016 2.200 RESID 183 (S): H 8.665 8.665 8.591 0.074 RESID 184 (Q): N 122.215 122.215 120.876 1.339 RESID 184 (Q): HA 4.247 4.247 4.043 0.204 RESID 184 (Q): CA 58.960 58.960 58.730 0.230 RESID 184 (Q): CB 28.935 28.935 28.642 0.293 RESID 184 (Q): H 8.714 8.714 7.890 0.824 RESID 185 (A): N 124.432 124.432 123.028 1.404 RESID 185 (A): HA 4.284 4.284 4.070 0.214 RESID 185 (A): CA 55.469 55.469 55.202 0.267 RESID 185 (A): CB 18.374 18.374 18.199 0.175 RESID 185 (A): H 8.258 8.258 7.638 0.620 RESID 186 (L): N 119.941 119.941 118.784 1.157 RESID 186 (L): HA 4.212 4.212 3.841 0.371 RESID 186 (L): CA 58.216 58.216 58.210 0.006 RESID 186 (L): CB 42.764 42.764 41.689 1.075 RESID 186 (L): H 8.953 8.953 7.790 1.163 RESID 187 (S): N 116.987 116.987 114.323 2.664 RESID 187 (S): HA 4.039 4.039 4.096 -0.057 RESID 187 (S): CA 63.302 63.302 62.150 1.152 RESID 187 (S): CB 62.760 62.760 62.691 0.068 RESID 187 (S): H 8.935 8.935 8.617 0.318 RESID 188 (G): N 110.215 110.215 109.273 0.942 RESID 188 (G): CA 47.154 47.154 46.999 0.154 RESID 188 (G): H 8.228 8.228 8.689 -0.461 RESID 189 (R): N 122.994 122.994 122.570 0.424 RESID 189 (R): HA 4.237 4.237 4.203 0.034 RESID 189 (R): CA 59.559 59.559 58.942 0.617 RESID 189 (R): CB 30.395 30.395 30.010 0.385 RESID 189 (R): H 7.838 7.838 7.566 0.272 RESID 190 (L): N 119.765 119.765 119.688 0.077 RESID 190 (L): HA 4.238 4.238 4.068 0.170 RESID 190 (L): CA 58.219 58.219 58.100 0.119 RESID 190 (L): CB 41.242 41.242 41.167 0.075 RESID 190 (L): H 8.791 8.791 7.807 0.984 RESID 191 (R): N 118.427 118.427 118.247 0.180 RESID 191 (R): HA 4.043 4.043 3.893 0.150 RESID 191 (R): CA 59.782 59.782 59.387 0.395 RESID 191 (R): CB 30.191 30.191 30.032 0.159 RESID 191 (R): H 8.305 8.305 8.198 0.107 RESID 192 (A): N 119.414 119.414 121.977 -2.563 RESID 192 (A): HA 4.217 4.217 4.062 0.155 RESID 192 (A): CA 54.716 54.716 55.002 -0.286 RESID 192 (A): CB 18.165 18.165 18.566 -0.401 RESID 192 (A): H 7.414 7.414 7.798 -0.384 RESID 193 (I): N 118.949 118.949 118.328 0.621 RESID 193 (I): HA 3.770 3.770 3.888 -0.118 RESID 193 (I): CA 64.838 64.838 63.608 1.230 RESID 193 (I): CB 39.446 39.446 38.063 1.383 RESID 193 (I): H 7.896 7.896 7.869 0.027 RESID 194 (L): N 116.435 116.435 117.554 -1.119 RESID 194 (L): HA 4.273 4.273 4.167 0.106 RESID 194 (L): CA 55.713 55.713 55.476 0.237 RESID 194 (L): CB 40.471 40.471 42.082 -1.611 RESID 194 (L): H 8.296 8.296 7.765 0.531 RESID 195 (Q): N 118.580 118.580 117.105 1.475 RESID 195 (Q): HA 4.335 4.335 3.923 0.412 RESID 195 (Q): CA 56.417 56.417 58.452 -2.035 RESID 195 (Q): CB 28.598 28.598 27.342 1.256 RESID 195 (Q): H 7.921 7.921 7.874 0.047 RESID 196 (N): N 118.941 118.941 117.464 1.477 RESID 196 (N): HA 4.702 4.702 4.938 -0.236 RESID 196 (N): CA 53.450 53.450 52.584 0.866 RESID 196 (N): CB 38.825 38.825 39.863 -1.038 RESID 196 (N): H 8.078 8.078 8.358 -0.280 RESID 197 (Q): N 120.984 120.984 124.314 -3.330 RESID 197 (Q): HA 4.356 4.356 4.158 0.198 RESID 197 (Q): CA 56.166 56.166 58.340 -2.174 RESID 197 (Q): CB 29.496 29.496 29.047 0.449 RESID 197 (Q): H 8.526 8.526 8.684 -0.158 RESID 198 (G): N 109.565 109.565 108.226 1.339 RESID 198 (G): CA 45.384 45.384 45.128 0.256 RESID 198 (G): H 8.467 8.467 8.500 -0.033 N HA C CA CB H RESID 3 (A): 0.825 -0.074 ----- 0.683 -0.293 0.194 RESID 4 (S): 2.153 0.637 ----- -1.773 1.185 0.125 RESID 5 (P): ----- 0.249 ----- -1.406 0.141 ----- RESID 6 (A): 3.803 -0.185 ----- 1.192 1.430 0.433 RESID 7 (S): -3.937 0.156 ----- -1.017 0.388 -0.080 RESID 8 (G): 1.466 ----- ----- -0.050 ----- 0.747 RESID 9 (P): ----- 0.258 ----- -0.177 0.076 ----- RESID 10 (R): 2.296 0.257 ----- -0.735 0.726 0.296 RESID 11 (H): ----- 0.169 ----- -0.099 -0.881 ----- RESID 12 (L): -3.207 ----- ----- 0.965 1.451 -0.025 RESID 13 (M): 1.919 -0.235 ----- -1.375 0.992 1.171 RESID 14 (D): 4.101 -0.619 ----- -0.727 1.912 -0.031 RESID 15 (P): ----- -0.343 ----- -0.187 -0.476 ----- RESID 16 (H): -0.993 -0.168 ----- -1.129 -0.211 0.127 RESID 17 (I): 3.560 -0.045 ----- -1.588 -0.745 -0.639 RESID 18 (F): -0.351 -0.206 ----- 0.998 -0.003 -0.641 RESID 19 (T): -1.631 -0.527 ----- -0.216 0.065 0.154 RESID 20 (S): -3.291 -0.110 ----- -0.427 1.052 -0.685 RESID 21 (N): -6.242 0.085 ----- 1.848 4.014 -0.052 RESID 22 (F): 2.338 -0.480 ----- -0.653 -1.172 0.223 RESID 23 (N): -5.573 -0.026 ----- -1.528 -2.087 -1.609 RESID 24 (N): 5.267 -0.066 ----- -1.123 0.014 -1.072 RESID 25 (G): -3.704 ----- ----- 0.232 ----- 0.190 RESID 26 (I): 1.456 -0.497 ----- 2.167 1.148 -0.724 RESID 27 (G): 4.497 ----- ----- -0.080 ----- 0.122 RESID 28 (R): -1.832 ----- ----- -1.212 ----- -1.284 RESID 29 (H): ----- ----- ----- 2.479 1.014 0.082 RESID 30 (K): -4.099 -0.116 ----- 0.774 1.664 0.412 RESID 31 (T): 3.639 0.445 ----- 0.324 ----- 1.108 RESID 32 (Y): 3.591 0.003 ----- 0.044 1.730 -0.146 RESID 33 (L): 1.208 -0.329 ----- 1.341 1.779 0.786 RESID 34 (C): 0.008 -0.231 ----- 0.830 0.378 0.426 RESID 35 (Y): -0.409 0.645 ----- -0.263 2.126 -0.018 RESID 36 (E): -5.697 0.394 ----- 0.780 0.504 0.249 RESID 37 (V): -2.203 0.473 ----- 1.317 1.510 0.291 RESID 38 (E): -0.369 0.221 ----- -0.431 1.448 0.803 RESID 39 (R): -1.088 0.980 ----- -0.751 0.991 0.895 RESID 40 (L): 0.493 -0.075 ----- 0.332 -2.726 0.900 RESID 41 (D): 3.057 0.128 ----- -1.070 -1.466 0.413 RESID 42 (N): 0.932 0.033 ----- 0.258 -0.372 0.064 RESID 43 (G): 2.457 ----- ----- 0.127 ----- 0.208 RESID 44 (T): -5.370 0.326 ----- -1.679 1.801 0.007 RESID 45 (S): -4.117 -0.277 ----- 0.924 0.560 0.097 RESID 46 (V): 5.103 -0.093 ----- 1.680 0.798 0.317 RESID 47 (K): -1.900 0.002 ----- 1.718 0.170 0.263 RESID 48 (M): -4.076 0.816 ----- -2.369 -0.774 0.041 RESID 49 (D): 3.833 -0.181 ----- 0.623 -0.081 -0.107 RESID 50 (Q): -0.818 ----- ----- ----- ----- 0.781 RESID 51 (H): ----- 0.419 ----- -1.532 ----- -0.190 RESID 52 (R): -1.807 0.075 ----- 1.172 1.232 -0.149 RESID 53 (G): 0.843 ----- ----- 0.716 ----- -0.212 RESID 54 (F): -4.685 0.144 ----- 0.263 2.138 0.433 RESID 55 (L): 1.054 -0.066 ----- 1.000 1.792 0.876 RESID 56 (H): -2.115 0.294 ----- 0.476 0.846 0.589 RESID 57 (N): -3.043 -0.046 ----- 0.710 0.281 0.837 RESID 58 (Q): 4.832 0.307 ----- -2.188 1.323 1.135 RESID 59 (A): ----- 0.122 ----- -1.688 0.393 ----- RESID 60 (K): 3.151 -0.610 ----- 0.524 -1.069 0.487 RESID 61 (N): 1.212 0.031 ----- -2.004 1.874 -0.140 RESID 62 (L): 9.397 -0.492 ----- 0.766 -0.632 0.995 RESID 63 (L): 1.269 -0.204 ----- 0.199 -1.024 -0.256 RESID 64 (C): -3.358 -0.470 ----- -1.814 -0.549 -0.885 RESID 65 (G): 0.458 ----- ----- 0.577 ----- 0.042 RESID 66 (F): -0.649 -0.662 ----- -1.495 0.479 0.365 RESID 67 (Y): 4.943 -0.241 ----- 1.977 0.071 1.701 RESID 69 (R): -0.788 ----- ----- 2.312 -1.579 0.102 RESID 70 (H): 9.000 0.071 ----- 2.204 0.897 1.326 RESID 71 (A): -3.039 -0.443 ----- 0.355 -0.706 0.065 RESID 72 (E): 1.968 -0.711 ----- 1.653 -1.000 4.126 RESID 73 (L): -5.553 -0.628 ----- -1.233 -2.230 -1.522 RESID 74 (R): -0.210 ----- ----- -0.035 -0.577 -0.181 RESID 75 (F): 0.281 -0.674 ----- 2.276 -0.935 0.571 RESID 76 (L): -1.039 0.151 ----- 1.185 -2.827 -0.034 RESID 77 (D): -1.997 -0.214 ----- -0.009 -0.862 -0.246 RESID 78 (L): 3.307 -0.255 ----- -0.095 0.516 0.069 RESID 79 (V): -1.600 -0.315 ----- 0.512 -0.413 0.367 RESID 80 (P): ----- -0.321 ----- 1.481 -1.168 ----- RESID 81 (S): 0.020 0.059 ----- -0.144 0.275 0.357 RESID 82 (L): 1.693 -0.508 ----- -0.253 -2.090 0.273 RESID 83 (Q): -4.468 -0.202 ----- 0.313 -0.581 -0.336 RESID 84 (L): -1.277 -0.319 ----- -2.028 -3.387 0.581 RESID 85 (D): 4.980 0.019 ----- -0.017 1.387 0.297 RESID 86 (P): ----- 0.464 ----- 0.040 -0.671 ----- RESID 87 (A): -0.708 0.372 ----- -1.693 0.685 0.785 RESID 88 (Q): 1.271 0.186 ----- -1.504 -0.310 -0.209 RESID 89 (I): -1.996 0.393 ----- 0.515 0.966 -0.079 RESID 90 (Y): -0.694 0.173 ----- -0.737 -0.407 0.439 RESID 91 (R): 0.014 0.333 ----- -1.189 -0.421 0.731 RESID 92 (V): 2.772 0.307 ----- -1.155 0.925 0.663 RESID 93 (T): -0.459 0.696 ----- -1.728 0.191 0.564 RESID 94 (W): -4.009 0.660 ----- -2.502 3.142 -0.038 RESID 95 (F): -0.796 0.708 ----- -0.508 -0.591 0.296 RESID 96 (I): 3.288 0.616 ----- -1.209 4.087 0.540 RESID 97 (S): 6.207 -1.296 ----- 2.054 -0.451 0.624 RESID 98 (W): -6.829 0.085 ----- -1.883 2.501 -1.346 RESID 99 (S): -1.350 ----- ----- 0.899 -0.920 0.196 RESID 100 (P): ----- ----- ----- -1.569 2.254 ----- RESID 101 (C): 5.859 ----- ----- 0.915 1.125 0.121 RESID 102 (F): -3.542 ----- ----- 4.068 -1.703 1.711 RESID 103 (S): -2.555 -0.503 ----- 2.046 -2.244 1.947 RESID 104 (W): -4.179 -0.995 ----- 0.463 -1.724 -0.690 RESID 105 (G): -2.487 ----- ----- -0.891 ----- -1.203 RESID 106 (C): -1.253 -0.764 ----- 4.524 2.143 -1.050 RESID 107 (A): -3.184 -0.238 ----- 1.786 0.426 0.253 RESID 108 (G): -3.489 ----- ----- -0.056 ----- 0.709 RESID 109 (E): 0.621 0.190 ----- 0.216 1.128 0.156 RESID 110 (V): 0.889 0.027 ----- 0.800 -0.557 1.262 RESID 111 (R): -0.056 -0.022 ----- 0.106 -0.800 0.597 RESID 112 (A): -0.552 0.088 ----- 0.370 -0.116 0.031 RESID 113 (F): -0.643 0.205 ----- -0.315 0.281 0.395 RESID 114 (L): 0.478 0.128 ----- -1.074 -1.004 0.206 RESID 115 (Q): 2.485 0.074 ----- 0.018 -0.144 -0.134 RESID 116 (E): -2.209 0.028 ----- 0.607 -0.111 -0.051 RESID 117 (N): 2.178 0.090 ----- -0.225 -0.834 -0.508 RESID 118 (T): -5.494 0.395 ----- -0.731 0.029 0.305 RESID 119 (H): 4.529 -0.219 ----- 1.010 1.823 1.040 RESID 120 (V): 1.948 -0.115 ----- 1.517 -1.864 0.018 RESID 121 (R): 0.157 0.385 ----- -2.113 -1.185 0.408 RESID 122 (L): -0.338 0.294 ----- 0.186 2.812 0.655 RESID 123 (R): 1.591 0.352 ----- -0.171 0.219 0.906 RESID 124 (I): 0.025 0.272 ----- 0.747 2.543 0.708 RESID 125 (F): -0.339 -0.217 ----- 0.452 0.139 1.218 RESID 126 (A): -3.164 0.731 ----- -1.386 0.709 0.622 RESID 127 (A): -1.888 0.375 ----- 1.741 -0.102 0.077 RESID 128 (R): -8.975 ----- ----- -0.353 3.862 -0.729 RESID 129 (I): -1.242 -0.005 ----- -0.237 -0.052 -0.126 RESID 130 (Y): 1.873 0.729 ----- -0.298 -1.145 0.393 RESID 131 (D): 2.148 -1.292 ----- 0.951 -3.975 0.511 RESID 132 (Y): -2.134 -0.556 ----- 1.032 0.191 -2.011 RESID 133 (D): -2.827 ----- ----- -1.271 1.986 -1.139 RESID 134 (P): ----- -0.280 ----- -0.588 0.283 ----- RESID 135 (L): 3.248 0.744 ----- -1.723 -1.095 0.684 RESID 136 (Y): -1.190 0.124 ----- 0.577 0.392 0.272 RESID 137 (K): 2.251 ----- ----- 1.445 -0.848 0.460 RESID 138 (E): 2.465 ----- ----- 0.845 -1.698 0.440 RESID 139 (A): -2.913 -0.341 ----- 0.167 1.791 -0.167 RESID 140 (L): -2.865 ----- ----- 0.740 -0.946 -0.453 RESID 141 (Q): -1.853 -0.387 ----- 0.380 -1.069 0.694 RESID 142 (M): 0.003 -0.067 ----- 0.734 0.905 0.530 RESID 143 (L): -1.183 0.183 ----- 0.756 -0.632 -0.582 RESID 144 (R): 0.673 0.502 ----- -0.152 -1.310 0.372 RESID 145 (D): 4.180 -0.011 ----- 0.168 -0.915 0.976 RESID 146 (A): 0.016 0.221 ----- -0.676 -0.138 -0.186 RESID 147 (G): -0.786 ----- ----- 0.190 ----- 0.205 RESID 148 (A): -0.801 0.746 ----- -1.490 -0.955 0.083 RESID 149 (Q): 1.767 -0.081 ----- -0.254 -1.528 0.096 RESID 150 (V): 4.289 0.036 ----- 1.137 0.854 0.307 RESID 151 (S): -1.608 0.348 ----- -0.561 0.226 0.176 RESID 152 (I): -0.088 0.580 ----- -3.442 -3.348 0.095 RESID 153 (M): -5.096 -0.424 ----- 2.593 2.439 0.316 RESID 154 (T): 2.269 0.224 ----- 0.782 0.991 2.111 RESID 155 (Y): -1.130 0.030 ----- 2.158 1.546 0.506 RESID 156 (D): -0.916 0.473 ----- 0.132 0.471 -0.489 RESID 157 (E): -1.348 -0.151 ----- 1.322 1.662 0.088 RESID 158 (F): -0.406 -0.023 ----- 1.620 1.600 -0.396 RESID 159 (K): -0.553 0.194 ----- -0.770 -0.359 0.256 RESID 160 (H): -3.025 -0.243 ----- 1.189 -1.528 0.058 RESID 161 (C): -0.014 0.787 ----- 0.984 1.548 0.067 RESID 162 (W): -0.215 0.351 ----- 0.005 -0.543 0.217 RESID 163 (D): -3.919 0.268 ----- 1.235 1.283 0.439 RESID 164 (T): -2.189 -0.175 ----- 0.452 0.940 -0.017 RESID 165 (F): -1.493 0.002 ----- 0.546 0.245 1.087 RESID 166 (V): 0.036 -0.226 ----- 1.226 -3.362 -0.081 RESID 167 (D): 1.194 -0.694 ----- -2.211 -1.840 0.046 RESID 168 (H): 0.805 0.163 ----- -2.251 2.388 -0.642 RESID 169 (Q): 2.634 -0.245 ----- 0.027 -0.410 0.145 RESID 170 (G): 10.190 ----- ----- 0.523 ----- 6.374 RESID 171 (C): 1.072 -0.259 ----- 1.756 -1.039 0.786 RESID 172 (P): ----- -0.263 ----- -0.423 0.039 ----- RESID 173 (F): 0.003 -0.574 ----- -2.005 -0.599 0.434 RESID 174 (Q): 3.418 0.033 ----- -1.540 0.392 -0.117 RESID 175 (P): ----- -0.674 ----- -0.688 ----- ----- RESID 176 (W): -4.964 -0.159 ----- 0.192 -0.759 -1.490 RESID 177 (D): 0.790 -0.245 ----- 1.945 1.539 0.334 RESID 178 (G): 1.587 ----- ----- 0.185 ----- 0.828 RESID 179 (L): -2.329 0.197 ----- 1.892 0.219 -0.513 RESID 180 (D): 0.529 0.285 ----- 0.364 1.355 0.167 RESID 181 (E): 1.294 0.095 ----- 0.745 -0.558 0.436 RESID 182 (H): 1.147 0.511 ----- -0.018 -0.328 0.800 RESID 183 (S): 1.789 0.432 ----- 1.557 2.200 0.074 RESID 184 (Q): 1.339 0.204 ----- 0.230 0.293 0.824 RESID 185 (A): 1.404 0.214 ----- 0.267 0.175 0.620 RESID 186 (L): 1.157 0.371 ----- 0.006 1.075 1.163 RESID 187 (S): 2.664 -0.057 ----- 1.152 0.068 0.318 RESID 188 (G): 0.942 ----- ----- 0.154 ----- -0.461 RESID 189 (R): 0.424 0.034 ----- 0.617 0.385 0.272 RESID 190 (L): 0.077 0.170 ----- 0.119 0.075 0.984 RESID 191 (R): 0.180 0.150 ----- 0.395 0.159 0.107 RESID 192 (A): -2.563 0.155 ----- -0.286 -0.401 -0.384 RESID 193 (I): 0.621 -0.118 ----- 1.230 1.383 0.027 RESID 194 (L): -1.119 0.106 ----- 0.237 -1.611 0.531 RESID 195 (Q): 1.475 0.412 ----- -2.035 1.256 0.047 RESID 196 (N): 1.477 -0.236 ----- 0.866 -1.038 -0.280 RESID 197 (Q): -3.330 0.198 ----- -2.174 0.449 -0.158 RESID 198 (G): 1.339 ----- ----- 0.256 ----- -0.033 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 182 Average Difference: 0.035 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 193 Average Difference: -0.034 +/- 0.387 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: 1.253 ppm Count: 195 Average Difference: -0.101 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 178 Average Difference: -0.143 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.859 ppm Count: 184 Average Difference: -0.247 +/- 0.825 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.390 -0.016 RESID 2 (E): CA 56.348 56.348 56.421 -0.073 RESID 2 (E): CB 30.453 30.453 30.623 -0.170 RESID 3 (A): N 125.932 125.932 128.295 -2.363 RESID 3 (A): HA 4.350 4.350 4.409 -0.059 RESID 3 (A): CA 52.407 52.407 52.963 -0.556 RESID 3 (A): CB 19.580 19.580 19.339 0.241 RESID 3 (A): H 8.526 8.526 8.428 0.098 RESID 4 (S): N 116.729 116.729 113.141 3.588 RESID 4 (S): HA 4.766 4.766 4.285 0.481 RESID 4 (S): CA 56.283 56.283 57.811 -1.528 RESID 4 (S): CB 63.278 63.278 63.093 0.185 RESID 4 (S): H 8.397 8.397 8.389 0.008 RESID 5 (P): HA 4.446 4.446 4.340 0.106 RESID 5 (P): CA 63.306 63.306 63.701 -0.395 RESID 5 (P): CB 32.097 32.097 32.265 -0.168 RESID 6 (A): N 124.236 124.236 122.228 2.008 RESID 6 (A): HA 4.333 4.333 4.079 0.254 RESID 6 (A): CA 52.563 52.563 52.531 0.032 RESID 6 (A): CB 19.334 19.334 18.439 0.895 RESID 6 (A): H 8.411 8.411 8.052 0.359 RESID 7 (S): N 114.497 114.497 115.025 -0.528 RESID 7 (S): HA 4.475 4.475 4.515 -0.040 RESID 7 (S): CA 58.258 58.258 57.823 0.435 RESID 7 (S): CB 64.174 64.174 65.141 -0.967 RESID 7 (S): H 8.195 8.195 8.286 -0.091 RESID 8 (G): N 110.497 110.497 109.129 1.368 RESID 8 (G): CA 44.846 44.846 45.012 -0.166 RESID 8 (G): H 8.226 8.226 8.591 -0.365 RESID 9 (P): HA 4.449 4.449 4.464 -0.015 RESID 9 (P): CA 63.434 63.434 63.452 -0.018 RESID 9 (P): CB 32.193 32.193 32.133 0.060 RESID 10 (R): N 120.534 120.534 126.267 -5.733 RESID 10 (R): HA 4.341 4.341 4.495 -0.154 RESID 10 (R): CA 56.016 56.016 56.619 -0.603 RESID 10 (R): CB 30.809 30.809 31.721 -0.912 RESID 10 (R): H 8.469 8.469 8.676 -0.207 RESID 11 (H): HA 4.825 4.825 4.722 0.103 RESID 11 (H): CA 55.461 55.461 55.794 -0.334 RESID 11 (H): CB 30.191 30.191 30.572 -0.381 RESID 12 (L): N 122.284 122.284 123.218 -0.934 RESID 12 (L): CA 53.609 53.609 53.106 0.503 RESID 12 (L): CB 45.030 45.030 43.162 1.868 RESID 12 (L): H 8.250 8.250 8.385 -0.135 RESID 13 (M): N 121.493 121.493 116.326 5.167 RESID 13 (M): HA 4.038 4.038 4.380 -0.342 RESID 13 (M): CA 54.449 54.449 55.081 -0.632 RESID 13 (M): CB 35.015 35.015 33.267 1.748 RESID 13 (M): H 8.955 8.955 7.453 1.502 RESID 14 (D): N 127.113 127.113 119.986 7.127 RESID 14 (D): HA 4.100 4.100 4.774 -0.674 RESID 14 (D): CA 52.456 52.456 52.869 -0.413 RESID 14 (D): CB 42.510 42.510 41.838 0.672 RESID 14 (D): H 8.514 8.514 8.568 -0.054 RESID 15 (P): HA 3.853 3.853 3.998 -0.145 RESID 15 (P): CA 66.654 66.654 65.261 1.393 RESID 15 (P): CB 31.651 31.651 31.903 -0.252 RESID 16 (H): N 115.776 115.776 116.694 -0.918 RESID 16 (H): HA 4.278 4.278 4.437 -0.159 RESID 16 (H): CA 58.918 58.918 59.480 -0.562 RESID 16 (H): CB 29.208 29.208 29.595 -0.387 RESID 16 (H): H 8.591 8.591 8.293 0.298 RESID 17 (I): N 122.675 122.675 117.111 5.564 RESID 17 (I): HA 3.484 3.484 3.111 0.373 RESID 17 (I): CA 63.226 63.226 63.613 -0.387 RESID 17 (I): CB 36.097 36.097 36.762 -0.665 RESID 17 (I): H 7.558 7.558 7.222 0.336 RESID 18 (F): N 120.513 120.513 122.455 -1.942 RESID 18 (F): HA 4.003 4.003 4.235 -0.232 RESID 18 (F): CA 62.804 62.804 61.743 1.061 RESID 18 (F): CB 39.640 39.640 39.762 -0.122 RESID 18 (F): H 7.831 7.831 7.873 -0.042 RESID 19 (T): N 114.555 114.555 114.243 0.312 RESID 19 (T): HA 3.657 3.657 4.278 -0.621 RESID 19 (T): CA 66.485 66.485 65.934 0.551 RESID 19 (T): CB 68.345 68.345 68.390 -0.045 RESID 19 (T): H 9.036 9.036 8.104 0.932 RESID 20 (S): N 113.030 113.030 116.319 -3.289 RESID 20 (S): HA 4.062 4.062 4.466 -0.404 RESID 20 (S): CA 60.610 60.610 60.858 -0.248 RESID 20 (S): CB 63.843 63.843 63.718 0.125 RESID 20 (S): H 7.809 7.809 7.838 -0.029 RESID 21 (N): N 115.629 115.629 120.353 -4.724 RESID 21 (N): HA 4.411 4.411 4.550 -0.139 RESID 21 (N): CA 56.989 56.989 55.811 1.178 RESID 21 (N): CB 41.580 41.580 38.627 2.953 RESID 21 (N): H 7.362 7.362 8.656 -1.294 RESID 22 (F): N 117.773 117.773 113.103 4.670 RESID 22 (F): HA 4.273 4.273 4.755 -0.482 RESID 22 (F): CA 56.460 56.460 57.313 -0.853 RESID 22 (F): CB 37.830 37.830 39.809 -1.979 RESID 22 (F): H 8.296 8.296 7.876 0.420 RESID 23 (N): N 115.026 115.026 121.080 -6.054 RESID 23 (N): HA 4.529 4.529 4.571 -0.042 RESID 23 (N): CA 53.642 53.642 52.906 0.736 RESID 23 (N): CB 36.623 36.623 38.632 -2.009 RESID 23 (N): H 6.097 6.097 8.256 -2.159 RESID 24 (N): N 122.900 122.900 122.633 0.267 RESID 24 (N): HA 4.433 4.433 4.335 0.098 RESID 24 (N): CA 53.273 53.273 54.436 -1.163 RESID 24 (N): CB 37.892 37.892 38.575 -0.683 RESID 24 (N): H 7.083 7.083 8.044 -0.961 RESID 25 (G): N 105.587 105.587 111.201 -5.614 RESID 25 (G): CA 44.865 44.865 44.978 -0.113 RESID 25 (G): H 8.520 8.520 8.674 -0.154 RESID 26 (I): N 120.182 120.182 118.348 1.834 RESID 26 (I): HA 4.174 4.174 4.697 -0.523 RESID 26 (I): CA 60.443 60.443 58.716 1.727 RESID 26 (I): CB 40.515 40.515 40.065 0.450 RESID 26 (I): H 6.944 6.944 7.786 -0.842 RESID 27 (G): N 111.665 111.665 108.102 3.563 RESID 27 (G): CA 45.319 45.319 44.889 0.430 RESID 27 (G): H 8.457 8.457 8.755 -0.298 RESID 28 (R): N 117.565 117.565 118.375 -0.810 RESID 28 (R): CA 53.565 53.565 54.514 -0.949 RESID 28 (R): H 6.741 6.741 8.175 -1.434 RESID 29 (H): CA 58.003 58.003 56.251 1.752 RESID 29 (H): CB 29.044 29.044 29.391 -0.347 RESID 29 (H): H 8.636 8.636 8.816 -0.180 RESID 30 (K): N 119.344 119.344 124.126 -4.782 RESID 30 (K): HA 4.421 4.421 4.328 0.093 RESID 30 (K): CA 56.864 56.864 55.003 1.861 RESID 30 (K): CB 35.191 35.191 33.142 2.049 RESID 30 (K): H 7.870 7.870 8.177 -0.307 RESID 31 (T): N 118.233 118.233 112.309 5.924 RESID 31 (T): HA 4.125 4.125 3.688 0.437 RESID 31 (T): CA 63.175 63.175 62.879 0.296 RESID 31 (T): H 8.436 8.436 7.217 1.219 RESID 32 (Y): N 124.026 124.026 119.791 4.235 RESID 32 (Y): HA 4.936 4.936 5.009 -0.073 RESID 32 (Y): CA 57.501 57.501 57.506 -0.005 RESID 32 (Y): CB 44.404 44.404 43.163 1.240 RESID 32 (Y): H 8.244 8.244 8.810 -0.566 RESID 33 (L): N 125.428 125.428 124.056 1.372 RESID 33 (L): HA 5.079 5.079 5.237 -0.158 RESID 33 (L): CA 54.838 54.838 53.173 1.665 RESID 33 (L): CB 46.984 46.984 45.381 1.603 RESID 33 (L): H 9.232 9.232 9.392 -0.160 RESID 34 (C): N 125.975 125.975 126.573 -0.598 RESID 34 (C): HA 5.006 5.006 4.737 0.269 RESID 34 (C): CA 57.145 57.145 56.200 0.945 RESID 34 (C): CB 28.302 28.302 26.309 1.993 RESID 34 (C): H 9.640 9.640 8.985 0.655 RESID 35 (Y): N 121.183 121.183 123.050 -1.867 RESID 35 (Y): HA 6.488 6.488 5.382 1.106 RESID 35 (Y): CA 54.782 54.782 55.016 -0.234 RESID 35 (Y): CB 43.090 43.090 39.553 3.538 RESID 35 (Y): H 9.094 9.094 8.300 0.794 RESID 36 (E): N 115.538 115.538 122.739 -7.201 RESID 36 (E): HA 5.435 5.435 4.939 0.496 RESID 36 (E): CA 55.391 55.391 54.638 0.753 RESID 36 (E): CB 34.544 34.544 34.832 -0.288 RESID 36 (E): H 8.977 8.977 8.909 0.068 RESID 37 (V): N 121.600 121.600 121.855 -0.255 RESID 37 (V): HA 5.159 5.159 4.948 0.211 RESID 37 (V): CA 62.048 62.048 61.763 0.285 RESID 37 (V): CB 35.070 35.070 35.235 -0.165 RESID 37 (V): H 9.271 9.271 8.879 0.392 RESID 38 (E): N 125.227 125.227 124.624 0.603 RESID 38 (E): HA 5.218 5.218 5.279 -0.061 RESID 38 (E): CA 54.252 54.252 54.367 -0.115 RESID 38 (E): CB 34.927 34.927 33.834 1.093 RESID 38 (E): H 9.114 9.114 8.626 0.488 RESID 39 (R): N 124.872 124.872 120.652 4.220 RESID 39 (R): HA 5.365 5.365 4.287 1.078 RESID 39 (R): CA 55.247 55.247 54.703 0.544 RESID 39 (R): CB 32.565 32.565 32.085 0.480 RESID 39 (R): H 9.215 9.215 8.355 0.860 RESID 40 (L): N 126.510 126.510 122.851 3.659 RESID 40 (L): HA 4.753 4.753 4.655 0.098 RESID 40 (L): CA 54.323 54.323 54.438 -0.115 RESID 40 (L): CB 40.843 40.843 43.862 -3.019 RESID 40 (L): H 8.659 8.659 7.809 0.850 RESID 41 (D): N 124.410 124.410 124.647 -0.237 RESID 41 (D): HA 4.793 4.793 4.742 0.051 RESID 41 (D): CA 53.218 53.218 53.894 -0.676 RESID 41 (D): CB 41.733 41.733 42.445 -0.712 RESID 41 (D): H 8.575 8.575 8.374 0.201 RESID 42 (N): N 123.319 123.319 124.234 -0.915 RESID 42 (N): HA 4.420 4.420 4.371 0.049 RESID 42 (N): CA 54.173 54.173 53.684 0.489 RESID 42 (N): CB 37.847 37.847 38.255 -0.408 RESID 42 (N): H 9.048 9.048 9.074 -0.026 RESID 43 (G): N 106.044 106.044 103.951 2.093 RESID 43 (G): CA 45.394 45.394 45.340 0.054 RESID 43 (G): H 8.548 8.548 8.444 0.104 RESID 44 (T): N 115.893 115.893 121.155 -5.262 RESID 44 (T): HA 4.524 4.524 4.165 0.359 RESID 44 (T): CA 61.285 61.285 63.352 -2.067 RESID 44 (T): CB 70.572 70.572 68.967 1.605 RESID 44 (T): H 7.833 7.833 7.826 0.007 RESID 45 (S): N 119.589 119.589 123.425 -3.836 RESID 45 (S): HA 4.804 4.804 5.208 -0.404 RESID 45 (S): CA 58.080 58.080 57.419 0.661 RESID 45 (S): CB 64.265 64.265 63.511 0.753 RESID 45 (S): H 8.590 8.590 8.668 -0.078 RESID 46 (V): N 125.827 125.827 126.420 -0.593 RESID 46 (V): HA 4.293 4.293 4.139 0.154 RESID 46 (V): CA 61.843 61.843 61.780 0.063 RESID 46 (V): CB 33.517 33.517 33.145 0.372 RESID 46 (V): H 9.034 9.034 8.314 0.720 RESID 47 (K): N 126.528 126.528 126.784 -0.256 RESID 47 (K): HA 4.285 4.285 4.459 -0.174 RESID 47 (K): CA 57.665 57.665 55.878 1.787 RESID 47 (K): CB 32.792 32.792 33.528 -0.736 RESID 47 (K): H 8.738 8.738 8.451 0.287 RESID 48 (M): N 122.645 122.645 124.101 -1.456 RESID 48 (M): HA 5.195 5.195 4.621 0.574 RESID 48 (M): CA 54.747 54.747 55.664 -0.917 RESID 48 (M): CB 32.379 32.379 33.924 -1.545 RESID 48 (M): H 8.334 8.334 8.325 0.009 RESID 49 (D): N 123.713 123.713 122.832 0.881 RESID 49 (D): HA 4.424 4.424 4.556 -0.132 RESID 49 (D): CA 56.610 56.610 56.981 -0.371 RESID 49 (D): CB 41.034 41.034 41.708 -0.674 RESID 49 (D): H 8.575 8.575 8.828 -0.253 RESID 50 (Q): N 117.540 117.540 118.197 -0.657 RESID 50 (Q): H 9.110 9.110 8.555 0.555 RESID 51 (H): HA 5.151 5.151 4.720 0.431 RESID 51 (H): CA 54.834 54.834 56.539 -1.705 RESID 51 (H): H 8.031 8.031 8.269 -0.238 RESID 52 (R): N 117.888 117.888 119.866 -1.978 RESID 52 (R): HA 5.237 5.237 4.592 0.645 RESID 52 (R): CA 55.055 55.055 54.908 0.147 RESID 52 (R): CB 33.054 33.054 32.470 0.584 RESID 52 (R): H 7.685 7.685 7.489 0.196 RESID 53 (G): N 108.573 108.573 106.304 2.269 RESID 53 (G): CA 45.708 45.708 45.264 0.444 RESID 53 (G): H 7.529 7.529 7.295 0.234 RESID 54 (F): N 113.146 113.146 116.225 -3.079 RESID 54 (F): HA 5.995 5.995 5.738 0.257 RESID 54 (F): CA 55.856 55.856 55.149 0.707 RESID 54 (F): CB 44.363 44.363 42.173 2.190 RESID 54 (F): H 8.287 8.287 7.707 0.580 RESID 55 (L): N 119.389 119.389 119.716 -0.327 RESID 55 (L): HA 4.695 4.695 4.808 -0.113 RESID 55 (L): CA 53.712 53.712 53.407 0.305 RESID 55 (L): CB 46.628 46.628 46.194 0.433 RESID 55 (L): H 9.452 9.452 9.110 0.342 RESID 56 (H): N 114.176 114.176 114.141 0.035 RESID 56 (H): HA 5.439 5.439 4.858 0.581 RESID 56 (H): CA 53.465 53.465 52.831 0.634 RESID 56 (H): CB 31.467 31.467 31.676 -0.209 RESID 56 (H): H 7.709 7.709 7.467 0.242 RESID 57 (N): N 116.522 116.522 119.050 -2.528 RESID 57 (N): HA 4.415 4.415 4.379 0.036 RESID 57 (N): CA 54.184 54.184 55.534 -1.350 RESID 57 (N): CB 38.662 38.662 39.064 -0.402 RESID 57 (N): H 8.684 8.684 7.915 0.769 RESID 58 (Q): N 122.850 122.850 115.976 6.874 RESID 58 (Q): HA 4.389 4.389 3.910 0.479 RESID 58 (Q): CA 54.853 54.853 57.450 -2.597 RESID 58 (Q): CB 30.382 30.382 28.922 1.460 RESID 58 (Q): H 9.099 9.099 8.773 0.326 RESID 59 (A): HA 4.300 4.300 4.227 0.073 RESID 59 (A): CA 52.504 52.504 51.984 0.520 RESID 59 (A): CB 19.421 19.421 19.852 -0.431 RESID 60 (K): N 119.998 119.998 117.599 2.399 RESID 60 (K): HA 3.776 3.776 3.793 -0.017 RESID 60 (K): CA 56.301 56.301 57.525 -1.224 RESID 60 (K): CB 32.816 32.816 31.994 0.822 RESID 60 (K): H 8.344 8.344 7.710 0.634 RESID 61 (N): N 119.688 119.688 112.946 6.742 RESID 61 (N): HA 4.455 4.455 4.399 0.056 RESID 61 (N): CA 52.904 52.904 54.189 -1.285 RESID 61 (N): CB 38.537 38.537 37.301 1.236 RESID 61 (N): H 8.643 8.643 8.577 0.066 RESID 62 (L): N 124.761 124.761 118.512 6.249 RESID 62 (L): HA 3.934 3.934 3.579 0.355 RESID 62 (L): CA 57.245 57.245 57.908 -0.663 RESID 62 (L): CB 40.943 40.943 41.103 -0.161 RESID 62 (L): H 8.873 8.873 7.875 0.998 RESID 63 (L): N 120.312 120.312 118.448 1.864 RESID 63 (L): HA 4.199 4.199 4.067 0.132 RESID 63 (L): CA 57.077 57.077 57.486 -0.409 RESID 63 (L): CB 41.257 41.257 41.633 -0.376 RESID 63 (L): H 8.145 8.145 8.054 0.091 RESID 64 (C): N 113.898 113.898 116.454 -2.556 RESID 64 (C): HA 4.171 4.171 4.194 -0.023 RESID 64 (C): CA 57.784 57.784 60.879 -3.095 RESID 64 (C): CB 28.718 28.718 28.258 0.460 RESID 64 (C): H 7.376 7.376 7.986 -0.610 RESID 65 (G): N 108.894 108.894 107.879 1.015 RESID 65 (G): CA 45.983 45.983 45.433 0.550 RESID 65 (G): H 7.789 7.789 8.261 -0.472 RESID 66 (F): N 118.711 118.711 119.558 -0.847 RESID 66 (F): HA 3.917 3.917 4.253 -0.336 RESID 66 (F): CA 55.940 55.940 59.302 -3.362 RESID 66 (F): CB 40.268 40.268 38.729 1.539 RESID 66 (F): H 7.699 7.699 7.414 0.285 RESID 67 (Y): N 124.623 124.623 120.291 4.332 RESID 67 (Y): HA 4.300 4.300 4.262 0.038 RESID 67 (Y): CA 58.764 58.764 59.188 -0.424 RESID 67 (Y): CB 38.153 38.153 38.403 -0.250 RESID 67 (Y): H 8.568 8.568 7.659 0.909 RESID 69 (R): N 121.427 121.427 120.356 1.071 RESID 69 (R): CA 57.057 57.057 55.043 2.014 RESID 69 (R): CB 32.296 32.296 33.514 -1.218 RESID 69 (R): H 8.313 8.313 8.154 0.159 RESID 70 (H): N 128.351 128.351 120.872 7.479 RESID 70 (H): HA 4.782 4.782 4.863 -0.081 RESID 70 (H): CA 56.716 56.716 53.889 2.827 RESID 70 (H): CB 31.776 31.776 32.148 -0.372 RESID 70 (H): H 9.182 9.182 8.145 1.037 RESID 71 (A): N 125.649 125.649 125.378 0.271 RESID 71 (A): HA 3.357 3.357 3.831 -0.474 RESID 71 (A): CA 55.782 55.782 54.864 0.918 RESID 71 (A): CB 18.010 18.010 18.547 -0.537 RESID 71 (A): H 8.968 8.968 8.775 0.193 RESID 72 (E): N 119.941 119.941 118.253 1.688 RESID 72 (E): HA 2.977 2.977 3.701 -0.724 RESID 72 (E): CA 60.956 60.956 59.497 1.459 RESID 72 (E): CB 28.006 28.006 29.115 -1.109 RESID 72 (E): H 12.692 12.692 8.583 4.109 RESID 73 (L): N 114.882 114.882 120.060 -5.178 RESID 73 (L): HA 3.585 3.585 3.958 -0.373 RESID 73 (L): CA 56.661 56.661 57.777 -1.116 RESID 73 (L): CB 39.245 39.245 41.669 -2.424 RESID 73 (L): H 6.637 6.637 7.603 -0.966 RESID 74 (R): N 117.799 117.799 118.375 -0.576 RESID 74 (R): CA 59.042 59.042 58.965 0.076 RESID 74 (R): CB 29.175 29.175 29.902 -0.727 RESID 74 (R): H 7.556 7.556 7.297 0.259 RESID 75 (F): N 119.783 119.783 118.709 1.074 RESID 75 (F): HA 3.561 3.561 4.169 -0.608 RESID 75 (F): CA 61.674 61.674 59.965 1.709 RESID 75 (F): CB 38.038 38.038 39.114 -1.076 RESID 75 (F): H 8.233 8.233 7.863 0.370 RESID 76 (L): N 119.526 119.526 120.966 -1.440 RESID 76 (L): HA 3.558 3.558 3.653 -0.095 RESID 76 (L): CA 58.039 58.039 57.196 0.843 RESID 76 (L): CB 39.016 39.016 40.502 -1.486 RESID 76 (L): H 7.629 7.629 7.908 -0.279 RESID 77 (D): N 118.215 118.215 117.772 0.443 RESID 77 (D): HA 4.158 4.158 4.437 -0.279 RESID 77 (D): CA 56.400 56.400 56.688 -0.288 RESID 77 (D): CB 40.368 40.368 40.847 -0.479 RESID 77 (D): H 8.190 8.190 7.719 0.471 RESID 78 (L): N 117.496 117.496 119.565 -2.069 RESID 78 (L): HA 4.290 4.290 4.037 0.253 RESID 78 (L): CA 54.985 54.985 56.100 -1.115 RESID 78 (L): CB 42.401 42.401 42.018 0.383 RESID 78 (L): H 7.252 7.252 7.408 -0.156 RESID 79 (V): N 120.915 120.915 119.601 1.314 RESID 79 (V): HA 3.223 3.223 3.443 -0.220 RESID 79 (V): CA 68.528 68.528 68.634 -0.106 RESID 79 (V): CB 29.120 29.120 29.124 -0.004 RESID 79 (V): H 7.179 7.179 6.831 0.348 RESID 80 (P): HA 3.975 3.975 4.166 -0.191 RESID 80 (P): CA 66.787 66.787 66.185 0.602 RESID 80 (P): CB 29.808 29.808 30.864 -1.056 RESID 81 (S): N 112.727 112.727 113.588 -0.861 RESID 81 (S): HA 4.314 4.314 4.218 0.096 RESID 81 (S): CA 60.618 60.618 60.688 -0.070 RESID 81 (S): CB 63.450 63.450 62.817 0.633 RESID 81 (S): H 7.828 7.828 7.721 0.107 RESID 82 (L): N 120.918 120.918 118.425 2.493 RESID 82 (L): HA 3.874 3.874 4.556 -0.682 RESID 82 (L): CA 55.492 55.492 54.730 0.762 RESID 82 (L): CB 40.211 40.211 43.161 -2.950 RESID 82 (L): H 7.912 7.912 7.763 0.149 RESID 83 (Q): N 111.397 111.397 119.083 -7.686 RESID 83 (Q): HA 3.808 3.808 3.989 -0.181 RESID 83 (Q): CA 56.166 56.166 56.201 -0.035 RESID 83 (Q): CB 26.668 26.668 27.246 -0.578 RESID 83 (Q): H 7.458 7.458 7.876 -0.418 RESID 84 (L): N 118.520 118.520 120.708 -2.188 RESID 84 (L): HA 3.719 3.719 4.192 -0.473 RESID 84 (L): CA 54.742 54.742 56.015 -1.273 RESID 84 (L): CB 39.245 39.245 42.612 -3.367 RESID 84 (L): H 8.736 8.736 8.124 0.612 RESID 85 (D): N 126.187 126.187 123.393 2.794 RESID 85 (D): HA 4.883 4.883 4.929 -0.046 RESID 85 (D): CA 51.346 51.346 51.429 -0.083 RESID 85 (D): CB 42.948 42.948 42.285 0.663 RESID 85 (D): H 8.415 8.415 8.099 0.316 RESID 86 (P): HA 3.928 3.928 4.243 -0.315 RESID 86 (P): CA 63.638 63.638 63.454 0.184 RESID 86 (P): CB 31.286 31.286 32.144 -0.858 RESID 87 (A): N 121.030 121.030 123.007 -1.977 RESID 87 (A): HA 4.418 4.418 4.118 0.300 RESID 87 (A): CA 52.172 52.172 54.080 -1.908 RESID 87 (A): CB 19.348 19.348 18.831 0.517 RESID 87 (A): H 8.504 8.504 7.938 0.566 RESID 88 (Q): N 119.601 119.601 116.874 2.727 RESID 88 (Q): HA 4.522 4.522 4.423 0.099 RESID 88 (Q): CA 53.434 53.434 54.669 -1.235 RESID 88 (Q): CB 30.049 30.049 30.401 -0.351 RESID 88 (Q): H 8.125 8.125 8.130 -0.005 RESID 89 (I): N 118.195 118.195 119.867 -1.672 RESID 89 (I): HA 4.969 4.969 4.344 0.625 RESID 89 (I): CA 59.541 59.541 60.747 -1.206 RESID 89 (I): CB 39.252 39.252 38.821 0.431 RESID 89 (I): H 8.099 8.099 8.459 -0.360 RESID 90 (Y): N 122.421 122.421 122.809 -0.388 RESID 90 (Y): HA 5.361 5.361 4.951 0.410 RESID 90 (Y): CA 56.040 56.040 57.196 -1.156 RESID 90 (Y): CB 42.826 42.826 43.667 -0.841 RESID 90 (Y): H 8.892 8.892 8.159 0.733 RESID 91 (R): N 121.043 121.043 121.002 0.041 RESID 91 (R): HA 5.243 5.243 4.908 0.335 RESID 91 (R): CA 54.535 54.535 56.187 -1.652 RESID 91 (R): CB 33.132 33.132 33.593 -0.461 RESID 91 (R): H 9.327 9.327 8.753 0.574 RESID 92 (V): N 132.287 132.287 129.621 2.666 RESID 92 (V): HA 4.924 4.924 5.012 -0.088 RESID 92 (V): CA 60.905 60.905 61.661 -0.756 RESID 92 (V): CB 32.853 32.853 33.004 -0.151 RESID 92 (V): H 9.668 9.668 9.159 0.509 RESID 93 (T): N 124.468 124.468 125.377 -0.909 RESID 93 (T): HA 5.264 5.264 4.620 0.644 RESID 93 (T): CA 61.616 61.616 62.744 -1.128 RESID 93 (T): CB 70.082 70.082 69.826 0.257 RESID 93 (T): H 9.381 9.381 8.642 0.739 RESID 94 (W): N 124.491 124.491 127.423 -2.932 RESID 94 (W): HA 5.666 5.666 4.834 0.832 RESID 94 (W): CA 52.205 52.205 55.269 -3.064 RESID 94 (W): CB 33.668 33.668 30.805 2.863 RESID 94 (W): H 9.071 9.071 8.962 0.109 RESID 95 (F): N 122.179 122.179 122.753 -0.574 RESID 95 (F): HA 5.670 5.670 4.964 0.706 RESID 95 (F): CA 56.774 56.774 57.151 -0.377 RESID 95 (F): CB 39.449 39.449 40.037 -0.588 RESID 95 (F): H 9.578 9.578 8.395 1.183 RESID 96 (I): N 125.072 125.072 122.467 2.605 RESID 96 (I): HA 5.973 5.973 5.110 0.863 RESID 96 (I): CA 58.427 58.427 59.887 -1.460 RESID 96 (I): CB 45.073 45.073 40.107 4.966 RESID 96 (I): H 9.816 9.816 9.079 0.737 RESID 97 (S): N 124.020 124.020 119.143 4.877 RESID 97 (S): HA 3.623 3.623 4.509 -0.886 RESID 97 (S): CA 61.750 61.750 60.651 1.099 RESID 97 (S): CB 63.711 63.711 63.548 0.163 RESID 97 (S): H 9.156 9.156 8.390 0.766 RESID 98 (W): N 114.829 114.829 120.687 -5.858 RESID 98 (W): HA 5.339 5.339 5.054 0.285 RESID 98 (W): CA 54.671 54.671 56.773 -2.103 RESID 98 (W): CB 34.751 34.751 31.593 3.158 RESID 98 (W): H 6.619 6.619 7.864 -1.245 RESID 99 (S): N 115.444 115.444 116.286 -0.842 RESID 99 (S): CA 58.045 58.045 55.914 2.131 RESID 99 (S): CB 61.927 61.927 64.257 -2.330 RESID 99 (S): H 8.590 8.590 8.507 0.083 RESID 100 (P): CA 61.925 61.925 63.537 -1.612 RESID 100 (P): CB 34.796 34.796 32.483 2.313 RESID 101 (C): N 121.768 121.768 116.629 5.139 RESID 101 (C): CA 58.659 58.659 56.842 1.817 RESID 101 (C): CB 30.189 30.189 28.410 1.779 RESID 101 (C): H 8.686 8.686 8.388 0.298 RESID 102 (F): N 115.031 115.031 123.095 -8.064 RESID 102 (F): CA 58.960 58.960 56.407 2.554 RESID 102 (F): CB 40.157 40.157 38.861 1.296 RESID 102 (F): H 9.318 9.318 8.186 1.132 RESID 103 (S): N 119.552 119.552 124.581 -5.029 RESID 103 (S): HA 3.713 3.713 4.162 -0.449 RESID 103 (S): CA 63.368 63.368 62.166 1.202 RESID 103 (S): CB 60.539 60.539 63.226 -2.687 RESID 103 (S): H 10.858 10.858 8.674 2.184 RESID 104 (W): N 117.909 117.909 123.022 -5.113 RESID 104 (W): HA 3.776 3.776 4.786 -1.010 RESID 104 (W): CA 59.214 59.214 58.840 0.374 RESID 104 (W): CB 27.886 27.886 29.064 -1.179 RESID 104 (W): H 7.880 7.880 8.258 -0.378 RESID 105 (G): N 106.359 106.359 108.086 -1.727 RESID 105 (G): CA 46.081 46.081 47.297 -1.216 RESID 105 (G): H 7.468 7.468 8.882 -1.414 RESID 106 (C): N 120.359 120.359 121.166 -0.807 RESID 106 (C): HA 3.859 3.859 4.567 -0.708 RESID 106 (C): CA 67.102 67.102 63.241 3.861 RESID 106 (C): CB 28.718 28.718 26.305 2.413 RESID 106 (C): H 7.366 7.366 8.081 -0.715 RESID 107 (A): N 119.725 119.725 122.651 -2.926 RESID 107 (A): HA 3.865 3.865 4.015 -0.150 RESID 107 (A): CA 56.934 56.934 55.288 1.645 RESID 107 (A): CB 18.443 18.443 18.070 0.373 RESID 107 (A): H 8.719 8.719 8.777 -0.058 RESID 108 (G): N 103.829 103.829 107.266 -3.437 RESID 108 (G): CA 46.894 46.894 47.218 -0.324 RESID 108 (G): H 8.555 8.555 8.066 0.489 RESID 109 (E): N 123.162 123.162 122.361 0.801 RESID 109 (E): HA 4.266 4.266 4.108 0.158 RESID 109 (E): CA 59.292 59.292 59.530 -0.238 RESID 109 (E): CB 30.382 30.382 29.638 0.744 RESID 109 (E): H 8.023 8.023 7.800 0.223 RESID 110 (V): N 121.866 121.866 120.349 1.517 RESID 110 (V): HA 3.699 3.699 3.691 0.008 RESID 110 (V): CA 67.043 67.043 66.427 0.616 RESID 110 (V): CB 31.006 31.006 31.608 -0.602 RESID 110 (V): H 8.942 8.942 8.488 0.454 RESID 111 (R): N 120.587 120.587 120.270 0.317 RESID 111 (R): HA 3.786 3.786 3.794 -0.008 RESID 111 (R): CA 60.081 60.081 59.861 0.220 RESID 111 (R): CB 29.175 29.175 30.005 -0.830 RESID 111 (R): H 8.653 8.653 8.462 0.191 RESID 112 (A): N 120.687 120.687 120.703 -0.016 RESID 112 (A): HA 4.134 4.134 4.042 0.092 RESID 112 (A): CA 55.418 55.418 55.013 0.405 RESID 112 (A): CB 17.991 17.991 18.109 -0.118 RESID 112 (A): H 7.875 7.875 7.879 -0.004 RESID 113 (F): N 118.950 118.950 119.664 -0.714 RESID 113 (F): HA 4.337 4.337 4.244 0.093 RESID 113 (F): CA 61.376 61.376 61.703 -0.327 RESID 113 (F): CB 39.387 39.387 39.249 0.138 RESID 113 (F): H 8.139 8.139 7.689 0.450 RESID 114 (L): N 120.595 120.595 120.538 0.057 RESID 114 (L): HA 3.800 3.800 3.876 -0.076 RESID 114 (L): CA 57.133 57.133 58.057 -0.924 RESID 114 (L): CB 40.909 40.909 41.809 -0.900 RESID 114 (L): H 8.639 8.639 8.417 0.222 RESID 115 (Q): N 117.666 117.666 116.646 1.020 RESID 115 (Q): HA 4.023 4.023 3.928 0.095 RESID 115 (Q): CA 58.386 58.386 58.540 -0.154 RESID 115 (Q): CB 28.538 28.538 28.553 -0.015 RESID 115 (Q): H 8.167 8.167 8.351 -0.184 RESID 116 (E): N 115.380 115.380 117.832 -2.452 RESID 116 (E): HA 4.322 4.322 4.291 0.031 RESID 116 (E): CA 57.062 57.062 56.620 0.442 RESID 116 (E): CB 30.715 30.715 31.001 -0.286 RESID 116 (E): H 7.448 7.448 7.749 -0.301 RESID 117 (N): N 119.831 119.831 116.875 2.956 RESID 117 (N): HA 5.065 5.065 4.836 0.229 RESID 117 (N): CA 52.185 52.185 52.337 -0.152 RESID 117 (N): CB 38.246 38.246 38.893 -0.647 RESID 117 (N): H 7.632 7.632 8.122 -0.490 RESID 118 (T): N 111.041 111.041 116.336 -5.295 RESID 118 (T): HA 4.317 4.317 4.034 0.283 RESID 118 (T): CA 64.081 64.081 63.202 0.879 RESID 118 (T): CB 68.767 68.767 68.589 0.178 RESID 118 (T): H 8.054 8.054 7.801 0.253 RESID 119 (H): N 120.403 120.403 115.736 4.667 RESID 119 (H): HA 4.289 4.289 4.583 -0.294 RESID 119 (H): CA 56.601 56.601 55.667 0.934 RESID 119 (H): CB 30.320 30.320 29.402 0.918 RESID 119 (H): H 9.248 9.248 8.249 0.999 RESID 120 (V): N 120.001 120.001 118.935 1.066 RESID 120 (V): HA 4.526 4.526 4.661 -0.135 RESID 120 (V): CA 61.890 61.890 59.054 2.836 RESID 120 (V): CB 32.995 32.995 35.157 -2.162 RESID 120 (V): H 7.379 7.379 7.359 0.020 RESID 121 (R): N 125.312 125.312 125.984 -0.672 RESID 121 (R): HA 4.810 4.810 4.535 0.275 RESID 121 (R): CA 53.067 53.067 54.630 -1.563 RESID 121 (R): CB 30.580 30.580 32.131 -1.551 RESID 121 (R): H 8.775 8.775 8.340 0.435 RESID 122 (L): N 125.483 125.483 124.615 0.868 RESID 122 (L): HA 5.160 5.160 5.021 0.139 RESID 122 (L): CA 53.301 53.301 53.901 -0.600 RESID 122 (L): CB 46.672 46.672 44.443 2.229 RESID 122 (L): H 9.345 9.345 8.606 0.739 RESID 123 (R): N 127.748 127.748 125.886 1.862 RESID 123 (R): HA 4.736 4.736 4.410 0.326 RESID 123 (R): CA 54.167 54.167 54.492 -0.325 RESID 123 (R): CB 32.812 32.812 32.789 0.023 RESID 123 (R): H 9.053 9.053 8.229 0.824 RESID 124 (I): N 123.665 123.665 123.967 -0.302 RESID 124 (I): HA 4.442 4.442 4.205 0.237 RESID 124 (I): CA 60.759 60.759 60.031 0.728 RESID 124 (I): CB 41.893 41.893 39.247 2.646 RESID 124 (I): H 9.019 9.019 8.584 0.435 RESID 125 (F): N 126.320 126.320 127.161 -0.841 RESID 125 (F): HA 5.165 5.165 5.418 -0.253 RESID 125 (F): CA 55.914 55.914 55.499 0.415 RESID 125 (F): CB 40.819 40.819 40.410 0.409 RESID 125 (F): H 9.359 9.359 8.128 1.231 RESID 126 (A): N 124.526 124.526 127.943 -3.417 RESID 126 (A): HA 5.816 5.816 5.035 0.781 RESID 126 (A): CA 48.870 48.870 50.465 -1.595 RESID 126 (A): CB 20.334 20.334 19.579 0.755 RESID 126 (A): H 9.091 9.091 8.408 0.683 RESID 127 (A): N 126.272 126.272 130.708 -4.436 RESID 127 (A): HA 4.751 4.751 4.475 0.276 RESID 127 (A): CA 55.468 55.468 54.009 1.459 RESID 127 (A): CB 19.605 19.605 19.947 -0.342 RESID 127 (A): H 9.049 9.049 9.090 -0.041 RESID 128 (R): N 108.570 108.570 116.706 -8.136 RESID 128 (R): CA 54.414 54.414 54.016 0.398 RESID 128 (R): CB 37.206 37.206 33.367 3.840 RESID 128 (R): H 6.741 6.741 7.952 -1.211 RESID 129 (I): N 121.285 121.285 118.998 2.287 RESID 129 (I): HA 4.291 4.291 4.190 0.101 RESID 129 (I): CA 60.867 60.867 60.681 0.186 RESID 129 (I): CB 38.829 38.829 39.205 -0.376 RESID 129 (I): H 8.340 8.340 7.995 0.345 RESID 130 (Y): N 130.143 130.143 125.308 4.835 RESID 130 (Y): HA 5.335 5.335 4.445 0.890 RESID 130 (Y): CA 56.926 56.926 57.814 -0.888 RESID 130 (Y): CB 38.163 38.163 40.831 -2.668 RESID 130 (Y): H 8.870 8.870 8.279 0.591 RESID 131 (D): N 123.662 123.662 121.588 2.074 RESID 131 (D): HA 3.667 3.667 5.037 -1.370 RESID 131 (D): CA 54.713 54.713 53.990 0.723 RESID 131 (D): CB 38.901 38.901 42.169 -3.268 RESID 131 (D): H 8.123 8.123 7.996 0.127 RESID 132 (Y): N 116.852 116.852 118.126 -1.274 RESID 132 (Y): HA 3.915 3.915 4.537 -0.622 RESID 132 (Y): CA 59.468 59.468 58.504 0.964 RESID 132 (Y): CB 39.037 39.037 38.438 0.599 RESID 132 (Y): H 6.448 6.448 8.940 -2.492 RESID 133 (D): N 116.930 116.930 120.074 -3.144 RESID 133 (D): CA 50.165 50.165 51.384 -1.219 RESID 133 (D): CB 42.782 42.782 41.293 1.489 RESID 133 (D): H 7.005 7.005 7.954 -0.949 RESID 134 (P): HA 4.103 4.103 4.428 -0.325 RESID 134 (P): CA 63.701 63.701 64.414 -0.713 RESID 134 (P): CB 32.090 32.090 31.968 0.122 RESID 135 (L): N 120.252 120.252 117.512 2.740 RESID 135 (L): HA 4.698 4.698 3.888 0.810 RESID 135 (L): CA 54.381 54.381 56.792 -2.411 RESID 135 (L): CB 39.744 39.744 40.983 -1.239 RESID 135 (L): H 8.456 8.456 7.927 0.529 RESID 136 (Y): N 117.432 117.432 118.680 -1.248 RESID 136 (Y): HA 4.061 4.061 4.088 -0.027 RESID 136 (Y): CA 61.058 61.058 59.891 1.167 RESID 136 (Y): CB 37.580 37.580 37.316 0.264 RESID 136 (Y): H 8.028 8.028 7.686 0.342 RESID 137 (K): N 122.000 122.000 117.546 4.454 RESID 137 (K): CA 60.299 60.299 58.710 1.589 RESID 137 (K): CB 30.798 30.798 31.143 -0.345 RESID 137 (K): H 7.503 7.503 7.570 -0.067 RESID 138 (E): N 121.833 121.833 120.105 1.728 RESID 138 (E): CA 59.841 59.841 58.817 1.024 RESID 138 (E): CB 27.469 27.469 29.467 -1.998 RESID 138 (E): H 8.752 8.752 7.745 1.007 RESID 139 (A): N 119.592 119.592 122.276 -2.684 RESID 139 (A): HA 3.846 3.846 4.089 -0.243 RESID 139 (A): CA 55.140 55.140 55.158 -0.018 RESID 139 (A): CB 20.255 20.255 18.257 1.998 RESID 139 (A): H 7.682 7.682 7.557 0.125 RESID 140 (L): N 116.268 116.268 118.458 -2.190 RESID 140 (L): CA 58.193 58.193 57.716 0.477 RESID 140 (L): CB 41.095 41.095 41.891 -0.795 RESID 140 (L): H 7.175 7.175 7.575 -0.400 RESID 141 (Q): N 117.550 117.550 118.300 -0.750 RESID 141 (Q): HA 3.719 3.719 4.019 -0.300 RESID 141 (Q): CA 59.051 59.051 58.622 0.429 RESID 141 (Q): CB 27.594 27.594 28.461 -0.867 RESID 141 (Q): H 8.322 8.322 7.542 0.780 RESID 142 (M): N 118.520 118.520 117.921 0.599 RESID 142 (M): HA 4.135 4.135 4.026 0.109 RESID 142 (M): CA 59.051 59.051 58.908 0.143 RESID 142 (M): CB 33.170 33.170 32.174 0.996 RESID 142 (M): H 8.241 8.241 8.301 -0.060 RESID 143 (L): N 118.659 118.659 117.539 1.120 RESID 143 (L): HA 4.292 4.292 3.922 0.370 RESID 143 (L): CA 58.115 58.115 57.743 0.372 RESID 143 (L): CB 41.377 41.377 41.536 -0.159 RESID 143 (L): H 7.932 7.932 7.675 0.257 RESID 144 (R): N 121.294 121.294 120.783 0.511 RESID 144 (R): HA 4.426 4.426 3.888 0.538 RESID 144 (R): CA 58.989 58.989 59.526 -0.537 RESID 144 (R): CB 28.108 28.108 29.791 -1.683 RESID 144 (R): H 7.968 7.968 7.644 0.324 RESID 145 (D): N 122.553 122.553 117.801 4.752 RESID 145 (D): HA 4.429 4.429 4.430 -0.001 RESID 145 (D): CA 56.578 56.578 56.103 0.475 RESID 145 (D): CB 39.590 39.590 39.917 -0.327 RESID 145 (D): H 8.868 8.868 8.033 0.835 RESID 146 (A): N 120.102 120.102 119.141 0.961 RESID 146 (A): HA 4.418 4.418 4.410 0.008 RESID 146 (A): CA 52.034 52.034 51.421 0.613 RESID 146 (A): CB 19.295 19.295 19.268 0.027 RESID 146 (A): H 7.737 7.737 7.718 0.019 RESID 147 (G): N 105.039 105.039 107.137 -2.098 RESID 147 (G): CA 44.864 44.864 45.461 -0.597 RESID 147 (G): H 7.966 7.966 8.247 -0.281 RESID 148 (A): N 124.181 124.181 121.959 2.222 RESID 148 (A): HA 4.689 4.689 4.505 0.184 RESID 148 (A): CA 51.459 51.459 51.183 0.276 RESID 148 (A): CB 18.479 18.479 20.424 -1.944 RESID 148 (A): H 8.051 8.051 7.223 0.828 RESID 149 (Q): N 122.185 122.185 119.043 3.142 RESID 149 (Q): HA 4.439 4.439 4.667 -0.228 RESID 149 (Q): CA 54.955 54.955 54.724 0.231 RESID 149 (Q): CB 29.421 29.421 30.717 -1.296 RESID 149 (Q): H 7.953 7.953 7.993 -0.040 RESID 150 (V): N 127.399 127.399 120.116 7.283 RESID 150 (V): HA 4.752 4.752 4.890 -0.138 RESID 150 (V): CA 61.439 61.439 60.309 1.130 RESID 150 (V): CB 33.178 33.178 32.880 0.298 RESID 150 (V): H 8.658 8.658 8.433 0.225 RESID 151 (S): N 120.616 120.616 121.624 -1.008 RESID 151 (S): HA 5.179 5.179 4.868 0.311 RESID 151 (S): CA 56.981 56.981 57.089 -0.108 RESID 151 (S): CB 66.538 66.538 66.399 0.139 RESID 151 (S): H 8.737 8.737 8.451 0.286 RESID 152 (I): N 123.180 123.180 123.170 0.010 RESID 152 (I): HA 5.147 5.147 4.633 0.514 RESID 152 (I): CA 56.518 56.518 60.836 -4.318 RESID 152 (I): CB 37.080 37.080 39.798 -2.719 RESID 152 (I): H 8.672 8.672 8.656 0.016 RESID 153 (M): N 123.477 123.477 129.399 -5.922 RESID 153 (M): HA 3.886 3.886 4.512 -0.626 RESID 153 (M): CA 59.053 59.053 56.577 2.476 RESID 153 (M): CB 34.793 34.793 33.128 1.665 RESID 153 (M): H 8.314 8.314 8.130 0.184 RESID 154 (T): N 117.621 117.621 116.916 0.705 RESID 154 (T): HA 4.951 4.951 4.547 0.404 RESID 154 (T): CA 60.436 60.436 59.426 1.010 RESID 154 (T): CB 72.370 72.370 70.714 1.656 RESID 154 (T): H 9.630 9.630 8.024 1.606 RESID 155 (Y): N 121.751 121.751 121.917 -0.166 RESID 155 (Y): HA 4.099 4.099 4.209 -0.110 RESID 155 (Y): CA 64.439 64.439 62.413 2.026 RESID 155 (Y): CB 39.286 39.286 38.266 1.020 RESID 155 (Y): H 9.769 9.769 8.749 1.020 RESID 156 (D): N 115.555 115.555 117.102 -1.547 RESID 156 (D): HA 4.108 4.108 4.083 0.025 RESID 156 (D): CA 58.260 58.260 58.080 0.180 RESID 156 (D): CB 40.618 40.618 40.016 0.603 RESID 156 (D): H 8.230 8.230 8.800 -0.570 RESID 157 (E): N 117.678 117.678 119.875 -2.197 RESID 157 (E): HA 3.870 3.870 3.979 -0.109 RESID 157 (E): CA 60.507 60.507 58.708 1.799 RESID 157 (E): CB 31.048 31.048 29.279 1.769 RESID 157 (E): H 7.470 7.470 7.494 -0.024 RESID 158 (F): N 119.869 119.869 120.546 -0.677 RESID 158 (F): HA 3.829 3.829 3.906 -0.077 RESID 158 (F): CA 62.776 62.776 61.341 1.435 RESID 158 (F): CB 39.907 39.907 38.341 1.566 RESID 158 (F): H 8.077 8.077 7.746 0.331 RESID 159 (K): N 118.859 118.859 118.919 -0.060 RESID 159 (K): HA 3.917 3.917 3.547 0.370 RESID 159 (K): CA 59.231 59.231 59.896 -0.665 RESID 159 (K): CB 31.963 31.963 32.299 -0.336 RESID 159 (K): H 8.273 8.273 7.437 0.836 RESID 160 (H): N 115.889 115.889 118.889 -3.000 RESID 160 (H): HA 4.159 4.159 4.353 -0.194 RESID 160 (H): CA 59.981 59.981 59.051 0.930 RESID 160 (H): CB 27.930 27.930 29.739 -1.809 RESID 160 (H): H 7.695 7.695 7.672 0.023 RESID 161 (C): N 118.188 118.188 118.477 -0.289 RESID 161 (C): HA 3.789 3.789 3.312 0.477 RESID 161 (C): CA 63.794 63.794 61.802 1.992 RESID 161 (C): CB 27.886 27.886 25.834 2.052 RESID 161 (C): H 7.885 7.885 8.078 -0.193 RESID 162 (W): N 122.741 122.741 123.308 -0.567 RESID 162 (W): HA 3.764 3.764 3.629 0.135 RESID 162 (W): CA 59.717 59.717 60.164 -0.447 RESID 162 (W): CB 28.593 28.593 29.176 -0.583 RESID 162 (W): H 8.040 8.040 7.807 0.233 RESID 163 (D): N 113.796 113.796 117.413 -3.617 RESID 163 (D): HA 4.126 4.126 3.915 0.211 RESID 163 (D): CA 56.929 56.929 55.775 1.154 RESID 163 (D): CB 40.535 40.535 39.595 0.940 RESID 163 (D): H 8.319 8.319 7.878 0.441 RESID 164 (T): N 112.008 112.008 113.705 -1.697 RESID 164 (T): HA 3.803 3.803 3.934 -0.131 RESID 164 (T): CA 65.164 65.164 64.972 0.193 RESID 164 (T): CB 70.171 70.171 69.004 1.167 RESID 164 (T): H 7.494 7.494 7.590 -0.096 RESID 165 (F): N 115.079 115.079 118.151 -3.072 RESID 165 (F): HA 4.535 4.535 4.545 -0.010 RESID 165 (F): CA 57.969 57.969 57.244 0.725 RESID 165 (F): CB 40.368 40.368 40.473 -0.105 RESID 165 (F): H 8.235 8.235 7.152 1.083 RESID 166 (V): N 118.432 118.432 117.701 0.731 RESID 166 (V): HA 4.025 4.025 4.101 -0.076 RESID 166 (V): CA 61.001 61.001 60.045 0.956 RESID 166 (V): CB 31.355 31.355 35.084 -3.729 RESID 166 (V): H 6.838 6.838 6.884 -0.046 RESID 167 (D): N 126.263 126.263 124.316 1.947 RESID 167 (D): HA 3.848 3.848 4.524 -0.676 RESID 167 (D): CA 51.630 51.630 53.804 -2.175 RESID 167 (D): CB 38.080 38.080 39.821 -1.741 RESID 167 (D): H 8.498 8.498 8.423 0.075 RESID 168 (H): N 119.890 119.890 119.090 0.800 RESID 168 (H): HA 4.346 4.346 4.177 0.169 RESID 168 (H): CA 56.575 56.575 58.991 -2.416 RESID 168 (H): CB 32.462 32.462 29.999 2.463 RESID 168 (H): H 6.977 6.977 7.633 -0.656 RESID 169 (Q): N 119.254 119.254 116.128 3.126 RESID 169 (Q): HA 3.723 3.723 3.916 -0.193 RESID 169 (Q): CA 56.770 56.770 56.583 0.187 RESID 169 (Q): CB 26.521 26.521 27.031 -0.510 RESID 169 (Q): H 9.126 9.126 9.006 0.120 RESID 170 (G): N 111.911 111.911 101.223 10.688 RESID 170 (G): CA 44.824 44.824 44.386 0.438 RESID 170 (G): H 11.556 11.556 5.203 6.353 RESID 171 (C): N 123.390 123.390 122.590 0.800 RESID 171 (C): HA 4.716 4.716 5.009 -0.293 RESID 171 (C): CA 57.785 57.785 55.731 2.054 RESID 171 (C): CB 27.904 27.904 28.532 -0.628 RESID 171 (C): H 8.044 8.044 6.957 1.087 RESID 172 (P): HA 4.618 4.618 4.625 -0.007 RESID 172 (P): CA 61.858 61.858 62.202 -0.343 RESID 172 (P): CB 32.529 32.529 32.363 0.166 RESID 173 (F): N 121.101 121.101 120.609 0.492 RESID 173 (F): HA 2.656 2.656 2.698 -0.042 RESID 173 (F): CA 57.541 57.541 58.729 -1.188 RESID 173 (F): CB 38.746 38.746 39.142 -0.397 RESID 173 (F): H 8.842 8.842 8.000 0.842 RESID 174 (Q): N 129.493 129.493 124.559 4.934 RESID 174 (Q): HA 4.317 4.317 4.246 0.071 RESID 174 (Q): CA 50.795 50.795 51.989 -1.194 RESID 174 (Q): CB 29.097 29.097 28.805 0.292 RESID 174 (Q): H 7.250 7.250 6.791 0.459 RESID 175 (P): HA 2.914 2.914 4.062 -1.148 RESID 175 (P): CA 62.423 62.423 62.285 0.138 RESID 176 (W): N 118.133 118.133 125.380 -7.247 RESID 176 (W): HA 4.633 4.633 4.790 -0.157 RESID 176 (W): CA 55.162 55.162 54.916 0.246 RESID 176 (W): CB 28.889 28.889 29.430 -0.541 RESID 176 (W): H 5.591 5.591 7.184 -1.593 RESID 177 (D): N 121.814 121.814 121.318 0.496 RESID 177 (D): HA 4.397 4.397 4.756 -0.359 RESID 177 (D): CA 56.172 56.172 54.784 1.388 RESID 177 (D): CB 40.675 40.675 40.295 0.380 RESID 177 (D): H 8.848 8.848 8.598 0.251 RESID 178 (G): N 111.875 111.875 108.871 3.004 RESID 178 (G): CA 45.666 45.666 46.261 -0.595 RESID 178 (G): H 8.987 8.987 8.079 0.908 RESID 179 (L): N 121.470 121.470 122.191 -0.721 RESID 179 (L): HA 4.488 4.488 4.010 0.478 RESID 179 (L): CA 60.782 60.782 57.801 2.981 RESID 179 (L): CB 42.229 42.229 41.436 0.793 RESID 179 (L): H 7.148 7.148 7.888 -0.740 RESID 180 (D): N 119.476 119.476 117.597 1.879 RESID 180 (D): HA 4.492 4.492 4.263 0.229 RESID 180 (D): CA 57.939 57.939 57.517 0.422 RESID 180 (D): CB 40.713 40.713 40.233 0.480 RESID 180 (D): H 8.874 8.874 8.481 0.393 RESID 181 (E): N 122.379 122.379 119.021 3.358 RESID 181 (E): HA 4.012 4.012 4.107 -0.095 RESID 181 (E): CA 59.969 59.969 58.935 1.034 RESID 181 (E): CB 28.926 28.926 30.065 -1.139 RESID 181 (E): H 8.712 8.712 7.928 0.784 RESID 182 (H): N 118.572 118.572 118.849 -0.277 RESID 182 (H): HA 4.754 4.754 4.261 0.493 RESID 182 (H): CA 59.029 59.029 59.717 -0.688 RESID 182 (H): CB 28.848 28.848 29.619 -0.771 RESID 182 (H): H 8.854 8.854 8.546 0.308 RESID 183 (S): N 116.329 116.329 114.500 1.829 RESID 183 (S): HA 4.554 4.554 3.848 0.706 RESID 183 (S): CA 63.604 63.604 61.550 2.054 RESID 183 (S): CB 65.216 65.216 63.256 1.960 RESID 183 (S): H 8.665 8.665 7.519 1.146 RESID 184 (Q): N 122.215 122.215 121.804 0.411 RESID 184 (Q): HA 4.247 4.247 3.879 0.368 RESID 184 (Q): CA 58.960 58.960 58.631 0.329 RESID 184 (Q): CB 28.935 28.935 28.513 0.422 RESID 184 (Q): H 8.714 8.714 7.668 1.046 RESID 185 (A): N 124.432 124.432 121.838 2.594 RESID 185 (A): HA 4.284 4.284 4.147 0.137 RESID 185 (A): CA 55.469 55.469 54.813 0.656 RESID 185 (A): CB 18.374 18.374 18.373 0.001 RESID 185 (A): H 8.258 8.258 8.340 -0.082 RESID 186 (L): N 119.941 119.941 119.485 0.456 RESID 186 (L): HA 4.212 4.212 3.871 0.341 RESID 186 (L): CA 58.216 58.216 58.261 -0.045 RESID 186 (L): CB 42.764 42.764 41.885 0.879 RESID 186 (L): H 8.953 8.953 7.671 1.282 RESID 187 (S): N 116.987 116.987 113.672 3.315 RESID 187 (S): HA 4.039 4.039 4.063 -0.024 RESID 187 (S): CA 63.302 63.302 62.170 1.132 RESID 187 (S): CB 62.760 62.760 62.910 -0.150 RESID 187 (S): H 8.935 8.935 8.619 0.316 RESID 188 (G): N 110.215 110.215 109.745 0.470 RESID 188 (G): CA 47.154 47.154 47.103 0.051 RESID 188 (G): H 8.228 8.228 7.596 0.632 RESID 189 (R): N 122.994 122.994 122.180 0.814 RESID 189 (R): HA 4.237 4.237 4.030 0.207 RESID 189 (R): CA 59.559 59.559 58.966 0.593 RESID 189 (R): CB 30.395 30.395 29.742 0.652 RESID 189 (R): H 7.838 7.838 7.706 0.132 RESID 190 (L): N 119.765 119.765 120.609 -0.844 RESID 190 (L): HA 4.238 4.238 4.071 0.167 RESID 190 (L): CA 58.219 58.219 58.450 -0.231 RESID 190 (L): CB 41.242 41.242 41.637 -0.395 RESID 190 (L): H 8.791 8.791 7.820 0.971 RESID 191 (R): N 118.427 118.427 118.617 -0.190 RESID 191 (R): HA 4.043 4.043 3.822 0.221 RESID 191 (R): CA 59.782 59.782 59.478 0.304 RESID 191 (R): CB 30.191 30.191 30.225 -0.034 RESID 191 (R): H 8.305 8.305 8.484 -0.179 RESID 192 (A): N 119.414 119.414 121.314 -1.900 RESID 192 (A): HA 4.217 4.217 4.315 -0.098 RESID 192 (A): CA 54.716 54.716 54.614 0.102 RESID 192 (A): CB 18.165 18.165 18.416 -0.251 RESID 192 (A): H 7.414 7.414 7.834 -0.420 RESID 193 (I): N 118.949 118.949 118.898 0.051 RESID 193 (I): HA 3.770 3.770 3.912 -0.142 RESID 193 (I): CA 64.838 64.838 64.076 0.762 RESID 193 (I): CB 39.446 39.446 38.323 1.123 RESID 193 (I): H 7.896 7.896 7.580 0.316 RESID 194 (L): N 116.435 116.435 120.023 -3.588 RESID 194 (L): HA 4.273 4.273 4.314 -0.041 RESID 194 (L): CA 55.713 55.713 54.940 0.773 RESID 194 (L): CB 40.471 40.471 41.813 -1.343 RESID 194 (L): H 8.296 8.296 8.351 -0.055 RESID 195 (Q): N 118.580 118.580 118.509 0.071 RESID 195 (Q): HA 4.335 4.335 3.960 0.375 RESID 195 (Q): CA 56.417 56.417 58.248 -1.831 RESID 195 (Q): CB 28.598 28.598 28.183 0.415 RESID 195 (Q): H 7.921 7.921 7.877 0.044 RESID 196 (N): N 118.941 118.941 116.722 2.219 RESID 196 (N): HA 4.702 4.702 4.498 0.204 RESID 196 (N): CA 53.450 53.450 54.856 -1.406 RESID 196 (N): CB 38.825 38.825 38.834 -0.009 RESID 196 (N): H 8.078 8.078 7.756 0.322 RESID 197 (Q): N 120.984 120.984 119.805 1.179 RESID 197 (Q): HA 4.356 4.356 4.531 -0.175 RESID 197 (Q): CA 56.166 56.166 55.426 0.740 RESID 197 (Q): CB 29.496 29.496 29.389 0.107 RESID 197 (Q): H 8.526 8.526 7.848 0.678 RESID 198 (G): N 109.565 109.565 113.526 -3.961 RESID 198 (G): CA 45.384 45.384 45.273 0.111 RESID 198 (G): H 8.467 8.467 8.139 0.328 N HA C CA CB H RESID 3 (A): -2.363 -0.059 ----- -0.556 0.241 0.098 RESID 4 (S): 3.588 0.481 ----- -1.528 0.185 0.008 RESID 5 (P): ----- 0.106 ----- -0.395 -0.168 ----- RESID 6 (A): 2.008 0.254 ----- 0.032 0.895 0.359 RESID 7 (S): -0.528 -0.040 ----- 0.435 -0.967 -0.091 RESID 8 (G): 1.368 ----- ----- -0.166 ----- -0.365 RESID 9 (P): ----- -0.015 ----- -0.018 0.060 ----- RESID 10 (R): -5.733 -0.154 ----- -0.603 -0.912 -0.207 RESID 11 (H): ----- 0.103 ----- -0.334 -0.381 ----- RESID 12 (L): -0.934 ----- ----- 0.503 1.868 -0.135 RESID 13 (M): 5.167 -0.342 ----- -0.632 1.748 1.502 RESID 14 (D): 7.127 -0.674 ----- -0.413 0.672 -0.054 RESID 15 (P): ----- -0.145 ----- 1.393 -0.252 ----- RESID 16 (H): -0.918 -0.159 ----- -0.562 -0.387 0.298 RESID 17 (I): 5.564 0.373 ----- -0.387 -0.665 0.336 RESID 18 (F): -1.942 -0.232 ----- 1.061 -0.122 -0.042 RESID 19 (T): 0.312 -0.621 ----- 0.551 -0.045 0.932 RESID 20 (S): -3.289 -0.404 ----- -0.248 0.125 -0.029 RESID 21 (N): -4.724 -0.139 ----- 1.178 2.953 -1.294 RESID 22 (F): 4.670 -0.482 ----- -0.853 -1.979 0.420 RESID 23 (N): -6.054 -0.042 ----- 0.736 -2.009 -2.159 RESID 24 (N): 0.267 0.098 ----- -1.163 -0.683 -0.961 RESID 25 (G): -5.614 ----- ----- -0.113 ----- -0.154 RESID 26 (I): 1.834 -0.523 ----- 1.727 0.450 -0.842 RESID 27 (G): 3.563 ----- ----- 0.430 ----- -0.298 RESID 28 (R): -0.810 ----- ----- -0.949 ----- -1.434 RESID 29 (H): ----- ----- ----- 1.752 -0.347 -0.180 RESID 30 (K): -4.782 0.093 ----- 1.861 2.049 -0.307 RESID 31 (T): 5.924 0.437 ----- 0.296 ----- 1.219 RESID 32 (Y): 4.235 -0.073 ----- -0.005 1.240 -0.566 RESID 33 (L): 1.372 -0.158 ----- 1.665 1.603 -0.160 RESID 34 (C): -0.598 0.269 ----- 0.945 1.993 0.655 RESID 35 (Y): -1.867 1.106 ----- -0.234 3.538 0.794 RESID 36 (E): -7.201 0.496 ----- 0.753 -0.288 0.068 RESID 37 (V): -0.255 0.211 ----- 0.285 -0.165 0.392 RESID 38 (E): 0.603 -0.061 ----- -0.115 1.093 0.488 RESID 39 (R): 4.220 1.078 ----- 0.544 0.480 0.860 RESID 40 (L): 3.659 0.098 ----- -0.115 -3.019 0.850 RESID 41 (D): -0.237 0.051 ----- -0.676 -0.712 0.201 RESID 42 (N): -0.915 0.049 ----- 0.489 -0.408 -0.026 RESID 43 (G): 2.093 ----- ----- 0.054 ----- 0.104 RESID 44 (T): -5.262 0.359 ----- -2.067 1.605 0.007 RESID 45 (S): -3.836 -0.404 ----- 0.661 0.753 -0.078 RESID 46 (V): -0.593 0.154 ----- 0.063 0.372 0.720 RESID 47 (K): -0.256 -0.174 ----- 1.787 -0.736 0.287 RESID 48 (M): -1.456 0.574 ----- -0.917 -1.545 0.009 RESID 49 (D): 0.881 -0.132 ----- -0.371 -0.674 -0.253 RESID 50 (Q): -0.657 ----- ----- ----- ----- 0.555 RESID 51 (H): ----- 0.431 ----- -1.705 ----- -0.238 RESID 52 (R): -1.978 0.645 ----- 0.147 0.584 0.196 RESID 53 (G): 2.269 ----- ----- 0.444 ----- 0.234 RESID 54 (F): -3.079 0.257 ----- 0.707 2.190 0.580 RESID 55 (L): -0.327 -0.113 ----- 0.305 0.433 0.342 RESID 56 (H): 0.035 0.581 ----- 0.634 -0.209 0.242 RESID 57 (N): -2.528 0.036 ----- -1.350 -0.402 0.769 RESID 58 (Q): 6.874 0.479 ----- -2.597 1.460 0.326 RESID 59 (A): ----- 0.073 ----- 0.520 -0.431 ----- RESID 60 (K): 2.399 -0.017 ----- -1.224 0.822 0.634 RESID 61 (N): 6.742 0.056 ----- -1.285 1.236 0.066 RESID 62 (L): 6.249 0.355 ----- -0.663 -0.161 0.998 RESID 63 (L): 1.864 0.132 ----- -0.409 -0.376 0.091 RESID 64 (C): -2.556 -0.023 ----- -3.095 0.460 -0.610 RESID 65 (G): 1.015 ----- ----- 0.550 ----- -0.472 RESID 66 (F): -0.847 -0.336 ----- -3.362 1.539 0.285 RESID 67 (Y): 4.332 0.038 ----- -0.424 -0.250 0.909 RESID 69 (R): 1.071 ----- ----- 2.014 -1.218 0.159 RESID 70 (H): 7.479 -0.081 ----- 2.827 -0.372 1.037 RESID 71 (A): 0.271 -0.474 ----- 0.918 -0.537 0.193 RESID 72 (E): 1.688 -0.724 ----- 1.459 -1.109 4.109 RESID 73 (L): -5.178 -0.373 ----- -1.116 -2.424 -0.966 RESID 74 (R): -0.576 ----- ----- 0.076 -0.727 0.259 RESID 75 (F): 1.074 -0.608 ----- 1.709 -1.076 0.370 RESID 76 (L): -1.440 -0.095 ----- 0.843 -1.486 -0.279 RESID 77 (D): 0.443 -0.279 ----- -0.288 -0.479 0.471 RESID 78 (L): -2.069 0.253 ----- -1.115 0.383 -0.156 RESID 79 (V): 1.314 -0.220 ----- -0.106 -0.004 0.348 RESID 80 (P): ----- -0.191 ----- 0.602 -1.056 ----- RESID 81 (S): -0.861 0.096 ----- -0.070 0.633 0.107 RESID 82 (L): 2.493 -0.682 ----- 0.762 -2.950 0.149 RESID 83 (Q): -7.686 -0.181 ----- -0.035 -0.578 -0.418 RESID 84 (L): -2.188 -0.473 ----- -1.273 -3.367 0.612 RESID 85 (D): 2.794 -0.046 ----- -0.083 0.663 0.316 RESID 86 (P): ----- -0.315 ----- 0.184 -0.858 ----- RESID 87 (A): -1.977 0.300 ----- -1.908 0.517 0.566 RESID 88 (Q): 2.727 0.099 ----- -1.235 -0.351 -0.005 RESID 89 (I): -1.672 0.625 ----- -1.206 0.431 -0.360 RESID 90 (Y): -0.388 0.410 ----- -1.156 -0.841 0.733 RESID 91 (R): 0.041 0.335 ----- -1.652 -0.461 0.574 RESID 92 (V): 2.666 -0.088 ----- -0.756 -0.151 0.509 RESID 93 (T): -0.909 0.644 ----- -1.128 0.257 0.739 RESID 94 (W): -2.932 0.832 ----- -3.064 2.863 0.109 RESID 95 (F): -0.574 0.706 ----- -0.377 -0.588 1.183 RESID 96 (I): 2.605 0.863 ----- -1.460 4.966 0.737 RESID 97 (S): 4.877 -0.886 ----- 1.099 0.163 0.766 RESID 98 (W): -5.858 0.285 ----- -2.103 3.158 -1.245 RESID 99 (S): -0.842 ----- ----- 2.131 -2.330 0.083 RESID 100 (P): ----- ----- ----- -1.612 2.313 ----- RESID 101 (C): 5.139 ----- ----- 1.817 1.779 0.298 RESID 102 (F): -8.064 ----- ----- 2.554 1.296 1.132 RESID 103 (S): -5.029 -0.449 ----- 1.202 -2.687 2.184 RESID 104 (W): -5.113 -1.010 ----- 0.374 -1.179 -0.378 RESID 105 (G): -1.727 ----- ----- -1.216 ----- -1.414 RESID 106 (C): -0.807 -0.708 ----- 3.861 2.413 -0.715 RESID 107 (A): -2.926 -0.150 ----- 1.645 0.373 -0.058 RESID 108 (G): -3.437 ----- ----- -0.324 ----- 0.489 RESID 109 (E): 0.801 0.158 ----- -0.238 0.744 0.223 RESID 110 (V): 1.517 0.008 ----- 0.616 -0.602 0.454 RESID 111 (R): 0.317 -0.008 ----- 0.220 -0.830 0.191 RESID 112 (A): -0.016 0.092 ----- 0.405 -0.118 -0.004 RESID 113 (F): -0.714 0.093 ----- -0.327 0.138 0.450 RESID 114 (L): 0.057 -0.076 ----- -0.924 -0.900 0.222 RESID 115 (Q): 1.020 0.095 ----- -0.154 -0.015 -0.184 RESID 116 (E): -2.452 0.031 ----- 0.442 -0.286 -0.301 RESID 117 (N): 2.956 0.229 ----- -0.152 -0.647 -0.490 RESID 118 (T): -5.295 0.283 ----- 0.879 0.178 0.253 RESID 119 (H): 4.667 -0.294 ----- 0.934 0.918 0.999 RESID 120 (V): 1.066 -0.135 ----- 2.836 -2.162 0.020 RESID 121 (R): -0.672 0.275 ----- -1.563 -1.551 0.435 RESID 122 (L): 0.868 0.139 ----- -0.600 2.229 0.739 RESID 123 (R): 1.862 0.326 ----- -0.325 0.023 0.824 RESID 124 (I): -0.302 0.237 ----- 0.728 2.646 0.435 RESID 125 (F): -0.841 -0.253 ----- 0.415 0.409 1.231 RESID 126 (A): -3.417 0.781 ----- -1.595 0.755 0.683 RESID 127 (A): -4.436 0.276 ----- 1.459 -0.342 -0.041 RESID 128 (R): -8.136 ----- ----- 0.398 3.840 -1.211 RESID 129 (I): 2.287 0.101 ----- 0.186 -0.376 0.345 RESID 130 (Y): 4.835 0.890 ----- -0.888 -2.668 0.591 RESID 131 (D): 2.074 -1.370 ----- 0.723 -3.268 0.127 RESID 132 (Y): -1.274 -0.622 ----- 0.964 0.599 -2.492 RESID 133 (D): -3.144 ----- ----- -1.219 1.489 -0.949 RESID 134 (P): ----- -0.325 ----- -0.713 0.122 ----- RESID 135 (L): 2.740 0.810 ----- -2.411 -1.239 0.529 RESID 136 (Y): -1.248 -0.027 ----- 1.167 0.264 0.342 RESID 137 (K): 4.454 ----- ----- 1.589 -0.345 -0.067 RESID 138 (E): 1.728 ----- ----- 1.024 -1.998 1.007 RESID 139 (A): -2.684 -0.243 ----- -0.018 1.998 0.125 RESID 140 (L): -2.190 ----- ----- 0.477 -0.795 -0.400 RESID 141 (Q): -0.750 -0.300 ----- 0.429 -0.867 0.780 RESID 142 (M): 0.599 0.109 ----- 0.143 0.996 -0.060 RESID 143 (L): 1.120 0.370 ----- 0.372 -0.159 0.257 RESID 144 (R): 0.511 0.538 ----- -0.537 -1.683 0.324 RESID 145 (D): 4.752 -0.001 ----- 0.475 -0.327 0.835 RESID 146 (A): 0.961 0.008 ----- 0.613 0.027 0.019 RESID 147 (G): -2.098 ----- ----- -0.597 ----- -0.281 RESID 148 (A): 2.222 0.184 ----- 0.276 -1.944 0.828 RESID 149 (Q): 3.142 -0.228 ----- 0.231 -1.296 -0.040 RESID 150 (V): 7.283 -0.138 ----- 1.130 0.298 0.225 RESID 151 (S): -1.008 0.311 ----- -0.108 0.139 0.286 RESID 152 (I): 0.010 0.514 ----- -4.318 -2.719 0.016 RESID 153 (M): -5.922 -0.626 ----- 2.476 1.665 0.184 RESID 154 (T): 0.705 0.404 ----- 1.010 1.656 1.606 RESID 155 (Y): -0.166 -0.110 ----- 2.026 1.020 1.020 RESID 156 (D): -1.547 0.025 ----- 0.180 0.603 -0.570 RESID 157 (E): -2.197 -0.109 ----- 1.799 1.769 -0.024 RESID 158 (F): -0.677 -0.077 ----- 1.435 1.566 0.331 RESID 159 (K): -0.060 0.370 ----- -0.665 -0.336 0.836 RESID 160 (H): -3.000 -0.194 ----- 0.930 -1.809 0.023 RESID 161 (C): -0.289 0.477 ----- 1.992 2.052 -0.193 RESID 162 (W): -0.567 0.135 ----- -0.447 -0.583 0.233 RESID 163 (D): -3.617 0.211 ----- 1.154 0.940 0.441 RESID 164 (T): -1.697 -0.131 ----- 0.193 1.167 -0.096 RESID 165 (F): -3.072 -0.010 ----- 0.725 -0.105 1.083 RESID 166 (V): 0.731 -0.076 ----- 0.956 -3.729 -0.046 RESID 167 (D): 1.947 -0.676 ----- -2.175 -1.741 0.075 RESID 168 (H): 0.800 0.169 ----- -2.416 2.463 -0.656 RESID 169 (Q): 3.126 -0.193 ----- 0.187 -0.510 0.120 RESID 170 (G): 10.688 ----- ----- 0.438 ----- 6.353 RESID 171 (C): 0.800 -0.293 ----- 2.054 -0.628 1.087 RESID 172 (P): ----- -0.007 ----- -0.343 0.166 ----- RESID 173 (F): 0.492 -0.042 ----- -1.188 -0.397 0.842 RESID 174 (Q): 4.934 0.071 ----- -1.194 0.292 0.459 RESID 175 (P): ----- -1.148 ----- 0.138 ----- ----- RESID 176 (W): -7.247 -0.157 ----- 0.246 -0.541 -1.593 RESID 177 (D): 0.496 -0.359 ----- 1.388 0.380 0.251 RESID 178 (G): 3.004 ----- ----- -0.595 ----- 0.908 RESID 179 (L): -0.721 0.478 ----- 2.981 0.793 -0.740 RESID 180 (D): 1.879 0.229 ----- 0.422 0.480 0.393 RESID 181 (E): 3.358 -0.095 ----- 1.034 -1.139 0.784 RESID 182 (H): -0.277 0.493 ----- -0.688 -0.771 0.308 RESID 183 (S): 1.829 0.706 ----- 2.054 1.960 1.146 RESID 184 (Q): 0.411 0.368 ----- 0.329 0.422 1.046 RESID 185 (A): 2.594 0.137 ----- 0.656 0.001 -0.082 RESID 186 (L): 0.456 0.341 ----- -0.045 0.879 1.282 RESID 187 (S): 3.315 -0.024 ----- 1.132 -0.150 0.316 RESID 188 (G): 0.470 ----- ----- 0.051 ----- 0.632 RESID 189 (R): 0.814 0.207 ----- 0.593 0.652 0.132 RESID 190 (L): -0.844 0.167 ----- -0.231 -0.395 0.971 RESID 191 (R): -0.190 0.221 ----- 0.304 -0.034 -0.179 RESID 192 (A): -1.900 -0.098 ----- 0.102 -0.251 -0.420 RESID 193 (I): 0.051 -0.142 ----- 0.762 1.123 0.316 RESID 194 (L): -3.588 -0.041 ----- 0.773 -1.343 -0.055 RESID 195 (Q): 0.071 0.375 ----- -1.831 0.415 0.044 RESID 196 (N): 2.219 0.204 ----- -1.406 -0.009 0.322 RESID 197 (Q): 1.179 -0.175 ----- 0.740 0.107 0.678 RESID 198 (G): -3.961 ----- ----- 0.111 ----- 0.328 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 182 Average Difference: -0.058 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 193 Average Difference: -0.052 +/- 0.388 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: 1.226 ppm Count: 195 Average Difference: -0.084 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 178 Average Difference: -0.047 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.869 ppm Count: 184 Average Difference: -0.246 +/- 0.835 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.871 -0.497 RESID 2 (E): CA 56.348 56.348 56.278 0.070 RESID 2 (E): CB 30.453 30.453 31.120 -0.667 RESID 3 (A): N 125.932 125.932 123.758 2.174 RESID 3 (A): HA 4.350 4.350 4.689 -0.339 RESID 3 (A): CA 52.407 52.407 51.994 0.413 RESID 3 (A): CB 19.580 19.580 20.677 -1.097 RESID 3 (A): H 8.526 8.526 8.242 0.284 RESID 4 (S): N 116.729 116.729 113.507 3.222 RESID 4 (S): HA 4.766 4.766 4.192 0.574 RESID 4 (S): CA 56.283 56.283 58.234 -1.951 RESID 4 (S): CB 63.278 63.278 62.075 1.203 RESID 4 (S): H 8.397 8.397 8.689 -0.292 RESID 5 (P): HA 4.446 4.446 4.359 0.087 RESID 5 (P): CA 63.306 63.306 62.974 0.332 RESID 5 (P): CB 32.097 32.097 31.439 0.658 RESID 6 (A): N 124.236 124.236 127.361 -3.125 RESID 6 (A): HA 4.333 4.333 4.038 0.295 RESID 6 (A): CA 52.563 52.563 52.844 -0.281 RESID 6 (A): CB 19.334 19.334 18.563 0.771 RESID 6 (A): H 8.411 8.411 8.276 0.135 RESID 7 (S): N 114.497 114.497 115.363 -0.866 RESID 7 (S): HA 4.475 4.475 4.401 0.074 RESID 7 (S): CA 58.258 58.258 59.026 -0.768 RESID 7 (S): CB 64.174 64.174 63.513 0.661 RESID 7 (S): H 8.195 8.195 8.579 -0.384 RESID 8 (G): N 110.497 110.497 110.271 0.226 RESID 8 (G): CA 44.846 44.846 44.597 0.249 RESID 8 (G): H 8.226 8.226 8.405 -0.179 RESID 9 (P): HA 4.449 4.449 4.495 -0.046 RESID 9 (P): CA 63.434 63.434 62.548 0.886 RESID 9 (P): CB 32.193 32.193 32.273 -0.080 RESID 10 (R): N 120.534 120.534 124.391 -3.857 RESID 10 (R): HA 4.341 4.341 4.501 -0.160 RESID 10 (R): CA 56.016 56.016 54.519 1.497 RESID 10 (R): CB 30.809 30.809 30.061 0.748 RESID 10 (R): H 8.469 8.469 8.540 -0.071 RESID 11 (H): HA 4.825 4.825 4.368 0.457 RESID 11 (H): CA 55.461 55.461 55.967 -0.506 RESID 11 (H): CB 30.191 30.191 30.395 -0.204 RESID 12 (L): N 122.284 122.284 121.283 1.001 RESID 12 (L): CA 53.609 53.609 52.912 0.697 RESID 12 (L): CB 45.030 45.030 43.619 1.411 RESID 12 (L): H 8.250 8.250 8.013 0.237 RESID 13 (M): N 121.493 121.493 118.020 3.473 RESID 13 (M): HA 4.038 4.038 4.678 -0.640 RESID 13 (M): CA 54.449 54.449 54.916 -0.467 RESID 13 (M): CB 35.015 35.015 34.520 0.495 RESID 13 (M): H 8.955 8.955 8.141 0.814 RESID 14 (D): N 127.113 127.113 120.342 6.771 RESID 14 (D): HA 4.100 4.100 4.704 -0.604 RESID 14 (D): CA 52.456 52.456 53.271 -0.815 RESID 14 (D): CB 42.510 42.510 42.161 0.349 RESID 14 (D): H 8.514 8.514 8.570 -0.056 RESID 15 (P): HA 3.853 3.853 4.092 -0.239 RESID 15 (P): CA 66.654 66.654 66.138 0.516 RESID 15 (P): CB 31.651 31.651 32.121 -0.470 RESID 16 (H): N 115.776 115.776 116.021 -0.245 RESID 16 (H): HA 4.278 4.278 4.375 -0.097 RESID 16 (H): CA 58.918 58.918 60.100 -1.182 RESID 16 (H): CB 29.208 29.208 29.799 -0.591 RESID 16 (H): H 8.591 8.591 8.414 0.177 RESID 17 (I): N 122.675 122.675 119.148 3.527 RESID 17 (I): HA 3.484 3.484 3.723 -0.239 RESID 17 (I): CA 63.226 63.226 64.772 -1.546 RESID 17 (I): CB 36.097 36.097 37.029 -0.932 RESID 17 (I): H 7.558 7.558 8.155 -0.598 RESID 18 (F): N 120.513 120.513 120.348 0.165 RESID 18 (F): HA 4.003 4.003 4.171 -0.168 RESID 18 (F): CA 62.804 62.804 61.674 1.130 RESID 18 (F): CB 39.640 39.640 39.556 0.084 RESID 18 (F): H 7.831 7.831 8.075 -0.244 RESID 19 (T): N 114.555 114.555 116.146 -1.591 RESID 19 (T): HA 3.657 3.657 4.060 -0.403 RESID 19 (T): CA 66.485 66.485 66.464 0.021 RESID 19 (T): CB 68.345 68.345 68.522 -0.177 RESID 19 (T): H 9.036 9.036 8.300 0.736 RESID 20 (S): N 113.030 113.030 117.598 -4.568 RESID 20 (S): HA 4.062 4.062 3.950 0.112 RESID 20 (S): CA 60.610 60.610 61.562 -0.952 RESID 20 (S): CB 63.843 63.843 62.858 0.986 RESID 20 (S): H 7.809 7.809 8.361 -0.552 RESID 21 (N): N 115.629 115.629 117.907 -2.278 RESID 21 (N): HA 4.411 4.411 4.193 0.218 RESID 21 (N): CA 56.989 56.989 54.950 2.038 RESID 21 (N): CB 41.580 41.580 38.151 3.429 RESID 21 (N): H 7.362 7.362 7.615 -0.253 RESID 22 (F): N 117.773 117.773 113.750 4.023 RESID 22 (F): HA 4.273 4.273 4.591 -0.318 RESID 22 (F): CA 56.460 56.460 56.556 -0.096 RESID 22 (F): CB 37.830 37.830 38.959 -1.129 RESID 22 (F): H 8.296 8.296 7.533 0.763 RESID 23 (N): N 115.026 115.026 122.085 -7.059 RESID 23 (N): HA 4.529 4.529 4.475 0.054 RESID 23 (N): CA 53.642 53.642 51.952 1.690 RESID 23 (N): CB 36.623 36.623 37.661 -1.038 RESID 23 (N): H 6.097 6.097 7.755 -1.658 RESID 24 (N): N 122.900 122.900 119.710 3.190 RESID 24 (N): HA 4.433 4.433 4.298 0.135 RESID 24 (N): CA 53.273 53.273 54.295 -1.022 RESID 24 (N): CB 37.892 37.892 37.914 -0.022 RESID 24 (N): H 7.083 7.083 7.780 -0.697 RESID 25 (G): N 105.587 105.587 108.500 -2.913 RESID 25 (G): CA 44.865 44.865 44.515 0.350 RESID 25 (G): H 8.520 8.520 7.882 0.638 RESID 26 (I): N 120.182 120.182 115.238 4.944 RESID 26 (I): HA 4.174 4.174 4.684 -0.510 RESID 26 (I): CA 60.443 60.443 59.474 0.969 RESID 26 (I): CB 40.515 40.515 38.983 1.532 RESID 26 (I): H 6.944 6.944 7.801 -0.857 RESID 27 (G): N 111.665 111.665 107.609 4.056 RESID 27 (G): CA 45.319 45.319 45.280 0.039 RESID 27 (G): H 8.457 8.457 8.629 -0.172 RESID 28 (R): N 117.565 117.565 119.331 -1.766 RESID 28 (R): CA 53.565 53.565 55.454 -1.889 RESID 28 (R): H 6.741 6.741 8.734 -1.993 RESID 29 (H): CA 58.003 58.003 56.349 1.654 RESID 29 (H): CB 29.044 29.044 29.536 -0.492 RESID 29 (H): H 8.636 8.636 8.268 0.368 RESID 30 (K): N 119.344 119.344 118.881 0.463 RESID 30 (K): HA 4.421 4.421 4.276 0.145 RESID 30 (K): CA 56.864 56.864 55.751 1.113 RESID 30 (K): CB 35.191 35.191 33.248 1.944 RESID 30 (K): H 7.870 7.870 7.607 0.263 RESID 31 (T): N 118.233 118.233 111.965 6.268 RESID 31 (T): HA 4.125 4.125 3.545 0.580 RESID 31 (T): CA 63.175 63.175 63.018 0.157 RESID 31 (T): H 8.436 8.436 7.129 1.307 RESID 32 (Y): N 124.026 124.026 126.197 -2.171 RESID 32 (Y): HA 4.936 4.936 5.074 -0.139 RESID 32 (Y): CA 57.501 57.501 57.565 -0.064 RESID 32 (Y): CB 44.404 44.404 42.365 2.039 RESID 32 (Y): H 8.244 8.244 8.964 -0.720 RESID 33 (L): N 125.428 125.428 124.190 1.238 RESID 33 (L): HA 5.079 5.079 5.287 -0.208 RESID 33 (L): CA 54.838 54.838 54.094 0.744 RESID 33 (L): CB 46.984 46.984 45.183 1.801 RESID 33 (L): H 9.232 9.232 8.404 0.828 RESID 34 (C): N 125.975 125.975 128.195 -2.220 RESID 34 (C): HA 5.006 5.006 4.834 0.172 RESID 34 (C): CA 57.145 57.145 58.260 -1.115 RESID 34 (C): CB 28.302 28.302 28.140 0.162 RESID 34 (C): H 9.640 9.640 9.044 0.596 RESID 35 (Y): N 121.183 121.183 125.449 -4.266 RESID 35 (Y): HA 6.488 6.488 5.440 1.048 RESID 35 (Y): CA 54.782 54.782 55.224 -0.442 RESID 35 (Y): CB 43.090 43.090 40.659 2.431 RESID 35 (Y): H 9.094 9.094 8.469 0.625 RESID 36 (E): N 115.538 115.538 122.765 -7.227 RESID 36 (E): HA 5.435 5.435 5.052 0.383 RESID 36 (E): CA 55.391 55.391 54.557 0.834 RESID 36 (E): CB 34.544 34.544 34.365 0.179 RESID 36 (E): H 8.977 8.977 8.603 0.374 RESID 37 (V): N 121.600 121.600 126.701 -5.101 RESID 37 (V): HA 5.159 5.159 4.534 0.625 RESID 37 (V): CA 62.048 62.048 62.347 -0.299 RESID 37 (V): CB 35.070 35.070 33.107 1.963 RESID 37 (V): H 9.271 9.271 9.012 0.259 RESID 38 (E): N 125.227 125.227 127.069 -1.842 RESID 38 (E): HA 5.218 5.218 5.121 0.097 RESID 38 (E): CA 54.252 54.252 54.910 -0.658 RESID 38 (E): CB 34.927 34.927 34.267 0.660 RESID 38 (E): H 9.114 9.114 8.443 0.671 RESID 39 (R): N 124.872 124.872 121.605 3.267 RESID 39 (R): HA 5.365 5.365 4.778 0.587 RESID 39 (R): CA 55.247 55.247 55.039 0.208 RESID 39 (R): CB 32.565 32.565 33.553 -0.988 RESID 39 (R): H 9.215 9.215 8.346 0.869 RESID 40 (L): N 126.510 126.510 127.853 -1.343 RESID 40 (L): HA 4.753 4.753 4.559 0.194 RESID 40 (L): CA 54.323 54.323 54.145 0.178 RESID 40 (L): CB 40.843 40.843 42.734 -1.891 RESID 40 (L): H 8.659 8.659 8.069 0.590 RESID 41 (D): N 124.410 124.410 127.349 -2.939 RESID 41 (D): HA 4.793 4.793 4.653 0.140 RESID 41 (D): CA 53.218 53.218 52.573 0.645 RESID 41 (D): CB 41.733 41.733 41.319 0.414 RESID 41 (D): H 8.575 8.575 8.699 -0.124 RESID 42 (N): N 123.319 123.319 124.789 -1.470 RESID 42 (N): HA 4.420 4.420 4.355 0.065 RESID 42 (N): CA 54.173 54.173 53.368 0.805 RESID 42 (N): CB 37.847 37.847 37.876 -0.029 RESID 42 (N): H 9.048 9.048 8.699 0.349 RESID 43 (G): N 106.044 106.044 103.393 2.651 RESID 43 (G): CA 45.394 45.394 45.281 0.113 RESID 43 (G): H 8.548 8.548 8.349 0.199 RESID 44 (T): N 115.893 115.893 121.379 -5.486 RESID 44 (T): HA 4.524 4.524 4.194 0.330 RESID 44 (T): CA 61.285 61.285 62.908 -1.623 RESID 44 (T): CB 70.572 70.572 68.396 2.176 RESID 44 (T): H 7.833 7.833 7.857 -0.024 RESID 45 (S): N 119.589 119.589 123.343 -3.754 RESID 45 (S): HA 4.804 4.804 5.232 -0.428 RESID 45 (S): CA 58.080 58.080 57.441 0.639 RESID 45 (S): CB 64.265 64.265 63.914 0.350 RESID 45 (S): H 8.590 8.590 8.210 0.380 RESID 46 (V): N 125.827 125.827 122.465 3.362 RESID 46 (V): HA 4.293 4.293 4.419 -0.126 RESID 46 (V): CA 61.843 61.843 60.745 1.098 RESID 46 (V): CB 33.517 33.517 34.529 -1.012 RESID 46 (V): H 9.034 9.034 8.365 0.669 RESID 47 (K): N 126.528 126.528 126.060 0.468 RESID 47 (K): HA 4.285 4.285 4.474 -0.189 RESID 47 (K): CA 57.665 57.665 55.812 1.853 RESID 47 (K): CB 32.792 32.792 32.920 -0.128 RESID 47 (K): H 8.738 8.738 8.393 0.345 RESID 48 (M): N 122.645 122.645 122.719 -0.074 RESID 48 (M): HA 5.195 5.195 4.608 0.587 RESID 48 (M): CA 54.747 54.747 55.930 -1.183 RESID 48 (M): CB 32.379 32.379 33.543 -1.164 RESID 48 (M): H 8.334 8.334 8.284 0.050 RESID 49 (D): N 123.713 123.713 118.063 5.650 RESID 49 (D): HA 4.424 4.424 4.572 -0.148 RESID 49 (D): CA 56.610 56.610 55.878 0.732 RESID 49 (D): CB 41.034 41.034 41.130 -0.096 RESID 49 (D): H 8.575 8.575 8.759 -0.184 RESID 50 (Q): N 117.540 117.540 118.545 -1.005 RESID 50 (Q): H 9.110 9.110 8.280 0.830 RESID 51 (H): HA 5.151 5.151 4.740 0.411 RESID 51 (H): CA 54.834 54.834 56.440 -1.605 RESID 51 (H): H 8.031 8.031 8.504 -0.473 RESID 52 (R): N 117.888 117.888 119.752 -1.864 RESID 52 (R): HA 5.237 5.237 4.783 0.454 RESID 52 (R): CA 55.055 55.055 54.699 0.356 RESID 52 (R): CB 33.054 33.054 32.863 0.191 RESID 52 (R): H 7.685 7.685 7.646 0.039 RESID 53 (G): N 108.573 108.573 106.878 1.695 RESID 53 (G): CA 45.708 45.708 45.247 0.461 RESID 53 (G): H 7.529 7.529 7.564 -0.035 RESID 54 (F): N 113.146 113.146 115.930 -2.784 RESID 54 (F): HA 5.995 5.995 5.741 0.254 RESID 54 (F): CA 55.856 55.856 55.394 0.462 RESID 54 (F): CB 44.363 44.363 42.238 2.125 RESID 54 (F): H 8.287 8.287 7.637 0.650 RESID 55 (L): N 119.389 119.389 119.311 0.078 RESID 55 (L): HA 4.695 4.695 4.510 0.185 RESID 55 (L): CA 53.712 53.712 53.401 0.311 RESID 55 (L): CB 46.628 46.628 46.363 0.265 RESID 55 (L): H 9.452 9.452 8.985 0.467 RESID 56 (H): N 114.176 114.176 115.094 -0.918 RESID 56 (H): HA 5.439 5.439 5.186 0.253 RESID 56 (H): CA 53.465 53.465 53.323 0.142 RESID 56 (H): CB 31.467 31.467 32.884 -1.417 RESID 56 (H): H 7.709 7.709 7.443 0.266 RESID 57 (N): N 116.522 116.522 118.737 -2.215 RESID 57 (N): HA 4.415 4.415 4.525 -0.110 RESID 57 (N): CA 54.184 54.184 52.798 1.386 RESID 57 (N): CB 38.662 38.662 39.071 -0.409 RESID 57 (N): H 8.684 8.684 8.074 0.610 RESID 58 (Q): N 122.850 122.850 116.493 6.357 RESID 58 (Q): HA 4.389 4.389 3.919 0.470 RESID 58 (Q): CA 54.853 54.853 57.132 -2.279 RESID 58 (Q): CB 30.382 30.382 27.511 2.871 RESID 58 (Q): H 9.099 9.099 8.593 0.506 RESID 59 (A): HA 4.300 4.300 4.491 -0.191 RESID 59 (A): CA 52.504 52.504 50.521 1.983 RESID 59 (A): CB 19.421 19.421 19.186 0.235 RESID 60 (K): N 119.998 119.998 123.783 -3.785 RESID 60 (K): HA 3.776 3.776 4.103 -0.327 RESID 60 (K): CA 56.301 56.301 57.111 -0.810 RESID 60 (K): CB 32.816 32.816 32.334 0.482 RESID 60 (K): H 8.344 8.344 8.487 -0.143 RESID 61 (N): N 119.688 119.688 121.763 -2.075 RESID 61 (N): HA 4.455 4.455 4.834 -0.379 RESID 61 (N): CA 52.904 52.904 52.571 0.333 RESID 61 (N): CB 38.537 38.537 41.304 -2.767 RESID 61 (N): H 8.643 8.643 8.240 0.403 RESID 62 (L): N 124.761 124.761 123.261 1.500 RESID 62 (L): HA 3.934 3.934 4.397 -0.463 RESID 62 (L): CA 57.245 57.245 55.602 1.643 RESID 62 (L): CB 40.943 40.943 41.643 -0.700 RESID 62 (L): H 8.873 8.873 8.724 0.149 RESID 63 (L): N 120.312 120.312 119.267 1.045 RESID 63 (L): HA 4.199 4.199 4.099 0.100 RESID 63 (L): CA 57.077 57.077 57.538 -0.461 RESID 63 (L): CB 41.257 41.257 41.837 -0.580 RESID 63 (L): H 8.145 8.145 7.909 0.236 RESID 64 (C): N 113.898 113.898 117.397 -3.499 RESID 64 (C): HA 4.171 4.171 4.567 -0.396 RESID 64 (C): CA 57.784 57.784 58.427 -0.643 RESID 64 (C): CB 28.718 28.718 29.520 -0.801 RESID 64 (C): H 7.376 7.376 8.308 -0.932 RESID 65 (G): N 108.894 108.894 109.899 -1.005 RESID 65 (G): CA 45.983 45.983 45.021 0.962 RESID 65 (G): H 7.789 7.789 7.930 -0.141 RESID 66 (F): N 118.711 118.711 118.246 0.465 RESID 66 (F): HA 3.917 3.917 4.655 -0.738 RESID 66 (F): CA 55.940 55.940 58.033 -2.093 RESID 66 (F): CB 40.268 40.268 39.529 0.740 RESID 66 (F): H 7.699 7.699 7.266 0.433 RESID 67 (Y): N 124.623 124.623 124.275 0.348 RESID 67 (Y): HA 4.300 4.300 4.253 0.047 RESID 67 (Y): CA 58.764 58.764 57.088 1.676 RESID 67 (Y): CB 38.153 38.153 40.340 -2.187 RESID 67 (Y): H 8.568 8.568 8.371 0.197 RESID 69 (R): N 121.427 121.427 119.300 2.127 RESID 69 (R): CA 57.057 57.057 54.367 2.690 RESID 69 (R): CB 32.296 32.296 33.609 -1.313 RESID 69 (R): H 8.313 8.313 7.947 0.366 RESID 70 (H): N 128.351 128.351 119.421 8.930 RESID 70 (H): HA 4.782 4.782 4.453 0.329 RESID 70 (H): CA 56.716 56.716 56.104 0.612 RESID 70 (H): CB 31.776 31.776 29.996 1.780 RESID 70 (H): H 9.182 9.182 8.247 0.935 RESID 71 (A): N 125.649 125.649 122.878 2.771 RESID 71 (A): HA 3.357 3.357 4.069 -0.712 RESID 71 (A): CA 55.782 55.782 54.931 0.851 RESID 71 (A): CB 18.010 18.010 18.953 -0.943 RESID 71 (A): H 8.968 8.968 8.970 -0.002 RESID 72 (E): N 119.941 119.941 118.922 1.019 RESID 72 (E): HA 2.977 2.977 3.693 -0.716 RESID 72 (E): CA 60.956 60.956 59.194 1.762 RESID 72 (E): CB 28.006 28.006 28.959 -0.953 RESID 72 (E): H 12.692 12.692 8.545 4.147 RESID 73 (L): N 114.882 114.882 119.318 -4.436 RESID 73 (L): HA 3.585 3.585 4.131 -0.546 RESID 73 (L): CA 56.661 56.661 58.334 -1.673 RESID 73 (L): CB 39.245 39.245 41.514 -2.269 RESID 73 (L): H 6.637 6.637 7.991 -1.354 RESID 74 (R): N 117.799 117.799 119.625 -1.826 RESID 74 (R): CA 59.042 59.042 59.104 -0.062 RESID 74 (R): CB 29.175 29.175 30.024 -0.849 RESID 74 (R): H 7.556 7.556 7.469 0.087 RESID 75 (F): N 119.783 119.783 119.801 -0.018 RESID 75 (F): HA 3.561 3.561 4.088 -0.527 RESID 75 (F): CA 61.674 61.674 60.800 0.874 RESID 75 (F): CB 38.038 38.038 39.005 -0.967 RESID 75 (F): H 8.233 8.233 8.034 0.199 RESID 76 (L): N 119.526 119.526 119.641 -0.115 RESID 76 (L): HA 3.558 3.558 3.621 -0.063 RESID 76 (L): CA 58.039 58.039 57.054 0.985 RESID 76 (L): CB 39.016 39.016 41.865 -2.849 RESID 76 (L): H 7.629 7.629 7.939 -0.310 RESID 77 (D): N 118.215 118.215 118.577 -0.362 RESID 77 (D): HA 4.158 4.158 4.365 -0.207 RESID 77 (D): CA 56.400 56.400 56.634 -0.234 RESID 77 (D): CB 40.368 40.368 41.041 -0.673 RESID 77 (D): H 8.190 8.190 7.670 0.520 RESID 78 (L): N 117.496 117.496 114.547 2.949 RESID 78 (L): HA 4.290 4.290 4.449 -0.159 RESID 78 (L): CA 54.985 54.985 55.758 -0.773 RESID 78 (L): CB 42.401 42.401 41.967 0.434 RESID 78 (L): H 7.252 7.252 7.241 0.011 RESID 79 (V): N 120.915 120.915 122.600 -1.685 RESID 79 (V): HA 3.223 3.223 3.392 -0.169 RESID 79 (V): CA 68.528 68.528 68.461 0.067 RESID 79 (V): CB 29.120 29.120 28.951 0.170 RESID 79 (V): H 7.179 7.179 7.069 0.110 RESID 80 (P): HA 3.975 3.975 4.376 -0.401 RESID 80 (P): CA 66.787 66.787 65.706 1.081 RESID 80 (P): CB 29.808 29.808 30.734 -0.926 RESID 81 (S): N 112.727 112.727 114.588 -1.861 RESID 81 (S): HA 4.314 4.314 4.268 0.046 RESID 81 (S): CA 60.618 60.618 60.649 -0.031 RESID 81 (S): CB 63.450 63.450 62.898 0.552 RESID 81 (S): H 7.828 7.828 7.647 0.181 RESID 82 (L): N 120.918 120.918 119.788 1.130 RESID 82 (L): HA 3.874 3.874 4.451 -0.577 RESID 82 (L): CA 55.492 55.492 55.071 0.421 RESID 82 (L): CB 40.211 40.211 42.671 -2.460 RESID 82 (L): H 7.912 7.912 7.689 0.223 RESID 83 (Q): N 111.397 111.397 116.434 -5.037 RESID 83 (Q): HA 3.808 3.808 4.004 -0.196 RESID 83 (Q): CA 56.166 56.166 56.407 -0.241 RESID 83 (Q): CB 26.668 26.668 26.185 0.483 RESID 83 (Q): H 7.458 7.458 7.604 -0.146 RESID 84 (L): N 118.520 118.520 119.444 -0.924 RESID 84 (L): HA 3.719 3.719 4.115 -0.396 RESID 84 (L): CA 54.742 54.742 55.510 -0.768 RESID 84 (L): CB 39.245 39.245 42.204 -2.959 RESID 84 (L): H 8.736 8.736 8.028 0.708 RESID 85 (D): N 126.187 126.187 123.387 2.800 RESID 85 (D): HA 4.883 4.883 4.862 0.021 RESID 85 (D): CA 51.346 51.346 51.806 -0.460 RESID 85 (D): CB 42.948 42.948 40.994 1.954 RESID 85 (D): H 8.415 8.415 8.357 0.058 RESID 86 (P): HA 3.928 3.928 3.950 -0.022 RESID 86 (P): CA 63.638 63.638 63.464 0.174 RESID 86 (P): CB 31.286 31.286 32.009 -0.723 RESID 87 (A): N 121.030 121.030 122.238 -1.208 RESID 87 (A): HA 4.418 4.418 4.081 0.337 RESID 87 (A): CA 52.172 52.172 54.005 -1.833 RESID 87 (A): CB 19.348 19.348 18.673 0.675 RESID 87 (A): H 8.504 8.504 7.907 0.597 RESID 88 (Q): N 119.601 119.601 116.435 3.166 RESID 88 (Q): HA 4.522 4.522 4.383 0.139 RESID 88 (Q): CA 53.434 53.434 54.491 -1.057 RESID 88 (Q): CB 30.049 30.049 30.859 -0.810 RESID 88 (Q): H 8.125 8.125 7.910 0.215 RESID 89 (I): N 118.195 118.195 117.735 0.460 RESID 89 (I): HA 4.969 4.969 4.859 0.110 RESID 89 (I): CA 59.541 59.541 60.044 -0.503 RESID 89 (I): CB 39.252 39.252 39.802 -0.550 RESID 89 (I): H 8.099 8.099 8.446 -0.347 RESID 90 (Y): N 122.421 122.421 122.492 -0.071 RESID 90 (Y): HA 5.361 5.361 5.219 0.142 RESID 90 (Y): CA 56.040 56.040 56.439 -0.399 RESID 90 (Y): CB 42.826 42.826 42.337 0.489 RESID 90 (Y): H 8.892 8.892 8.300 0.592 RESID 91 (R): N 121.043 121.043 124.651 -3.608 RESID 91 (R): HA 5.243 5.243 4.573 0.670 RESID 91 (R): CA 54.535 54.535 55.483 -0.948 RESID 91 (R): CB 33.132 33.132 31.212 1.920 RESID 91 (R): H 9.327 9.327 8.511 0.816 RESID 92 (V): N 132.287 132.287 130.430 1.857 RESID 92 (V): HA 4.924 4.924 4.881 0.043 RESID 92 (V): CA 60.905 60.905 61.961 -1.056 RESID 92 (V): CB 32.853 32.853 32.186 0.667 RESID 92 (V): H 9.668 9.668 8.948 0.720 RESID 93 (T): N 124.468 124.468 124.642 -0.174 RESID 93 (T): HA 5.264 5.264 4.591 0.673 RESID 93 (T): CA 61.616 61.616 62.195 -0.579 RESID 93 (T): CB 70.082 70.082 69.642 0.439 RESID 93 (T): H 9.381 9.381 8.751 0.630 RESID 94 (W): N 124.491 124.491 127.534 -3.043 RESID 94 (W): HA 5.666 5.666 4.960 0.706 RESID 94 (W): CA 52.205 52.205 54.940 -2.735 RESID 94 (W): CB 33.668 33.668 31.071 2.597 RESID 94 (W): H 9.071 9.071 9.125 -0.054 RESID 95 (F): N 122.179 122.179 122.688 -0.509 RESID 95 (F): HA 5.670 5.670 5.039 0.631 RESID 95 (F): CA 56.774 56.774 57.268 -0.494 RESID 95 (F): CB 39.449 39.449 40.148 -0.699 RESID 95 (F): H 9.578 9.578 8.487 1.091 RESID 96 (I): N 125.072 125.072 121.862 3.210 RESID 96 (I): HA 5.973 5.973 5.323 0.650 RESID 96 (I): CA 58.427 58.427 59.715 -1.288 RESID 96 (I): CB 45.073 45.073 40.773 4.300 RESID 96 (I): H 9.816 9.816 9.304 0.512 RESID 97 (S): N 124.020 124.020 118.011 6.009 RESID 97 (S): HA 3.623 3.623 4.947 -1.324 RESID 97 (S): CA 61.750 61.750 59.886 1.864 RESID 97 (S): CB 63.711 63.711 64.341 -0.630 RESID 97 (S): H 9.156 9.156 8.578 0.578 RESID 98 (W): N 114.829 114.829 121.806 -6.977 RESID 98 (W): HA 5.339 5.339 5.236 0.103 RESID 98 (W): CA 54.671 54.671 57.053 -2.382 RESID 98 (W): CB 34.751 34.751 31.197 3.554 RESID 98 (W): H 6.619 6.619 7.928 -1.309 RESID 99 (S): N 115.444 115.444 119.190 -3.746 RESID 99 (S): CA 58.045 58.045 57.754 0.291 RESID 99 (S): CB 61.927 61.927 63.489 -1.562 RESID 99 (S): H 8.590 8.590 8.268 0.322 RESID 100 (P): CA 61.925 61.925 63.153 -1.228 RESID 100 (P): CB 34.796 34.796 32.573 2.223 RESID 101 (C): N 121.768 121.768 115.671 6.097 RESID 101 (C): CA 58.659 58.659 59.113 -0.454 RESID 101 (C): CB 30.189 30.189 29.318 0.871 RESID 101 (C): H 8.686 8.686 8.170 0.516 RESID 102 (F): N 115.031 115.031 123.055 -8.024 RESID 102 (F): CA 58.960 58.960 54.982 3.978 RESID 102 (F): CB 40.157 40.157 41.618 -1.461 RESID 102 (F): H 9.318 9.318 8.002 1.316 RESID 103 (S): N 119.552 119.552 123.340 -3.788 RESID 103 (S): HA 3.713 3.713 4.215 -0.502 RESID 103 (S): CA 63.368 63.368 61.928 1.440 RESID 103 (S): CB 60.539 60.539 63.063 -2.524 RESID 103 (S): H 10.858 10.858 9.021 1.837 RESID 104 (W): N 117.909 117.909 122.207 -4.298 RESID 104 (W): HA 3.776 3.776 4.729 -0.953 RESID 104 (W): CA 59.214 59.214 58.617 0.597 RESID 104 (W): CB 27.886 27.886 28.701 -0.815 RESID 104 (W): H 7.880 7.880 8.440 -0.560 RESID 105 (G): N 106.359 106.359 108.662 -2.303 RESID 105 (G): CA 46.081 46.081 46.968 -0.887 RESID 105 (G): H 7.468 7.468 8.794 -1.326 RESID 106 (C): N 120.359 120.359 121.309 -0.950 RESID 106 (C): HA 3.859 3.859 4.565 -0.706 RESID 106 (C): CA 67.102 67.102 61.578 5.524 RESID 106 (C): CB 28.718 28.718 26.312 2.406 RESID 106 (C): H 7.366 7.366 8.460 -1.094 RESID 107 (A): N 119.725 119.725 124.058 -4.333 RESID 107 (A): HA 3.865 3.865 4.089 -0.224 RESID 107 (A): CA 56.934 56.934 55.156 1.778 RESID 107 (A): CB 18.443 18.443 18.121 0.322 RESID 107 (A): H 8.719 8.719 8.533 0.186 RESID 108 (G): N 103.829 103.829 107.574 -3.745 RESID 108 (G): CA 46.894 46.894 47.337 -0.443 RESID 108 (G): H 8.555 8.555 8.527 0.028 RESID 109 (E): N 123.162 123.162 122.010 1.152 RESID 109 (E): HA 4.266 4.266 4.174 0.092 RESID 109 (E): CA 59.292 59.292 59.375 -0.083 RESID 109 (E): CB 30.382 30.382 29.428 0.954 RESID 109 (E): H 8.023 8.023 7.781 0.242 RESID 110 (V): N 121.866 121.866 119.795 2.071 RESID 110 (V): HA 3.699 3.699 3.710 -0.011 RESID 110 (V): CA 67.043 67.043 66.698 0.345 RESID 110 (V): CB 31.006 31.006 31.368 -0.362 RESID 110 (V): H 8.942 8.942 7.680 1.262 RESID 111 (R): N 120.587 120.587 119.609 0.978 RESID 111 (R): HA 3.786 3.786 3.831 -0.045 RESID 111 (R): CA 60.081 60.081 59.556 0.526 RESID 111 (R): CB 29.175 29.175 29.502 -0.327 RESID 111 (R): H 8.653 8.653 8.363 0.290 RESID 112 (A): N 120.687 120.687 122.777 -2.090 RESID 112 (A): HA 4.134 4.134 4.064 0.070 RESID 112 (A): CA 55.418 55.418 54.873 0.545 RESID 112 (A): CB 17.991 17.991 18.040 -0.049 RESID 112 (A): H 7.875 7.875 8.236 -0.361 RESID 113 (F): N 118.950 118.950 119.735 -0.785 RESID 113 (F): HA 4.337 4.337 4.202 0.135 RESID 113 (F): CA 61.376 61.376 61.121 0.255 RESID 113 (F): CB 39.387 39.387 39.088 0.299 RESID 113 (F): H 8.139 8.139 7.782 0.357 RESID 114 (L): N 120.595 120.595 121.199 -0.604 RESID 114 (L): HA 3.800 3.800 3.758 0.042 RESID 114 (L): CA 57.133 57.133 58.148 -1.015 RESID 114 (L): CB 40.909 40.909 42.059 -1.150 RESID 114 (L): H 8.639 8.639 7.747 0.892 RESID 115 (Q): N 117.666 117.666 115.694 1.972 RESID 115 (Q): HA 4.023 4.023 3.888 0.135 RESID 115 (Q): CA 58.386 58.386 58.341 0.045 RESID 115 (Q): CB 28.538 28.538 28.631 -0.093 RESID 115 (Q): H 8.167 8.167 8.139 0.028 RESID 116 (E): N 115.380 115.380 116.983 -1.603 RESID 116 (E): HA 4.322 4.322 4.396 -0.074 RESID 116 (E): CA 57.062 57.062 57.142 -0.079 RESID 116 (E): CB 30.715 30.715 30.978 -0.263 RESID 116 (E): H 7.448 7.448 7.574 -0.126 RESID 117 (N): N 119.831 119.831 117.054 2.777 RESID 117 (N): HA 5.065 5.065 4.904 0.161 RESID 117 (N): CA 52.185 52.185 52.176 0.009 RESID 117 (N): CB 38.246 38.246 37.759 0.487 RESID 117 (N): H 7.632 7.632 8.199 -0.567 RESID 118 (T): N 111.041 111.041 115.059 -4.018 RESID 118 (T): HA 4.317 4.317 3.866 0.451 RESID 118 (T): CA 64.081 64.081 64.420 -0.339 RESID 118 (T): CB 68.767 68.767 68.759 0.008 RESID 118 (T): H 8.054 8.054 7.532 0.522 RESID 119 (H): N 120.403 120.403 114.828 5.575 RESID 119 (H): HA 4.289 4.289 4.578 -0.289 RESID 119 (H): CA 56.601 56.601 54.874 1.727 RESID 119 (H): CB 30.320 30.320 28.546 1.774 RESID 119 (H): H 9.248 9.248 8.092 1.156 RESID 120 (V): N 120.001 120.001 112.539 7.462 RESID 120 (V): HA 4.526 4.526 4.970 -0.444 RESID 120 (V): CA 61.890 61.890 59.273 2.618 RESID 120 (V): CB 32.995 32.995 35.204 -2.209 RESID 120 (V): H 7.379 7.379 7.228 0.151 RESID 121 (R): N 125.312 125.312 121.876 3.436 RESID 121 (R): HA 4.810 4.810 4.605 0.205 RESID 121 (R): CA 53.067 53.067 54.567 -1.500 RESID 121 (R): CB 30.580 30.580 32.385 -1.805 RESID 121 (R): H 8.775 8.775 8.228 0.547 RESID 122 (L): N 125.483 125.483 124.029 1.454 RESID 122 (L): HA 5.160 5.160 4.825 0.335 RESID 122 (L): CA 53.301 53.301 53.899 -0.598 RESID 122 (L): CB 46.672 46.672 44.087 2.584 RESID 122 (L): H 9.345 9.345 8.623 0.722 RESID 123 (R): N 127.748 127.748 126.214 1.534 RESID 123 (R): HA 4.736 4.736 4.665 0.071 RESID 123 (R): CA 54.167 54.167 54.447 -0.280 RESID 123 (R): CB 32.812 32.812 32.259 0.553 RESID 123 (R): H 9.053 9.053 8.233 0.820 RESID 124 (I): N 123.665 123.665 123.923 -0.258 RESID 124 (I): HA 4.442 4.442 4.184 0.258 RESID 124 (I): CA 60.759 60.759 60.575 0.184 RESID 124 (I): CB 41.893 41.893 41.015 0.878 RESID 124 (I): H 9.019 9.019 8.611 0.408 RESID 125 (F): N 126.320 126.320 126.250 0.070 RESID 125 (F): HA 5.165 5.165 5.533 -0.368 RESID 125 (F): CA 55.914 55.914 55.735 0.179 RESID 125 (F): CB 40.819 40.819 42.029 -1.210 RESID 125 (F): H 9.359 9.359 8.135 1.224 RESID 126 (A): N 124.526 124.526 127.740 -3.214 RESID 126 (A): HA 5.816 5.816 5.135 0.681 RESID 126 (A): CA 48.870 48.870 50.364 -1.494 RESID 126 (A): CB 20.334 20.334 19.842 0.492 RESID 126 (A): H 9.091 9.091 8.542 0.549 RESID 127 (A): N 126.272 126.272 128.313 -2.041 RESID 127 (A): HA 4.751 4.751 4.562 0.189 RESID 127 (A): CA 55.468 55.468 53.468 2.001 RESID 127 (A): CB 19.605 19.605 19.936 -0.331 RESID 127 (A): H 9.049 9.049 9.188 -0.139 RESID 128 (R): N 108.570 108.570 118.130 -9.560 RESID 128 (R): CA 54.414 54.414 54.785 -0.371 RESID 128 (R): CB 37.206 37.206 33.359 3.847 RESID 128 (R): H 6.741 6.741 7.923 -1.182 RESID 129 (I): N 121.285 121.285 123.944 -2.659 RESID 129 (I): HA 4.291 4.291 4.040 0.251 RESID 129 (I): CA 60.867 60.867 60.827 0.040 RESID 129 (I): CB 38.829 38.829 38.078 0.751 RESID 129 (I): H 8.340 8.340 8.110 0.230 RESID 130 (Y): N 130.143 130.143 125.675 4.468 RESID 130 (Y): HA 5.335 5.335 4.414 0.921 RESID 130 (Y): CA 56.926 56.926 57.683 -0.757 RESID 130 (Y): CB 38.163 38.163 41.064 -2.901 RESID 130 (Y): H 8.870 8.870 8.039 0.831 RESID 131 (D): N 123.662 123.662 121.691 1.971 RESID 131 (D): HA 3.667 3.667 4.983 -1.316 RESID 131 (D): CA 54.713 54.713 53.608 1.105 RESID 131 (D): CB 38.901 38.901 43.063 -4.162 RESID 131 (D): H 8.123 8.123 8.159 -0.036 RESID 132 (Y): N 116.852 116.852 115.594 1.258 RESID 132 (Y): HA 3.915 3.915 4.569 -0.654 RESID 132 (Y): CA 59.468 59.468 58.542 0.926 RESID 132 (Y): CB 39.037 39.037 38.297 0.739 RESID 132 (Y): H 6.448 6.448 8.642 -2.194 RESID 133 (D): N 116.930 116.930 120.879 -3.949 RESID 133 (D): CA 50.165 50.165 50.065 0.100 RESID 133 (D): CB 42.782 42.782 40.274 2.508 RESID 133 (D): H 7.005 7.005 7.395 -0.390 RESID 134 (P): HA 4.103 4.103 4.315 -0.212 RESID 134 (P): CA 63.701 63.701 64.117 -0.416 RESID 134 (P): CB 32.090 32.090 31.774 0.316 RESID 135 (L): N 120.252 120.252 119.046 1.206 RESID 135 (L): HA 4.698 4.698 3.878 0.820 RESID 135 (L): CA 54.381 54.381 57.027 -2.646 RESID 135 (L): CB 39.744 39.744 41.482 -1.738 RESID 135 (L): H 8.456 8.456 7.495 0.961 RESID 136 (Y): N 117.432 117.432 119.009 -1.577 RESID 136 (Y): HA 4.061 4.061 3.870 0.191 RESID 136 (Y): CA 61.058 61.058 60.621 0.437 RESID 136 (Y): CB 37.580 37.580 37.258 0.322 RESID 136 (Y): H 8.028 8.028 7.654 0.374 RESID 137 (K): N 122.000 122.000 118.885 3.115 RESID 137 (K): CA 60.299 60.299 59.114 1.185 RESID 137 (K): CB 30.798 30.798 31.847 -1.049 RESID 137 (K): H 7.503 7.503 7.462 0.041 RESID 138 (E): N 121.833 121.833 118.260 3.573 RESID 138 (E): CA 59.841 59.841 58.704 1.137 RESID 138 (E): CB 27.469 27.469 29.042 -1.573 RESID 138 (E): H 8.752 8.752 7.833 0.919 RESID 139 (A): N 119.592 119.592 123.165 -3.573 RESID 139 (A): HA 3.846 3.846 4.098 -0.252 RESID 139 (A): CA 55.140 55.140 55.133 0.007 RESID 139 (A): CB 20.255 20.255 18.294 1.961 RESID 139 (A): H 7.682 7.682 7.518 0.164 RESID 140 (L): N 116.268 116.268 118.830 -2.562 RESID 140 (L): CA 58.193 58.193 57.894 0.299 RESID 140 (L): CB 41.095 41.095 41.492 -0.397 RESID 140 (L): H 7.175 7.175 7.661 -0.486 RESID 141 (Q): N 117.550 117.550 118.762 -1.212 RESID 141 (Q): HA 3.719 3.719 4.027 -0.308 RESID 141 (Q): CA 59.051 59.051 58.452 0.599 RESID 141 (Q): CB 27.594 27.594 28.349 -0.755 RESID 141 (Q): H 8.322 8.322 7.646 0.676 RESID 142 (M): N 118.520 118.520 117.380 1.140 RESID 142 (M): HA 4.135 4.135 3.992 0.143 RESID 142 (M): CA 59.051 59.051 58.605 0.446 RESID 142 (M): CB 33.170 33.170 32.207 0.963 RESID 142 (M): H 8.241 8.241 8.223 0.018 RESID 143 (L): N 118.659 118.659 117.362 1.297 RESID 143 (L): HA 4.292 4.292 4.077 0.215 RESID 143 (L): CA 58.115 58.115 56.729 1.386 RESID 143 (L): CB 41.377 41.377 42.038 -0.661 RESID 143 (L): H 7.932 7.932 7.855 0.077 RESID 144 (R): N 121.294 121.294 119.995 1.299 RESID 144 (R): HA 4.426 4.426 3.902 0.524 RESID 144 (R): CA 58.989 58.989 59.291 -0.302 RESID 144 (R): CB 28.108 28.108 30.049 -1.941 RESID 144 (R): H 7.968 7.968 7.843 0.125 RESID 145 (D): N 122.553 122.553 116.391 6.162 RESID 145 (D): HA 4.429 4.429 4.562 -0.133 RESID 145 (D): CA 56.578 56.578 55.157 1.421 RESID 145 (D): CB 39.590 39.590 40.974 -1.384 RESID 145 (D): H 8.868 8.868 7.818 1.050 RESID 146 (A): N 120.102 120.102 121.945 -1.843 RESID 146 (A): HA 4.418 4.418 4.454 -0.036 RESID 146 (A): CA 52.034 52.034 52.237 -0.203 RESID 146 (A): CB 19.295 19.295 19.906 -0.611 RESID 146 (A): H 7.737 7.737 7.540 0.197 RESID 147 (G): N 105.039 105.039 106.646 -1.607 RESID 147 (G): CA 44.864 44.864 45.021 -0.157 RESID 147 (G): H 7.966 7.966 7.950 0.016 RESID 148 (A): N 124.181 124.181 124.879 -0.698 RESID 148 (A): HA 4.689 4.689 4.527 0.162 RESID 148 (A): CA 51.459 51.459 51.063 0.396 RESID 148 (A): CB 18.479 18.479 21.968 -3.489 RESID 148 (A): H 8.051 8.051 7.787 0.264 RESID 149 (Q): N 122.185 122.185 120.534 1.651 RESID 149 (Q): HA 4.439 4.439 4.669 -0.230 RESID 149 (Q): CA 54.955 54.955 54.675 0.280 RESID 149 (Q): CB 29.421 29.421 29.039 0.382 RESID 149 (Q): H 7.953 7.953 8.083 -0.130 RESID 150 (V): N 127.399 127.399 123.223 4.176 RESID 150 (V): HA 4.752 4.752 5.075 -0.323 RESID 150 (V): CA 61.439 61.439 60.819 0.620 RESID 150 (V): CB 33.178 33.178 33.463 -0.285 RESID 150 (V): H 8.658 8.658 8.421 0.237 RESID 151 (S): N 120.616 120.616 121.497 -0.881 RESID 151 (S): HA 5.179 5.179 4.867 0.312 RESID 151 (S): CA 56.981 56.981 57.090 -0.109 RESID 151 (S): CB 66.538 66.538 66.776 -0.238 RESID 151 (S): H 8.737 8.737 8.207 0.530 RESID 152 (I): N 123.180 123.180 122.825 0.355 RESID 152 (I): HA 5.147 5.147 4.584 0.563 RESID 152 (I): CA 56.518 56.518 60.658 -4.140 RESID 152 (I): CB 37.080 37.080 40.183 -3.103 RESID 152 (I): H 8.672 8.672 8.652 0.020 RESID 153 (M): N 123.477 123.477 126.861 -3.384 RESID 153 (M): HA 3.886 3.886 4.416 -0.530 RESID 153 (M): CA 59.053 59.053 56.788 2.265 RESID 153 (M): CB 34.793 34.793 32.900 1.893 RESID 153 (M): H 8.314 8.314 8.335 -0.021 RESID 154 (T): N 117.621 117.621 117.425 0.196 RESID 154 (T): HA 4.951 4.951 4.581 0.370 RESID 154 (T): CA 60.436 60.436 59.441 0.996 RESID 154 (T): CB 72.370 72.370 71.000 1.370 RESID 154 (T): H 9.630 9.630 7.978 1.652 RESID 155 (Y): N 121.751 121.751 122.344 -0.593 RESID 155 (Y): HA 4.099 4.099 3.667 0.432 RESID 155 (Y): CA 64.439 64.439 61.683 2.756 RESID 155 (Y): CB 39.286 39.286 37.919 1.367 RESID 155 (Y): H 9.769 9.769 8.705 1.064 RESID 156 (D): N 115.555 115.555 115.708 -0.153 RESID 156 (D): HA 4.108 4.108 4.153 -0.045 RESID 156 (D): CA 58.260 58.260 56.639 1.621 RESID 156 (D): CB 40.618 40.618 39.249 1.369 RESID 156 (D): H 8.230 8.230 8.630 -0.400 RESID 157 (E): N 117.678 117.678 119.889 -2.211 RESID 157 (E): HA 3.870 3.870 3.799 0.071 RESID 157 (E): CA 60.507 60.507 58.926 1.581 RESID 157 (E): CB 31.048 31.048 28.861 2.187 RESID 157 (E): H 7.470 7.470 7.848 -0.378 RESID 158 (F): N 119.869 119.869 115.503 4.366 RESID 158 (F): HA 3.829 3.829 4.173 -0.344 RESID 158 (F): CA 62.776 62.776 58.435 4.341 RESID 158 (F): CB 39.907 39.907 37.391 2.516 RESID 158 (F): H 8.077 8.077 6.613 1.464 RESID 159 (K): N 118.859 118.859 121.519 -2.660 RESID 159 (K): HA 3.917 3.917 3.604 0.313 RESID 159 (K): CA 59.231 59.231 59.932 -0.701 RESID 159 (K): CB 31.963 31.963 32.165 -0.202 RESID 159 (K): H 8.273 8.273 6.623 1.650 RESID 160 (H): N 115.889 115.889 118.446 -2.557 RESID 160 (H): HA 4.159 4.159 4.303 -0.144 RESID 160 (H): CA 59.981 59.981 58.968 1.012 RESID 160 (H): CB 27.930 27.930 29.682 -1.752 RESID 160 (H): H 7.695 7.695 7.702 -0.007 RESID 161 (C): N 118.188 118.188 118.310 -0.122 RESID 161 (C): HA 3.789 3.789 3.300 0.489 RESID 161 (C): CA 63.794 63.794 63.706 0.087 RESID 161 (C): CB 27.886 27.886 26.860 1.026 RESID 161 (C): H 7.885 7.885 7.506 0.379 RESID 162 (W): N 122.741 122.741 122.579 0.162 RESID 162 (W): HA 3.764 3.764 3.353 0.411 RESID 162 (W): CA 59.717 59.717 59.792 -0.075 RESID 162 (W): CB 28.593 28.593 29.201 -0.608 RESID 162 (W): H 8.040 8.040 8.194 -0.154 RESID 163 (D): N 113.796 113.796 117.784 -3.988 RESID 163 (D): HA 4.126 4.126 3.551 0.575 RESID 163 (D): CA 56.929 56.929 56.062 0.868 RESID 163 (D): CB 40.535 40.535 40.250 0.285 RESID 163 (D): H 8.319 8.319 7.766 0.553 RESID 164 (T): N 112.008 112.008 114.846 -2.838 RESID 164 (T): HA 3.803 3.803 3.960 -0.157 RESID 164 (T): CA 65.164 65.164 64.629 0.535 RESID 164 (T): CB 70.171 70.171 68.867 1.304 RESID 164 (T): H 7.494 7.494 7.314 0.180 RESID 165 (F): N 115.079 115.079 120.237 -5.158 RESID 165 (F): HA 4.535 4.535 4.507 0.028 RESID 165 (F): CA 57.969 57.969 59.011 -1.042 RESID 165 (F): CB 40.368 40.368 38.542 1.826 RESID 165 (F): H 8.235 8.235 8.053 0.182 RESID 166 (V): N 118.432 118.432 117.152 1.280 RESID 166 (V): HA 4.025 4.025 4.202 -0.177 RESID 166 (V): CA 61.001 61.001 60.423 0.578 RESID 166 (V): CB 31.355 31.355 34.968 -3.613 RESID 166 (V): H 6.838 6.838 7.141 -0.303 RESID 167 (D): N 126.263 126.263 127.929 -1.666 RESID 167 (D): HA 3.848 3.848 4.599 -0.751 RESID 167 (D): CA 51.630 51.630 53.290 -1.660 RESID 167 (D): CB 38.080 38.080 39.633 -1.553 RESID 167 (D): H 8.498 8.498 8.867 -0.369 RESID 168 (H): N 119.890 119.890 117.588 2.302 RESID 168 (H): HA 4.346 4.346 4.107 0.239 RESID 168 (H): CA 56.575 56.575 57.864 -1.289 RESID 168 (H): CB 32.462 32.462 29.697 2.765 RESID 168 (H): H 6.977 6.977 7.758 -0.781 RESID 169 (Q): N 119.254 119.254 114.266 4.988 RESID 169 (Q): HA 3.723 3.723 3.992 -0.269 RESID 169 (Q): CA 56.770 56.770 56.740 0.030 RESID 169 (Q): CB 26.521 26.521 27.262 -0.741 RESID 169 (Q): H 9.126 9.126 8.654 0.472 RESID 170 (G): N 111.911 111.911 101.650 10.261 RESID 170 (G): CA 44.824 44.824 44.141 0.683 RESID 170 (G): H 11.556 11.556 5.922 5.634 RESID 171 (C): N 123.390 123.390 120.998 2.392 RESID 171 (C): HA 4.716 4.716 4.941 -0.225 RESID 171 (C): CA 57.785 57.785 56.469 1.316 RESID 171 (C): CB 27.904 27.904 28.626 -0.722 RESID 171 (C): H 8.044 8.044 7.077 0.967 RESID 172 (P): HA 4.618 4.618 4.556 0.062 RESID 172 (P): CA 61.858 61.858 63.411 -1.553 RESID 172 (P): CB 32.529 32.529 32.326 0.203 RESID 173 (F): N 121.101 121.101 121.283 -0.182 RESID 173 (F): HA 2.656 2.656 3.199 -0.543 RESID 173 (F): CA 57.541 57.541 59.017 -1.476 RESID 173 (F): CB 38.746 38.746 39.816 -1.070 RESID 173 (F): H 8.842 8.842 8.407 0.435 RESID 174 (Q): N 129.493 129.493 123.694 5.799 RESID 174 (Q): HA 4.317 4.317 4.242 0.075 RESID 174 (Q): CA 50.795 50.795 51.951 -1.156 RESID 174 (Q): CB 29.097 29.097 28.751 0.346 RESID 174 (Q): H 7.250 7.250 6.809 0.441 RESID 175 (P): HA 2.914 2.914 3.959 -1.045 RESID 175 (P): CA 62.423 62.423 62.336 0.087 RESID 176 (W): N 118.133 118.133 124.434 -6.301 RESID 176 (W): HA 4.633 4.633 4.820 -0.187 RESID 176 (W): CA 55.162 55.162 55.182 -0.020 RESID 176 (W): CB 28.889 28.889 29.597 -0.708 RESID 176 (W): H 5.591 5.591 7.087 -1.496 RESID 177 (D): N 121.814 121.814 121.925 -0.111 RESID 177 (D): HA 4.397 4.397 4.815 -0.418 RESID 177 (D): CA 56.172 56.172 54.222 1.950 RESID 177 (D): CB 40.675 40.675 41.413 -0.738 RESID 177 (D): H 8.848 8.848 8.556 0.292 RESID 178 (G): N 111.875 111.875 110.673 1.202 RESID 178 (G): CA 45.666 45.666 45.420 0.246 RESID 178 (G): H 8.987 8.987 8.394 0.593 RESID 179 (L): N 121.470 121.470 122.945 -1.475 RESID 179 (L): HA 4.488 4.488 3.966 0.522 RESID 179 (L): CA 60.782 60.782 58.572 2.210 RESID 179 (L): CB 42.229 42.229 41.388 0.841 RESID 179 (L): H 7.148 7.148 8.136 -0.988 RESID 180 (D): N 119.476 119.476 117.685 1.791 RESID 180 (D): HA 4.492 4.492 4.421 0.071 RESID 180 (D): CA 57.939 57.939 56.912 1.027 RESID 180 (D): CB 40.713 40.713 39.559 1.154 RESID 180 (D): H 8.874 8.874 8.583 0.291 RESID 181 (E): N 122.379 122.379 120.369 2.010 RESID 181 (E): HA 4.012 4.012 4.017 -0.005 RESID 181 (E): CA 59.969 59.969 59.886 0.083 RESID 181 (E): CB 28.926 28.926 29.462 -0.536 RESID 181 (E): H 8.712 8.712 8.481 0.231 RESID 182 (H): N 118.572 118.572 118.061 0.511 RESID 182 (H): HA 4.754 4.754 4.290 0.464 RESID 182 (H): CA 59.029 59.029 59.572 -0.543 RESID 182 (H): CB 28.848 28.848 29.580 -0.732 RESID 182 (H): H 8.854 8.854 8.410 0.444 RESID 183 (S): N 116.329 116.329 115.312 1.017 RESID 183 (S): HA 4.554 4.554 4.132 0.422 RESID 183 (S): CA 63.604 63.604 61.948 1.656 RESID 183 (S): CB 65.216 65.216 62.528 2.688 RESID 183 (S): H 8.665 8.665 8.280 0.385 RESID 184 (Q): N 122.215 122.215 120.874 1.341 RESID 184 (Q): HA 4.247 4.247 4.040 0.207 RESID 184 (Q): CA 58.960 58.960 58.626 0.334 RESID 184 (Q): CB 28.935 28.935 28.510 0.425 RESID 184 (Q): H 8.714 8.714 8.037 0.677 RESID 185 (A): N 124.432 124.432 123.202 1.230 RESID 185 (A): HA 4.284 4.284 4.114 0.170 RESID 185 (A): CA 55.469 55.469 55.000 0.469 RESID 185 (A): CB 18.374 18.374 18.266 0.108 RESID 185 (A): H 8.258 8.258 8.080 0.178 RESID 186 (L): N 119.941 119.941 119.012 0.929 RESID 186 (L): HA 4.212 4.212 3.848 0.364 RESID 186 (L): CA 58.216 58.216 58.225 -0.009 RESID 186 (L): CB 42.764 42.764 41.640 1.124 RESID 186 (L): H 8.953 8.953 8.599 0.354 RESID 187 (S): N 116.987 116.987 113.782 3.205 RESID 187 (S): HA 4.039 4.039 4.228 -0.189 RESID 187 (S): CA 63.302 63.302 61.840 1.462 RESID 187 (S): CB 62.760 62.760 62.596 0.164 RESID 187 (S): H 8.935 8.935 8.402 0.533 RESID 188 (G): N 110.215 110.215 109.571 0.644 RESID 188 (G): CA 47.154 47.154 46.855 0.298 RESID 188 (G): H 8.228 8.228 7.423 0.805 RESID 189 (R): N 122.994 122.994 122.371 0.623 RESID 189 (R): HA 4.237 4.237 4.074 0.163 RESID 189 (R): CA 59.559 59.559 59.131 0.428 RESID 189 (R): CB 30.395 30.395 30.121 0.274 RESID 189 (R): H 7.838 7.838 7.575 0.263 RESID 190 (L): N 119.765 119.765 119.469 0.296 RESID 190 (L): HA 4.238 4.238 4.115 0.123 RESID 190 (L): CA 58.219 58.219 58.222 -0.003 RESID 190 (L): CB 41.242 41.242 41.358 -0.115 RESID 190 (L): H 8.791 8.791 7.873 0.918 RESID 191 (R): N 118.427 118.427 116.764 1.663 RESID 191 (R): HA 4.043 4.043 4.035 0.008 RESID 191 (R): CA 59.782 59.782 58.689 1.093 RESID 191 (R): CB 30.191 30.191 29.938 0.253 RESID 191 (R): H 8.305 8.305 8.083 0.222 RESID 192 (A): N 119.414 119.414 120.482 -1.068 RESID 192 (A): HA 4.217 4.217 4.188 0.029 RESID 192 (A): CA 54.716 54.716 54.413 0.303 RESID 192 (A): CB 18.165 18.165 18.734 -0.569 RESID 192 (A): H 7.414 7.414 7.587 -0.173 RESID 193 (I): N 118.949 118.949 117.127 1.822 RESID 193 (I): HA 3.770 3.770 4.074 -0.304 RESID 193 (I): CA 64.838 64.838 62.907 1.931 RESID 193 (I): CB 39.446 39.446 38.717 0.730 RESID 193 (I): H 7.896 7.896 7.679 0.217 RESID 194 (L): N 116.435 116.435 118.529 -2.094 RESID 194 (L): HA 4.273 4.273 4.404 -0.131 RESID 194 (L): CA 55.713 55.713 53.962 1.751 RESID 194 (L): CB 40.471 40.471 41.524 -1.053 RESID 194 (L): H 8.296 8.296 7.643 0.653 RESID 195 (Q): N 118.580 118.580 117.531 1.049 RESID 195 (Q): HA 4.335 4.335 4.156 0.179 RESID 195 (Q): CA 56.417 56.417 55.898 0.519 RESID 195 (Q): CB 28.598 28.598 28.149 0.449 RESID 195 (Q): H 7.921 7.921 7.505 0.416 RESID 196 (N): N 118.941 118.941 120.580 -1.639 RESID 196 (N): HA 4.702 4.702 4.796 -0.094 RESID 196 (N): CA 53.450 53.450 52.883 0.567 RESID 196 (N): CB 38.825 38.825 37.782 1.043 RESID 196 (N): H 8.078 8.078 8.189 -0.111 RESID 197 (Q): N 120.984 120.984 122.079 -1.095 RESID 197 (Q): HA 4.356 4.356 4.544 -0.188 RESID 197 (Q): CA 56.166 56.166 55.106 1.060 RESID 197 (Q): CB 29.496 29.496 29.948 -0.452 RESID 197 (Q): H 8.526 8.526 7.804 0.722 RESID 198 (G): N 109.565 109.565 109.540 0.025 RESID 198 (G): CA 45.384 45.384 45.031 0.353 RESID 198 (G): H 8.467 8.467 8.577 -0.110 N HA C CA CB H RESID 3 (A): 2.174 -0.339 ----- 0.413 -1.097 0.284 RESID 4 (S): 3.222 0.574 ----- -1.951 1.203 -0.292 RESID 5 (P): ----- 0.087 ----- 0.332 0.658 ----- RESID 6 (A): -3.125 0.295 ----- -0.281 0.771 0.135 RESID 7 (S): -0.866 0.074 ----- -0.768 0.661 -0.384 RESID 8 (G): 0.226 ----- ----- 0.249 ----- -0.179 RESID 9 (P): ----- -0.046 ----- 0.886 -0.080 ----- RESID 10 (R): -3.857 -0.160 ----- 1.497 0.748 -0.071 RESID 11 (H): ----- 0.457 ----- -0.506 -0.204 ----- RESID 12 (L): 1.001 ----- ----- 0.697 1.411 0.237 RESID 13 (M): 3.473 -0.640 ----- -0.467 0.495 0.814 RESID 14 (D): 6.771 -0.604 ----- -0.815 0.349 -0.056 RESID 15 (P): ----- -0.239 ----- 0.516 -0.470 ----- RESID 16 (H): -0.245 -0.097 ----- -1.182 -0.591 0.177 RESID 17 (I): 3.527 -0.239 ----- -1.546 -0.932 -0.598 RESID 18 (F): 0.165 -0.168 ----- 1.130 0.084 -0.244 RESID 19 (T): -1.591 -0.403 ----- 0.021 -0.177 0.736 RESID 20 (S): -4.568 0.112 ----- -0.952 0.986 -0.552 RESID 21 (N): -2.278 0.218 ----- 2.038 3.429 -0.253 RESID 22 (F): 4.023 -0.318 ----- -0.096 -1.129 0.763 RESID 23 (N): -7.059 0.054 ----- 1.690 -1.038 -1.658 RESID 24 (N): 3.190 0.135 ----- -1.022 -0.022 -0.697 RESID 25 (G): -2.913 ----- ----- 0.350 ----- 0.638 RESID 26 (I): 4.944 -0.510 ----- 0.969 1.532 -0.857 RESID 27 (G): 4.056 ----- ----- 0.039 ----- -0.172 RESID 28 (R): -1.766 ----- ----- -1.889 ----- -1.993 RESID 29 (H): ----- ----- ----- 1.654 -0.492 0.368 RESID 30 (K): 0.463 0.145 ----- 1.113 1.944 0.263 RESID 31 (T): 6.268 0.580 ----- 0.157 ----- 1.307 RESID 32 (Y): -2.171 -0.139 ----- -0.064 2.039 -0.720 RESID 33 (L): 1.238 -0.208 ----- 0.744 1.801 0.828 RESID 34 (C): -2.220 0.172 ----- -1.115 0.162 0.596 RESID 35 (Y): -4.266 1.048 ----- -0.442 2.431 0.625 RESID 36 (E): -7.227 0.383 ----- 0.834 0.179 0.374 RESID 37 (V): -5.101 0.625 ----- -0.299 1.963 0.259 RESID 38 (E): -1.842 0.097 ----- -0.658 0.660 0.671 RESID 39 (R): 3.267 0.587 ----- 0.208 -0.988 0.869 RESID 40 (L): -1.343 0.194 ----- 0.178 -1.891 0.590 RESID 41 (D): -2.939 0.140 ----- 0.645 0.414 -0.124 RESID 42 (N): -1.470 0.065 ----- 0.805 -0.029 0.349 RESID 43 (G): 2.651 ----- ----- 0.113 ----- 0.199 RESID 44 (T): -5.486 0.330 ----- -1.623 2.176 -0.024 RESID 45 (S): -3.754 -0.428 ----- 0.639 0.350 0.380 RESID 46 (V): 3.362 -0.126 ----- 1.098 -1.012 0.669 RESID 47 (K): 0.468 -0.189 ----- 1.853 -0.128 0.345 RESID 48 (M): -0.074 0.587 ----- -1.183 -1.164 0.050 RESID 49 (D): 5.650 -0.148 ----- 0.732 -0.096 -0.184 RESID 50 (Q): -1.005 ----- ----- ----- ----- 0.830 RESID 51 (H): ----- 0.411 ----- -1.605 ----- -0.473 RESID 52 (R): -1.864 0.454 ----- 0.356 0.191 0.039 RESID 53 (G): 1.695 ----- ----- 0.461 ----- -0.035 RESID 54 (F): -2.784 0.254 ----- 0.462 2.125 0.650 RESID 55 (L): 0.078 0.185 ----- 0.311 0.265 0.467 RESID 56 (H): -0.918 0.253 ----- 0.142 -1.417 0.266 RESID 57 (N): -2.215 -0.110 ----- 1.386 -0.409 0.610 RESID 58 (Q): 6.357 0.470 ----- -2.279 2.871 0.506 RESID 59 (A): ----- -0.191 ----- 1.983 0.235 ----- RESID 60 (K): -3.785 -0.327 ----- -0.810 0.482 -0.143 RESID 61 (N): -2.075 -0.379 ----- 0.333 -2.767 0.403 RESID 62 (L): 1.500 -0.463 ----- 1.643 -0.700 0.149 RESID 63 (L): 1.045 0.100 ----- -0.461 -0.580 0.236 RESID 64 (C): -3.499 -0.396 ----- -0.643 -0.801 -0.932 RESID 65 (G): -1.005 ----- ----- 0.962 ----- -0.141 RESID 66 (F): 0.465 -0.738 ----- -2.093 0.740 0.433 RESID 67 (Y): 0.348 0.047 ----- 1.676 -2.187 0.197 RESID 69 (R): 2.127 ----- ----- 2.690 -1.313 0.366 RESID 70 (H): 8.930 0.329 ----- 0.612 1.780 0.935 RESID 71 (A): 2.771 -0.712 ----- 0.851 -0.943 -0.002 RESID 72 (E): 1.019 -0.716 ----- 1.762 -0.953 4.147 RESID 73 (L): -4.436 -0.546 ----- -1.673 -2.269 -1.354 RESID 74 (R): -1.826 ----- ----- -0.062 -0.849 0.087 RESID 75 (F): -0.018 -0.527 ----- 0.874 -0.967 0.199 RESID 76 (L): -0.115 -0.063 ----- 0.985 -2.849 -0.310 RESID 77 (D): -0.362 -0.207 ----- -0.234 -0.673 0.520 RESID 78 (L): 2.949 -0.159 ----- -0.773 0.434 0.011 RESID 79 (V): -1.685 -0.169 ----- 0.067 0.170 0.110 RESID 80 (P): ----- -0.401 ----- 1.081 -0.926 ----- RESID 81 (S): -1.861 0.046 ----- -0.031 0.552 0.181 RESID 82 (L): 1.130 -0.577 ----- 0.421 -2.460 0.223 RESID 83 (Q): -5.037 -0.196 ----- -0.241 0.483 -0.146 RESID 84 (L): -0.924 -0.396 ----- -0.768 -2.959 0.708 RESID 85 (D): 2.800 0.021 ----- -0.460 1.954 0.058 RESID 86 (P): ----- -0.022 ----- 0.174 -0.723 ----- RESID 87 (A): -1.208 0.337 ----- -1.833 0.675 0.597 RESID 88 (Q): 3.166 0.139 ----- -1.057 -0.810 0.215 RESID 89 (I): 0.460 0.110 ----- -0.503 -0.550 -0.347 RESID 90 (Y): -0.071 0.142 ----- -0.399 0.489 0.592 RESID 91 (R): -3.608 0.670 ----- -0.948 1.920 0.816 RESID 92 (V): 1.857 0.043 ----- -1.056 0.667 0.720 RESID 93 (T): -0.174 0.673 ----- -0.579 0.439 0.630 RESID 94 (W): -3.043 0.706 ----- -2.735 2.597 -0.054 RESID 95 (F): -0.509 0.631 ----- -0.494 -0.699 1.091 RESID 96 (I): 3.210 0.650 ----- -1.288 4.300 0.512 RESID 97 (S): 6.009 -1.324 ----- 1.864 -0.630 0.578 RESID 98 (W): -6.977 0.103 ----- -2.382 3.554 -1.309 RESID 99 (S): -3.746 ----- ----- 0.291 -1.562 0.322 RESID 100 (P): ----- ----- ----- -1.228 2.223 ----- RESID 101 (C): 6.097 ----- ----- -0.454 0.871 0.516 RESID 102 (F): -8.024 ----- ----- 3.978 -1.461 1.316 RESID 103 (S): -3.788 -0.502 ----- 1.440 -2.524 1.837 RESID 104 (W): -4.298 -0.953 ----- 0.597 -0.815 -0.560 RESID 105 (G): -2.303 ----- ----- -0.887 ----- -1.326 RESID 106 (C): -0.950 -0.706 ----- 5.524 2.406 -1.094 RESID 107 (A): -4.333 -0.224 ----- 1.778 0.322 0.186 RESID 108 (G): -3.745 ----- ----- -0.443 ----- 0.028 RESID 109 (E): 1.152 0.092 ----- -0.083 0.954 0.242 RESID 110 (V): 2.071 -0.011 ----- 0.345 -0.362 1.262 RESID 111 (R): 0.978 -0.045 ----- 0.526 -0.327 0.290 RESID 112 (A): -2.090 0.070 ----- 0.545 -0.049 -0.361 RESID 113 (F): -0.785 0.135 ----- 0.255 0.299 0.357 RESID 114 (L): -0.604 0.042 ----- -1.015 -1.150 0.892 RESID 115 (Q): 1.972 0.135 ----- 0.045 -0.093 0.028 RESID 116 (E): -1.603 -0.074 ----- -0.079 -0.263 -0.126 RESID 117 (N): 2.777 0.161 ----- 0.009 0.487 -0.567 RESID 118 (T): -4.018 0.451 ----- -0.339 0.008 0.522 RESID 119 (H): 5.575 -0.289 ----- 1.727 1.774 1.156 RESID 120 (V): 7.462 -0.444 ----- 2.618 -2.209 0.151 RESID 121 (R): 3.436 0.205 ----- -1.500 -1.805 0.547 RESID 122 (L): 1.454 0.335 ----- -0.598 2.584 0.722 RESID 123 (R): 1.534 0.071 ----- -0.280 0.553 0.820 RESID 124 (I): -0.258 0.258 ----- 0.184 0.878 0.408 RESID 125 (F): 0.070 -0.368 ----- 0.179 -1.210 1.224 RESID 126 (A): -3.214 0.681 ----- -1.494 0.492 0.549 RESID 127 (A): -2.041 0.189 ----- 2.001 -0.331 -0.139 RESID 128 (R): -9.560 ----- ----- -0.371 3.847 -1.182 RESID 129 (I): -2.659 0.251 ----- 0.040 0.751 0.230 RESID 130 (Y): 4.468 0.921 ----- -0.757 -2.901 0.831 RESID 131 (D): 1.971 -1.316 ----- 1.105 -4.162 -0.036 RESID 132 (Y): 1.258 -0.654 ----- 0.926 0.739 -2.194 RESID 133 (D): -3.949 ----- ----- 0.100 2.508 -0.390 RESID 134 (P): ----- -0.212 ----- -0.416 0.316 ----- RESID 135 (L): 1.206 0.820 ----- -2.646 -1.738 0.961 RESID 136 (Y): -1.577 0.191 ----- 0.437 0.322 0.374 RESID 137 (K): 3.115 ----- ----- 1.185 -1.049 0.041 RESID 138 (E): 3.573 ----- ----- 1.137 -1.573 0.919 RESID 139 (A): -3.573 -0.252 ----- 0.007 1.961 0.164 RESID 140 (L): -2.562 ----- ----- 0.299 -0.397 -0.486 RESID 141 (Q): -1.212 -0.308 ----- 0.599 -0.755 0.676 RESID 142 (M): 1.140 0.143 ----- 0.446 0.963 0.018 RESID 143 (L): 1.297 0.215 ----- 1.386 -0.661 0.077 RESID 144 (R): 1.299 0.524 ----- -0.302 -1.941 0.125 RESID 145 (D): 6.162 -0.133 ----- 1.421 -1.384 1.050 RESID 146 (A): -1.843 -0.036 ----- -0.203 -0.611 0.197 RESID 147 (G): -1.607 ----- ----- -0.157 ----- 0.016 RESID 148 (A): -0.698 0.162 ----- 0.396 -3.489 0.264 RESID 149 (Q): 1.651 -0.230 ----- 0.280 0.382 -0.130 RESID 150 (V): 4.176 -0.323 ----- 0.620 -0.285 0.237 RESID 151 (S): -0.881 0.312 ----- -0.109 -0.238 0.530 RESID 152 (I): 0.355 0.563 ----- -4.140 -3.103 0.020 RESID 153 (M): -3.384 -0.530 ----- 2.265 1.893 -0.021 RESID 154 (T): 0.196 0.370 ----- 0.996 1.370 1.652 RESID 155 (Y): -0.593 0.432 ----- 2.756 1.367 1.064 RESID 156 (D): -0.153 -0.045 ----- 1.621 1.369 -0.400 RESID 157 (E): -2.211 0.071 ----- 1.581 2.187 -0.378 RESID 158 (F): 4.366 -0.344 ----- 4.341 2.516 1.464 RESID 159 (K): -2.660 0.313 ----- -0.701 -0.202 1.650 RESID 160 (H): -2.557 -0.144 ----- 1.012 -1.752 -0.007 RESID 161 (C): -0.122 0.489 ----- 0.087 1.026 0.379 RESID 162 (W): 0.162 0.411 ----- -0.075 -0.608 -0.154 RESID 163 (D): -3.988 0.575 ----- 0.868 0.285 0.553 RESID 164 (T): -2.838 -0.157 ----- 0.535 1.304 0.180 RESID 165 (F): -5.158 0.028 ----- -1.042 1.826 0.182 RESID 166 (V): 1.280 -0.177 ----- 0.578 -3.613 -0.303 RESID 167 (D): -1.666 -0.751 ----- -1.660 -1.553 -0.369 RESID 168 (H): 2.302 0.239 ----- -1.289 2.765 -0.781 RESID 169 (Q): 4.988 -0.269 ----- 0.030 -0.741 0.472 RESID 170 (G): 10.261 ----- ----- 0.683 ----- 5.634 RESID 171 (C): 2.392 -0.225 ----- 1.316 -0.722 0.967 RESID 172 (P): ----- 0.062 ----- -1.553 0.203 ----- RESID 173 (F): -0.182 -0.543 ----- -1.476 -1.070 0.435 RESID 174 (Q): 5.799 0.075 ----- -1.156 0.346 0.441 RESID 175 (P): ----- -1.045 ----- 0.087 ----- ----- RESID 176 (W): -6.301 -0.187 ----- -0.020 -0.708 -1.496 RESID 177 (D): -0.111 -0.418 ----- 1.950 -0.738 0.292 RESID 178 (G): 1.202 ----- ----- 0.246 ----- 0.593 RESID 179 (L): -1.475 0.522 ----- 2.210 0.841 -0.988 RESID 180 (D): 1.791 0.071 ----- 1.027 1.154 0.291 RESID 181 (E): 2.010 -0.005 ----- 0.083 -0.536 0.231 RESID 182 (H): 0.511 0.464 ----- -0.543 -0.732 0.444 RESID 183 (S): 1.017 0.422 ----- 1.656 2.688 0.385 RESID 184 (Q): 1.341 0.207 ----- 0.334 0.425 0.677 RESID 185 (A): 1.230 0.170 ----- 0.469 0.108 0.178 RESID 186 (L): 0.929 0.364 ----- -0.009 1.124 0.354 RESID 187 (S): 3.205 -0.189 ----- 1.462 0.164 0.533 RESID 188 (G): 0.644 ----- ----- 0.298 ----- 0.805 RESID 189 (R): 0.623 0.163 ----- 0.428 0.274 0.263 RESID 190 (L): 0.296 0.123 ----- -0.003 -0.115 0.918 RESID 191 (R): 1.663 0.008 ----- 1.093 0.253 0.222 RESID 192 (A): -1.068 0.029 ----- 0.303 -0.569 -0.173 RESID 193 (I): 1.822 -0.304 ----- 1.931 0.730 0.217 RESID 194 (L): -2.094 -0.131 ----- 1.751 -1.053 0.653 RESID 195 (Q): 1.049 0.179 ----- 0.519 0.449 0.416 RESID 196 (N): -1.639 -0.094 ----- 0.567 1.043 -0.111 RESID 197 (Q): -1.095 -0.188 ----- 1.060 -0.452 0.722 RESID 198 (G): 0.025 ----- ----- 0.353 ----- -0.110 DATA CS_STAT_INFO N RMS: 3.232 ppm Count: 182 Average Difference: 0.038 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 193 Average Difference: -0.019 +/- 0.403 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: 1.257 ppm Count: 195 Average Difference: -0.217 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 178 Average Difference: -0.064 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 184 Average Difference: -0.249 +/- 0.800 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.327 0.047 RESID 2 (E): CA 56.348 56.348 56.431 -0.083 RESID 2 (E): CB 30.453 30.453 30.494 -0.041 RESID 3 (A): N 125.932 125.932 126.022 -0.090 RESID 3 (A): HA 4.350 4.350 4.387 -0.037 RESID 3 (A): CA 52.407 52.407 51.170 1.237 RESID 3 (A): CB 19.580 19.580 18.806 0.774 RESID 3 (A): H 8.526 8.526 8.263 0.263 RESID 4 (S): N 116.729 116.729 115.784 0.945 RESID 4 (S): HA 4.766 4.766 4.295 0.471 RESID 4 (S): CA 56.283 56.283 57.688 -1.405 RESID 4 (S): CB 63.278 63.278 62.469 0.809 RESID 4 (S): H 8.397 8.397 7.621 0.776 RESID 5 (P): HA 4.446 4.446 4.202 0.244 RESID 5 (P): CA 63.306 63.306 63.878 -0.572 RESID 5 (P): CB 32.097 32.097 31.309 0.788 RESID 6 (A): N 124.236 124.236 127.003 -2.767 RESID 6 (A): HA 4.333 4.333 4.124 0.209 RESID 6 (A): CA 52.563 52.563 53.007 -0.444 RESID 6 (A): CB 19.334 19.334 19.160 0.173 RESID 6 (A): H 8.411 8.411 8.697 -0.286 RESID 7 (S): N 114.497 114.497 113.241 1.256 RESID 7 (S): HA 4.475 4.475 4.197 0.278 RESID 7 (S): CA 58.258 58.258 59.488 -1.230 RESID 7 (S): CB 64.174 64.174 63.690 0.484 RESID 7 (S): H 8.195 8.195 8.083 0.112 RESID 8 (G): N 110.497 110.497 111.752 -1.255 RESID 8 (G): CA 44.846 44.846 44.989 -0.143 RESID 8 (G): H 8.226 8.226 8.252 -0.026 RESID 9 (P): HA 4.449 4.449 4.698 -0.249 RESID 9 (P): CA 63.434 63.434 62.774 0.660 RESID 9 (P): CB 32.193 32.193 31.155 1.038 RESID 10 (R): N 120.534 120.534 123.313 -2.779 RESID 10 (R): HA 4.341 4.341 4.482 -0.141 RESID 10 (R): CA 56.016 56.016 55.181 0.835 RESID 10 (R): CB 30.809 30.809 31.670 -0.861 RESID 10 (R): H 8.469 8.469 7.992 0.477 RESID 11 (H): HA 4.825 4.825 4.835 -0.010 RESID 11 (H): CA 55.461 55.461 54.657 0.804 RESID 11 (H): CB 30.191 30.191 29.485 0.706 RESID 12 (L): N 122.284 122.284 121.945 0.339 RESID 12 (L): CA 53.609 53.609 52.916 0.693 RESID 12 (L): CB 45.030 45.030 43.013 2.017 RESID 12 (L): H 8.250 8.250 8.066 0.184 RESID 13 (M): N 121.493 121.493 118.686 2.807 RESID 13 (M): HA 4.038 4.038 4.371 -0.333 RESID 13 (M): CA 54.449 54.449 55.078 -0.628 RESID 13 (M): CB 35.015 35.015 33.478 1.537 RESID 13 (M): H 8.955 8.955 8.074 0.881 RESID 14 (D): N 127.113 127.113 121.121 5.992 RESID 14 (D): HA 4.100 4.100 5.104 -1.004 RESID 14 (D): CA 52.456 52.456 52.117 0.339 RESID 14 (D): CB 42.510 42.510 40.421 2.089 RESID 14 (D): H 8.514 8.514 8.374 0.140 RESID 15 (P): HA 3.853 3.853 4.257 -0.404 RESID 15 (P): CA 66.654 66.654 66.896 -0.242 RESID 15 (P): CB 31.651 31.651 32.105 -0.454 RESID 16 (H): N 115.776 115.776 117.378 -1.602 RESID 16 (H): HA 4.278 4.278 4.488 -0.210 RESID 16 (H): CA 58.918 58.918 59.587 -0.669 RESID 16 (H): CB 29.208 29.208 29.331 -0.123 RESID 16 (H): H 8.591 8.591 8.677 -0.086 RESID 17 (I): N 122.675 122.675 119.049 3.626 RESID 17 (I): HA 3.484 3.484 3.289 0.195 RESID 17 (I): CA 63.226 63.226 64.840 -1.614 RESID 17 (I): CB 36.097 36.097 36.773 -0.675 RESID 17 (I): H 7.558 7.558 8.089 -0.531 RESID 18 (F): N 120.513 120.513 120.411 0.102 RESID 18 (F): HA 4.003 4.003 4.089 -0.086 RESID 18 (F): CA 62.804 62.804 62.030 0.774 RESID 18 (F): CB 39.640 39.640 39.532 0.108 RESID 18 (F): H 7.831 7.831 8.362 -0.531 RESID 19 (T): N 114.555 114.555 113.138 1.417 RESID 19 (T): HA 3.657 3.657 4.074 -0.417 RESID 19 (T): CA 66.485 66.485 65.934 0.551 RESID 19 (T): CB 68.345 68.345 68.767 -0.422 RESID 19 (T): H 9.036 9.036 8.381 0.655 RESID 20 (S): N 113.030 113.030 117.738 -4.708 RESID 20 (S): HA 4.062 4.062 4.194 -0.132 RESID 20 (S): CA 60.610 60.610 61.572 -0.961 RESID 20 (S): CB 63.843 63.843 62.980 0.862 RESID 20 (S): H 7.809 7.809 8.434 -0.625 RESID 21 (N): N 115.629 115.629 118.558 -2.929 RESID 21 (N): HA 4.411 4.411 4.333 0.078 RESID 21 (N): CA 56.989 56.989 55.215 1.774 RESID 21 (N): CB 41.580 41.580 38.283 3.297 RESID 21 (N): H 7.362 7.362 7.694 -0.332 RESID 22 (F): N 117.773 117.773 114.641 3.132 RESID 22 (F): HA 4.273 4.273 4.478 -0.205 RESID 22 (F): CA 56.460 56.460 57.106 -0.646 RESID 22 (F): CB 37.830 37.830 39.222 -1.392 RESID 22 (F): H 8.296 8.296 7.589 0.707 RESID 23 (N): N 115.026 115.026 121.228 -6.202 RESID 23 (N): HA 4.529 4.529 4.296 0.233 RESID 23 (N): CA 53.642 53.642 52.805 0.837 RESID 23 (N): CB 36.623 36.623 37.161 -0.538 RESID 23 (N): H 6.097 6.097 7.626 -1.529 RESID 24 (N): N 122.900 122.900 118.612 4.288 RESID 24 (N): HA 4.433 4.433 4.383 0.050 RESID 24 (N): CA 53.273 53.273 54.898 -1.625 RESID 24 (N): CB 37.892 37.892 37.872 0.020 RESID 24 (N): H 7.083 7.083 8.289 -1.206 RESID 25 (G): N 105.587 105.587 107.438 -1.851 RESID 25 (G): CA 44.865 44.865 45.653 -0.788 RESID 25 (G): H 8.520 8.520 8.225 0.295 RESID 26 (I): N 120.182 120.182 119.157 1.025 RESID 26 (I): HA 4.174 4.174 4.377 -0.203 RESID 26 (I): CA 60.443 60.443 58.764 1.679 RESID 26 (I): CB 40.515 40.515 41.479 -0.964 RESID 26 (I): H 6.944 6.944 8.019 -1.075 RESID 27 (G): N 111.665 111.665 107.672 3.993 RESID 27 (G): CA 45.319 45.319 44.861 0.458 RESID 27 (G): H 8.457 8.457 8.220 0.237 RESID 28 (R): N 117.565 117.565 120.984 -3.419 RESID 28 (R): CA 53.565 53.565 54.676 -1.111 RESID 28 (R): H 6.741 6.741 8.365 -1.624 RESID 29 (H): CA 58.003 58.003 55.934 2.070 RESID 29 (H): CB 29.044 29.044 28.493 0.551 RESID 29 (H): H 8.636 8.636 8.298 0.338 RESID 30 (K): N 119.344 119.344 121.709 -2.365 RESID 30 (K): HA 4.421 4.421 4.320 0.101 RESID 30 (K): CA 56.864 56.864 55.906 0.958 RESID 30 (K): CB 35.191 35.191 33.841 1.350 RESID 30 (K): H 7.870 7.870 7.141 0.729 RESID 31 (T): N 118.233 118.233 115.632 2.601 RESID 31 (T): HA 4.125 4.125 3.582 0.543 RESID 31 (T): CA 63.175 63.175 63.757 -0.582 RESID 31 (T): H 8.436 8.436 7.104 1.332 RESID 32 (Y): N 124.026 124.026 125.277 -1.251 RESID 32 (Y): HA 4.936 4.936 4.922 0.014 RESID 32 (Y): CA 57.501 57.501 57.784 -0.283 RESID 32 (Y): CB 44.404 44.404 42.182 2.222 RESID 32 (Y): H 8.244 8.244 8.684 -0.440 RESID 33 (L): N 125.428 125.428 124.718 0.710 RESID 33 (L): HA 5.079 5.079 5.306 -0.227 RESID 33 (L): CA 54.838 54.838 53.263 1.575 RESID 33 (L): CB 46.984 46.984 45.324 1.660 RESID 33 (L): H 9.232 9.232 8.759 0.473 RESID 34 (C): N 125.975 125.975 126.676 -0.701 RESID 34 (C): HA 5.006 5.006 5.192 -0.186 RESID 34 (C): CA 57.145 57.145 55.880 1.264 RESID 34 (C): CB 28.302 28.302 26.883 1.419 RESID 34 (C): H 9.640 9.640 9.103 0.537 RESID 35 (Y): N 121.183 121.183 122.787 -1.604 RESID 35 (Y): HA 6.488 6.488 5.589 0.899 RESID 35 (Y): CA 54.782 54.782 55.041 -0.259 RESID 35 (Y): CB 43.090 43.090 40.688 2.402 RESID 35 (Y): H 9.094 9.094 8.672 0.422 RESID 36 (E): N 115.538 115.538 121.896 -6.358 RESID 36 (E): HA 5.435 5.435 4.936 0.499 RESID 36 (E): CA 55.391 55.391 54.392 0.999 RESID 36 (E): CB 34.544 34.544 34.569 -0.025 RESID 36 (E): H 8.977 8.977 9.022 -0.045 RESID 37 (V): N 121.600 121.600 125.331 -3.731 RESID 37 (V): HA 5.159 5.159 4.596 0.563 RESID 37 (V): CA 62.048 62.048 62.275 -0.227 RESID 37 (V): CB 35.070 35.070 34.147 0.923 RESID 37 (V): H 9.271 9.271 8.903 0.368 RESID 38 (E): N 125.227 125.227 125.291 -0.064 RESID 38 (E): HA 5.218 5.218 5.186 0.032 RESID 38 (E): CA 54.252 54.252 54.142 0.110 RESID 38 (E): CB 34.927 34.927 34.308 0.619 RESID 38 (E): H 9.114 9.114 8.549 0.565 RESID 39 (R): N 124.872 124.872 123.006 1.866 RESID 39 (R): HA 5.365 5.365 4.155 1.210 RESID 39 (R): CA 55.247 55.247 54.761 0.486 RESID 39 (R): CB 32.565 32.565 32.678 -0.114 RESID 39 (R): H 9.215 9.215 8.621 0.594 RESID 40 (L): N 126.510 126.510 126.676 -0.166 RESID 40 (L): HA 4.753 4.753 4.321 0.432 RESID 40 (L): CA 54.323 54.323 54.969 -0.646 RESID 40 (L): CB 40.843 40.843 43.467 -2.624 RESID 40 (L): H 8.659 8.659 7.784 0.875 RESID 41 (D): N 124.410 124.410 126.468 -2.058 RESID 41 (D): HA 4.793 4.793 4.720 0.073 RESID 41 (D): CA 53.218 53.218 53.749 -0.531 RESID 41 (D): CB 41.733 41.733 42.614 -0.881 RESID 41 (D): H 8.575 8.575 8.216 0.359 RESID 42 (N): N 123.319 123.319 124.420 -1.101 RESID 42 (N): HA 4.420 4.420 4.405 0.015 RESID 42 (N): CA 54.173 54.173 53.331 0.842 RESID 42 (N): CB 37.847 37.847 38.045 -0.198 RESID 42 (N): H 9.048 9.048 8.744 0.304 RESID 43 (G): N 106.044 106.044 102.867 3.177 RESID 43 (G): CA 45.394 45.394 45.417 -0.023 RESID 43 (G): H 8.548 8.548 8.378 0.170 RESID 44 (T): N 115.893 115.893 120.963 -5.070 RESID 44 (T): HA 4.524 4.524 4.293 0.231 RESID 44 (T): CA 61.285 61.285 62.386 -1.101 RESID 44 (T): CB 70.572 70.572 68.925 1.647 RESID 44 (T): H 7.833 7.833 7.632 0.201 RESID 45 (S): N 119.589 119.589 123.342 -3.753 RESID 45 (S): HA 4.804 4.804 4.837 -0.033 RESID 45 (S): CA 58.080 58.080 57.880 0.200 RESID 45 (S): CB 64.265 64.265 64.121 0.145 RESID 45 (S): H 8.590 8.590 8.556 0.034 RESID 46 (V): N 125.827 125.827 122.493 3.334 RESID 46 (V): HA 4.293 4.293 4.227 0.066 RESID 46 (V): CA 61.843 61.843 60.712 1.131 RESID 46 (V): CB 33.517 33.517 32.438 1.079 RESID 46 (V): H 9.034 9.034 8.672 0.362 RESID 47 (K): N 126.528 126.528 128.525 -1.997 RESID 47 (K): HA 4.285 4.285 4.281 0.004 RESID 47 (K): CA 57.665 57.665 56.808 0.857 RESID 47 (K): CB 32.792 32.792 33.122 -0.330 RESID 47 (K): H 8.738 8.738 8.524 0.214 RESID 48 (M): N 122.645 122.645 126.026 -3.381 RESID 48 (M): HA 5.195 5.195 4.597 0.598 RESID 48 (M): CA 54.747 54.747 55.852 -1.105 RESID 48 (M): CB 32.379 32.379 33.952 -1.573 RESID 48 (M): H 8.334 8.334 8.260 0.074 RESID 49 (D): N 123.713 123.713 120.242 3.471 RESID 49 (D): HA 4.424 4.424 4.593 -0.169 RESID 49 (D): CA 56.610 56.610 56.744 -0.134 RESID 49 (D): CB 41.034 41.034 41.917 -0.883 RESID 49 (D): H 8.575 8.575 8.621 -0.046 RESID 50 (Q): N 117.540 117.540 118.108 -0.568 RESID 50 (Q): H 9.110 9.110 8.415 0.695 RESID 51 (H): HA 5.151 5.151 4.743 0.408 RESID 51 (H): CA 54.834 54.834 56.820 -1.986 RESID 51 (H): H 8.031 8.031 8.224 -0.193 RESID 52 (R): N 117.888 117.888 119.894 -2.006 RESID 52 (R): HA 5.237 5.237 4.415 0.822 RESID 52 (R): CA 55.055 55.055 54.732 0.323 RESID 52 (R): CB 33.054 33.054 31.807 1.247 RESID 52 (R): H 7.685 7.685 7.447 0.238 RESID 53 (G): N 108.573 108.573 104.871 3.702 RESID 53 (G): CA 45.708 45.708 45.021 0.687 RESID 53 (G): H 7.529 7.529 6.860 0.669 RESID 54 (F): N 113.146 113.146 115.702 -2.556 RESID 54 (F): HA 5.995 5.995 5.759 0.236 RESID 54 (F): CA 55.856 55.856 55.415 0.441 RESID 54 (F): CB 44.363 44.363 42.223 2.140 RESID 54 (F): H 8.287 8.287 7.545 0.742 RESID 55 (L): N 119.389 119.389 119.614 -0.225 RESID 55 (L): HA 4.695 4.695 4.239 0.456 RESID 55 (L): CA 53.712 53.712 52.920 0.792 RESID 55 (L): CB 46.628 46.628 45.805 0.823 RESID 55 (L): H 9.452 9.452 8.733 0.719 RESID 56 (H): N 114.176 114.176 115.144 -0.968 RESID 56 (H): HA 5.439 5.439 5.146 0.293 RESID 56 (H): CA 53.465 53.465 52.920 0.545 RESID 56 (H): CB 31.467 31.467 32.793 -1.326 RESID 56 (H): H 7.709 7.709 7.956 -0.247 RESID 57 (N): N 116.522 116.522 118.587 -2.065 RESID 57 (N): HA 4.415 4.415 4.505 -0.090 RESID 57 (N): CA 54.184 54.184 53.408 0.776 RESID 57 (N): CB 38.662 38.662 38.724 -0.062 RESID 57 (N): H 8.684 8.684 7.941 0.743 RESID 58 (Q): N 122.850 122.850 117.216 5.634 RESID 58 (Q): HA 4.389 4.389 3.704 0.685 RESID 58 (Q): CA 54.853 54.853 56.923 -2.071 RESID 58 (Q): CB 30.382 30.382 28.709 1.673 RESID 58 (Q): H 9.099 9.099 8.385 0.714 RESID 59 (A): HA 4.300 4.300 4.368 -0.068 RESID 59 (A): CA 52.504 52.504 52.950 -0.446 RESID 59 (A): CB 19.421 19.421 19.556 -0.135 RESID 60 (K): N 119.998 119.998 119.382 0.616 RESID 60 (K): HA 3.776 3.776 4.507 -0.731 RESID 60 (K): CA 56.301 56.301 56.738 -0.437 RESID 60 (K): CB 32.816 32.816 32.981 -0.165 RESID 60 (K): H 8.344 8.344 8.306 0.038 RESID 61 (N): N 119.688 119.688 118.116 1.572 RESID 61 (N): HA 4.455 4.455 4.936 -0.481 RESID 61 (N): CA 52.904 52.904 53.058 -0.154 RESID 61 (N): CB 38.537 38.537 38.252 0.285 RESID 61 (N): H 8.643 8.643 8.224 0.419 RESID 62 (L): N 124.761 124.761 117.136 7.625 RESID 62 (L): HA 3.934 3.934 4.343 -0.409 RESID 62 (L): CA 57.245 57.245 57.629 -0.384 RESID 62 (L): CB 40.943 40.943 41.772 -0.829 RESID 62 (L): H 8.873 8.873 7.723 1.150 RESID 63 (L): N 120.312 120.312 114.294 6.018 RESID 63 (L): HA 4.199 4.199 4.463 -0.264 RESID 63 (L): CA 57.077 57.077 56.774 0.303 RESID 63 (L): CB 41.257 41.257 41.414 -0.157 RESID 63 (L): H 8.145 8.145 7.737 0.408 RESID 64 (C): N 113.898 113.898 119.997 -6.099 RESID 64 (C): HA 4.171 4.171 4.522 -0.351 RESID 64 (C): CA 57.784 57.784 59.593 -1.809 RESID 64 (C): CB 28.718 28.718 27.267 1.451 RESID 64 (C): H 7.376 7.376 8.337 -0.961 RESID 65 (G): N 108.894 108.894 108.531 0.363 RESID 65 (G): CA 45.983 45.983 45.681 0.302 RESID 65 (G): H 7.789 7.789 7.700 0.089 RESID 66 (F): N 118.711 118.711 118.027 0.684 RESID 66 (F): HA 3.917 3.917 4.693 -0.776 RESID 66 (F): CA 55.940 55.940 56.361 -0.421 RESID 66 (F): CB 40.268 40.268 40.543 -0.275 RESID 66 (F): H 7.699 7.699 7.602 0.097 RESID 67 (Y): N 124.623 124.623 120.760 3.863 RESID 67 (Y): HA 4.300 4.300 4.241 0.059 RESID 67 (Y): CA 58.764 58.764 59.966 -1.202 RESID 67 (Y): CB 38.153 38.153 38.741 -0.588 RESID 67 (Y): H 8.568 8.568 7.877 0.691 RESID 69 (R): N 121.427 121.427 119.535 1.892 RESID 69 (R): CA 57.057 57.057 55.456 1.601 RESID 69 (R): CB 32.296 32.296 30.705 1.591 RESID 69 (R): H 8.313 8.313 7.867 0.446 RESID 70 (H): N 128.351 128.351 126.361 1.990 RESID 70 (H): HA 4.782 4.782 4.321 0.461 RESID 70 (H): CA 56.716 56.716 56.734 -0.018 RESID 70 (H): CB 31.776 31.776 31.041 0.735 RESID 70 (H): H 9.182 9.182 8.508 0.674 RESID 71 (A): N 125.649 125.649 130.300 -4.651 RESID 71 (A): HA 3.357 3.357 3.965 -0.608 RESID 71 (A): CA 55.782 55.782 54.604 1.178 RESID 71 (A): CB 18.010 18.010 18.707 -0.697 RESID 71 (A): H 8.968 8.968 8.821 0.147 RESID 72 (E): N 119.941 119.941 119.407 0.534 RESID 72 (E): HA 2.977 2.977 3.779 -0.802 RESID 72 (E): CA 60.956 60.956 59.569 1.387 RESID 72 (E): CB 28.006 28.006 29.261 -1.255 RESID 72 (E): H 12.692 12.692 8.497 4.195 RESID 73 (L): N 114.882 114.882 118.535 -3.653 RESID 73 (L): HA 3.585 3.585 3.968 -0.383 RESID 73 (L): CA 56.661 56.661 57.888 -1.227 RESID 73 (L): CB 39.245 39.245 41.515 -2.270 RESID 73 (L): H 6.637 6.637 7.681 -1.044 RESID 74 (R): N 117.799 117.799 118.620 -0.821 RESID 74 (R): CA 59.042 59.042 58.654 0.388 RESID 74 (R): CB 29.175 29.175 29.688 -0.513 RESID 74 (R): H 7.556 7.556 7.647 -0.091 RESID 75 (F): N 119.783 119.783 118.674 1.109 RESID 75 (F): HA 3.561 3.561 4.202 -0.641 RESID 75 (F): CA 61.674 61.674 59.598 2.076 RESID 75 (F): CB 38.038 38.038 39.055 -1.017 RESID 75 (F): H 8.233 8.233 8.093 0.140 RESID 76 (L): N 119.526 119.526 121.276 -1.750 RESID 76 (L): HA 3.558 3.558 3.641 -0.083 RESID 76 (L): CA 58.039 58.039 57.635 0.404 RESID 76 (L): CB 39.016 39.016 41.733 -2.717 RESID 76 (L): H 7.629 7.629 8.037 -0.408 RESID 77 (D): N 118.215 118.215 119.284 -1.069 RESID 77 (D): HA 4.158 4.158 4.307 -0.149 RESID 77 (D): CA 56.400 56.400 56.234 0.166 RESID 77 (D): CB 40.368 40.368 40.815 -0.447 RESID 77 (D): H 8.190 8.190 7.746 0.444 RESID 78 (L): N 117.496 117.496 119.468 -1.972 RESID 78 (L): HA 4.290 4.290 4.320 -0.030 RESID 78 (L): CA 54.985 54.985 55.569 -0.584 RESID 78 (L): CB 42.401 42.401 42.426 -0.025 RESID 78 (L): H 7.252 7.252 7.510 -0.258 RESID 79 (V): N 120.915 120.915 120.425 0.490 RESID 79 (V): HA 3.223 3.223 3.547 -0.324 RESID 79 (V): CA 68.528 68.528 68.339 0.189 RESID 79 (V): CB 29.120 29.120 29.694 -0.574 RESID 79 (V): H 7.179 7.179 6.734 0.445 RESID 80 (P): HA 3.975 3.975 4.336 -0.361 RESID 80 (P): CA 66.787 66.787 65.350 1.437 RESID 80 (P): CB 29.808 29.808 31.014 -1.206 RESID 81 (S): N 112.727 112.727 113.556 -0.829 RESID 81 (S): HA 4.314 4.314 4.328 -0.014 RESID 81 (S): CA 60.618 60.618 60.629 -0.011 RESID 81 (S): CB 63.450 63.450 62.505 0.945 RESID 81 (S): H 7.828 7.828 7.650 0.178 RESID 82 (L): N 120.918 120.918 120.766 0.152 RESID 82 (L): HA 3.874 3.874 4.617 -0.743 RESID 82 (L): CA 55.492 55.492 54.296 1.196 RESID 82 (L): CB 40.211 40.211 42.257 -2.046 RESID 82 (L): H 7.912 7.912 7.260 0.652 RESID 83 (Q): N 111.397 111.397 114.703 -3.306 RESID 83 (Q): HA 3.808 3.808 3.922 -0.114 RESID 83 (Q): CA 56.166 56.166 57.032 -0.866 RESID 83 (Q): CB 26.668 26.668 26.730 -0.062 RESID 83 (Q): H 7.458 7.458 7.541 -0.083 RESID 84 (L): N 118.520 118.520 120.168 -1.648 RESID 84 (L): HA 3.719 3.719 4.032 -0.313 RESID 84 (L): CA 54.742 54.742 56.360 -1.618 RESID 84 (L): CB 39.245 39.245 41.738 -2.493 RESID 84 (L): H 8.736 8.736 7.963 0.773 RESID 85 (D): N 126.187 126.187 125.298 0.889 RESID 85 (D): HA 4.883 4.883 4.881 0.002 RESID 85 (D): CA 51.346 51.346 51.475 -0.129 RESID 85 (D): CB 42.948 42.948 40.925 2.023 RESID 85 (D): H 8.415 8.415 8.187 0.228 RESID 86 (P): HA 3.928 3.928 3.373 0.555 RESID 86 (P): CA 63.638 63.638 63.712 -0.074 RESID 86 (P): CB 31.286 31.286 31.881 -0.595 RESID 87 (A): N 121.030 121.030 121.438 -0.408 RESID 87 (A): HA 4.418 4.418 4.049 0.369 RESID 87 (A): CA 52.172 52.172 53.858 -1.687 RESID 87 (A): CB 19.348 19.348 18.616 0.733 RESID 87 (A): H 8.504 8.504 7.644 0.860 RESID 88 (Q): N 119.601 119.601 117.739 1.862 RESID 88 (Q): HA 4.522 4.522 4.346 0.176 RESID 88 (Q): CA 53.434 53.434 55.965 -2.531 RESID 88 (Q): CB 30.049 30.049 30.312 -0.263 RESID 88 (Q): H 8.125 8.125 8.303 -0.178 RESID 89 (I): N 118.195 118.195 115.346 2.849 RESID 89 (I): HA 4.969 4.969 5.177 -0.208 RESID 89 (I): CA 59.541 59.541 59.960 -0.419 RESID 89 (I): CB 39.252 39.252 40.846 -1.593 RESID 89 (I): H 8.099 8.099 8.233 -0.134 RESID 90 (Y): N 122.421 122.421 121.323 1.098 RESID 90 (Y): HA 5.361 5.361 5.014 0.347 RESID 90 (Y): CA 56.040 56.040 57.597 -1.557 RESID 90 (Y): CB 42.826 42.826 43.608 -0.782 RESID 90 (Y): H 8.892 8.892 8.473 0.419 RESID 91 (R): N 121.043 121.043 123.956 -2.913 RESID 91 (R): HA 5.243 5.243 4.534 0.709 RESID 91 (R): CA 54.535 54.535 55.638 -1.103 RESID 91 (R): CB 33.132 33.132 31.268 1.864 RESID 91 (R): H 9.327 9.327 8.813 0.514 RESID 92 (V): N 132.287 132.287 128.777 3.510 RESID 92 (V): HA 4.924 4.924 4.872 0.052 RESID 92 (V): CA 60.905 60.905 62.038 -1.133 RESID 92 (V): CB 32.853 32.853 32.669 0.185 RESID 92 (V): H 9.668 9.668 8.242 1.426 RESID 93 (T): N 124.468 124.468 124.555 -0.087 RESID 93 (T): HA 5.264 5.264 4.789 0.475 RESID 93 (T): CA 61.616 61.616 61.888 -0.272 RESID 93 (T): CB 70.082 70.082 69.472 0.610 RESID 93 (T): H 9.381 9.381 8.960 0.421 RESID 94 (W): N 124.491 124.491 127.998 -3.507 RESID 94 (W): HA 5.666 5.666 5.019 0.647 RESID 94 (W): CA 52.205 52.205 54.936 -2.731 RESID 94 (W): CB 33.668 33.668 30.839 2.829 RESID 94 (W): H 9.071 9.071 9.274 -0.203 RESID 95 (F): N 122.179 122.179 122.724 -0.545 RESID 95 (F): HA 5.670 5.670 5.000 0.670 RESID 95 (F): CA 56.774 56.774 57.230 -0.456 RESID 95 (F): CB 39.449 39.449 40.554 -1.105 RESID 95 (F): H 9.578 9.578 8.780 0.798 RESID 96 (I): N 125.072 125.072 122.390 2.682 RESID 96 (I): HA 5.973 5.973 5.256 0.717 RESID 96 (I): CA 58.427 58.427 59.806 -1.379 RESID 96 (I): CB 45.073 45.073 40.819 4.255 RESID 96 (I): H 9.816 9.816 8.426 1.390 RESID 97 (S): N 124.020 124.020 117.967 6.053 RESID 97 (S): HA 3.623 3.623 4.729 -1.106 RESID 97 (S): CA 61.750 61.750 60.133 1.617 RESID 97 (S): CB 63.711 63.711 64.146 -0.435 RESID 97 (S): H 9.156 9.156 8.473 0.683 RESID 98 (W): N 114.829 114.829 122.641 -7.812 RESID 98 (W): HA 5.339 5.339 5.227 0.112 RESID 98 (W): CA 54.671 54.671 57.095 -2.424 RESID 98 (W): CB 34.751 34.751 32.114 2.637 RESID 98 (W): H 6.619 6.619 7.681 -1.062 RESID 99 (S): N 115.444 115.444 119.007 -3.563 RESID 99 (S): CA 58.045 58.045 57.628 0.417 RESID 99 (S): CB 61.927 61.927 62.770 -0.843 RESID 99 (S): H 8.590 8.590 8.266 0.324 RESID 100 (P): CA 61.925 61.925 63.473 -1.548 RESID 100 (P): CB 34.796 34.796 32.491 2.305 RESID 101 (C): N 121.768 121.768 114.158 7.610 RESID 101 (C): CA 58.659 58.659 58.110 0.549 RESID 101 (C): CB 30.189 30.189 29.255 0.934 RESID 101 (C): H 8.686 8.686 8.357 0.329 RESID 102 (F): N 115.031 115.031 122.717 -7.686 RESID 102 (F): CA 58.960 58.960 56.988 1.972 RESID 102 (F): CB 40.157 40.157 42.639 -2.482 RESID 102 (F): H 9.318 9.318 7.817 1.501 RESID 103 (S): N 119.552 119.552 122.865 -3.313 RESID 103 (S): HA 3.713 3.713 4.089 -0.376 RESID 103 (S): CA 63.368 63.368 61.421 1.947 RESID 103 (S): CB 60.539 60.539 62.843 -2.304 RESID 103 (S): H 10.858 10.858 8.534 2.324 RESID 104 (W): N 117.909 117.909 121.151 -3.242 RESID 104 (W): HA 3.776 3.776 4.889 -1.113 RESID 104 (W): CA 59.214 59.214 57.930 1.284 RESID 104 (W): CB 27.886 27.886 30.112 -2.226 RESID 104 (W): H 7.880 7.880 8.553 -0.673 RESID 105 (G): N 106.359 106.359 109.044 -2.685 RESID 105 (G): CA 46.081 46.081 47.082 -1.001 RESID 105 (G): H 7.468 7.468 8.916 -1.448 RESID 106 (C): N 120.359 120.359 121.338 -0.979 RESID 106 (C): HA 3.859 3.859 4.845 -0.986 RESID 106 (C): CA 67.102 67.102 61.913 5.189 RESID 106 (C): CB 28.718 28.718 26.120 2.598 RESID 106 (C): H 7.366 7.366 8.463 -1.097 RESID 107 (A): N 119.725 119.725 122.416 -2.691 RESID 107 (A): HA 3.865 3.865 4.042 -0.177 RESID 107 (A): CA 56.934 56.934 54.997 1.937 RESID 107 (A): CB 18.443 18.443 18.065 0.378 RESID 107 (A): H 8.719 8.719 8.719 -0.000 RESID 108 (G): N 103.829 103.829 107.566 -3.737 RESID 108 (G): CA 46.894 46.894 47.175 -0.281 RESID 108 (G): H 8.555 8.555 7.959 0.596 RESID 109 (E): N 123.162 123.162 122.383 0.779 RESID 109 (E): HA 4.266 4.266 4.173 0.093 RESID 109 (E): CA 59.292 59.292 59.354 -0.062 RESID 109 (E): CB 30.382 30.382 29.562 0.820 RESID 109 (E): H 8.023 8.023 7.807 0.216 RESID 110 (V): N 121.866 121.866 119.610 2.256 RESID 110 (V): HA 3.699 3.699 3.739 -0.040 RESID 110 (V): CA 67.043 67.043 66.361 0.682 RESID 110 (V): CB 31.006 31.006 31.569 -0.563 RESID 110 (V): H 8.942 8.942 7.921 1.021 RESID 111 (R): N 120.587 120.587 120.662 -0.075 RESID 111 (R): HA 3.786 3.786 3.743 0.043 RESID 111 (R): CA 60.081 60.081 59.950 0.131 RESID 111 (R): CB 29.175 29.175 29.968 -0.793 RESID 111 (R): H 8.653 8.653 8.125 0.528 RESID 112 (A): N 120.687 120.687 121.188 -0.501 RESID 112 (A): HA 4.134 4.134 4.010 0.124 RESID 112 (A): CA 55.418 55.418 55.035 0.383 RESID 112 (A): CB 17.991 17.991 18.068 -0.077 RESID 112 (A): H 7.875 7.875 7.911 -0.036 RESID 113 (F): N 118.950 118.950 119.729 -0.779 RESID 113 (F): HA 4.337 4.337 4.110 0.227 RESID 113 (F): CA 61.376 61.376 61.575 -0.199 RESID 113 (F): CB 39.387 39.387 39.159 0.228 RESID 113 (F): H 8.139 8.139 7.716 0.423 RESID 114 (L): N 120.595 120.595 120.722 -0.127 RESID 114 (L): HA 3.800 3.800 3.819 -0.019 RESID 114 (L): CA 57.133 57.133 58.358 -1.224 RESID 114 (L): CB 40.909 40.909 41.914 -1.005 RESID 114 (L): H 8.639 8.639 8.608 0.031 RESID 115 (Q): N 117.666 117.666 116.291 1.375 RESID 115 (Q): HA 4.023 4.023 3.943 0.080 RESID 115 (Q): CA 58.386 58.386 58.388 -0.002 RESID 115 (Q): CB 28.538 28.538 28.540 -0.002 RESID 115 (Q): H 8.167 8.167 8.361 -0.194 RESID 116 (E): N 115.380 115.380 116.295 -0.915 RESID 116 (E): HA 4.322 4.322 4.290 0.031 RESID 116 (E): CA 57.062 57.062 56.437 0.625 RESID 116 (E): CB 30.715 30.715 31.040 -0.325 RESID 116 (E): H 7.448 7.448 7.413 0.035 RESID 117 (N): N 119.831 119.831 117.872 1.959 RESID 117 (N): HA 5.065 5.065 5.026 0.039 RESID 117 (N): CA 52.185 52.185 52.464 -0.279 RESID 117 (N): CB 38.246 38.246 39.391 -1.145 RESID 117 (N): H 7.632 7.632 8.110 -0.478 RESID 118 (T): N 111.041 111.041 114.759 -3.718 RESID 118 (T): HA 4.317 4.317 4.083 0.234 RESID 118 (T): CA 64.081 64.081 63.652 0.429 RESID 118 (T): CB 68.767 68.767 68.381 0.386 RESID 118 (T): H 8.054 8.054 7.800 0.254 RESID 119 (H): N 120.403 120.403 116.801 3.602 RESID 119 (H): HA 4.289 4.289 4.485 -0.196 RESID 119 (H): CA 56.601 56.601 55.977 0.624 RESID 119 (H): CB 30.320 30.320 28.489 1.831 RESID 119 (H): H 9.248 9.248 8.277 0.971 RESID 120 (V): N 120.001 120.001 112.711 7.290 RESID 120 (V): HA 4.526 4.526 5.094 -0.568 RESID 120 (V): CA 61.890 61.890 58.777 3.113 RESID 120 (V): CB 32.995 32.995 34.653 -1.658 RESID 120 (V): H 7.379 7.379 7.135 0.244 RESID 121 (R): N 125.312 125.312 125.360 -0.048 RESID 121 (R): HA 4.810 4.810 4.458 0.352 RESID 121 (R): CA 53.067 53.067 54.243 -1.176 RESID 121 (R): CB 30.580 30.580 30.041 0.539 RESID 121 (R): H 8.775 8.775 8.187 0.588 RESID 122 (L): N 125.483 125.483 127.621 -2.138 RESID 122 (L): HA 5.160 5.160 4.506 0.654 RESID 122 (L): CA 53.301 53.301 53.656 -0.355 RESID 122 (L): CB 46.672 46.672 42.470 4.202 RESID 122 (L): H 9.345 9.345 8.241 1.104 RESID 123 (R): N 127.748 127.748 126.743 1.005 RESID 123 (R): HA 4.736 4.736 4.395 0.341 RESID 123 (R): CA 54.167 54.167 54.551 -0.384 RESID 123 (R): CB 32.812 32.812 32.160 0.652 RESID 123 (R): H 9.053 9.053 8.528 0.525 RESID 124 (I): N 123.665 123.665 123.883 -0.218 RESID 124 (I): HA 4.442 4.442 4.391 0.051 RESID 124 (I): CA 60.759 60.759 60.364 0.395 RESID 124 (I): CB 41.893 41.893 40.764 1.129 RESID 124 (I): H 9.019 9.019 8.643 0.376 RESID 125 (F): N 126.320 126.320 126.658 -0.338 RESID 125 (F): HA 5.165 5.165 5.430 -0.265 RESID 125 (F): CA 55.914 55.914 55.582 0.332 RESID 125 (F): CB 40.819 40.819 40.263 0.556 RESID 125 (F): H 9.359 9.359 8.111 1.248 RESID 126 (A): N 124.526 124.526 127.601 -3.075 RESID 126 (A): HA 5.816 5.816 4.905 0.911 RESID 126 (A): CA 48.870 48.870 51.223 -2.353 RESID 126 (A): CB 20.334 20.334 18.976 1.358 RESID 126 (A): H 9.091 9.091 8.416 0.675 RESID 127 (A): N 126.272 126.272 128.619 -2.347 RESID 127 (A): HA 4.751 4.751 4.505 0.246 RESID 127 (A): CA 55.468 55.468 53.771 1.697 RESID 127 (A): CB 19.605 19.605 19.788 -0.183 RESID 127 (A): H 9.049 9.049 9.254 -0.205 RESID 128 (R): N 108.570 108.570 117.769 -9.199 RESID 128 (R): CA 54.414 54.414 54.453 -0.039 RESID 128 (R): CB 37.206 37.206 33.338 3.868 RESID 128 (R): H 6.741 6.741 7.987 -1.246 RESID 129 (I): N 121.285 121.285 122.064 -0.779 RESID 129 (I): HA 4.291 4.291 4.386 -0.095 RESID 129 (I): CA 60.867 60.867 60.342 0.525 RESID 129 (I): CB 38.829 38.829 39.227 -0.398 RESID 129 (I): H 8.340 8.340 8.258 0.082 RESID 130 (Y): N 130.143 130.143 124.067 6.076 RESID 130 (Y): HA 5.335 5.335 4.499 0.836 RESID 130 (Y): CA 56.926 56.926 58.238 -1.312 RESID 130 (Y): CB 38.163 38.163 42.192 -4.029 RESID 130 (Y): H 8.870 8.870 9.243 -0.373 RESID 131 (D): N 123.662 123.662 121.967 1.695 RESID 131 (D): HA 3.667 3.667 5.014 -1.347 RESID 131 (D): CA 54.713 54.713 54.021 0.692 RESID 131 (D): CB 38.901 38.901 43.031 -4.130 RESID 131 (D): H 8.123 8.123 8.729 -0.606 RESID 132 (Y): N 116.852 116.852 121.175 -4.323 RESID 132 (Y): HA 3.915 3.915 4.768 -0.853 RESID 132 (Y): CA 59.468 59.468 59.109 0.359 RESID 132 (Y): CB 39.037 39.037 39.652 -0.615 RESID 132 (Y): H 6.448 6.448 8.920 -2.472 RESID 133 (D): N 116.930 116.930 117.814 -0.884 RESID 133 (D): CA 50.165 50.165 51.227 -1.062 RESID 133 (D): CB 42.782 42.782 40.822 1.960 RESID 133 (D): H 7.005 7.005 7.701 -0.696 RESID 134 (P): HA 4.103 4.103 4.683 -0.580 RESID 134 (P): CA 63.701 63.701 63.768 -0.067 RESID 134 (P): CB 32.090 32.090 31.929 0.161 RESID 135 (L): N 120.252 120.252 121.627 -1.375 RESID 135 (L): HA 4.698 4.698 4.020 0.678 RESID 135 (L): CA 54.381 54.381 57.356 -2.975 RESID 135 (L): CB 39.744 39.744 41.660 -1.916 RESID 135 (L): H 8.456 8.456 8.014 0.442 RESID 136 (Y): N 117.432 117.432 117.275 0.157 RESID 136 (Y): HA 4.061 4.061 4.103 -0.042 RESID 136 (Y): CA 61.058 61.058 59.380 1.678 RESID 136 (Y): CB 37.580 37.580 37.033 0.547 RESID 136 (Y): H 8.028 8.028 7.923 0.105 RESID 137 (K): N 122.000 122.000 119.591 2.409 RESID 137 (K): CA 60.299 60.299 59.242 1.056 RESID 137 (K): CB 30.798 30.798 31.897 -1.099 RESID 137 (K): H 7.503 7.503 7.596 -0.093 RESID 138 (E): N 121.833 121.833 118.883 2.950 RESID 138 (E): CA 59.841 59.841 58.695 1.146 RESID 138 (E): CB 27.469 27.469 29.252 -1.783 RESID 138 (E): H 8.752 8.752 7.702 1.050 RESID 139 (A): N 119.592 119.592 123.081 -3.489 RESID 139 (A): HA 3.846 3.846 4.077 -0.231 RESID 139 (A): CA 55.140 55.140 55.024 0.116 RESID 139 (A): CB 20.255 20.255 18.416 1.839 RESID 139 (A): H 7.682 7.682 7.771 -0.089 RESID 140 (L): N 116.268 116.268 119.328 -3.060 RESID 140 (L): CA 58.193 58.193 58.072 0.121 RESID 140 (L): CB 41.095 41.095 41.659 -0.564 RESID 140 (L): H 7.175 7.175 7.589 -0.414 RESID 141 (Q): N 117.550 117.550 117.867 -0.317 RESID 141 (Q): HA 3.719 3.719 3.885 -0.166 RESID 141 (Q): CA 59.051 59.051 58.794 0.257 RESID 141 (Q): CB 27.594 27.594 28.225 -0.631 RESID 141 (Q): H 8.322 8.322 7.674 0.648 RESID 142 (M): N 118.520 118.520 118.939 -0.419 RESID 142 (M): HA 4.135 4.135 4.032 0.103 RESID 142 (M): CA 59.051 59.051 58.641 0.410 RESID 142 (M): CB 33.170 33.170 32.323 0.847 RESID 142 (M): H 8.241 8.241 7.827 0.414 RESID 143 (L): N 118.659 118.659 117.542 1.117 RESID 143 (L): HA 4.292 4.292 4.141 0.151 RESID 143 (L): CA 58.115 58.115 57.377 0.738 RESID 143 (L): CB 41.377 41.377 42.154 -0.777 RESID 143 (L): H 7.932 7.932 7.431 0.501 RESID 144 (R): N 121.294 121.294 121.128 0.166 RESID 144 (R): HA 4.426 4.426 3.941 0.485 RESID 144 (R): CA 58.989 58.989 59.099 -0.110 RESID 144 (R): CB 28.108 28.108 29.382 -1.274 RESID 144 (R): H 7.968 7.968 8.193 -0.225 RESID 145 (D): N 122.553 122.553 118.658 3.895 RESID 145 (D): HA 4.429 4.429 4.518 -0.089 RESID 145 (D): CA 56.578 56.578 55.851 0.727 RESID 145 (D): CB 39.590 39.590 40.240 -0.650 RESID 145 (D): H 8.868 8.868 7.893 0.975 RESID 146 (A): N 120.102 120.102 120.487 -0.385 RESID 146 (A): HA 4.418 4.418 4.327 0.091 RESID 146 (A): CA 52.034 52.034 52.764 -0.730 RESID 146 (A): CB 19.295 19.295 19.437 -0.142 RESID 146 (A): H 7.737 7.737 7.871 -0.134 RESID 147 (G): N 105.039 105.039 105.979 -0.940 RESID 147 (G): CA 44.864 44.864 44.883 -0.019 RESID 147 (G): H 7.966 7.966 7.554 0.412 RESID 148 (A): N 124.181 124.181 124.277 -0.096 RESID 148 (A): HA 4.689 4.689 4.058 0.631 RESID 148 (A): CA 51.459 51.459 52.480 -1.021 RESID 148 (A): CB 18.479 18.479 19.493 -1.014 RESID 148 (A): H 8.051 8.051 7.804 0.247 RESID 149 (Q): N 122.185 122.185 119.048 3.137 RESID 149 (Q): HA 4.439 4.439 4.542 -0.103 RESID 149 (Q): CA 54.955 54.955 54.916 0.039 RESID 149 (Q): CB 29.421 29.421 31.041 -1.620 RESID 149 (Q): H 7.953 7.953 7.833 0.120 RESID 150 (V): N 127.399 127.399 121.259 6.140 RESID 150 (V): HA 4.752 4.752 4.897 -0.145 RESID 150 (V): CA 61.439 61.439 60.044 1.395 RESID 150 (V): CB 33.178 33.178 31.910 1.268 RESID 150 (V): H 8.658 8.658 8.456 0.202 RESID 151 (S): N 120.616 120.616 121.204 -0.588 RESID 151 (S): HA 5.179 5.179 4.778 0.401 RESID 151 (S): CA 56.981 56.981 57.360 -0.379 RESID 151 (S): CB 66.538 66.538 65.714 0.824 RESID 151 (S): H 8.737 8.737 8.120 0.617 RESID 152 (I): N 123.180 123.180 122.655 0.525 RESID 152 (I): HA 5.147 5.147 4.561 0.586 RESID 152 (I): CA 56.518 56.518 60.556 -4.038 RESID 152 (I): CB 37.080 37.080 38.756 -1.676 RESID 152 (I): H 8.672 8.672 8.473 0.199 RESID 153 (M): N 123.477 123.477 128.432 -4.955 RESID 153 (M): HA 3.886 3.886 4.401 -0.515 RESID 153 (M): CA 59.053 59.053 56.325 2.728 RESID 153 (M): CB 34.793 34.793 33.115 1.678 RESID 153 (M): H 8.314 8.314 8.440 -0.126 RESID 154 (T): N 117.621 117.621 115.527 2.094 RESID 154 (T): HA 4.951 4.951 4.643 0.308 RESID 154 (T): CA 60.436 60.436 59.854 0.582 RESID 154 (T): CB 72.370 72.370 71.414 0.956 RESID 154 (T): H 9.630 9.630 8.072 1.558 RESID 155 (Y): N 121.751 121.751 125.082 -3.331 RESID 155 (Y): HA 4.099 4.099 4.115 -0.016 RESID 155 (Y): CA 64.439 64.439 62.764 1.675 RESID 155 (Y): CB 39.286 39.286 38.423 0.863 RESID 155 (Y): H 9.769 9.769 9.092 0.677 RESID 156 (D): N 115.555 115.555 117.173 -1.618 RESID 156 (D): HA 4.108 4.108 3.943 0.165 RESID 156 (D): CA 58.260 58.260 57.748 0.512 RESID 156 (D): CB 40.618 40.618 40.373 0.245 RESID 156 (D): H 8.230 8.230 8.630 -0.400 RESID 157 (E): N 117.678 117.678 119.644 -1.966 RESID 157 (E): HA 3.870 3.870 4.133 -0.263 RESID 157 (E): CA 60.507 60.507 58.934 1.573 RESID 157 (E): CB 31.048 31.048 29.125 1.923 RESID 157 (E): H 7.470 7.470 7.656 -0.186 RESID 158 (F): N 119.869 119.869 120.073 -0.204 RESID 158 (F): HA 3.829 3.829 4.066 -0.237 RESID 158 (F): CA 62.776 62.776 61.447 1.329 RESID 158 (F): CB 39.907 39.907 39.052 0.855 RESID 158 (F): H 8.077 8.077 8.529 -0.452 RESID 159 (K): N 118.859 118.859 120.063 -1.204 RESID 159 (K): HA 3.917 3.917 3.940 -0.023 RESID 159 (K): CA 59.231 59.231 59.853 -0.622 RESID 159 (K): CB 31.963 31.963 32.491 -0.528 RESID 159 (K): H 8.273 8.273 7.579 0.694 RESID 160 (H): N 115.889 115.889 118.899 -3.010 RESID 160 (H): HA 4.159 4.159 4.277 -0.118 RESID 160 (H): CA 59.981 59.981 59.230 0.751 RESID 160 (H): CB 27.930 27.930 29.503 -1.573 RESID 160 (H): H 7.695 7.695 7.790 -0.095 RESID 161 (C): N 118.188 118.188 117.943 0.245 RESID 161 (C): HA 3.789 3.789 3.107 0.682 RESID 161 (C): CA 63.794 63.794 62.478 1.316 RESID 161 (C): CB 27.886 27.886 26.357 1.529 RESID 161 (C): H 7.885 7.885 7.814 0.071 RESID 162 (W): N 122.741 122.741 121.683 1.058 RESID 162 (W): HA 3.764 3.764 3.362 0.402 RESID 162 (W): CA 59.717 59.717 59.385 0.332 RESID 162 (W): CB 28.593 28.593 28.718 -0.126 RESID 162 (W): H 8.040 8.040 7.447 0.593 RESID 163 (D): N 113.796 113.796 120.177 -6.381 RESID 163 (D): HA 4.126 4.126 3.335 0.791 RESID 163 (D): CA 56.929 56.929 55.784 1.145 RESID 163 (D): CB 40.535 40.535 39.910 0.625 RESID 163 (D): H 8.319 8.319 7.773 0.546 RESID 164 (T): N 112.008 112.008 115.500 -3.492 RESID 164 (T): HA 3.803 3.803 3.877 -0.074 RESID 164 (T): CA 65.164 65.164 65.114 0.050 RESID 164 (T): CB 70.171 70.171 69.023 1.148 RESID 164 (T): H 7.494 7.494 7.934 -0.440 RESID 165 (F): N 115.079 115.079 117.259 -2.180 RESID 165 (F): HA 4.535 4.535 4.548 -0.013 RESID 165 (F): CA 57.969 57.969 57.235 0.734 RESID 165 (F): CB 40.368 40.368 40.387 -0.019 RESID 165 (F): H 8.235 8.235 7.266 0.969 RESID 166 (V): N 118.432 118.432 119.995 -1.563 RESID 166 (V): HA 4.025 4.025 4.411 -0.386 RESID 166 (V): CA 61.001 61.001 60.215 0.786 RESID 166 (V): CB 31.355 31.355 35.486 -4.131 RESID 166 (V): H 6.838 6.838 6.849 -0.011 RESID 167 (D): N 126.263 126.263 127.418 -1.155 RESID 167 (D): HA 3.848 3.848 4.521 -0.673 RESID 167 (D): CA 51.630 51.630 54.488 -2.858 RESID 167 (D): CB 38.080 38.080 39.179 -1.099 RESID 167 (D): H 8.498 8.498 8.492 0.006 RESID 168 (H): N 119.890 119.890 116.467 3.423 RESID 168 (H): HA 4.346 4.346 4.224 0.122 RESID 168 (H): CA 56.575 56.575 56.972 -0.397 RESID 168 (H): CB 32.462 32.462 29.389 3.073 RESID 168 (H): H 6.977 6.977 7.779 -0.802 RESID 169 (Q): N 119.254 119.254 114.054 5.200 RESID 169 (Q): HA 3.723 3.723 4.027 -0.304 RESID 169 (Q): CA 56.770 56.770 56.825 -0.056 RESID 169 (Q): CB 26.521 26.521 27.682 -1.161 RESID 169 (Q): H 9.126 9.126 8.668 0.458 RESID 170 (G): N 111.911 111.911 102.015 9.896 RESID 170 (G): CA 44.824 44.824 44.105 0.720 RESID 170 (G): H 11.556 11.556 6.029 5.527 RESID 171 (C): N 123.390 123.390 120.953 2.437 RESID 171 (C): HA 4.716 4.716 4.967 -0.251 RESID 171 (C): CA 57.785 57.785 56.356 1.429 RESID 171 (C): CB 27.904 27.904 29.914 -2.010 RESID 171 (C): H 8.044 8.044 7.339 0.705 RESID 172 (P): HA 4.618 4.618 4.767 -0.149 RESID 172 (P): CA 61.858 61.858 62.664 -0.806 RESID 172 (P): CB 32.529 32.529 32.352 0.177 RESID 173 (F): N 121.101 121.101 124.091 -2.990 RESID 173 (F): HA 2.656 2.656 4.057 -1.401 RESID 173 (F): CA 57.541 57.541 56.508 1.033 RESID 173 (F): CB 38.746 38.746 38.723 0.023 RESID 173 (F): H 8.842 8.842 7.951 0.891 RESID 174 (Q): N 129.493 129.493 126.041 3.452 RESID 174 (Q): HA 4.317 4.317 4.233 0.084 RESID 174 (Q): CA 50.795 50.795 51.956 -1.161 RESID 174 (Q): CB 29.097 29.097 28.031 1.066 RESID 174 (Q): H 7.250 7.250 7.753 -0.502 RESID 175 (P): HA 2.914 2.914 3.749 -0.835 RESID 175 (P): CA 62.423 62.423 62.418 0.005 RESID 176 (W): N 118.133 118.133 123.721 -5.588 RESID 176 (W): HA 4.633 4.633 4.754 -0.121 RESID 176 (W): CA 55.162 55.162 54.497 0.665 RESID 176 (W): CB 28.889 28.889 29.222 -0.333 RESID 176 (W): H 5.591 5.591 6.632 -1.041 RESID 177 (D): N 121.814 121.814 122.323 -0.509 RESID 177 (D): HA 4.397 4.397 4.687 -0.290 RESID 177 (D): CA 56.172 56.172 55.013 1.159 RESID 177 (D): CB 40.675 40.675 40.595 0.080 RESID 177 (D): H 8.848 8.848 8.538 0.310 RESID 178 (G): N 111.875 111.875 111.668 0.207 RESID 178 (G): CA 45.666 45.666 45.287 0.379 RESID 178 (G): H 8.987 8.987 8.225 0.762 RESID 179 (L): N 121.470 121.470 123.057 -1.587 RESID 179 (L): HA 4.488 4.488 4.303 0.185 RESID 179 (L): CA 60.782 60.782 58.284 2.498 RESID 179 (L): CB 42.229 42.229 41.884 0.345 RESID 179 (L): H 7.148 7.148 7.868 -0.720 RESID 180 (D): N 119.476 119.476 117.854 1.622 RESID 180 (D): HA 4.492 4.492 4.391 0.101 RESID 180 (D): CA 57.939 57.939 57.027 0.912 RESID 180 (D): CB 40.713 40.713 39.896 0.817 RESID 180 (D): H 8.874 8.874 8.886 -0.012 RESID 181 (E): N 122.379 122.379 121.824 0.555 RESID 181 (E): HA 4.012 4.012 3.917 0.095 RESID 181 (E): CA 59.969 59.969 59.946 0.024 RESID 181 (E): CB 28.926 28.926 29.253 -0.327 RESID 181 (E): H 8.712 8.712 8.347 0.365 RESID 182 (H): N 118.572 118.572 117.970 0.602 RESID 182 (H): HA 4.754 4.754 4.370 0.384 RESID 182 (H): CA 59.029 59.029 59.772 -0.743 RESID 182 (H): CB 28.848 28.848 29.776 -0.928 RESID 182 (H): H 8.854 8.854 8.786 0.068 RESID 183 (S): N 116.329 116.329 115.475 0.854 RESID 183 (S): HA 4.554 4.554 4.236 0.318 RESID 183 (S): CA 63.604 63.604 62.172 1.432 RESID 183 (S): CB 65.216 65.216 62.455 2.761 RESID 183 (S): H 8.665 8.665 8.123 0.542 RESID 184 (Q): N 122.215 122.215 121.237 0.978 RESID 184 (Q): HA 4.247 4.247 4.067 0.180 RESID 184 (Q): CA 58.960 58.960 58.950 0.010 RESID 184 (Q): CB 28.935 28.935 28.698 0.237 RESID 184 (Q): H 8.714 8.714 8.365 0.349 RESID 185 (A): N 124.432 124.432 123.247 1.185 RESID 185 (A): HA 4.284 4.284 4.035 0.249 RESID 185 (A): CA 55.469 55.469 55.125 0.344 RESID 185 (A): CB 18.374 18.374 18.079 0.295 RESID 185 (A): H 8.258 8.258 7.712 0.546 RESID 186 (L): N 119.941 119.941 118.483 1.458 RESID 186 (L): HA 4.212 4.212 3.858 0.354 RESID 186 (L): CA 58.216 58.216 58.041 0.174 RESID 186 (L): CB 42.764 42.764 41.474 1.290 RESID 186 (L): H 8.953 8.953 8.473 0.480 RESID 187 (S): N 116.987 116.987 114.712 2.275 RESID 187 (S): HA 4.039 4.039 4.121 -0.082 RESID 187 (S): CA 63.302 63.302 62.523 0.779 RESID 187 (S): CB 62.760 62.760 62.801 -0.041 RESID 187 (S): H 8.935 8.935 8.705 0.230 RESID 188 (G): N 110.215 110.215 109.615 0.600 RESID 188 (G): CA 47.154 47.154 46.936 0.218 RESID 188 (G): H 8.228 8.228 8.216 0.012 RESID 189 (R): N 122.994 122.994 121.963 1.031 RESID 189 (R): HA 4.237 4.237 3.975 0.262 RESID 189 (R): CA 59.559 59.559 59.203 0.356 RESID 189 (R): CB 30.395 30.395 29.770 0.625 RESID 189 (R): H 7.838 7.838 7.653 0.185 RESID 190 (L): N 119.765 119.765 120.459 -0.694 RESID 190 (L): HA 4.238 4.238 4.101 0.137 RESID 190 (L): CA 58.219 58.219 57.483 0.736 RESID 190 (L): CB 41.242 41.242 41.099 0.143 RESID 190 (L): H 8.791 8.791 7.935 0.856 RESID 191 (R): N 118.427 118.427 117.939 0.488 RESID 191 (R): HA 4.043 4.043 3.920 0.123 RESID 191 (R): CA 59.782 59.782 59.652 0.130 RESID 191 (R): CB 30.191 30.191 30.129 0.062 RESID 191 (R): H 8.305 8.305 8.707 -0.402 RESID 192 (A): N 119.414 119.414 120.445 -1.031 RESID 192 (A): HA 4.217 4.217 4.288 -0.071 RESID 192 (A): CA 54.716 54.716 54.294 0.422 RESID 192 (A): CB 18.165 18.165 18.572 -0.407 RESID 192 (A): H 7.414 7.414 7.697 -0.283 RESID 193 (I): N 118.949 118.949 120.466 -1.517 RESID 193 (I): HA 3.770 3.770 3.784 -0.014 RESID 193 (I): CA 64.838 64.838 64.167 0.671 RESID 193 (I): CB 39.446 39.446 38.283 1.163 RESID 193 (I): H 7.896 7.896 7.657 0.239 RESID 194 (L): N 116.435 116.435 117.242 -0.807 RESID 194 (L): HA 4.273 4.273 4.186 0.087 RESID 194 (L): CA 55.713 55.713 54.857 0.856 RESID 194 (L): CB 40.471 40.471 41.559 -1.088 RESID 194 (L): H 8.296 8.296 7.925 0.371 RESID 195 (Q): N 118.580 118.580 116.475 2.105 RESID 195 (Q): HA 4.335 4.335 3.914 0.420 RESID 195 (Q): CA 56.417 56.417 56.536 -0.119 RESID 195 (Q): CB 28.598 28.598 26.444 2.154 RESID 195 (Q): H 7.921 7.921 7.280 0.641 RESID 196 (N): N 118.941 118.941 118.286 0.655 RESID 196 (N): HA 4.702 4.702 4.307 0.395 RESID 196 (N): CA 53.450 53.450 54.196 -0.746 RESID 196 (N): CB 38.825 38.825 38.172 0.652 RESID 196 (N): H 8.078 8.078 8.773 -0.695 RESID 197 (Q): N 120.984 120.984 115.913 5.071 RESID 197 (Q): HA 4.356 4.356 4.119 0.237 RESID 197 (Q): CA 56.166 56.166 56.517 -0.351 RESID 197 (Q): CB 29.496 29.496 29.373 0.123 RESID 197 (Q): H 8.526 8.526 7.652 0.874 RESID 198 (G): N 109.565 109.565 110.968 -1.403 RESID 198 (G): CA 45.384 45.384 45.328 0.056 RESID 198 (G): H 8.467 8.467 8.750 -0.283 N HA C CA CB H RESID 3 (A): -0.090 -0.037 ----- 1.237 0.774 0.263 RESID 4 (S): 0.945 0.471 ----- -1.405 0.809 0.776 RESID 5 (P): ----- 0.244 ----- -0.572 0.788 ----- RESID 6 (A): -2.767 0.209 ----- -0.444 0.173 -0.286 RESID 7 (S): 1.256 0.278 ----- -1.230 0.484 0.112 RESID 8 (G): -1.255 ----- ----- -0.143 ----- -0.026 RESID 9 (P): ----- -0.249 ----- 0.660 1.038 ----- RESID 10 (R): -2.779 -0.141 ----- 0.835 -0.861 0.477 RESID 11 (H): ----- -0.010 ----- 0.804 0.706 ----- RESID 12 (L): 0.339 ----- ----- 0.693 2.017 0.184 RESID 13 (M): 2.807 -0.333 ----- -0.628 1.537 0.881 RESID 14 (D): 5.992 -1.004 ----- 0.339 2.089 0.140 RESID 15 (P): ----- -0.404 ----- -0.242 -0.454 ----- RESID 16 (H): -1.602 -0.210 ----- -0.669 -0.123 -0.086 RESID 17 (I): 3.626 0.195 ----- -1.614 -0.675 -0.531 RESID 18 (F): 0.102 -0.086 ----- 0.774 0.108 -0.531 RESID 19 (T): 1.417 -0.417 ----- 0.551 -0.422 0.655 RESID 20 (S): -4.708 -0.132 ----- -0.961 0.862 -0.625 RESID 21 (N): -2.929 0.078 ----- 1.774 3.297 -0.332 RESID 22 (F): 3.132 -0.205 ----- -0.646 -1.392 0.707 RESID 23 (N): -6.202 0.233 ----- 0.837 -0.538 -1.529 RESID 24 (N): 4.288 0.050 ----- -1.625 0.020 -1.206 RESID 25 (G): -1.851 ----- ----- -0.788 ----- 0.295 RESID 26 (I): 1.025 -0.203 ----- 1.679 -0.964 -1.075 RESID 27 (G): 3.993 ----- ----- 0.458 ----- 0.237 RESID 28 (R): -3.419 ----- ----- -1.111 ----- -1.624 RESID 29 (H): ----- ----- ----- 2.070 0.551 0.338 RESID 30 (K): -2.365 0.101 ----- 0.958 1.350 0.729 RESID 31 (T): 2.601 0.543 ----- -0.582 ----- 1.332 RESID 32 (Y): -1.251 0.014 ----- -0.283 2.222 -0.440 RESID 33 (L): 0.710 -0.227 ----- 1.575 1.660 0.473 RESID 34 (C): -0.701 -0.186 ----- 1.264 1.419 0.537 RESID 35 (Y): -1.604 0.899 ----- -0.259 2.402 0.422 RESID 36 (E): -6.358 0.499 ----- 0.999 -0.025 -0.045 RESID 37 (V): -3.731 0.563 ----- -0.227 0.923 0.368 RESID 38 (E): -0.064 0.032 ----- 0.110 0.619 0.565 RESID 39 (R): 1.866 1.210 ----- 0.486 -0.114 0.594 RESID 40 (L): -0.166 0.432 ----- -0.646 -2.624 0.875 RESID 41 (D): -2.058 0.073 ----- -0.531 -0.881 0.359 RESID 42 (N): -1.101 0.015 ----- 0.842 -0.198 0.304 RESID 43 (G): 3.177 ----- ----- -0.023 ----- 0.170 RESID 44 (T): -5.070 0.231 ----- -1.101 1.647 0.201 RESID 45 (S): -3.753 -0.033 ----- 0.200 0.145 0.034 RESID 46 (V): 3.334 0.066 ----- 1.131 1.079 0.362 RESID 47 (K): -1.997 0.004 ----- 0.857 -0.330 0.214 RESID 48 (M): -3.381 0.598 ----- -1.105 -1.573 0.074 RESID 49 (D): 3.471 -0.169 ----- -0.134 -0.883 -0.046 RESID 50 (Q): -0.568 ----- ----- ----- ----- 0.695 RESID 51 (H): ----- 0.408 ----- -1.986 ----- -0.193 RESID 52 (R): -2.006 0.822 ----- 0.323 1.247 0.238 RESID 53 (G): 3.702 ----- ----- 0.687 ----- 0.669 RESID 54 (F): -2.556 0.236 ----- 0.441 2.140 0.742 RESID 55 (L): -0.225 0.456 ----- 0.792 0.823 0.719 RESID 56 (H): -0.968 0.293 ----- 0.545 -1.326 -0.247 RESID 57 (N): -2.065 -0.090 ----- 0.776 -0.062 0.743 RESID 58 (Q): 5.634 0.685 ----- -2.071 1.673 0.714 RESID 59 (A): ----- -0.068 ----- -0.446 -0.135 ----- RESID 60 (K): 0.616 -0.731 ----- -0.437 -0.165 0.038 RESID 61 (N): 1.572 -0.481 ----- -0.154 0.285 0.419 RESID 62 (L): 7.625 -0.409 ----- -0.384 -0.829 1.150 RESID 63 (L): 6.018 -0.264 ----- 0.303 -0.157 0.408 RESID 64 (C): -6.099 -0.351 ----- -1.809 1.451 -0.961 RESID 65 (G): 0.363 ----- ----- 0.302 ----- 0.089 RESID 66 (F): 0.684 -0.776 ----- -0.421 -0.275 0.097 RESID 67 (Y): 3.863 0.059 ----- -1.202 -0.588 0.691 RESID 69 (R): 1.892 ----- ----- 1.601 1.591 0.446 RESID 70 (H): 1.990 0.461 ----- -0.018 0.735 0.674 RESID 71 (A): -4.651 -0.608 ----- 1.178 -0.697 0.147 RESID 72 (E): 0.534 -0.802 ----- 1.387 -1.255 4.195 RESID 73 (L): -3.653 -0.383 ----- -1.227 -2.270 -1.044 RESID 74 (R): -0.821 ----- ----- 0.388 -0.513 -0.091 RESID 75 (F): 1.109 -0.641 ----- 2.076 -1.017 0.140 RESID 76 (L): -1.750 -0.083 ----- 0.404 -2.717 -0.408 RESID 77 (D): -1.069 -0.149 ----- 0.166 -0.447 0.444 RESID 78 (L): -1.972 -0.030 ----- -0.584 -0.025 -0.258 RESID 79 (V): 0.490 -0.324 ----- 0.189 -0.574 0.445 RESID 80 (P): ----- -0.361 ----- 1.437 -1.206 ----- RESID 81 (S): -0.829 -0.014 ----- -0.011 0.945 0.178 RESID 82 (L): 0.152 -0.743 ----- 1.196 -2.046 0.652 RESID 83 (Q): -3.306 -0.114 ----- -0.866 -0.062 -0.083 RESID 84 (L): -1.648 -0.313 ----- -1.618 -2.493 0.773 RESID 85 (D): 0.889 0.002 ----- -0.129 2.023 0.228 RESID 86 (P): ----- 0.555 ----- -0.074 -0.595 ----- RESID 87 (A): -0.408 0.369 ----- -1.687 0.733 0.860 RESID 88 (Q): 1.862 0.176 ----- -2.531 -0.263 -0.178 RESID 89 (I): 2.849 -0.208 ----- -0.419 -1.593 -0.134 RESID 90 (Y): 1.098 0.347 ----- -1.557 -0.782 0.419 RESID 91 (R): -2.913 0.709 ----- -1.103 1.864 0.514 RESID 92 (V): 3.510 0.052 ----- -1.133 0.185 1.426 RESID 93 (T): -0.087 0.475 ----- -0.272 0.610 0.421 RESID 94 (W): -3.507 0.647 ----- -2.731 2.829 -0.203 RESID 95 (F): -0.545 0.670 ----- -0.456 -1.105 0.798 RESID 96 (I): 2.682 0.717 ----- -1.379 4.255 1.390 RESID 97 (S): 6.053 -1.106 ----- 1.617 -0.435 0.683 RESID 98 (W): -7.812 0.112 ----- -2.424 2.637 -1.062 RESID 99 (S): -3.563 ----- ----- 0.417 -0.843 0.324 RESID 100 (P): ----- ----- ----- -1.548 2.305 ----- RESID 101 (C): 7.610 ----- ----- 0.549 0.934 0.329 RESID 102 (F): -7.686 ----- ----- 1.972 -2.482 1.501 RESID 103 (S): -3.313 -0.376 ----- 1.947 -2.304 2.324 RESID 104 (W): -3.242 -1.113 ----- 1.284 -2.226 -0.673 RESID 105 (G): -2.685 ----- ----- -1.001 ----- -1.448 RESID 106 (C): -0.979 -0.986 ----- 5.189 2.598 -1.097 RESID 107 (A): -2.691 -0.177 ----- 1.937 0.378 -0.000 RESID 108 (G): -3.737 ----- ----- -0.281 ----- 0.596 RESID 109 (E): 0.779 0.093 ----- -0.062 0.820 0.216 RESID 110 (V): 2.256 -0.040 ----- 0.682 -0.563 1.021 RESID 111 (R): -0.075 0.043 ----- 0.131 -0.793 0.528 RESID 112 (A): -0.501 0.124 ----- 0.383 -0.077 -0.036 RESID 113 (F): -0.779 0.227 ----- -0.199 0.228 0.423 RESID 114 (L): -0.127 -0.019 ----- -1.224 -1.005 0.031 RESID 115 (Q): 1.375 0.080 ----- -0.002 -0.002 -0.194 RESID 116 (E): -0.915 0.031 ----- 0.625 -0.325 0.035 RESID 117 (N): 1.959 0.039 ----- -0.279 -1.145 -0.478 RESID 118 (T): -3.718 0.234 ----- 0.429 0.386 0.254 RESID 119 (H): 3.602 -0.196 ----- 0.624 1.831 0.971 RESID 120 (V): 7.290 -0.568 ----- 3.113 -1.658 0.244 RESID 121 (R): -0.048 0.352 ----- -1.176 0.539 0.588 RESID 122 (L): -2.138 0.654 ----- -0.355 4.202 1.104 RESID 123 (R): 1.005 0.341 ----- -0.384 0.652 0.525 RESID 124 (I): -0.218 0.051 ----- 0.395 1.129 0.376 RESID 125 (F): -0.338 -0.265 ----- 0.332 0.556 1.248 RESID 126 (A): -3.075 0.911 ----- -2.353 1.358 0.675 RESID 127 (A): -2.347 0.246 ----- 1.697 -0.183 -0.205 RESID 128 (R): -9.199 ----- ----- -0.039 3.868 -1.246 RESID 129 (I): -0.779 -0.095 ----- 0.525 -0.398 0.082 RESID 130 (Y): 6.076 0.836 ----- -1.312 -4.029 -0.373 RESID 131 (D): 1.695 -1.347 ----- 0.692 -4.130 -0.606 RESID 132 (Y): -4.323 -0.853 ----- 0.359 -0.615 -2.472 RESID 133 (D): -0.884 ----- ----- -1.062 1.960 -0.696 RESID 134 (P): ----- -0.580 ----- -0.067 0.161 ----- RESID 135 (L): -1.375 0.678 ----- -2.975 -1.916 0.442 RESID 136 (Y): 0.157 -0.042 ----- 1.678 0.547 0.105 RESID 137 (K): 2.409 ----- ----- 1.056 -1.099 -0.093 RESID 138 (E): 2.950 ----- ----- 1.146 -1.783 1.050 RESID 139 (A): -3.489 -0.231 ----- 0.116 1.839 -0.089 RESID 140 (L): -3.060 ----- ----- 0.121 -0.564 -0.414 RESID 141 (Q): -0.317 -0.166 ----- 0.257 -0.631 0.648 RESID 142 (M): -0.419 0.103 ----- 0.410 0.847 0.414 RESID 143 (L): 1.117 0.151 ----- 0.738 -0.777 0.501 RESID 144 (R): 0.166 0.485 ----- -0.110 -1.274 -0.225 RESID 145 (D): 3.895 -0.089 ----- 0.727 -0.650 0.975 RESID 146 (A): -0.385 0.091 ----- -0.730 -0.142 -0.134 RESID 147 (G): -0.940 ----- ----- -0.019 ----- 0.412 RESID 148 (A): -0.096 0.631 ----- -1.021 -1.014 0.247 RESID 149 (Q): 3.137 -0.103 ----- 0.039 -1.620 0.120 RESID 150 (V): 6.140 -0.145 ----- 1.395 1.268 0.202 RESID 151 (S): -0.588 0.401 ----- -0.379 0.824 0.617 RESID 152 (I): 0.525 0.586 ----- -4.038 -1.676 0.199 RESID 153 (M): -4.955 -0.515 ----- 2.728 1.678 -0.126 RESID 154 (T): 2.094 0.308 ----- 0.582 0.956 1.558 RESID 155 (Y): -3.331 -0.016 ----- 1.675 0.863 0.677 RESID 156 (D): -1.618 0.165 ----- 0.512 0.245 -0.400 RESID 157 (E): -1.966 -0.263 ----- 1.573 1.923 -0.186 RESID 158 (F): -0.204 -0.237 ----- 1.329 0.855 -0.452 RESID 159 (K): -1.204 -0.023 ----- -0.622 -0.528 0.694 RESID 160 (H): -3.010 -0.118 ----- 0.751 -1.573 -0.095 RESID 161 (C): 0.245 0.682 ----- 1.316 1.529 0.071 RESID 162 (W): 1.058 0.402 ----- 0.332 -0.126 0.593 RESID 163 (D): -6.381 0.791 ----- 1.145 0.625 0.546 RESID 164 (T): -3.492 -0.074 ----- 0.050 1.148 -0.440 RESID 165 (F): -2.180 -0.013 ----- 0.734 -0.019 0.969 RESID 166 (V): -1.563 -0.386 ----- 0.786 -4.131 -0.011 RESID 167 (D): -1.155 -0.673 ----- -2.858 -1.099 0.006 RESID 168 (H): 3.423 0.122 ----- -0.397 3.073 -0.802 RESID 169 (Q): 5.200 -0.304 ----- -0.056 -1.161 0.458 RESID 170 (G): 9.896 ----- ----- 0.720 ----- 5.527 RESID 171 (C): 2.437 -0.251 ----- 1.429 -2.010 0.705 RESID 172 (P): ----- -0.149 ----- -0.806 0.177 ----- RESID 173 (F): -2.990 -1.401 ----- 1.033 0.023 0.891 RESID 174 (Q): 3.452 0.084 ----- -1.161 1.066 -0.502 RESID 175 (P): ----- -0.835 ----- 0.005 ----- ----- RESID 176 (W): -5.588 -0.121 ----- 0.665 -0.333 -1.041 RESID 177 (D): -0.509 -0.290 ----- 1.159 0.080 0.310 RESID 178 (G): 0.207 ----- ----- 0.379 ----- 0.762 RESID 179 (L): -1.587 0.185 ----- 2.498 0.345 -0.720 RESID 180 (D): 1.622 0.101 ----- 0.912 0.817 -0.012 RESID 181 (E): 0.555 0.095 ----- 0.024 -0.327 0.365 RESID 182 (H): 0.602 0.384 ----- -0.743 -0.928 0.068 RESID 183 (S): 0.854 0.318 ----- 1.432 2.761 0.542 RESID 184 (Q): 0.978 0.180 ----- 0.010 0.237 0.349 RESID 185 (A): 1.185 0.249 ----- 0.344 0.295 0.546 RESID 186 (L): 1.458 0.354 ----- 0.174 1.290 0.480 RESID 187 (S): 2.275 -0.082 ----- 0.779 -0.041 0.230 RESID 188 (G): 0.600 ----- ----- 0.218 ----- 0.012 RESID 189 (R): 1.031 0.262 ----- 0.356 0.625 0.185 RESID 190 (L): -0.694 0.137 ----- 0.736 0.143 0.856 RESID 191 (R): 0.488 0.123 ----- 0.130 0.062 -0.402 RESID 192 (A): -1.031 -0.071 ----- 0.422 -0.407 -0.283 RESID 193 (I): -1.517 -0.014 ----- 0.671 1.163 0.239 RESID 194 (L): -0.807 0.087 ----- 0.856 -1.088 0.371 RESID 195 (Q): 2.105 0.420 ----- -0.119 2.154 0.641 RESID 196 (N): 0.655 0.395 ----- -0.746 0.652 -0.695 RESID 197 (Q): 5.071 0.237 ----- -0.351 0.123 0.874 RESID 198 (G): -1.403 ----- ----- 0.056 ----- -0.283 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 182 Average Difference: 0.137 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 193 Average Difference: -0.043 +/- 0.430 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: 1.168 ppm Count: 195 Average Difference: -0.112 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 178 Average Difference: -0.132 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 184 Average Difference: -0.237 +/- 0.803 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.951 -0.577 RESID 2 (E): CA 56.348 56.348 55.523 0.825 RESID 2 (E): CB 30.453 30.453 30.705 -0.252 RESID 3 (A): N 125.932 125.932 123.222 2.710 RESID 3 (A): HA 4.350 4.350 4.346 0.004 RESID 3 (A): CA 52.407 52.407 53.728 -1.321 RESID 3 (A): CB 19.580 19.580 19.015 0.565 RESID 3 (A): H 8.526 8.526 8.698 -0.172 RESID 4 (S): N 116.729 116.729 115.408 1.321 RESID 4 (S): HA 4.766 4.766 4.543 0.223 RESID 4 (S): CA 56.283 56.283 56.908 -0.625 RESID 4 (S): CB 63.278 63.278 63.668 -0.390 RESID 4 (S): H 8.397 8.397 8.369 0.028 RESID 5 (P): HA 4.446 4.446 4.318 0.128 RESID 5 (P): CA 63.306 63.306 62.945 0.361 RESID 5 (P): CB 32.097 32.097 32.290 -0.193 RESID 6 (A): N 124.236 124.236 124.235 0.001 RESID 6 (A): HA 4.333 4.333 4.501 -0.168 RESID 6 (A): CA 52.563 52.563 52.111 0.452 RESID 6 (A): CB 19.334 19.334 18.017 1.317 RESID 6 (A): H 8.411 8.411 8.342 0.069 RESID 7 (S): N 114.497 114.497 115.170 -0.673 RESID 7 (S): HA 4.475 4.475 4.449 0.026 RESID 7 (S): CA 58.258 58.258 57.924 0.334 RESID 7 (S): CB 64.174 64.174 63.670 0.504 RESID 7 (S): H 8.195 8.195 7.779 0.416 RESID 8 (G): N 110.497 110.497 113.062 -2.565 RESID 8 (G): CA 44.846 44.846 44.955 -0.109 RESID 8 (G): H 8.226 8.226 8.426 -0.200 RESID 9 (P): HA 4.449 4.449 4.543 -0.094 RESID 9 (P): CA 63.434 63.434 62.156 1.278 RESID 9 (P): CB 32.193 32.193 32.745 -0.552 RESID 10 (R): N 120.534 120.534 120.284 0.250 RESID 10 (R): HA 4.341 4.341 4.216 0.125 RESID 10 (R): CA 56.016 56.016 56.602 -0.586 RESID 10 (R): CB 30.809 30.809 29.990 0.819 RESID 10 (R): H 8.469 8.469 8.358 0.111 RESID 11 (H): HA 4.825 4.825 4.555 0.270 RESID 11 (H): CA 55.461 55.461 55.684 -0.223 RESID 11 (H): CB 30.191 30.191 30.376 -0.185 RESID 12 (L): N 122.284 122.284 126.265 -3.981 RESID 12 (L): CA 53.609 53.609 53.551 0.058 RESID 12 (L): CB 45.030 45.030 44.334 0.696 RESID 12 (L): H 8.250 8.250 8.525 -0.275 RESID 13 (M): N 121.493 121.493 119.075 2.418 RESID 13 (M): HA 4.038 4.038 4.131 -0.093 RESID 13 (M): CA 54.449 54.449 56.106 -1.657 RESID 13 (M): CB 35.015 35.015 33.057 1.958 RESID 13 (M): H 8.955 8.955 7.759 1.196 RESID 14 (D): N 127.113 127.113 122.652 4.461 RESID 14 (D): HA 4.100 4.100 5.041 -0.941 RESID 14 (D): CA 52.456 52.456 52.519 -0.063 RESID 14 (D): CB 42.510 42.510 40.273 2.237 RESID 14 (D): H 8.514 8.514 8.516 -0.002 RESID 15 (P): HA 3.853 3.853 4.042 -0.189 RESID 15 (P): CA 66.654 66.654 66.404 0.250 RESID 15 (P): CB 31.651 31.651 31.774 -0.123 RESID 16 (H): N 115.776 115.776 115.354 0.422 RESID 16 (H): HA 4.278 4.278 4.458 -0.180 RESID 16 (H): CA 58.918 58.918 58.882 0.036 RESID 16 (H): CB 29.208 29.208 28.335 0.872 RESID 16 (H): H 8.591 8.591 7.560 1.031 RESID 17 (I): N 122.675 122.675 120.970 1.705 RESID 17 (I): HA 3.484 3.484 3.680 -0.196 RESID 17 (I): CA 63.226 63.226 65.013 -1.787 RESID 17 (I): CB 36.097 36.097 36.894 -0.797 RESID 17 (I): H 7.558 7.558 7.868 -0.310 RESID 18 (F): N 120.513 120.513 119.641 0.872 RESID 18 (F): HA 4.003 4.003 4.044 -0.041 RESID 18 (F): CA 62.804 62.804 61.838 0.966 RESID 18 (F): CB 39.640 39.640 39.194 0.446 RESID 18 (F): H 7.831 7.831 8.357 -0.526 RESID 19 (T): N 114.555 114.555 114.830 -0.275 RESID 19 (T): HA 3.657 3.657 4.250 -0.593 RESID 19 (T): CA 66.485 66.485 66.403 0.082 RESID 19 (T): CB 68.345 68.345 68.809 -0.464 RESID 19 (T): H 9.036 9.036 8.475 0.561 RESID 20 (S): N 113.030 113.030 118.449 -5.419 RESID 20 (S): HA 4.062 4.062 4.076 -0.014 RESID 20 (S): CA 60.610 60.610 61.218 -0.608 RESID 20 (S): CB 63.843 63.843 62.778 1.065 RESID 20 (S): H 7.809 7.809 8.834 -1.025 RESID 21 (N): N 115.629 115.629 118.023 -2.394 RESID 21 (N): HA 4.411 4.411 4.480 -0.069 RESID 21 (N): CA 56.989 56.989 54.474 2.515 RESID 21 (N): CB 41.580 41.580 38.581 2.999 RESID 21 (N): H 7.362 7.362 8.020 -0.658 RESID 22 (F): N 117.773 117.773 114.976 2.797 RESID 22 (F): HA 4.273 4.273 4.636 -0.363 RESID 22 (F): CA 56.460 56.460 56.864 -0.404 RESID 22 (F): CB 37.830 37.830 39.979 -2.149 RESID 22 (F): H 8.296 8.296 7.930 0.366 RESID 23 (N): N 115.026 115.026 120.093 -5.067 RESID 23 (N): HA 4.529 4.529 4.742 -0.213 RESID 23 (N): CA 53.642 53.642 52.829 0.813 RESID 23 (N): CB 36.623 36.623 38.841 -2.218 RESID 23 (N): H 6.097 6.097 7.682 -1.585 RESID 24 (N): N 122.900 122.900 124.375 -1.475 RESID 24 (N): HA 4.433 4.433 4.542 -0.109 RESID 24 (N): CA 53.273 53.273 54.388 -1.115 RESID 24 (N): CB 37.892 37.892 39.167 -1.275 RESID 24 (N): H 7.083 7.083 8.443 -1.360 RESID 25 (G): N 105.587 105.587 109.420 -3.833 RESID 25 (G): CA 44.865 44.865 45.922 -1.057 RESID 25 (G): H 8.520 8.520 8.774 -0.254 RESID 26 (I): N 120.182 120.182 118.333 1.849 RESID 26 (I): HA 4.174 4.174 4.512 -0.338 RESID 26 (I): CA 60.443 60.443 59.241 1.202 RESID 26 (I): CB 40.515 40.515 40.134 0.381 RESID 26 (I): H 6.944 6.944 7.476 -0.532 RESID 27 (G): N 111.665 111.665 108.532 3.133 RESID 27 (G): CA 45.319 45.319 45.323 -0.004 RESID 27 (G): H 8.457 8.457 8.539 -0.082 RESID 28 (R): N 117.565 117.565 119.904 -2.339 RESID 28 (R): CA 53.565 53.565 55.278 -1.713 RESID 28 (R): H 6.741 6.741 8.091 -1.350 RESID 29 (H): CA 58.003 58.003 55.285 2.718 RESID 29 (H): CB 29.044 29.044 27.896 1.148 RESID 29 (H): H 8.636 8.636 8.321 0.315 RESID 30 (K): N 119.344 119.344 122.694 -3.350 RESID 30 (K): HA 4.421 4.421 4.433 -0.012 RESID 30 (K): CA 56.864 56.864 55.727 1.137 RESID 30 (K): CB 35.191 35.191 33.551 1.640 RESID 30 (K): H 7.870 7.870 7.384 0.486 RESID 31 (T): N 118.233 118.233 115.292 2.941 RESID 31 (T): HA 4.125 4.125 3.590 0.535 RESID 31 (T): CA 63.175 63.175 63.371 -0.196 RESID 31 (T): H 8.436 8.436 7.098 1.338 RESID 32 (Y): N 124.026 124.026 126.291 -2.265 RESID 32 (Y): HA 4.936 4.936 4.616 0.320 RESID 32 (Y): CA 57.501 57.501 57.924 -0.423 RESID 32 (Y): CB 44.404 44.404 42.627 1.777 RESID 32 (Y): H 8.244 8.244 8.725 -0.481 RESID 33 (L): N 125.428 125.428 123.924 1.504 RESID 33 (L): HA 5.079 5.079 5.477 -0.398 RESID 33 (L): CA 54.838 54.838 53.282 1.556 RESID 33 (L): CB 46.984 46.984 45.481 1.503 RESID 33 (L): H 9.232 9.232 8.914 0.318 RESID 34 (C): N 125.975 125.975 125.642 0.333 RESID 34 (C): HA 5.006 5.006 4.856 0.150 RESID 34 (C): CA 57.145 57.145 56.809 0.336 RESID 34 (C): CB 28.302 28.302 27.530 0.772 RESID 34 (C): H 9.640 9.640 8.776 0.864 RESID 35 (Y): N 121.183 121.183 122.787 -1.604 RESID 35 (Y): HA 6.488 6.488 5.634 0.854 RESID 35 (Y): CA 54.782 54.782 54.917 -0.135 RESID 35 (Y): CB 43.090 43.090 40.636 2.454 RESID 35 (Y): H 9.094 9.094 8.511 0.583 RESID 36 (E): N 115.538 115.538 122.557 -7.019 RESID 36 (E): HA 5.435 5.435 4.991 0.444 RESID 36 (E): CA 55.391 55.391 54.206 1.185 RESID 36 (E): CB 34.544 34.544 34.668 -0.124 RESID 36 (E): H 8.977 8.977 8.881 0.096 RESID 37 (V): N 121.600 121.600 125.017 -3.417 RESID 37 (V): HA 5.159 5.159 4.557 0.602 RESID 37 (V): CA 62.048 62.048 61.952 0.096 RESID 37 (V): CB 35.070 35.070 34.379 0.691 RESID 37 (V): H 9.271 9.271 8.919 0.352 RESID 38 (E): N 125.227 125.227 125.268 -0.041 RESID 38 (E): HA 5.218 5.218 5.102 0.116 RESID 38 (E): CA 54.252 54.252 54.836 -0.584 RESID 38 (E): CB 34.927 34.927 33.230 1.698 RESID 38 (E): H 9.114 9.114 8.525 0.589 RESID 39 (R): N 124.872 124.872 126.098 -1.226 RESID 39 (R): HA 5.365 5.365 4.319 1.046 RESID 39 (R): CA 55.247 55.247 54.973 0.274 RESID 39 (R): CB 32.565 32.565 32.130 0.435 RESID 39 (R): H 9.215 9.215 8.296 0.919 RESID 40 (L): N 126.510 126.510 125.904 0.606 RESID 40 (L): HA 4.753 4.753 4.354 0.399 RESID 40 (L): CA 54.323 54.323 54.840 -0.517 RESID 40 (L): CB 40.843 40.843 42.878 -2.035 RESID 40 (L): H 8.659 8.659 7.682 0.977 RESID 41 (D): N 124.410 124.410 121.403 3.007 RESID 41 (D): HA 4.793 4.793 4.714 0.079 RESID 41 (D): CA 53.218 53.218 54.300 -1.082 RESID 41 (D): CB 41.733 41.733 42.600 -0.867 RESID 41 (D): H 8.575 8.575 8.177 0.398 RESID 42 (N): N 123.319 123.319 121.182 2.137 RESID 42 (N): HA 4.420 4.420 4.442 -0.022 RESID 42 (N): CA 54.173 54.173 53.516 0.657 RESID 42 (N): CB 37.847 37.847 37.215 0.632 RESID 42 (N): H 9.048 9.048 8.657 0.391 RESID 43 (G): N 106.044 106.044 101.503 4.541 RESID 43 (G): CA 45.394 45.394 45.806 -0.412 RESID 43 (G): H 8.548 8.548 8.405 0.143 RESID 44 (T): N 115.893 115.893 119.340 -3.447 RESID 44 (T): HA 4.524 4.524 4.377 0.147 RESID 44 (T): CA 61.285 61.285 61.689 -0.404 RESID 44 (T): CB 70.572 70.572 69.219 1.353 RESID 44 (T): H 7.833 7.833 7.450 0.383 RESID 45 (S): N 119.589 119.589 123.147 -3.558 RESID 45 (S): HA 4.804 4.804 4.493 0.311 RESID 45 (S): CA 58.080 58.080 57.947 0.133 RESID 45 (S): CB 64.265 64.265 63.068 1.197 RESID 45 (S): H 8.590 8.590 8.724 -0.134 RESID 46 (V): N 125.827 125.827 126.739 -0.912 RESID 46 (V): HA 4.293 4.293 4.122 0.171 RESID 46 (V): CA 61.843 61.843 61.738 0.105 RESID 46 (V): CB 33.517 33.517 32.884 0.633 RESID 46 (V): H 9.034 9.034 8.982 0.052 RESID 47 (K): N 126.528 126.528 127.521 -0.993 RESID 47 (K): HA 4.285 4.285 4.325 -0.040 RESID 47 (K): CA 57.665 57.665 56.374 1.291 RESID 47 (K): CB 32.792 32.792 33.381 -0.589 RESID 47 (K): H 8.738 8.738 8.483 0.255 RESID 48 (M): N 122.645 122.645 123.182 -0.537 RESID 48 (M): HA 5.195 5.195 4.700 0.495 RESID 48 (M): CA 54.747 54.747 54.776 -0.029 RESID 48 (M): CB 32.379 32.379 33.915 -1.536 RESID 48 (M): H 8.334 8.334 8.220 0.114 RESID 49 (D): N 123.713 123.713 122.221 1.492 RESID 49 (D): HA 4.424 4.424 4.524 -0.100 RESID 49 (D): CA 56.610 56.610 55.827 0.783 RESID 49 (D): CB 41.034 41.034 40.998 0.036 RESID 49 (D): H 8.575 8.575 8.884 -0.309 RESID 50 (Q): N 117.540 117.540 119.286 -1.746 RESID 50 (Q): H 9.110 9.110 8.338 0.772 RESID 51 (H): HA 5.151 5.151 4.765 0.386 RESID 51 (H): CA 54.834 54.834 56.162 -1.328 RESID 51 (H): H 8.031 8.031 7.987 0.044 RESID 52 (R): N 117.888 117.888 118.624 -0.736 RESID 52 (R): HA 5.237 5.237 4.555 0.682 RESID 52 (R): CA 55.055 55.055 54.569 0.486 RESID 52 (R): CB 33.054 33.054 33.435 -0.381 RESID 52 (R): H 7.685 7.685 7.518 0.167 RESID 53 (G): N 108.573 108.573 105.726 2.847 RESID 53 (G): CA 45.708 45.708 45.134 0.574 RESID 53 (G): H 7.529 7.529 7.317 0.212 RESID 54 (F): N 113.146 113.146 115.728 -2.582 RESID 54 (F): HA 5.995 5.995 5.562 0.433 RESID 54 (F): CA 55.856 55.856 56.345 -0.489 RESID 54 (F): CB 44.363 44.363 41.963 2.400 RESID 54 (F): H 8.287 8.287 7.557 0.730 RESID 55 (L): N 119.389 119.389 120.940 -1.551 RESID 55 (L): HA 4.695 4.695 4.447 0.248 RESID 55 (L): CA 53.712 53.712 53.750 -0.038 RESID 55 (L): CB 46.628 46.628 46.495 0.133 RESID 55 (L): H 9.452 9.452 8.930 0.522 RESID 56 (H): N 114.176 114.176 115.348 -1.172 RESID 56 (H): HA 5.439 5.439 5.015 0.424 RESID 56 (H): CA 53.465 53.465 53.199 0.266 RESID 56 (H): CB 31.467 31.467 31.550 -0.083 RESID 56 (H): H 7.709 7.709 7.274 0.435 RESID 57 (N): N 116.522 116.522 118.250 -1.728 RESID 57 (N): HA 4.415 4.415 4.600 -0.185 RESID 57 (N): CA 54.184 54.184 52.560 1.624 RESID 57 (N): CB 38.662 38.662 39.685 -1.024 RESID 57 (N): H 8.684 8.684 8.091 0.593 RESID 58 (Q): N 122.850 122.850 123.170 -0.320 RESID 58 (Q): HA 4.389 4.389 4.259 0.130 RESID 58 (Q): CA 54.853 54.853 55.832 -0.979 RESID 58 (Q): CB 30.382 30.382 28.685 1.697 RESID 58 (Q): H 9.099 9.099 8.504 0.595 RESID 59 (A): HA 4.300 4.300 3.933 0.367 RESID 59 (A): CA 52.504 52.504 52.414 0.090 RESID 59 (A): CB 19.421 19.421 17.646 1.774 RESID 60 (K): N 119.998 119.998 116.000 3.998 RESID 60 (K): HA 3.776 3.776 4.122 -0.346 RESID 60 (K): CA 56.301 56.301 57.628 -1.327 RESID 60 (K): CB 32.816 32.816 32.268 0.548 RESID 60 (K): H 8.344 8.344 8.332 0.012 RESID 61 (N): N 119.688 119.688 117.523 2.165 RESID 61 (N): HA 4.455 4.455 4.921 -0.466 RESID 61 (N): CA 52.904 52.904 53.072 -0.168 RESID 61 (N): CB 38.537 38.537 40.020 -1.483 RESID 61 (N): H 8.643 8.643 8.715 -0.072 RESID 62 (L): N 124.761 124.761 118.584 6.177 RESID 62 (L): HA 3.934 3.934 4.700 -0.766 RESID 62 (L): CA 57.245 57.245 55.315 1.930 RESID 62 (L): CB 40.943 40.943 41.016 -0.073 RESID 62 (L): H 8.873 8.873 8.499 0.374 RESID 63 (L): N 120.312 120.312 119.897 0.415 RESID 63 (L): HA 4.199 4.199 4.162 0.037 RESID 63 (L): CA 57.077 57.077 57.321 -0.244 RESID 63 (L): CB 41.257 41.257 41.953 -0.696 RESID 63 (L): H 8.145 8.145 7.786 0.359 RESID 64 (C): N 113.898 113.898 117.589 -3.691 RESID 64 (C): HA 4.171 4.171 4.539 -0.368 RESID 64 (C): CA 57.784 57.784 59.241 -1.457 RESID 64 (C): CB 28.718 28.718 28.669 0.049 RESID 64 (C): H 7.376 7.376 8.218 -0.842 RESID 65 (G): N 108.894 108.894 108.964 -0.070 RESID 65 (G): CA 45.983 45.983 45.407 0.576 RESID 65 (G): H 7.789 7.789 7.957 -0.168 RESID 66 (F): N 118.711 118.711 120.183 -1.472 RESID 66 (F): HA 3.917 3.917 4.388 -0.471 RESID 66 (F): CA 55.940 55.940 56.880 -0.940 RESID 66 (F): CB 40.268 40.268 40.892 -0.624 RESID 66 (F): H 7.699 7.699 7.642 0.057 RESID 67 (Y): N 124.623 124.623 123.206 1.417 RESID 67 (Y): HA 4.300 4.300 4.801 -0.501 RESID 67 (Y): CA 58.764 58.764 55.860 2.904 RESID 67 (Y): CB 38.153 38.153 39.232 -1.079 RESID 67 (Y): H 8.568 8.568 7.304 1.264 RESID 69 (R): N 121.427 121.427 119.452 1.975 RESID 69 (R): CA 57.057 57.057 54.546 2.511 RESID 69 (R): CB 32.296 32.296 32.893 -0.597 RESID 69 (R): H 8.313 8.313 8.164 0.149 RESID 70 (H): N 128.351 128.351 120.480 7.871 RESID 70 (H): HA 4.782 4.782 4.335 0.447 RESID 70 (H): CA 56.716 56.716 56.033 0.682 RESID 70 (H): CB 31.776 31.776 29.921 1.855 RESID 70 (H): H 9.182 9.182 8.110 1.072 RESID 71 (A): N 125.649 125.649 122.781 2.868 RESID 71 (A): HA 3.357 3.357 4.043 -0.686 RESID 71 (A): CA 55.782 55.782 54.622 1.160 RESID 71 (A): CB 18.010 18.010 18.744 -0.734 RESID 71 (A): H 8.968 8.968 8.784 0.184 RESID 72 (E): N 119.941 119.941 118.873 1.068 RESID 72 (E): HA 2.977 2.977 3.765 -0.788 RESID 72 (E): CA 60.956 60.956 59.064 1.892 RESID 72 (E): CB 28.006 28.006 29.221 -1.215 RESID 72 (E): H 12.692 12.692 8.530 4.162 RESID 73 (L): N 114.882 114.882 119.857 -4.975 RESID 73 (L): HA 3.585 3.585 4.020 -0.435 RESID 73 (L): CA 56.661 56.661 58.410 -1.748 RESID 73 (L): CB 39.245 39.245 41.333 -2.087 RESID 73 (L): H 6.637 6.637 7.941 -1.304 RESID 74 (R): N 117.799 117.799 118.336 -0.537 RESID 74 (R): CA 59.042 59.042 58.615 0.427 RESID 74 (R): CB 29.175 29.175 29.478 -0.303 RESID 74 (R): H 7.556 7.556 7.587 -0.031 RESID 75 (F): N 119.783 119.783 120.370 -0.587 RESID 75 (F): HA 3.561 3.561 4.155 -0.594 RESID 75 (F): CA 61.674 61.674 60.378 1.296 RESID 75 (F): CB 38.038 38.038 38.875 -0.837 RESID 75 (F): H 8.233 8.233 7.649 0.584 RESID 76 (L): N 119.526 119.526 119.534 -0.008 RESID 76 (L): HA 3.558 3.558 3.532 0.026 RESID 76 (L): CA 58.039 58.039 56.697 1.343 RESID 76 (L): CB 39.016 39.016 40.465 -1.449 RESID 76 (L): H 7.629 7.629 7.671 -0.042 RESID 77 (D): N 118.215 118.215 118.089 0.126 RESID 77 (D): HA 4.158 4.158 4.501 -0.343 RESID 77 (D): CA 56.400 56.400 56.653 -0.253 RESID 77 (D): CB 40.368 40.368 41.224 -0.856 RESID 77 (D): H 8.190 8.190 8.089 0.101 RESID 78 (L): N 117.496 117.496 115.171 2.325 RESID 78 (L): HA 4.290 4.290 4.558 -0.268 RESID 78 (L): CA 54.985 54.985 54.584 0.402 RESID 78 (L): CB 42.401 42.401 41.620 0.781 RESID 78 (L): H 7.252 7.252 7.129 0.123 RESID 79 (V): N 120.915 120.915 124.070 -3.155 RESID 79 (V): HA 3.223 3.223 3.503 -0.280 RESID 79 (V): CA 68.528 68.528 67.530 0.998 RESID 79 (V): CB 29.120 29.120 29.084 0.036 RESID 79 (V): H 7.179 7.179 7.174 0.005 RESID 80 (P): HA 3.975 3.975 4.337 -0.362 RESID 80 (P): CA 66.787 66.787 65.350 1.437 RESID 80 (P): CB 29.808 29.808 30.875 -1.067 RESID 81 (S): N 112.727 112.727 112.854 -0.127 RESID 81 (S): HA 4.314 4.314 4.232 0.082 RESID 81 (S): CA 60.618 60.618 60.553 0.065 RESID 81 (S): CB 63.450 63.450 62.994 0.456 RESID 81 (S): H 7.828 7.828 7.645 0.183 RESID 82 (L): N 120.918 120.918 118.789 2.129 RESID 82 (L): HA 3.874 3.874 4.535 -0.661 RESID 82 (L): CA 55.492 55.492 55.057 0.435 RESID 82 (L): CB 40.211 40.211 42.938 -2.727 RESID 82 (L): H 7.912 7.912 7.452 0.460 RESID 83 (Q): N 111.397 111.397 117.725 -6.328 RESID 83 (Q): HA 3.808 3.808 4.010 -0.202 RESID 83 (Q): CA 56.166 56.166 55.959 0.207 RESID 83 (Q): CB 26.668 26.668 27.348 -0.680 RESID 83 (Q): H 7.458 7.458 7.921 -0.463 RESID 84 (L): N 118.520 118.520 120.423 -1.903 RESID 84 (L): HA 3.719 3.719 3.980 -0.261 RESID 84 (L): CA 54.742 54.742 56.094 -1.352 RESID 84 (L): CB 39.245 39.245 41.877 -2.632 RESID 84 (L): H 8.736 8.736 8.074 0.662 RESID 85 (D): N 126.187 126.187 123.779 2.408 RESID 85 (D): HA 4.883 4.883 4.944 -0.061 RESID 85 (D): CA 51.346 51.346 51.964 -0.618 RESID 85 (D): CB 42.948 42.948 42.779 0.169 RESID 85 (D): H 8.415 8.415 8.274 0.141 RESID 86 (P): HA 3.928 3.928 4.363 -0.435 RESID 86 (P): CA 63.638 63.638 63.688 -0.049 RESID 86 (P): CB 31.286 31.286 32.155 -0.869 RESID 87 (A): N 121.030 121.030 122.340 -1.310 RESID 87 (A): HA 4.418 4.418 4.118 0.300 RESID 87 (A): CA 52.172 52.172 54.050 -1.878 RESID 87 (A): CB 19.348 19.348 18.764 0.584 RESID 87 (A): H 8.504 8.504 7.944 0.560 RESID 88 (Q): N 119.601 119.601 115.322 4.279 RESID 88 (Q): HA 4.522 4.522 4.516 0.006 RESID 88 (Q): CA 53.434 53.434 54.535 -1.101 RESID 88 (Q): CB 30.049 30.049 31.543 -1.494 RESID 88 (Q): H 8.125 8.125 8.186 -0.061 RESID 89 (I): N 118.195 118.195 118.431 -0.236 RESID 89 (I): HA 4.969 4.969 4.298 0.671 RESID 89 (I): CA 59.541 59.541 61.029 -1.488 RESID 89 (I): CB 39.252 39.252 38.974 0.278 RESID 89 (I): H 8.099 8.099 8.300 -0.201 RESID 90 (Y): N 122.421 122.421 122.252 0.169 RESID 90 (Y): HA 5.361 5.361 5.063 0.298 RESID 90 (Y): CA 56.040 56.040 57.191 -1.151 RESID 90 (Y): CB 42.826 42.826 43.733 -0.906 RESID 90 (Y): H 8.892 8.892 8.384 0.508 RESID 91 (R): N 121.043 121.043 121.922 -0.879 RESID 91 (R): HA 5.243 5.243 5.086 0.157 RESID 91 (R): CA 54.535 54.535 55.738 -1.203 RESID 91 (R): CB 33.132 33.132 33.367 -0.235 RESID 91 (R): H 9.327 9.327 9.019 0.308 RESID 92 (V): N 132.287 132.287 129.712 2.575 RESID 92 (V): HA 4.924 4.924 4.996 -0.072 RESID 92 (V): CA 60.905 60.905 62.032 -1.127 RESID 92 (V): CB 32.853 32.853 32.774 0.079 RESID 92 (V): H 9.668 9.668 8.544 1.124 RESID 93 (T): N 124.468 124.468 124.395 0.073 RESID 93 (T): HA 5.264 5.264 4.702 0.562 RESID 93 (T): CA 61.616 61.616 62.388 -0.772 RESID 93 (T): CB 70.082 70.082 69.732 0.350 RESID 93 (T): H 9.381 9.381 9.278 0.103 RESID 94 (W): N 124.491 124.491 128.064 -3.573 RESID 94 (W): HA 5.666 5.666 4.892 0.774 RESID 94 (W): CA 52.205 52.205 55.141 -2.936 RESID 94 (W): CB 33.668 33.668 30.913 2.755 RESID 94 (W): H 9.071 9.071 9.249 -0.178 RESID 95 (F): N 122.179 122.179 122.683 -0.504 RESID 95 (F): HA 5.670 5.670 5.017 0.653 RESID 95 (F): CA 56.774 56.774 57.242 -0.468 RESID 95 (F): CB 39.449 39.449 40.690 -1.240 RESID 95 (F): H 9.578 9.578 8.493 1.085 RESID 96 (I): N 125.072 125.072 122.418 2.654 RESID 96 (I): HA 5.973 5.973 5.058 0.915 RESID 96 (I): CA 58.427 58.427 60.203 -1.776 RESID 96 (I): CB 45.073 45.073 39.419 5.654 RESID 96 (I): H 9.816 9.816 8.408 1.408 RESID 97 (S): N 124.020 124.020 120.562 3.458 RESID 97 (S): HA 3.623 3.623 4.824 -1.201 RESID 97 (S): CA 61.750 61.750 60.460 1.290 RESID 97 (S): CB 63.711 63.711 63.979 -0.268 RESID 97 (S): H 9.156 9.156 8.495 0.661 RESID 98 (W): N 114.829 114.829 121.590 -6.761 RESID 98 (W): HA 5.339 5.339 5.271 0.068 RESID 98 (W): CA 54.671 54.671 56.833 -2.162 RESID 98 (W): CB 34.751 34.751 31.444 3.307 RESID 98 (W): H 6.619 6.619 7.638 -1.019 RESID 99 (S): N 115.444 115.444 119.963 -4.519 RESID 99 (S): CA 58.045 58.045 57.358 0.688 RESID 99 (S): CB 61.927 61.927 63.567 -1.640 RESID 99 (S): H 8.590 8.590 8.390 0.200 RESID 100 (P): CA 61.925 61.925 62.716 -0.791 RESID 100 (P): CB 34.796 34.796 32.995 1.801 RESID 101 (C): N 121.768 121.768 116.875 4.893 RESID 101 (C): CA 58.659 58.659 56.330 2.329 RESID 101 (C): CB 30.189 30.189 28.963 1.226 RESID 101 (C): H 8.686 8.686 8.361 0.325 RESID 102 (F): N 115.031 115.031 122.904 -7.873 RESID 102 (F): CA 58.960 58.960 57.173 1.787 RESID 102 (F): CB 40.157 40.157 38.769 1.388 RESID 102 (F): H 9.318 9.318 8.431 0.887 RESID 103 (S): N 119.552 119.552 123.150 -3.598 RESID 103 (S): HA 3.713 3.713 4.167 -0.454 RESID 103 (S): CA 63.368 63.368 61.757 1.611 RESID 103 (S): CB 60.539 60.539 63.347 -2.808 RESID 103 (S): H 10.858 10.858 8.696 2.162 RESID 104 (W): N 117.909 117.909 121.395 -3.486 RESID 104 (W): HA 3.776 3.776 4.867 -1.091 RESID 104 (W): CA 59.214 59.214 58.771 0.443 RESID 104 (W): CB 27.886 27.886 29.409 -1.523 RESID 104 (W): H 7.880 7.880 8.727 -0.847 RESID 105 (G): N 106.359 106.359 107.996 -1.637 RESID 105 (G): CA 46.081 46.081 46.784 -0.703 RESID 105 (G): H 7.468 7.468 8.690 -1.222 RESID 106 (C): N 120.359 120.359 120.959 -0.600 RESID 106 (C): HA 3.859 3.859 4.321 -0.462 RESID 106 (C): CA 67.102 67.102 62.994 4.108 RESID 106 (C): CB 28.718 28.718 26.019 2.699 RESID 106 (C): H 7.366 7.366 8.017 -0.651 RESID 107 (A): N 119.725 119.725 122.724 -2.999 RESID 107 (A): HA 3.865 3.865 4.005 -0.140 RESID 107 (A): CA 56.934 56.934 55.472 1.462 RESID 107 (A): CB 18.443 18.443 18.239 0.204 RESID 107 (A): H 8.719 8.719 8.507 0.212 RESID 108 (G): N 103.829 103.829 106.944 -3.115 RESID 108 (G): CA 46.894 46.894 47.328 -0.434 RESID 108 (G): H 8.555 8.555 8.197 0.358 RESID 109 (E): N 123.162 123.162 121.105 2.057 RESID 109 (E): HA 4.266 4.266 3.962 0.304 RESID 109 (E): CA 59.292 59.292 59.667 -0.375 RESID 109 (E): CB 30.382 30.382 29.334 1.048 RESID 109 (E): H 8.023 8.023 7.643 0.380 RESID 110 (V): N 121.866 121.866 118.343 3.523 RESID 110 (V): HA 3.699 3.699 3.647 0.052 RESID 110 (V): CA 67.043 67.043 66.463 0.580 RESID 110 (V): CB 31.006 31.006 31.046 -0.040 RESID 110 (V): H 8.942 8.942 7.341 1.601 RESID 111 (R): N 120.587 120.587 120.789 -0.202 RESID 111 (R): HA 3.786 3.786 3.746 0.040 RESID 111 (R): CA 60.081 60.081 60.054 0.027 RESID 111 (R): CB 29.175 29.175 30.102 -0.927 RESID 111 (R): H 8.653 8.653 8.693 -0.040 RESID 112 (A): N 120.687 120.687 121.118 -0.431 RESID 112 (A): HA 4.134 4.134 3.983 0.151 RESID 112 (A): CA 55.418 55.418 55.033 0.385 RESID 112 (A): CB 17.991 17.991 18.022 -0.031 RESID 112 (A): H 7.875 7.875 7.976 -0.101 RESID 113 (F): N 118.950 118.950 119.179 -0.229 RESID 113 (F): HA 4.337 4.337 4.069 0.268 RESID 113 (F): CA 61.376 61.376 61.714 -0.338 RESID 113 (F): CB 39.387 39.387 39.156 0.232 RESID 113 (F): H 8.139 8.139 7.633 0.506 RESID 114 (L): N 120.595 120.595 120.069 0.526 RESID 114 (L): HA 3.800 3.800 3.763 0.037 RESID 114 (L): CA 57.133 57.133 58.197 -1.064 RESID 114 (L): CB 40.909 40.909 41.832 -0.923 RESID 114 (L): H 8.639 8.639 8.753 -0.114 RESID 115 (Q): N 117.666 117.666 116.994 0.672 RESID 115 (Q): HA 4.023 4.023 3.927 0.096 RESID 115 (Q): CA 58.386 58.386 58.263 0.123 RESID 115 (Q): CB 28.538 28.538 28.515 0.023 RESID 115 (Q): H 8.167 8.167 8.444 -0.277 RESID 116 (E): N 115.380 115.380 113.633 1.747 RESID 116 (E): HA 4.322 4.322 4.251 0.071 RESID 116 (E): CA 57.062 57.062 55.934 1.128 RESID 116 (E): CB 30.715 30.715 30.799 -0.084 RESID 116 (E): H 7.448 7.448 7.312 0.136 RESID 117 (N): N 119.831 119.831 116.549 3.282 RESID 117 (N): HA 5.065 5.065 4.584 0.481 RESID 117 (N): CA 52.185 52.185 52.443 -0.258 RESID 117 (N): CB 38.246 38.246 39.932 -1.686 RESID 117 (N): H 7.632 7.632 7.936 -0.304 RESID 118 (T): N 111.041 111.041 114.866 -3.825 RESID 118 (T): HA 4.317 4.317 3.912 0.405 RESID 118 (T): CA 64.081 64.081 65.428 -1.347 RESID 118 (T): CB 68.767 68.767 68.171 0.595 RESID 118 (T): H 8.054 8.054 7.776 0.278 RESID 119 (H): N 120.403 120.403 115.252 5.151 RESID 119 (H): HA 4.289 4.289 4.854 -0.565 RESID 119 (H): CA 56.601 56.601 54.594 2.007 RESID 119 (H): CB 30.320 30.320 28.711 1.609 RESID 119 (H): H 9.248 9.248 7.781 1.467 RESID 120 (V): N 120.001 120.001 120.639 -0.638 RESID 120 (V): HA 4.526 4.526 4.910 -0.384 RESID 120 (V): CA 61.890 61.890 60.725 1.165 RESID 120 (V): CB 32.995 32.995 34.696 -1.701 RESID 120 (V): H 7.379 7.379 8.083 -0.704 RESID 121 (R): N 125.312 125.312 127.423 -2.111 RESID 121 (R): HA 4.810 4.810 4.532 0.278 RESID 121 (R): CA 53.067 53.067 54.650 -1.583 RESID 121 (R): CB 30.580 30.580 30.975 -0.395 RESID 121 (R): H 8.775 8.775 8.736 0.039 RESID 122 (L): N 125.483 125.483 125.762 -0.279 RESID 122 (L): HA 5.160 5.160 5.182 -0.022 RESID 122 (L): CA 53.301 53.301 53.268 0.033 RESID 122 (L): CB 46.672 46.672 44.880 1.792 RESID 122 (L): H 9.345 9.345 8.666 0.679 RESID 123 (R): N 127.748 127.748 123.301 4.447 RESID 123 (R): HA 4.736 4.736 4.419 0.317 RESID 123 (R): CA 54.167 54.167 54.539 -0.372 RESID 123 (R): CB 32.812 32.812 32.686 0.126 RESID 123 (R): H 9.053 9.053 8.228 0.825 RESID 124 (I): N 123.665 123.665 123.916 -0.251 RESID 124 (I): HA 4.442 4.442 4.373 0.069 RESID 124 (I): CA 60.759 60.759 59.973 0.786 RESID 124 (I): CB 41.893 41.893 40.157 1.736 RESID 124 (I): H 9.019 9.019 8.695 0.324 RESID 125 (F): N 126.320 126.320 126.982 -0.662 RESID 125 (F): HA 5.165 5.165 5.377 -0.212 RESID 125 (F): CA 55.914 55.914 55.778 0.136 RESID 125 (F): CB 40.819 40.819 40.541 0.278 RESID 125 (F): H 9.359 9.359 8.105 1.254 RESID 126 (A): N 124.526 124.526 127.668 -3.142 RESID 126 (A): HA 5.816 5.816 5.020 0.796 RESID 126 (A): CA 48.870 48.870 51.081 -2.211 RESID 126 (A): CB 20.334 20.334 18.712 1.622 RESID 126 (A): H 9.091 9.091 8.486 0.605 RESID 127 (A): N 126.272 126.272 128.254 -1.982 RESID 127 (A): HA 4.751 4.751 4.366 0.385 RESID 127 (A): CA 55.468 55.468 53.874 1.594 RESID 127 (A): CB 19.605 19.605 19.653 -0.048 RESID 127 (A): H 9.049 9.049 9.112 -0.063 RESID 128 (R): N 108.570 108.570 117.950 -9.380 RESID 128 (R): CA 54.414 54.414 54.768 -0.354 RESID 128 (R): CB 37.206 37.206 33.256 3.950 RESID 128 (R): H 6.741 6.741 7.520 -0.779 RESID 129 (I): N 121.285 121.285 123.785 -2.500 RESID 129 (I): HA 4.291 4.291 4.340 -0.049 RESID 129 (I): CA 60.867 60.867 60.277 0.590 RESID 129 (I): CB 38.829 38.829 38.334 0.495 RESID 129 (I): H 8.340 8.340 8.331 0.009 RESID 130 (Y): N 130.143 130.143 128.236 1.907 RESID 130 (Y): HA 5.335 5.335 4.552 0.783 RESID 130 (Y): CA 56.926 56.926 57.129 -0.203 RESID 130 (Y): CB 38.163 38.163 41.980 -3.817 RESID 130 (Y): H 8.870 8.870 8.445 0.425 RESID 131 (D): N 123.662 123.662 125.698 -2.036 RESID 131 (D): HA 3.667 3.667 4.391 -0.724 RESID 131 (D): CA 54.713 54.713 53.169 1.544 RESID 131 (D): CB 38.901 38.901 39.117 -0.215 RESID 131 (D): H 8.123 8.123 7.372 0.751 RESID 132 (Y): N 116.852 116.852 124.028 -7.176 RESID 132 (Y): HA 3.915 3.915 4.573 -0.658 RESID 132 (Y): CA 59.468 59.468 59.523 -0.055 RESID 132 (Y): CB 39.037 39.037 39.874 -0.837 RESID 132 (Y): H 6.448 6.448 8.006 -1.558 RESID 133 (D): N 116.930 116.930 113.124 3.806 RESID 133 (D): CA 50.165 50.165 52.169 -2.005 RESID 133 (D): CB 42.782 42.782 41.040 1.742 RESID 133 (D): H 7.005 7.005 7.779 -0.773 RESID 134 (P): HA 4.103 4.103 4.694 -0.591 RESID 134 (P): CA 63.701 63.701 63.890 -0.189 RESID 134 (P): CB 32.090 32.090 31.653 0.437 RESID 135 (L): N 120.252 120.252 119.162 1.090 RESID 135 (L): HA 4.698 4.698 4.323 0.375 RESID 135 (L): CA 54.381 54.381 55.900 -1.519 RESID 135 (L): CB 39.744 39.744 41.688 -1.944 RESID 135 (L): H 8.456 8.456 7.724 0.732 RESID 136 (Y): N 117.432 117.432 118.288 -0.856 RESID 136 (Y): HA 4.061 4.061 4.088 -0.027 RESID 136 (Y): CA 61.058 61.058 60.098 0.960 RESID 136 (Y): CB 37.580 37.580 36.782 0.798 RESID 136 (Y): H 8.028 8.028 8.001 0.027 RESID 137 (K): N 122.000 122.000 119.057 2.943 RESID 137 (K): CA 60.299 60.299 59.059 1.240 RESID 137 (K): CB 30.798 30.798 31.559 -0.761 RESID 137 (K): H 7.503 7.503 7.213 0.290 RESID 138 (E): N 121.833 121.833 119.221 2.612 RESID 138 (E): CA 59.841 59.841 59.227 0.614 RESID 138 (E): CB 27.469 27.469 29.200 -1.731 RESID 138 (E): H 8.752 8.752 8.295 0.457 RESID 139 (A): N 119.592 119.592 122.882 -3.290 RESID 139 (A): HA 3.846 3.846 4.182 -0.336 RESID 139 (A): CA 55.140 55.140 55.128 0.012 RESID 139 (A): CB 20.255 20.255 18.531 1.724 RESID 139 (A): H 7.682 7.682 7.776 -0.094 RESID 140 (L): N 116.268 116.268 118.701 -2.433 RESID 140 (L): CA 58.193 58.193 58.036 0.157 RESID 140 (L): CB 41.095 41.095 41.672 -0.577 RESID 140 (L): H 7.175 7.175 7.727 -0.552 RESID 141 (Q): N 117.550 117.550 118.073 -0.523 RESID 141 (Q): HA 3.719 3.719 4.053 -0.334 RESID 141 (Q): CA 59.051 59.051 58.634 0.417 RESID 141 (Q): CB 27.594 27.594 28.775 -1.181 RESID 141 (Q): H 8.322 8.322 7.575 0.747 RESID 142 (M): N 118.520 118.520 120.683 -2.163 RESID 142 (M): HA 4.135 4.135 4.033 0.102 RESID 142 (M): CA 59.051 59.051 59.683 -0.632 RESID 142 (M): CB 33.170 33.170 32.846 0.324 RESID 142 (M): H 8.241 8.241 8.222 0.019 RESID 143 (L): N 118.659 118.659 117.972 0.687 RESID 143 (L): HA 4.292 4.292 3.906 0.386 RESID 143 (L): CA 58.115 58.115 58.060 0.055 RESID 143 (L): CB 41.377 41.377 41.702 -0.325 RESID 143 (L): H 7.932 7.932 8.368 -0.436 RESID 144 (R): N 121.294 121.294 119.176 2.118 RESID 144 (R): HA 4.426 4.426 3.879 0.547 RESID 144 (R): CA 58.989 58.989 59.128 -0.139 RESID 144 (R): CB 28.108 28.108 29.851 -1.743 RESID 144 (R): H 7.968 7.968 7.623 0.345 RESID 145 (D): N 122.553 122.553 117.467 5.086 RESID 145 (D): HA 4.429 4.429 4.527 -0.098 RESID 145 (D): CA 56.578 56.578 55.743 0.835 RESID 145 (D): CB 39.590 39.590 41.180 -1.590 RESID 145 (D): H 8.868 8.868 7.795 1.073 RESID 146 (A): N 120.102 120.102 121.057 -0.955 RESID 146 (A): HA 4.418 4.418 4.264 0.154 RESID 146 (A): CA 52.034 52.034 52.707 -0.673 RESID 146 (A): CB 19.295 19.295 19.764 -0.469 RESID 146 (A): H 7.737 7.737 7.795 -0.058 RESID 147 (G): N 105.039 105.039 104.928 0.111 RESID 147 (G): CA 44.864 44.864 44.801 0.063 RESID 147 (G): H 7.966 7.966 7.739 0.227 RESID 148 (A): N 124.181 124.181 124.024 0.157 RESID 148 (A): HA 4.689 4.689 4.375 0.314 RESID 148 (A): CA 51.459 51.459 51.827 -0.368 RESID 148 (A): CB 18.479 18.479 19.950 -1.471 RESID 148 (A): H 8.051 8.051 7.322 0.729 RESID 149 (Q): N 122.185 122.185 119.851 2.334 RESID 149 (Q): HA 4.439 4.439 4.491 -0.052 RESID 149 (Q): CA 54.955 54.955 55.171 -0.216 RESID 149 (Q): CB 29.421 29.421 30.770 -1.349 RESID 149 (Q): H 7.953 7.953 7.919 0.034 RESID 150 (V): N 127.399 127.399 122.107 5.292 RESID 150 (V): HA 4.752 4.752 4.918 -0.166 RESID 150 (V): CA 61.439 61.439 60.306 1.133 RESID 150 (V): CB 33.178 33.178 32.291 0.887 RESID 150 (V): H 8.658 8.658 8.436 0.222 RESID 151 (S): N 120.616 120.616 121.115 -0.499 RESID 151 (S): HA 5.179 5.179 4.819 0.360 RESID 151 (S): CA 56.981 56.981 57.530 -0.549 RESID 151 (S): CB 66.538 66.538 67.064 -0.526 RESID 151 (S): H 8.737 8.737 8.253 0.484 RESID 152 (I): N 123.180 123.180 122.168 1.012 RESID 152 (I): HA 5.147 5.147 4.389 0.758 RESID 152 (I): CA 56.518 56.518 61.090 -4.572 RESID 152 (I): CB 37.080 37.080 38.699 -1.619 RESID 152 (I): H 8.672 8.672 8.622 0.050 RESID 153 (M): N 123.477 123.477 129.544 -6.067 RESID 153 (M): HA 3.886 3.886 4.530 -0.644 RESID 153 (M): CA 59.053 59.053 56.264 2.789 RESID 153 (M): CB 34.793 34.793 32.739 2.054 RESID 153 (M): H 8.314 8.314 8.030 0.284 RESID 154 (T): N 117.621 117.621 117.984 -0.363 RESID 154 (T): HA 4.951 4.951 4.724 0.227 RESID 154 (T): CA 60.436 60.436 59.946 0.490 RESID 154 (T): CB 72.370 72.370 71.132 1.238 RESID 154 (T): H 9.630 9.630 7.999 1.631 RESID 155 (Y): N 121.751 121.751 121.720 0.031 RESID 155 (Y): HA 4.099 4.099 4.186 -0.087 RESID 155 (Y): CA 64.439 64.439 61.787 2.652 RESID 155 (Y): CB 39.286 39.286 37.813 1.473 RESID 155 (Y): H 9.769 9.769 8.843 0.926 RESID 156 (D): N 115.555 115.555 118.046 -2.491 RESID 156 (D): HA 4.108 4.108 3.603 0.505 RESID 156 (D): CA 58.260 58.260 57.937 0.323 RESID 156 (D): CB 40.618 40.618 40.343 0.275 RESID 156 (D): H 8.230 8.230 8.440 -0.210 RESID 157 (E): N 117.678 117.678 119.338 -1.660 RESID 157 (E): HA 3.870 3.870 3.925 -0.055 RESID 157 (E): CA 60.507 60.507 59.061 1.446 RESID 157 (E): CB 31.048 31.048 29.371 1.677 RESID 157 (E): H 7.470 7.470 7.485 -0.015 RESID 158 (F): N 119.869 119.869 120.053 -0.184 RESID 158 (F): HA 3.829 3.829 3.886 -0.057 RESID 158 (F): CA 62.776 62.776 61.238 1.538 RESID 158 (F): CB 39.907 39.907 38.502 1.405 RESID 158 (F): H 8.077 8.077 8.057 0.020 RESID 159 (K): N 118.859 118.859 119.287 -0.428 RESID 159 (K): HA 3.917 3.917 3.748 0.169 RESID 159 (K): CA 59.231 59.231 59.852 -0.622 RESID 159 (K): CB 31.963 31.963 32.334 -0.371 RESID 159 (K): H 8.273 8.273 7.664 0.609 RESID 160 (H): N 115.889 115.889 119.271 -3.382 RESID 160 (H): HA 4.159 4.159 4.208 -0.049 RESID 160 (H): CA 59.981 59.981 58.763 1.218 RESID 160 (H): CB 27.930 27.930 29.337 -1.407 RESID 160 (H): H 7.695 7.695 7.668 0.027 RESID 161 (C): N 118.188 118.188 117.845 0.343 RESID 161 (C): HA 3.789 3.789 3.082 0.707 RESID 161 (C): CA 63.794 63.794 63.129 0.665 RESID 161 (C): CB 27.886 27.886 25.557 2.329 RESID 161 (C): H 7.885 7.885 7.665 0.220 RESID 162 (W): N 122.741 122.741 122.276 0.465 RESID 162 (W): HA 3.764 3.764 3.332 0.432 RESID 162 (W): CA 59.717 59.717 59.783 -0.066 RESID 162 (W): CB 28.593 28.593 28.726 -0.133 RESID 162 (W): H 8.040 8.040 7.847 0.193 RESID 163 (D): N 113.796 113.796 120.487 -6.691 RESID 163 (D): HA 4.126 4.126 3.841 0.285 RESID 163 (D): CA 56.929 56.929 56.310 0.619 RESID 163 (D): CB 40.535 40.535 40.383 0.152 RESID 163 (D): H 8.319 8.319 7.939 0.380 RESID 164 (T): N 112.008 112.008 115.730 -3.722 RESID 164 (T): HA 3.803 3.803 3.837 -0.034 RESID 164 (T): CA 65.164 65.164 65.734 -0.569 RESID 164 (T): CB 70.171 70.171 68.856 1.315 RESID 164 (T): H 7.494 7.494 8.029 -0.535 RESID 165 (F): N 115.079 115.079 116.412 -1.333 RESID 165 (F): HA 4.535 4.535 4.619 -0.084 RESID 165 (F): CA 57.969 57.969 56.712 1.258 RESID 165 (F): CB 40.368 40.368 40.402 -0.034 RESID 165 (F): H 8.235 8.235 7.102 1.133 RESID 166 (V): N 118.432 118.432 119.384 -0.952 RESID 166 (V): HA 4.025 4.025 4.328 -0.303 RESID 166 (V): CA 61.001 61.001 60.229 0.772 RESID 166 (V): CB 31.355 31.355 35.282 -3.927 RESID 166 (V): H 6.838 6.838 6.944 -0.106 RESID 167 (D): N 126.263 126.263 126.450 -0.187 RESID 167 (D): HA 3.848 3.848 4.539 -0.691 RESID 167 (D): CA 51.630 51.630 53.898 -2.268 RESID 167 (D): CB 38.080 38.080 39.173 -1.093 RESID 167 (D): H 8.498 8.498 8.484 0.014 RESID 168 (H): N 119.890 119.890 119.951 -0.061 RESID 168 (H): HA 4.346 4.346 4.203 0.143 RESID 168 (H): CA 56.575 56.575 59.177 -2.602 RESID 168 (H): CB 32.462 32.462 30.248 2.214 RESID 168 (H): H 6.977 6.977 7.857 -0.880 RESID 169 (Q): N 119.254 119.254 116.325 2.929 RESID 169 (Q): HA 3.723 3.723 3.950 -0.227 RESID 169 (Q): CA 56.770 56.770 56.532 0.238 RESID 169 (Q): CB 26.521 26.521 27.064 -0.543 RESID 169 (Q): H 9.126 9.126 9.047 0.079 RESID 170 (G): N 111.911 111.911 101.039 10.872 RESID 170 (G): CA 44.824 44.824 44.460 0.364 RESID 170 (G): H 11.556 11.556 5.187 6.369 RESID 171 (C): N 123.390 123.390 121.996 1.394 RESID 171 (C): HA 4.716 4.716 5.089 -0.373 RESID 171 (C): CA 57.785 57.785 56.388 1.397 RESID 171 (C): CB 27.904 27.904 29.074 -1.170 RESID 171 (C): H 8.044 8.044 7.054 0.990 RESID 172 (P): HA 4.618 4.618 4.951 -0.333 RESID 172 (P): CA 61.858 61.858 62.166 -0.308 RESID 172 (P): CB 32.529 32.529 32.580 -0.051 RESID 173 (F): N 121.101 121.101 120.301 0.800 RESID 173 (F): HA 2.656 2.656 3.044 -0.388 RESID 173 (F): CA 57.541 57.541 59.119 -1.578 RESID 173 (F): CB 38.746 38.746 39.190 -0.444 RESID 173 (F): H 8.842 8.842 8.067 0.775 RESID 174 (Q): N 129.493 129.493 125.301 4.192 RESID 174 (Q): HA 4.317 4.317 4.347 -0.030 RESID 174 (Q): CA 50.795 50.795 52.561 -1.766 RESID 174 (Q): CB 29.097 29.097 28.940 0.157 RESID 174 (Q): H 7.250 7.250 7.180 0.070 RESID 175 (P): HA 2.914 2.914 3.643 -0.729 RESID 175 (P): CA 62.423 62.423 62.717 -0.294 RESID 176 (W): N 118.133 118.133 123.916 -5.783 RESID 176 (W): HA 4.633 4.633 4.795 -0.162 RESID 176 (W): CA 55.162 55.162 55.229 -0.067 RESID 176 (W): CB 28.889 28.889 29.810 -0.921 RESID 176 (W): H 5.591 5.591 7.023 -1.432 RESID 177 (D): N 121.814 121.814 122.530 -0.716 RESID 177 (D): HA 4.397 4.397 4.491 -0.094 RESID 177 (D): CA 56.172 56.172 55.252 0.920 RESID 177 (D): CB 40.675 40.675 39.116 1.559 RESID 177 (D): H 8.848 8.848 8.709 0.139 RESID 178 (G): N 111.875 111.875 110.184 1.691 RESID 178 (G): CA 45.666 45.666 45.527 0.139 RESID 178 (G): H 8.987 8.987 8.236 0.751 RESID 179 (L): N 121.470 121.470 123.707 -2.237 RESID 179 (L): HA 4.488 4.488 4.141 0.347 RESID 179 (L): CA 60.782 60.782 58.466 2.316 RESID 179 (L): CB 42.229 42.229 41.272 0.957 RESID 179 (L): H 7.148 7.148 7.836 -0.688 RESID 180 (D): N 119.476 119.476 118.880 0.596 RESID 180 (D): HA 4.492 4.492 4.222 0.270 RESID 180 (D): CA 57.939 57.939 58.387 -0.448 RESID 180 (D): CB 40.713 40.713 39.819 0.894 RESID 180 (D): H 8.874 8.874 8.783 0.091 RESID 181 (E): N 122.379 122.379 118.708 3.671 RESID 181 (E): HA 4.012 4.012 3.847 0.165 RESID 181 (E): CA 59.969 59.969 59.894 0.076 RESID 181 (E): CB 28.926 28.926 29.472 -0.546 RESID 181 (E): H 8.712 8.712 8.385 0.327 RESID 182 (H): N 118.572 118.572 117.996 0.576 RESID 182 (H): HA 4.754 4.754 4.315 0.439 RESID 182 (H): CA 59.029 59.029 59.324 -0.295 RESID 182 (H): CB 28.848 28.848 29.643 -0.795 RESID 182 (H): H 8.854 8.854 8.377 0.477 RESID 183 (S): N 116.329 116.329 115.677 0.652 RESID 183 (S): HA 4.554 4.554 4.062 0.492 RESID 183 (S): CA 63.604 63.604 61.908 1.696 RESID 183 (S): CB 65.216 65.216 63.024 2.192 RESID 183 (S): H 8.665 8.665 8.700 -0.035 RESID 184 (Q): N 122.215 122.215 120.481 1.734 RESID 184 (Q): HA 4.247 4.247 4.144 0.103 RESID 184 (Q): CA 58.960 58.960 58.734 0.226 RESID 184 (Q): CB 28.935 28.935 28.331 0.604 RESID 184 (Q): H 8.714 8.714 7.875 0.839 RESID 185 (A): N 124.432 124.432 123.374 1.058 RESID 185 (A): HA 4.284 4.284 4.144 0.140 RESID 185 (A): CA 55.469 55.469 55.025 0.444 RESID 185 (A): CB 18.374 18.374 18.207 0.167 RESID 185 (A): H 8.258 8.258 7.774 0.484 RESID 186 (L): N 119.941 119.941 118.454 1.487 RESID 186 (L): HA 4.212 4.212 3.935 0.277 RESID 186 (L): CA 58.216 58.216 57.873 0.342 RESID 186 (L): CB 42.764 42.764 41.301 1.463 RESID 186 (L): H 8.953 8.953 8.560 0.393 RESID 187 (S): N 116.987 116.987 114.624 2.363 RESID 187 (S): HA 4.039 4.039 4.141 -0.102 RESID 187 (S): CA 63.302 63.302 61.938 1.364 RESID 187 (S): CB 62.760 62.760 62.009 0.751 RESID 187 (S): H 8.935 8.935 8.717 0.218 RESID 188 (G): N 110.215 110.215 110.166 0.049 RESID 188 (G): CA 47.154 47.154 46.910 0.244 RESID 188 (G): H 8.228 8.228 8.021 0.207 RESID 189 (R): N 122.994 122.994 121.940 1.054 RESID 189 (R): HA 4.237 4.237 4.058 0.179 RESID 189 (R): CA 59.559 59.559 58.996 0.562 RESID 189 (R): CB 30.395 30.395 30.046 0.349 RESID 189 (R): H 7.838 7.838 7.394 0.445 RESID 190 (L): N 119.765 119.765 120.546 -0.781 RESID 190 (L): HA 4.238 4.238 4.076 0.162 RESID 190 (L): CA 58.219 58.219 58.239 -0.020 RESID 190 (L): CB 41.242 41.242 41.773 -0.531 RESID 190 (L): H 8.791 8.791 7.848 0.943 RESID 191 (R): N 118.427 118.427 117.441 0.986 RESID 191 (R): HA 4.043 4.043 3.989 0.054 RESID 191 (R): CA 59.782 59.782 58.910 0.872 RESID 191 (R): CB 30.191 30.191 29.764 0.427 RESID 191 (R): H 8.305 8.305 8.507 -0.202 RESID 192 (A): N 119.414 119.414 121.807 -2.393 RESID 192 (A): HA 4.217 4.217 4.255 -0.038 RESID 192 (A): CA 54.716 54.716 53.937 0.779 RESID 192 (A): CB 18.165 18.165 19.857 -1.692 RESID 192 (A): H 7.414 7.414 7.467 -0.053 RESID 193 (I): N 118.949 118.949 120.173 -1.224 RESID 193 (I): HA 3.770 3.770 3.806 -0.036 RESID 193 (I): CA 64.838 64.838 64.149 0.689 RESID 193 (I): CB 39.446 39.446 38.359 1.087 RESID 193 (I): H 7.896 7.896 7.996 -0.100 RESID 194 (L): N 116.435 116.435 118.567 -2.132 RESID 194 (L): HA 4.273 4.273 4.120 0.153 RESID 194 (L): CA 55.713 55.713 55.455 0.258 RESID 194 (L): CB 40.471 40.471 41.585 -1.114 RESID 194 (L): H 8.296 8.296 8.374 -0.078 RESID 195 (Q): N 118.580 118.580 115.862 2.718 RESID 195 (Q): HA 4.335 4.335 3.815 0.520 RESID 195 (Q): CA 56.417 56.417 58.063 -1.646 RESID 195 (Q): CB 28.598 28.598 26.999 1.599 RESID 195 (Q): H 7.921 7.921 8.150 -0.229 RESID 196 (N): N 118.941 118.941 119.220 -0.279 RESID 196 (N): HA 4.702 4.702 4.450 0.252 RESID 196 (N): CA 53.450 53.450 54.090 -0.639 RESID 196 (N): CB 38.825 38.825 38.912 -0.087 RESID 196 (N): H 8.078 8.078 8.579 -0.501 RESID 197 (Q): N 120.984 120.984 122.796 -1.812 RESID 197 (Q): HA 4.356 4.356 4.442 -0.086 RESID 197 (Q): CA 56.166 56.166 55.881 0.285 RESID 197 (Q): CB 29.496 29.496 29.529 -0.033 RESID 197 (Q): H 8.526 8.526 8.631 -0.105 RESID 198 (G): N 109.565 109.565 111.344 -1.779 RESID 198 (G): CA 45.384 45.384 45.300 0.084 RESID 198 (G): H 8.467 8.467 8.868 -0.401 N HA C CA CB H RESID 3 (A): 2.710 0.004 ----- -1.321 0.565 -0.172 RESID 4 (S): 1.321 0.223 ----- -0.625 -0.390 0.028 RESID 5 (P): ----- 0.128 ----- 0.361 -0.193 ----- RESID 6 (A): 0.001 -0.168 ----- 0.452 1.317 0.069 RESID 7 (S): -0.673 0.026 ----- 0.334 0.504 0.416 RESID 8 (G): -2.565 ----- ----- -0.109 ----- -0.200 RESID 9 (P): ----- -0.094 ----- 1.278 -0.552 ----- RESID 10 (R): 0.250 0.125 ----- -0.586 0.819 0.111 RESID 11 (H): ----- 0.270 ----- -0.223 -0.185 ----- RESID 12 (L): -3.981 ----- ----- 0.058 0.696 -0.275 RESID 13 (M): 2.418 -0.093 ----- -1.657 1.958 1.196 RESID 14 (D): 4.461 -0.941 ----- -0.063 2.237 -0.002 RESID 15 (P): ----- -0.189 ----- 0.250 -0.123 ----- RESID 16 (H): 0.422 -0.180 ----- 0.036 0.872 1.031 RESID 17 (I): 1.705 -0.196 ----- -1.787 -0.797 -0.310 RESID 18 (F): 0.872 -0.041 ----- 0.966 0.446 -0.526 RESID 19 (T): -0.275 -0.593 ----- 0.082 -0.464 0.561 RESID 20 (S): -5.419 -0.014 ----- -0.608 1.065 -1.025 RESID 21 (N): -2.394 -0.069 ----- 2.515 2.999 -0.658 RESID 22 (F): 2.797 -0.363 ----- -0.404 -2.149 0.366 RESID 23 (N): -5.067 -0.213 ----- 0.813 -2.218 -1.585 RESID 24 (N): -1.475 -0.109 ----- -1.115 -1.275 -1.360 RESID 25 (G): -3.833 ----- ----- -1.057 ----- -0.254 RESID 26 (I): 1.849 -0.338 ----- 1.202 0.381 -0.532 RESID 27 (G): 3.133 ----- ----- -0.004 ----- -0.082 RESID 28 (R): -2.339 ----- ----- -1.713 ----- -1.350 RESID 29 (H): ----- ----- ----- 2.718 1.148 0.315 RESID 30 (K): -3.350 -0.012 ----- 1.137 1.640 0.486 RESID 31 (T): 2.941 0.535 ----- -0.196 ----- 1.338 RESID 32 (Y): -2.265 0.320 ----- -0.423 1.777 -0.481 RESID 33 (L): 1.504 -0.398 ----- 1.556 1.503 0.318 RESID 34 (C): 0.333 0.150 ----- 0.336 0.772 0.864 RESID 35 (Y): -1.604 0.854 ----- -0.135 2.454 0.583 RESID 36 (E): -7.019 0.444 ----- 1.185 -0.124 0.096 RESID 37 (V): -3.417 0.602 ----- 0.096 0.691 0.352 RESID 38 (E): -0.041 0.116 ----- -0.584 1.698 0.589 RESID 39 (R): -1.226 1.046 ----- 0.274 0.435 0.919 RESID 40 (L): 0.606 0.399 ----- -0.517 -2.035 0.977 RESID 41 (D): 3.007 0.079 ----- -1.082 -0.867 0.398 RESID 42 (N): 2.137 -0.022 ----- 0.657 0.632 0.391 RESID 43 (G): 4.541 ----- ----- -0.412 ----- 0.143 RESID 44 (T): -3.447 0.147 ----- -0.404 1.353 0.383 RESID 45 (S): -3.558 0.311 ----- 0.133 1.197 -0.134 RESID 46 (V): -0.912 0.171 ----- 0.105 0.633 0.052 RESID 47 (K): -0.993 -0.040 ----- 1.291 -0.589 0.255 RESID 48 (M): -0.537 0.495 ----- -0.029 -1.536 0.114 RESID 49 (D): 1.492 -0.100 ----- 0.783 0.036 -0.309 RESID 50 (Q): -1.746 ----- ----- ----- ----- 0.772 RESID 51 (H): ----- 0.386 ----- -1.328 ----- 0.044 RESID 52 (R): -0.736 0.682 ----- 0.486 -0.381 0.167 RESID 53 (G): 2.847 ----- ----- 0.574 ----- 0.212 RESID 54 (F): -2.582 0.433 ----- -0.489 2.400 0.730 RESID 55 (L): -1.551 0.248 ----- -0.038 0.133 0.522 RESID 56 (H): -1.172 0.424 ----- 0.266 -0.083 0.435 RESID 57 (N): -1.728 -0.185 ----- 1.624 -1.024 0.593 RESID 58 (Q): -0.320 0.130 ----- -0.979 1.697 0.595 RESID 59 (A): ----- 0.367 ----- 0.090 1.774 ----- RESID 60 (K): 3.998 -0.346 ----- -1.327 0.548 0.012 RESID 61 (N): 2.165 -0.466 ----- -0.168 -1.483 -0.072 RESID 62 (L): 6.177 -0.766 ----- 1.930 -0.073 0.374 RESID 63 (L): 0.415 0.037 ----- -0.244 -0.696 0.359 RESID 64 (C): -3.691 -0.368 ----- -1.457 0.049 -0.842 RESID 65 (G): -0.070 ----- ----- 0.576 ----- -0.168 RESID 66 (F): -1.472 -0.471 ----- -0.940 -0.624 0.057 RESID 67 (Y): 1.417 -0.501 ----- 2.904 -1.079 1.264 RESID 69 (R): 1.975 ----- ----- 2.511 -0.597 0.149 RESID 70 (H): 7.871 0.447 ----- 0.682 1.855 1.072 RESID 71 (A): 2.868 -0.686 ----- 1.160 -0.734 0.184 RESID 72 (E): 1.068 -0.788 ----- 1.892 -1.215 4.162 RESID 73 (L): -4.975 -0.435 ----- -1.748 -2.087 -1.304 RESID 74 (R): -0.537 ----- ----- 0.427 -0.303 -0.031 RESID 75 (F): -0.587 -0.594 ----- 1.296 -0.837 0.584 RESID 76 (L): -0.008 0.026 ----- 1.343 -1.449 -0.042 RESID 77 (D): 0.126 -0.343 ----- -0.253 -0.856 0.101 RESID 78 (L): 2.325 -0.268 ----- 0.402 0.781 0.123 RESID 79 (V): -3.155 -0.280 ----- 0.998 0.036 0.005 RESID 80 (P): ----- -0.362 ----- 1.437 -1.067 ----- RESID 81 (S): -0.127 0.082 ----- 0.065 0.456 0.183 RESID 82 (L): 2.129 -0.661 ----- 0.435 -2.727 0.460 RESID 83 (Q): -6.328 -0.202 ----- 0.207 -0.680 -0.463 RESID 84 (L): -1.903 -0.261 ----- -1.352 -2.632 0.662 RESID 85 (D): 2.408 -0.061 ----- -0.618 0.169 0.141 RESID 86 (P): ----- -0.435 ----- -0.049 -0.869 ----- RESID 87 (A): -1.310 0.300 ----- -1.878 0.584 0.560 RESID 88 (Q): 4.279 0.006 ----- -1.101 -1.494 -0.061 RESID 89 (I): -0.236 0.671 ----- -1.488 0.278 -0.201 RESID 90 (Y): 0.169 0.298 ----- -1.151 -0.906 0.508 RESID 91 (R): -0.879 0.157 ----- -1.203 -0.235 0.308 RESID 92 (V): 2.575 -0.072 ----- -1.127 0.079 1.124 RESID 93 (T): 0.073 0.562 ----- -0.772 0.350 0.103 RESID 94 (W): -3.573 0.774 ----- -2.936 2.755 -0.178 RESID 95 (F): -0.504 0.653 ----- -0.468 -1.240 1.085 RESID 96 (I): 2.654 0.915 ----- -1.776 5.654 1.408 RESID 97 (S): 3.458 -1.201 ----- 1.290 -0.268 0.661 RESID 98 (W): -6.761 0.068 ----- -2.162 3.307 -1.019 RESID 99 (S): -4.519 ----- ----- 0.688 -1.640 0.200 RESID 100 (P): ----- ----- ----- -0.791 1.801 ----- RESID 101 (C): 4.893 ----- ----- 2.329 1.226 0.325 RESID 102 (F): -7.873 ----- ----- 1.787 1.388 0.887 RESID 103 (S): -3.598 -0.454 ----- 1.611 -2.808 2.162 RESID 104 (W): -3.486 -1.091 ----- 0.443 -1.523 -0.847 RESID 105 (G): -1.637 ----- ----- -0.703 ----- -1.222 RESID 106 (C): -0.600 -0.462 ----- 4.108 2.699 -0.651 RESID 107 (A): -2.999 -0.140 ----- 1.462 0.204 0.212 RESID 108 (G): -3.115 ----- ----- -0.434 ----- 0.358 RESID 109 (E): 2.057 0.304 ----- -0.375 1.048 0.380 RESID 110 (V): 3.523 0.052 ----- 0.580 -0.040 1.601 RESID 111 (R): -0.202 0.040 ----- 0.027 -0.927 -0.040 RESID 112 (A): -0.431 0.151 ----- 0.385 -0.031 -0.101 RESID 113 (F): -0.229 0.268 ----- -0.338 0.232 0.506 RESID 114 (L): 0.526 0.037 ----- -1.064 -0.923 -0.114 RESID 115 (Q): 0.672 0.096 ----- 0.123 0.023 -0.277 RESID 116 (E): 1.747 0.071 ----- 1.128 -0.084 0.136 RESID 117 (N): 3.282 0.481 ----- -0.258 -1.686 -0.304 RESID 118 (T): -3.825 0.405 ----- -1.347 0.595 0.278 RESID 119 (H): 5.151 -0.565 ----- 2.007 1.609 1.467 RESID 120 (V): -0.638 -0.384 ----- 1.165 -1.701 -0.704 RESID 121 (R): -2.111 0.278 ----- -1.583 -0.395 0.039 RESID 122 (L): -0.279 -0.022 ----- 0.033 1.792 0.679 RESID 123 (R): 4.447 0.317 ----- -0.372 0.126 0.825 RESID 124 (I): -0.251 0.069 ----- 0.786 1.736 0.324 RESID 125 (F): -0.662 -0.212 ----- 0.136 0.278 1.254 RESID 126 (A): -3.142 0.796 ----- -2.211 1.622 0.605 RESID 127 (A): -1.982 0.385 ----- 1.594 -0.048 -0.063 RESID 128 (R): -9.380 ----- ----- -0.354 3.950 -0.779 RESID 129 (I): -2.500 -0.049 ----- 0.590 0.495 0.009 RESID 130 (Y): 1.907 0.783 ----- -0.203 -3.817 0.425 RESID 131 (D): -2.036 -0.724 ----- 1.544 -0.215 0.751 RESID 132 (Y): -7.176 -0.658 ----- -0.055 -0.837 -1.558 RESID 133 (D): 3.806 ----- ----- -2.005 1.742 -0.773 RESID 134 (P): ----- -0.591 ----- -0.189 0.437 ----- RESID 135 (L): 1.090 0.375 ----- -1.519 -1.944 0.732 RESID 136 (Y): -0.856 -0.027 ----- 0.960 0.798 0.027 RESID 137 (K): 2.943 ----- ----- 1.240 -0.761 0.290 RESID 138 (E): 2.612 ----- ----- 0.614 -1.731 0.457 RESID 139 (A): -3.290 -0.336 ----- 0.012 1.724 -0.094 RESID 140 (L): -2.433 ----- ----- 0.157 -0.577 -0.552 RESID 141 (Q): -0.523 -0.334 ----- 0.417 -1.181 0.747 RESID 142 (M): -2.163 0.102 ----- -0.632 0.324 0.019 RESID 143 (L): 0.687 0.386 ----- 0.055 -0.325 -0.436 RESID 144 (R): 2.118 0.547 ----- -0.139 -1.743 0.345 RESID 145 (D): 5.086 -0.098 ----- 0.835 -1.590 1.073 RESID 146 (A): -0.955 0.154 ----- -0.673 -0.469 -0.058 RESID 147 (G): 0.111 ----- ----- 0.063 ----- 0.227 RESID 148 (A): 0.157 0.314 ----- -0.368 -1.471 0.729 RESID 149 (Q): 2.334 -0.052 ----- -0.216 -1.349 0.034 RESID 150 (V): 5.292 -0.166 ----- 1.133 0.887 0.222 RESID 151 (S): -0.499 0.360 ----- -0.549 -0.526 0.484 RESID 152 (I): 1.012 0.758 ----- -4.572 -1.619 0.050 RESID 153 (M): -6.067 -0.644 ----- 2.789 2.054 0.284 RESID 154 (T): -0.363 0.227 ----- 0.490 1.238 1.631 RESID 155 (Y): 0.031 -0.087 ----- 2.652 1.473 0.926 RESID 156 (D): -2.491 0.505 ----- 0.323 0.275 -0.210 RESID 157 (E): -1.660 -0.055 ----- 1.446 1.677 -0.015 RESID 158 (F): -0.184 -0.057 ----- 1.538 1.405 0.020 RESID 159 (K): -0.428 0.169 ----- -0.622 -0.371 0.609 RESID 160 (H): -3.382 -0.049 ----- 1.218 -1.407 0.027 RESID 161 (C): 0.343 0.707 ----- 0.665 2.329 0.220 RESID 162 (W): 0.465 0.432 ----- -0.066 -0.133 0.193 RESID 163 (D): -6.691 0.285 ----- 0.619 0.152 0.380 RESID 164 (T): -3.722 -0.034 ----- -0.569 1.315 -0.535 RESID 165 (F): -1.333 -0.084 ----- 1.258 -0.034 1.133 RESID 166 (V): -0.952 -0.303 ----- 0.772 -3.927 -0.106 RESID 167 (D): -0.187 -0.691 ----- -2.268 -1.093 0.014 RESID 168 (H): -0.061 0.143 ----- -2.602 2.214 -0.880 RESID 169 (Q): 2.929 -0.227 ----- 0.238 -0.543 0.079 RESID 170 (G): 10.872 ----- ----- 0.364 ----- 6.369 RESID 171 (C): 1.394 -0.373 ----- 1.397 -1.170 0.990 RESID 172 (P): ----- -0.333 ----- -0.308 -0.051 ----- RESID 173 (F): 0.800 -0.388 ----- -1.578 -0.444 0.775 RESID 174 (Q): 4.192 -0.030 ----- -1.766 0.157 0.070 RESID 175 (P): ----- -0.729 ----- -0.294 ----- ----- RESID 176 (W): -5.783 -0.162 ----- -0.067 -0.921 -1.432 RESID 177 (D): -0.716 -0.094 ----- 0.920 1.559 0.139 RESID 178 (G): 1.691 ----- ----- 0.139 ----- 0.751 RESID 179 (L): -2.237 0.347 ----- 2.316 0.957 -0.688 RESID 180 (D): 0.596 0.270 ----- -0.448 0.894 0.091 RESID 181 (E): 3.671 0.165 ----- 0.076 -0.546 0.327 RESID 182 (H): 0.576 0.439 ----- -0.295 -0.795 0.477 RESID 183 (S): 0.652 0.492 ----- 1.696 2.192 -0.035 RESID 184 (Q): 1.734 0.103 ----- 0.226 0.604 0.839 RESID 185 (A): 1.058 0.140 ----- 0.444 0.167 0.484 RESID 186 (L): 1.487 0.277 ----- 0.342 1.463 0.393 RESID 187 (S): 2.363 -0.102 ----- 1.364 0.751 0.218 RESID 188 (G): 0.049 ----- ----- 0.244 ----- 0.207 RESID 189 (R): 1.054 0.179 ----- 0.562 0.349 0.445 RESID 190 (L): -0.781 0.162 ----- -0.020 -0.531 0.943 RESID 191 (R): 0.986 0.054 ----- 0.872 0.427 -0.202 RESID 192 (A): -2.393 -0.038 ----- 0.779 -1.692 -0.053 RESID 193 (I): -1.224 -0.036 ----- 0.689 1.087 -0.100 RESID 194 (L): -2.132 0.153 ----- 0.258 -1.114 -0.078 RESID 195 (Q): 2.718 0.520 ----- -1.646 1.599 -0.229 RESID 196 (N): -0.279 0.252 ----- -0.639 -0.087 -0.501 RESID 197 (Q): -1.812 -0.086 ----- 0.285 -0.033 -0.105 RESID 198 (G): -1.779 ----- ----- 0.084 ----- -0.401 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 182 Average Difference: 0.208 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 193 Average Difference: -0.045 +/- 0.404 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: 1.185 ppm Count: 195 Average Difference: -0.107 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 178 Average Difference: -0.110 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.848 ppm Count: 184 Average Difference: -0.229 +/- 0.818 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.363 0.011 RESID 2 (E): CA 56.348 56.348 56.017 0.331 RESID 2 (E): CB 30.453 30.453 28.043 2.410 RESID 3 (A): N 125.932 125.932 126.149 -0.217 RESID 3 (A): HA 4.350 4.350 4.514 -0.164 RESID 3 (A): CA 52.407 52.407 52.164 0.243 RESID 3 (A): CB 19.580 19.580 20.027 -0.448 RESID 3 (A): H 8.526 8.526 7.868 0.658 RESID 4 (S): N 116.729 116.729 116.016 0.713 RESID 4 (S): HA 4.766 4.766 4.780 -0.014 RESID 4 (S): CA 56.283 56.283 55.574 0.709 RESID 4 (S): CB 63.278 63.278 63.672 -0.394 RESID 4 (S): H 8.397 8.397 8.399 -0.002 RESID 5 (P): HA 4.446 4.446 4.547 -0.101 RESID 5 (P): CA 63.306 63.306 62.999 0.307 RESID 5 (P): CB 32.097 32.097 31.939 0.159 RESID 6 (A): N 124.236 124.236 123.102 1.134 RESID 6 (A): HA 4.333 4.333 4.151 0.182 RESID 6 (A): CA 52.563 52.563 52.293 0.270 RESID 6 (A): CB 19.334 19.334 17.530 1.804 RESID 6 (A): H 8.411 8.411 8.354 0.057 RESID 7 (S): N 114.497 114.497 114.545 -0.048 RESID 7 (S): HA 4.475 4.475 4.256 0.219 RESID 7 (S): CA 58.258 58.258 59.184 -0.925 RESID 7 (S): CB 64.174 64.174 63.307 0.867 RESID 7 (S): H 8.195 8.195 7.992 0.203 RESID 8 (G): N 110.497 110.497 111.866 -1.369 RESID 8 (G): CA 44.846 44.846 44.445 0.401 RESID 8 (G): H 8.226 8.226 8.349 -0.123 RESID 9 (P): HA 4.449 4.449 4.325 0.124 RESID 9 (P): CA 63.434 63.434 63.220 0.214 RESID 9 (P): CB 32.193 32.193 32.413 -0.219 RESID 10 (R): N 120.534 120.534 119.279 1.255 RESID 10 (R): HA 4.341 4.341 4.622 -0.281 RESID 10 (R): CA 56.016 56.016 55.849 0.168 RESID 10 (R): CB 30.809 30.809 32.983 -2.174 RESID 10 (R): H 8.469 8.469 8.187 0.282 RESID 11 (H): HA 4.825 4.825 4.788 0.037 RESID 11 (H): CA 55.461 55.461 55.634 -0.173 RESID 11 (H): CB 30.191 30.191 30.676 -0.485 RESID 12 (L): N 122.284 122.284 121.705 0.579 RESID 12 (L): CA 53.609 53.609 53.054 0.555 RESID 12 (L): CB 45.030 45.030 43.296 1.734 RESID 12 (L): H 8.250 8.250 7.941 0.309 RESID 13 (M): N 121.493 121.493 116.638 4.855 RESID 13 (M): HA 4.038 4.038 4.601 -0.563 RESID 13 (M): CA 54.449 54.449 55.262 -0.813 RESID 13 (M): CB 35.015 35.015 33.721 1.294 RESID 13 (M): H 8.955 8.955 7.662 1.293 RESID 14 (D): N 127.113 127.113 119.901 7.212 RESID 14 (D): HA 4.100 4.100 4.863 -0.763 RESID 14 (D): CA 52.456 52.456 52.926 -0.470 RESID 14 (D): CB 42.510 42.510 40.563 1.947 RESID 14 (D): H 8.514 8.514 8.622 -0.108 RESID 15 (P): HA 3.853 3.853 4.205 -0.352 RESID 15 (P): CA 66.654 66.654 66.567 0.087 RESID 15 (P): CB 31.651 31.651 32.203 -0.552 RESID 16 (H): N 115.776 115.776 116.252 -0.476 RESID 16 (H): HA 4.278 4.278 4.433 -0.155 RESID 16 (H): CA 58.918 58.918 59.895 -0.977 RESID 16 (H): CB 29.208 29.208 29.754 -0.546 RESID 16 (H): H 8.591 8.591 8.429 0.162 RESID 17 (I): N 122.675 122.675 119.759 2.916 RESID 17 (I): HA 3.484 3.484 3.768 -0.284 RESID 17 (I): CA 63.226 63.226 64.872 -1.646 RESID 17 (I): CB 36.097 36.097 36.990 -0.893 RESID 17 (I): H 7.558 7.558 7.507 0.051 RESID 18 (F): N 120.513 120.513 121.045 -0.532 RESID 18 (F): HA 4.003 4.003 4.352 -0.349 RESID 18 (F): CA 62.804 62.804 62.112 0.692 RESID 18 (F): CB 39.640 39.640 39.402 0.238 RESID 18 (F): H 7.831 7.831 8.069 -0.238 RESID 19 (T): N 114.555 114.555 115.140 -0.585 RESID 19 (T): HA 3.657 3.657 4.228 -0.571 RESID 19 (T): CA 66.485 66.485 66.632 -0.147 RESID 19 (T): CB 68.345 68.345 68.489 -0.144 RESID 19 (T): H 9.036 9.036 8.317 0.719 RESID 20 (S): N 113.030 113.030 116.514 -3.484 RESID 20 (S): HA 4.062 4.062 4.024 0.038 RESID 20 (S): CA 60.610 60.610 61.535 -0.925 RESID 20 (S): CB 63.843 63.843 62.637 1.206 RESID 20 (S): H 7.809 7.809 8.323 -0.514 RESID 21 (N): N 115.629 115.629 121.613 -5.984 RESID 21 (N): HA 4.411 4.411 4.306 0.105 RESID 21 (N): CA 56.989 56.989 55.643 1.346 RESID 21 (N): CB 41.580 41.580 38.498 3.082 RESID 21 (N): H 7.362 7.362 7.543 -0.181 RESID 22 (F): N 117.773 117.773 116.136 1.637 RESID 22 (F): HA 4.273 4.273 4.611 -0.338 RESID 22 (F): CA 56.460 56.460 57.542 -1.082 RESID 22 (F): CB 37.830 37.830 38.184 -0.354 RESID 22 (F): H 8.296 8.296 8.310 -0.014 RESID 23 (N): N 115.026 115.026 119.407 -4.381 RESID 23 (N): HA 4.529 4.529 4.646 -0.117 RESID 23 (N): CA 53.642 53.642 53.231 0.411 RESID 23 (N): CB 36.623 36.623 38.588 -1.965 RESID 23 (N): H 6.097 6.097 7.516 -1.419 RESID 24 (N): N 122.900 122.900 117.411 5.489 RESID 24 (N): HA 4.433 4.433 4.483 -0.050 RESID 24 (N): CA 53.273 53.273 54.209 -0.936 RESID 24 (N): CB 37.892 37.892 37.941 -0.049 RESID 24 (N): H 7.083 7.083 7.869 -0.786 RESID 25 (G): N 105.587 105.587 107.568 -1.981 RESID 25 (G): CA 44.865 44.865 44.861 0.004 RESID 25 (G): H 8.520 8.520 8.188 0.332 RESID 26 (I): N 120.182 120.182 120.904 -0.722 RESID 26 (I): HA 4.174 4.174 4.614 -0.440 RESID 26 (I): CA 60.443 60.443 58.461 1.982 RESID 26 (I): CB 40.515 40.515 39.344 1.171 RESID 26 (I): H 6.944 6.944 7.568 -0.624 RESID 27 (G): N 111.665 111.665 107.301 4.364 RESID 27 (G): CA 45.319 45.319 44.989 0.330 RESID 27 (G): H 8.457 8.457 8.079 0.378 RESID 28 (R): N 117.565 117.565 119.118 -1.553 RESID 28 (R): CA 53.565 53.565 54.569 -1.004 RESID 28 (R): H 6.741 6.741 8.311 -1.570 RESID 29 (H): CA 58.003 58.003 55.559 2.444 RESID 29 (H): CB 29.044 29.044 29.394 -0.350 RESID 29 (H): H 8.636 8.636 7.872 0.764 RESID 30 (K): N 119.344 119.344 123.707 -4.363 RESID 30 (K): HA 4.421 4.421 4.410 0.011 RESID 30 (K): CA 56.864 56.864 56.286 0.578 RESID 30 (K): CB 35.191 35.191 33.494 1.697 RESID 30 (K): H 7.870 7.870 7.742 0.128 RESID 31 (T): N 118.233 118.233 111.547 6.686 RESID 31 (T): HA 4.125 4.125 3.692 0.433 RESID 31 (T): CA 63.175 63.175 62.970 0.205 RESID 31 (T): H 8.436 8.436 7.085 1.351 RESID 32 (Y): N 124.026 124.026 120.476 3.550 RESID 32 (Y): HA 4.936 4.936 5.149 -0.213 RESID 32 (Y): CA 57.501 57.501 57.143 0.358 RESID 32 (Y): CB 44.404 44.404 42.991 1.413 RESID 32 (Y): H 8.244 8.244 8.658 -0.414 RESID 33 (L): N 125.428 125.428 124.483 0.945 RESID 33 (L): HA 5.079 5.079 5.394 -0.315 RESID 33 (L): CA 54.838 54.838 53.112 1.726 RESID 33 (L): CB 46.984 46.984 45.507 1.477 RESID 33 (L): H 9.232 9.232 8.604 0.628 RESID 34 (C): N 125.975 125.975 125.586 0.389 RESID 34 (C): HA 5.006 5.006 4.948 0.058 RESID 34 (C): CA 57.145 57.145 55.892 1.254 RESID 34 (C): CB 28.302 28.302 26.918 1.384 RESID 34 (C): H 9.640 9.640 8.748 0.892 RESID 35 (Y): N 121.183 121.183 121.694 -0.511 RESID 35 (Y): HA 6.488 6.488 5.626 0.862 RESID 35 (Y): CA 54.782 54.782 54.869 -0.087 RESID 35 (Y): CB 43.090 43.090 41.057 2.033 RESID 35 (Y): H 9.094 9.094 8.458 0.636 RESID 36 (E): N 115.538 115.538 122.159 -6.621 RESID 36 (E): HA 5.435 5.435 4.897 0.538 RESID 36 (E): CA 55.391 55.391 54.425 0.966 RESID 36 (E): CB 34.544 34.544 34.354 0.190 RESID 36 (E): H 8.977 8.977 8.521 0.456 RESID 37 (V): N 121.600 121.600 126.537 -4.937 RESID 37 (V): HA 5.159 5.159 4.386 0.773 RESID 37 (V): CA 62.048 62.048 62.804 -0.756 RESID 37 (V): CB 35.070 35.070 33.468 1.603 RESID 37 (V): H 9.271 9.271 8.869 0.402 RESID 38 (E): N 125.227 125.227 126.837 -1.610 RESID 38 (E): HA 5.218 5.218 5.304 -0.086 RESID 38 (E): CA 54.252 54.252 55.020 -0.768 RESID 38 (E): CB 34.927 34.927 33.419 1.508 RESID 38 (E): H 9.114 9.114 8.498 0.616 RESID 39 (R): N 124.872 124.872 125.808 -0.936 RESID 39 (R): HA 5.365 5.365 4.676 0.689 RESID 39 (R): CA 55.247 55.247 54.998 0.249 RESID 39 (R): CB 32.565 32.565 32.588 -0.023 RESID 39 (R): H 9.215 9.215 8.425 0.790 RESID 40 (L): N 126.510 126.510 126.312 0.198 RESID 40 (L): HA 4.753 4.753 4.142 0.611 RESID 40 (L): CA 54.323 54.323 56.213 -1.890 RESID 40 (L): CB 40.843 40.843 41.364 -0.521 RESID 40 (L): H 8.659 8.659 7.750 0.909 RESID 41 (D): N 124.410 124.410 125.208 -0.798 RESID 41 (D): HA 4.793 4.793 4.744 0.049 RESID 41 (D): CA 53.218 53.218 53.816 -0.598 RESID 41 (D): CB 41.733 41.733 42.288 -0.555 RESID 41 (D): H 8.575 8.575 8.285 0.290 RESID 42 (N): N 123.319 123.319 122.189 1.130 RESID 42 (N): HA 4.420 4.420 4.355 0.065 RESID 42 (N): CA 54.173 54.173 53.584 0.589 RESID 42 (N): CB 37.847 37.847 38.480 -0.633 RESID 42 (N): H 9.048 9.048 9.081 -0.033 RESID 43 (G): N 106.044 106.044 102.726 3.318 RESID 43 (G): CA 45.394 45.394 45.755 -0.361 RESID 43 (G): H 8.548 8.548 8.585 -0.037 RESID 44 (T): N 115.893 115.893 118.378 -2.485 RESID 44 (T): HA 4.524 4.524 4.488 0.036 RESID 44 (T): CA 61.285 61.285 61.458 -0.173 RESID 44 (T): CB 70.572 70.572 70.362 0.210 RESID 44 (T): H 7.833 7.833 7.696 0.137 RESID 45 (S): N 119.589 119.589 122.600 -3.011 RESID 45 (S): HA 4.804 4.804 4.785 0.018 RESID 45 (S): CA 58.080 58.080 57.501 0.579 RESID 45 (S): CB 64.265 64.265 63.403 0.862 RESID 45 (S): H 8.590 8.590 8.687 -0.097 RESID 46 (V): N 125.827 125.827 127.036 -1.209 RESID 46 (V): HA 4.293 4.293 4.267 0.026 RESID 46 (V): CA 61.843 61.843 62.007 -0.164 RESID 46 (V): CB 33.517 33.517 33.070 0.447 RESID 46 (V): H 9.034 9.034 8.181 0.853 RESID 47 (K): N 126.528 126.528 126.622 -0.094 RESID 47 (K): HA 4.285 4.285 4.960 -0.675 RESID 47 (K): CA 57.665 57.665 55.494 2.171 RESID 47 (K): CB 32.792 32.792 33.602 -0.810 RESID 47 (K): H 8.738 8.738 8.418 0.320 RESID 48 (M): N 122.645 122.645 122.631 0.014 RESID 48 (M): HA 5.195 5.195 4.711 0.484 RESID 48 (M): CA 54.747 54.747 55.208 -0.461 RESID 48 (M): CB 32.379 32.379 34.641 -2.262 RESID 48 (M): H 8.334 8.334 8.083 0.251 RESID 49 (D): N 123.713 123.713 120.992 2.721 RESID 49 (D): HA 4.424 4.424 4.515 -0.091 RESID 49 (D): CA 56.610 56.610 56.338 0.272 RESID 49 (D): CB 41.034 41.034 41.226 -0.192 RESID 49 (D): H 8.575 8.575 8.704 -0.129 RESID 50 (Q): N 117.540 117.540 117.612 -0.072 RESID 50 (Q): H 9.110 9.110 8.423 0.687 RESID 51 (H): HA 5.151 5.151 4.742 0.409 RESID 51 (H): CA 54.834 54.834 56.271 -1.437 RESID 51 (H): H 8.031 8.031 8.156 -0.125 RESID 52 (R): N 117.888 117.888 119.523 -1.635 RESID 52 (R): HA 5.237 5.237 4.408 0.829 RESID 52 (R): CA 55.055 55.055 54.805 0.250 RESID 52 (R): CB 33.054 33.054 32.824 0.230 RESID 52 (R): H 7.685 7.685 7.441 0.244 RESID 53 (G): N 108.573 108.573 105.537 3.036 RESID 53 (G): CA 45.708 45.708 45.287 0.421 RESID 53 (G): H 7.529 7.529 7.251 0.278 RESID 54 (F): N 113.146 113.146 115.837 -2.691 RESID 54 (F): HA 5.995 5.995 5.622 0.373 RESID 54 (F): CA 55.856 55.856 56.592 -0.736 RESID 54 (F): CB 44.363 44.363 41.870 2.493 RESID 54 (F): H 8.287 8.287 7.941 0.346 RESID 55 (L): N 119.389 119.389 119.483 -0.094 RESID 55 (L): HA 4.695 4.695 4.483 0.212 RESID 55 (L): CA 53.712 53.712 53.244 0.468 RESID 55 (L): CB 46.628 46.628 46.551 0.077 RESID 55 (L): H 9.452 9.452 8.918 0.534 RESID 56 (H): N 114.176 114.176 115.422 -1.246 RESID 56 (H): HA 5.439 5.439 4.921 0.518 RESID 56 (H): CA 53.465 53.465 53.166 0.299 RESID 56 (H): CB 31.467 31.467 32.470 -1.003 RESID 56 (H): H 7.709 7.709 7.411 0.298 RESID 57 (N): N 116.522 116.522 120.539 -4.017 RESID 57 (N): HA 4.415 4.415 4.346 0.069 RESID 57 (N): CA 54.184 54.184 53.770 0.413 RESID 57 (N): CB 38.662 38.662 39.810 -1.148 RESID 57 (N): H 8.684 8.684 7.882 0.802 RESID 58 (Q): N 122.850 122.850 120.051 2.799 RESID 58 (Q): HA 4.389 4.389 3.645 0.744 RESID 58 (Q): CA 54.853 54.853 58.522 -3.669 RESID 58 (Q): CB 30.382 30.382 28.581 1.801 RESID 58 (Q): H 9.099 9.099 8.151 0.948 RESID 59 (A): HA 4.300 4.300 3.987 0.313 RESID 59 (A): CA 52.504 52.504 52.201 0.303 RESID 59 (A): CB 19.421 19.421 19.374 0.047 RESID 60 (K): N 119.998 119.998 122.133 -2.135 RESID 60 (K): HA 3.776 3.776 4.224 -0.448 RESID 60 (K): CA 56.301 56.301 57.052 -0.751 RESID 60 (K): CB 32.816 32.816 32.707 0.109 RESID 60 (K): H 8.344 8.344 8.581 -0.237 RESID 61 (N): N 119.688 119.688 121.876 -2.188 RESID 61 (N): HA 4.455 4.455 4.817 -0.362 RESID 61 (N): CA 52.904 52.904 53.218 -0.314 RESID 61 (N): CB 38.537 38.537 40.083 -1.546 RESID 61 (N): H 8.643 8.643 8.723 -0.080 RESID 62 (L): N 124.761 124.761 123.595 1.166 RESID 62 (L): HA 3.934 3.934 4.472 -0.538 RESID 62 (L): CA 57.245 57.245 55.386 1.859 RESID 62 (L): CB 40.943 40.943 41.478 -0.535 RESID 62 (L): H 8.873 8.873 8.791 0.082 RESID 63 (L): N 120.312 120.312 120.408 -0.096 RESID 63 (L): HA 4.199 4.199 4.141 0.058 RESID 63 (L): CA 57.077 57.077 57.465 -0.388 RESID 63 (L): CB 41.257 41.257 41.583 -0.326 RESID 63 (L): H 8.145 8.145 8.198 -0.053 RESID 64 (C): N 113.898 113.898 115.117 -1.219 RESID 64 (C): HA 4.171 4.171 4.480 -0.309 RESID 64 (C): CA 57.784 57.784 59.749 -1.965 RESID 64 (C): CB 28.718 28.718 30.109 -1.391 RESID 64 (C): H 7.376 7.376 7.660 -0.284 RESID 65 (G): N 108.894 108.894 107.475 1.419 RESID 65 (G): CA 45.983 45.983 44.970 1.013 RESID 65 (G): H 7.789 7.789 7.536 0.253 RESID 66 (F): N 118.711 118.711 118.591 0.120 RESID 66 (F): HA 3.917 3.917 3.995 -0.078 RESID 66 (F): CA 55.940 55.940 59.265 -3.325 RESID 66 (F): CB 40.268 40.268 38.151 2.117 RESID 66 (F): H 7.699 7.699 7.864 -0.165 RESID 67 (Y): N 124.623 124.623 124.321 0.302 RESID 67 (Y): HA 4.300 4.300 4.640 -0.340 RESID 67 (Y): CA 58.764 58.764 57.231 1.533 RESID 67 (Y): CB 38.153 38.153 39.613 -1.460 RESID 67 (Y): H 8.568 8.568 8.326 0.242 RESID 69 (R): N 121.427 121.427 122.868 -1.441 RESID 69 (R): CA 57.057 57.057 54.459 2.598 RESID 69 (R): CB 32.296 32.296 34.572 -2.276 RESID 69 (R): H 8.313 8.313 8.430 -0.117 RESID 70 (H): N 128.351 128.351 120.270 8.081 RESID 70 (H): HA 4.782 4.782 4.749 0.033 RESID 70 (H): CA 56.716 56.716 55.256 1.460 RESID 70 (H): CB 31.776 31.776 30.139 1.637 RESID 70 (H): H 9.182 9.182 8.043 1.139 RESID 71 (A): N 125.649 125.649 127.253 -1.604 RESID 71 (A): HA 3.357 3.357 3.764 -0.407 RESID 71 (A): CA 55.782 55.782 55.823 -0.041 RESID 71 (A): CB 18.010 18.010 18.745 -0.735 RESID 71 (A): H 8.968 8.968 9.005 -0.037 RESID 72 (E): N 119.941 119.941 117.717 2.224 RESID 72 (E): HA 2.977 2.977 3.737 -0.760 RESID 72 (E): CA 60.956 60.956 59.146 1.810 RESID 72 (E): CB 28.006 28.006 29.140 -1.134 RESID 72 (E): H 12.692 12.692 8.597 4.095 RESID 73 (L): N 114.882 114.882 121.279 -6.397 RESID 73 (L): HA 3.585 3.585 4.175 -0.590 RESID 73 (L): CA 56.661 56.661 57.860 -1.199 RESID 73 (L): CB 39.245 39.245 41.621 -2.376 RESID 73 (L): H 6.637 6.637 7.925 -1.288 RESID 74 (R): N 117.799 117.799 118.072 -0.273 RESID 74 (R): CA 59.042 59.042 59.183 -0.141 RESID 74 (R): CB 29.175 29.175 30.069 -0.894 RESID 74 (R): H 7.556 7.556 7.948 -0.392 RESID 75 (F): N 119.783 119.783 118.082 1.701 RESID 75 (F): HA 3.561 3.561 4.156 -0.595 RESID 75 (F): CA 61.674 61.674 59.176 2.498 RESID 75 (F): CB 38.038 38.038 39.319 -1.281 RESID 75 (F): H 8.233 8.233 7.486 0.747 RESID 76 (L): N 119.526 119.526 120.911 -1.385 RESID 76 (L): HA 3.558 3.558 3.518 0.040 RESID 76 (L): CA 58.039 58.039 57.087 0.952 RESID 76 (L): CB 39.016 39.016 40.310 -1.294 RESID 76 (L): H 7.629 7.629 7.994 -0.365 RESID 77 (D): N 118.215 118.215 118.983 -0.768 RESID 77 (D): HA 4.158 4.158 4.333 -0.175 RESID 77 (D): CA 56.400 56.400 56.734 -0.334 RESID 77 (D): CB 40.368 40.368 41.182 -0.814 RESID 77 (D): H 8.190 8.190 7.468 0.722 RESID 78 (L): N 117.496 117.496 118.962 -1.466 RESID 78 (L): HA 4.290 4.290 4.207 0.083 RESID 78 (L): CA 54.985 54.985 54.429 0.556 RESID 78 (L): CB 42.401 42.401 42.307 0.094 RESID 78 (L): H 7.252 7.252 7.639 -0.387 RESID 79 (V): N 120.915 120.915 121.895 -0.980 RESID 79 (V): HA 3.223 3.223 3.591 -0.368 RESID 79 (V): CA 68.528 68.528 68.113 0.415 RESID 79 (V): CB 29.120 29.120 28.811 0.309 RESID 79 (V): H 7.179 7.179 6.865 0.314 RESID 80 (P): HA 3.975 3.975 4.311 -0.337 RESID 80 (P): CA 66.787 66.787 65.498 1.289 RESID 80 (P): CB 29.808 29.808 31.096 -1.288 RESID 81 (S): N 112.727 112.727 111.747 0.980 RESID 81 (S): HA 4.314 4.314 4.367 -0.053 RESID 81 (S): CA 60.618 60.618 60.164 0.454 RESID 81 (S): CB 63.450 63.450 63.536 -0.086 RESID 81 (S): H 7.828 7.828 7.685 0.143 RESID 82 (L): N 120.918 120.918 119.450 1.468 RESID 82 (L): HA 3.874 3.874 4.827 -0.953 RESID 82 (L): CA 55.492 55.492 54.935 0.557 RESID 82 (L): CB 40.211 40.211 44.033 -3.822 RESID 82 (L): H 7.912 7.912 7.860 0.052 RESID 83 (Q): N 111.397 111.397 115.623 -4.226 RESID 83 (Q): HA 3.808 3.808 3.926 -0.118 RESID 83 (Q): CA 56.166 56.166 56.163 0.003 RESID 83 (Q): CB 26.668 26.668 25.696 0.972 RESID 83 (Q): H 7.458 7.458 7.945 -0.487 RESID 84 (L): N 118.520 118.520 121.283 -2.763 RESID 84 (L): HA 3.719 3.719 4.114 -0.395 RESID 84 (L): CA 54.742 54.742 54.903 -0.161 RESID 84 (L): CB 39.245 39.245 41.035 -1.790 RESID 84 (L): H 8.736 8.736 8.234 0.502 RESID 85 (D): N 126.187 126.187 127.507 -1.320 RESID 85 (D): HA 4.883 4.883 4.730 0.153 RESID 85 (D): CA 51.346 51.346 52.154 -0.808 RESID 85 (D): CB 42.948 42.948 42.433 0.515 RESID 85 (D): H 8.415 8.415 7.842 0.573 RESID 86 (P): HA 3.928 3.928 3.520 0.408 RESID 86 (P): CA 63.638 63.638 63.499 0.139 RESID 86 (P): CB 31.286 31.286 32.044 -0.757 RESID 87 (A): N 121.030 121.030 121.561 -0.531 RESID 87 (A): HA 4.418 4.418 4.046 0.372 RESID 87 (A): CA 52.172 52.172 54.167 -1.996 RESID 87 (A): CB 19.348 19.348 18.521 0.827 RESID 87 (A): H 8.504 8.504 8.236 0.268 RESID 88 (Q): N 119.601 119.601 116.114 3.487 RESID 88 (Q): HA 4.522 4.522 4.445 0.077 RESID 88 (Q): CA 53.434 53.434 54.408 -0.974 RESID 88 (Q): CB 30.049 30.049 30.683 -0.635 RESID 88 (Q): H 8.125 8.125 8.330 -0.205 RESID 89 (I): N 118.195 118.195 117.746 0.449 RESID 89 (I): HA 4.969 4.969 5.200 -0.231 RESID 89 (I): CA 59.541 59.541 59.971 -0.430 RESID 89 (I): CB 39.252 39.252 40.264 -1.012 RESID 89 (I): H 8.099 8.099 8.032 0.067 RESID 90 (Y): N 122.421 122.421 121.275 1.146 RESID 90 (Y): HA 5.361 5.361 5.284 0.077 RESID 90 (Y): CA 56.040 56.040 57.155 -1.115 RESID 90 (Y): CB 42.826 42.826 42.461 0.365 RESID 90 (Y): H 8.892 8.892 8.288 0.604 RESID 91 (R): N 121.043 121.043 123.028 -1.985 RESID 91 (R): HA 5.243 5.243 4.811 0.432 RESID 91 (R): CA 54.535 54.535 55.148 -0.613 RESID 91 (R): CB 33.132 33.132 31.544 1.588 RESID 91 (R): H 9.327 9.327 9.361 -0.034 RESID 92 (V): N 132.287 132.287 126.963 5.324 RESID 92 (V): HA 4.924 4.924 5.126 -0.202 RESID 92 (V): CA 60.905 60.905 60.242 0.663 RESID 92 (V): CB 32.853 32.853 34.616 -1.763 RESID 92 (V): H 9.668 9.668 8.574 1.094 RESID 93 (T): N 124.468 124.468 126.104 -1.636 RESID 93 (T): HA 5.264 5.264 4.734 0.530 RESID 93 (T): CA 61.616 61.616 62.694 -1.079 RESID 93 (T): CB 70.082 70.082 69.581 0.501 RESID 93 (T): H 9.381 9.381 8.961 0.420 RESID 94 (W): N 124.491 124.491 127.875 -3.384 RESID 94 (W): HA 5.666 5.666 4.959 0.707 RESID 94 (W): CA 52.205 52.205 55.151 -2.946 RESID 94 (W): CB 33.668 33.668 30.886 2.782 RESID 94 (W): H 9.071 9.071 9.224 -0.153 RESID 95 (F): N 122.179 122.179 122.658 -0.479 RESID 95 (F): HA 5.670 5.670 5.003 0.667 RESID 95 (F): CA 56.774 56.774 57.216 -0.442 RESID 95 (F): CB 39.449 39.449 40.513 -1.064 RESID 95 (F): H 9.578 9.578 8.489 1.089 RESID 96 (I): N 125.072 125.072 122.107 2.965 RESID 96 (I): HA 5.973 5.973 5.201 0.772 RESID 96 (I): CA 58.427 58.427 59.941 -1.514 RESID 96 (I): CB 45.073 45.073 39.875 5.198 RESID 96 (I): H 9.816 9.816 8.501 1.315 RESID 97 (S): N 124.020 124.020 119.767 4.253 RESID 97 (S): HA 3.623 3.623 4.743 -1.120 RESID 97 (S): CA 61.750 61.750 60.301 1.449 RESID 97 (S): CB 63.711 63.711 63.843 -0.132 RESID 97 (S): H 9.156 9.156 8.473 0.683 RESID 98 (W): N 114.829 114.829 121.383 -6.554 RESID 98 (W): HA 5.339 5.339 5.192 0.147 RESID 98 (W): CA 54.671 54.671 57.237 -2.566 RESID 98 (W): CB 34.751 34.751 31.500 3.251 RESID 98 (W): H 6.619 6.619 7.947 -1.328 RESID 99 (S): N 115.444 115.444 117.886 -2.442 RESID 99 (S): CA 58.045 58.045 57.703 0.342 RESID 99 (S): CB 61.927 61.927 63.634 -1.707 RESID 99 (S): H 8.590 8.590 8.294 0.296 RESID 100 (P): CA 61.925 61.925 63.548 -1.623 RESID 100 (P): CB 34.796 34.796 32.458 2.338 RESID 101 (C): N 121.768 121.768 114.802 6.966 RESID 101 (C): CA 58.659 58.659 58.367 0.292 RESID 101 (C): CB 30.189 30.189 29.288 0.901 RESID 101 (C): H 8.686 8.686 8.227 0.459 RESID 102 (F): N 115.031 115.031 120.212 -5.181 RESID 102 (F): CA 58.960 58.960 56.387 2.573 RESID 102 (F): CB 40.157 40.157 42.045 -1.888 RESID 102 (F): H 9.318 9.318 7.674 1.644 RESID 103 (S): N 119.552 119.552 121.679 -2.127 RESID 103 (S): HA 3.713 3.713 4.172 -0.459 RESID 103 (S): CA 63.368 63.368 62.520 0.848 RESID 103 (S): CB 60.539 60.539 63.285 -2.746 RESID 103 (S): H 10.858 10.858 9.134 1.724 RESID 104 (W): N 117.909 117.909 119.570 -1.661 RESID 104 (W): HA 3.776 3.776 4.790 -1.014 RESID 104 (W): CA 59.214 59.214 58.306 0.908 RESID 104 (W): CB 27.886 27.886 29.483 -1.597 RESID 104 (W): H 7.880 7.880 8.783 -0.903 RESID 105 (G): N 106.359 106.359 108.757 -2.398 RESID 105 (G): CA 46.081 46.081 47.031 -0.950 RESID 105 (G): H 7.468 7.468 8.717 -1.249 RESID 106 (C): N 120.359 120.359 121.552 -1.193 RESID 106 (C): HA 3.859 3.859 4.574 -0.715 RESID 106 (C): CA 67.102 67.102 62.842 4.260 RESID 106 (C): CB 28.718 28.718 26.397 2.321 RESID 106 (C): H 7.366 7.366 8.454 -1.088 RESID 107 (A): N 119.725 119.725 122.715 -2.990 RESID 107 (A): HA 3.865 3.865 4.112 -0.247 RESID 107 (A): CA 56.934 56.934 55.193 1.741 RESID 107 (A): CB 18.443 18.443 18.020 0.423 RESID 107 (A): H 8.719 8.719 8.586 0.133 RESID 108 (G): N 103.829 103.829 107.464 -3.635 RESID 108 (G): CA 46.894 46.894 47.228 -0.334 RESID 108 (G): H 8.555 8.555 8.389 0.166 RESID 109 (E): N 123.162 123.162 122.308 0.854 RESID 109 (E): HA 4.266 4.266 4.108 0.158 RESID 109 (E): CA 59.292 59.292 59.194 0.098 RESID 109 (E): CB 30.382 30.382 29.776 0.606 RESID 109 (E): H 8.023 8.023 7.746 0.277 RESID 110 (V): N 121.866 121.866 119.663 2.203 RESID 110 (V): HA 3.699 3.699 3.757 -0.058 RESID 110 (V): CA 67.043 67.043 66.132 0.911 RESID 110 (V): CB 31.006 31.006 31.467 -0.461 RESID 110 (V): H 8.942 8.942 8.056 0.886 RESID 111 (R): N 120.587 120.587 120.775 -0.188 RESID 111 (R): HA 3.786 3.786 3.790 -0.004 RESID 111 (R): CA 60.081 60.081 59.966 0.115 RESID 111 (R): CB 29.175 29.175 30.016 -0.841 RESID 111 (R): H 8.653 8.653 8.470 0.183 RESID 112 (A): N 120.687 120.687 121.246 -0.559 RESID 112 (A): HA 4.134 4.134 4.017 0.117 RESID 112 (A): CA 55.418 55.418 55.056 0.362 RESID 112 (A): CB 17.991 17.991 18.072 -0.081 RESID 112 (A): H 7.875 7.875 7.923 -0.048 RESID 113 (F): N 118.950 118.950 119.700 -0.750 RESID 113 (F): HA 4.337 4.337 4.104 0.233 RESID 113 (F): CA 61.376 61.376 62.038 -0.662 RESID 113 (F): CB 39.387 39.387 39.111 0.276 RESID 113 (F): H 8.139 8.139 7.702 0.437 RESID 114 (L): N 120.595 120.595 119.292 1.303 RESID 114 (L): HA 3.800 3.800 3.780 0.020 RESID 114 (L): CA 57.133 57.133 58.463 -1.330 RESID 114 (L): CB 40.909 40.909 41.685 -0.776 RESID 114 (L): H 8.639 8.639 8.354 0.285 RESID 115 (Q): N 117.666 117.666 117.305 0.361 RESID 115 (Q): HA 4.023 4.023 3.985 0.038 RESID 115 (Q): CA 58.386 58.386 58.446 -0.060 RESID 115 (Q): CB 28.538 28.538 28.491 0.046 RESID 115 (Q): H 8.167 8.167 8.339 -0.172 RESID 116 (E): N 115.380 115.380 116.975 -1.595 RESID 116 (E): HA 4.322 4.322 4.322 0.000 RESID 116 (E): CA 57.062 57.062 56.432 0.630 RESID 116 (E): CB 30.715 30.715 30.672 0.043 RESID 116 (E): H 7.448 7.448 7.954 -0.506 RESID 117 (N): N 119.831 119.831 118.020 1.811 RESID 117 (N): HA 5.065 5.065 4.986 0.079 RESID 117 (N): CA 52.185 52.185 52.561 -0.376 RESID 117 (N): CB 38.246 38.246 40.041 -1.795 RESID 117 (N): H 7.632 7.632 7.902 -0.270 RESID 118 (T): N 111.041 111.041 114.620 -3.579 RESID 118 (T): HA 4.317 4.317 4.080 0.237 RESID 118 (T): CA 64.081 64.081 64.420 -0.339 RESID 118 (T): CB 68.767 68.767 68.296 0.470 RESID 118 (T): H 8.054 8.054 7.795 0.259 RESID 119 (H): N 120.403 120.403 117.073 3.330 RESID 119 (H): HA 4.289 4.289 4.517 -0.228 RESID 119 (H): CA 56.601 56.601 56.030 0.571 RESID 119 (H): CB 30.320 30.320 28.759 1.561 RESID 119 (H): H 9.248 9.248 8.272 0.976 RESID 120 (V): N 120.001 120.001 112.769 7.232 RESID 120 (V): HA 4.526 4.526 4.868 -0.342 RESID 120 (V): CA 61.890 61.890 59.568 2.322 RESID 120 (V): CB 32.995 32.995 35.391 -2.396 RESID 120 (V): H 7.379 7.379 7.163 0.216 RESID 121 (R): N 125.312 125.312 120.299 5.013 RESID 121 (R): HA 4.810 4.810 4.682 0.128 RESID 121 (R): CA 53.067 53.067 54.118 -1.051 RESID 121 (R): CB 30.580 30.580 32.914 -2.334 RESID 121 (R): H 8.775 8.775 8.165 0.610 RESID 122 (L): N 125.483 125.483 123.985 1.498 RESID 122 (L): HA 5.160 5.160 4.702 0.458 RESID 122 (L): CA 53.301 53.301 53.816 -0.515 RESID 122 (L): CB 46.672 46.672 43.993 2.679 RESID 122 (L): H 9.345 9.345 8.647 0.698 RESID 123 (R): N 127.748 127.748 126.191 1.557 RESID 123 (R): HA 4.736 4.736 4.444 0.292 RESID 123 (R): CA 54.167 54.167 54.625 -0.458 RESID 123 (R): CB 32.812 32.812 32.373 0.439 RESID 123 (R): H 9.053 9.053 8.149 0.904 RESID 124 (I): N 123.665 123.665 123.521 0.144 RESID 124 (I): HA 4.442 4.442 4.430 0.012 RESID 124 (I): CA 60.759 60.759 60.292 0.466 RESID 124 (I): CB 41.893 41.893 41.117 0.776 RESID 124 (I): H 9.019 9.019 8.637 0.382 RESID 125 (F): N 126.320 126.320 125.809 0.511 RESID 125 (F): HA 5.165 5.165 5.435 -0.270 RESID 125 (F): CA 55.914 55.914 55.788 0.126 RESID 125 (F): CB 40.819 40.819 40.836 -0.017 RESID 125 (F): H 9.359 9.359 8.116 1.243 RESID 126 (A): N 124.526 124.526 127.668 -3.142 RESID 126 (A): HA 5.816 5.816 5.004 0.812 RESID 126 (A): CA 48.870 48.870 51.083 -2.213 RESID 126 (A): CB 20.334 20.334 19.041 1.293 RESID 126 (A): H 9.091 9.091 8.406 0.685 RESID 127 (A): N 126.272 126.272 129.263 -2.991 RESID 127 (A): HA 4.751 4.751 4.513 0.238 RESID 127 (A): CA 55.468 55.468 53.791 1.677 RESID 127 (A): CB 19.605 19.605 19.838 -0.233 RESID 127 (A): H 9.049 9.049 9.260 -0.211 RESID 128 (R): N 108.570 108.570 117.726 -9.156 RESID 128 (R): CA 54.414 54.414 54.776 -0.362 RESID 128 (R): CB 37.206 37.206 33.461 3.745 RESID 128 (R): H 6.741 6.741 7.846 -1.105 RESID 129 (I): N 121.285 121.285 122.419 -1.134 RESID 129 (I): HA 4.291 4.291 4.211 0.080 RESID 129 (I): CA 60.867 60.867 61.115 -0.248 RESID 129 (I): CB 38.829 38.829 38.637 0.192 RESID 129 (I): H 8.340 8.340 8.184 0.156 RESID 130 (Y): N 130.143 130.143 124.884 5.259 RESID 130 (Y): HA 5.335 5.335 4.424 0.911 RESID 130 (Y): CA 56.926 56.926 56.716 0.210 RESID 130 (Y): CB 38.163 38.163 38.707 -0.544 RESID 130 (Y): H 8.870 8.870 8.379 0.491 RESID 131 (D): N 123.662 123.662 119.251 4.411 RESID 131 (D): HA 3.667 3.667 4.765 -1.098 RESID 131 (D): CA 54.713 54.713 55.324 -0.611 RESID 131 (D): CB 38.901 38.901 41.777 -2.876 RESID 131 (D): H 8.123 8.123 7.890 0.233 RESID 132 (Y): N 116.852 116.852 120.391 -3.539 RESID 132 (Y): HA 3.915 3.915 4.584 -0.669 RESID 132 (Y): CA 59.468 59.468 60.812 -1.344 RESID 132 (Y): CB 39.037 39.037 39.512 -0.475 RESID 132 (Y): H 6.448 6.448 8.853 -2.405 RESID 133 (D): N 116.930 116.930 118.115 -1.185 RESID 133 (D): CA 50.165 50.165 51.626 -1.460 RESID 133 (D): CB 42.782 42.782 41.834 0.948 RESID 133 (D): H 7.005 7.005 8.168 -1.163 RESID 134 (P): HA 4.103 4.103 4.655 -0.552 RESID 134 (P): CA 63.701 63.701 63.472 0.229 RESID 134 (P): CB 32.090 32.090 31.424 0.666 RESID 135 (L): N 120.252 120.252 121.550 -1.298 RESID 135 (L): HA 4.698 4.698 3.993 0.705 RESID 135 (L): CA 54.381 54.381 56.533 -2.152 RESID 135 (L): CB 39.744 39.744 40.774 -1.030 RESID 135 (L): H 8.456 8.456 8.039 0.417 RESID 136 (Y): N 117.432 117.432 118.607 -1.175 RESID 136 (Y): HA 4.061 4.061 4.022 0.039 RESID 136 (Y): CA 61.058 61.058 60.345 0.713 RESID 136 (Y): CB 37.580 37.580 37.098 0.482 RESID 136 (Y): H 8.028 8.028 7.911 0.117 RESID 137 (K): N 122.000 122.000 119.628 2.372 RESID 137 (K): CA 60.299 60.299 59.059 1.240 RESID 137 (K): CB 30.798 30.798 31.798 -1.000 RESID 137 (K): H 7.503 7.503 7.116 0.387 RESID 138 (E): N 121.833 121.833 118.980 2.853 RESID 138 (E): CA 59.841 59.841 59.177 0.664 RESID 138 (E): CB 27.469 27.469 29.316 -1.847 RESID 138 (E): H 8.752 8.752 8.160 0.592 RESID 139 (A): N 119.592 119.592 121.773 -2.181 RESID 139 (A): HA 3.846 3.846 4.166 -0.320 RESID 139 (A): CA 55.140 55.140 54.930 0.210 RESID 139 (A): CB 20.255 20.255 18.402 1.853 RESID 139 (A): H 7.682 7.682 8.028 -0.346 RESID 140 (L): N 116.268 116.268 119.844 -3.576 RESID 140 (L): CA 58.193 58.193 57.826 0.367 RESID 140 (L): CB 41.095 41.095 41.764 -0.669 RESID 140 (L): H 7.175 7.175 7.631 -0.456 RESID 141 (Q): N 117.550 117.550 117.332 0.218 RESID 141 (Q): HA 3.719 3.719 3.916 -0.197 RESID 141 (Q): CA 59.051 59.051 58.153 0.898 RESID 141 (Q): CB 27.594 27.594 28.203 -0.610 RESID 141 (Q): H 8.322 8.322 7.630 0.692 RESID 142 (M): N 118.520 118.520 119.881 -1.361 RESID 142 (M): HA 4.135 4.135 3.966 0.169 RESID 142 (M): CA 59.051 59.051 58.625 0.426 RESID 142 (M): CB 33.170 33.170 32.395 0.775 RESID 142 (M): H 8.241 8.241 8.318 -0.077 RESID 143 (L): N 118.659 118.659 119.437 -0.778 RESID 143 (L): HA 4.292 4.292 3.840 0.452 RESID 143 (L): CA 58.115 58.115 58.682 -0.567 RESID 143 (L): CB 41.377 41.377 41.797 -0.420 RESID 143 (L): H 7.932 7.932 8.178 -0.246 RESID 144 (R): N 121.294 121.294 117.715 3.579 RESID 144 (R): HA 4.426 4.426 3.868 0.558 RESID 144 (R): CA 58.989 58.989 59.183 -0.194 RESID 144 (R): CB 28.108 28.108 29.860 -1.752 RESID 144 (R): H 7.968 7.968 7.894 0.074 RESID 145 (D): N 122.553 122.553 117.120 5.433 RESID 145 (D): HA 4.429 4.429 4.528 -0.099 RESID 145 (D): CA 56.578 56.578 55.541 1.037 RESID 145 (D): CB 39.590 39.590 41.236 -1.646 RESID 145 (D): H 8.868 8.868 7.849 1.019 RESID 146 (A): N 120.102 120.102 120.857 -0.755 RESID 146 (A): HA 4.418 4.418 4.251 0.167 RESID 146 (A): CA 52.034 52.034 52.550 -0.516 RESID 146 (A): CB 19.295 19.295 19.809 -0.514 RESID 146 (A): H 7.737 7.737 7.809 -0.072 RESID 147 (G): N 105.039 105.039 107.243 -2.204 RESID 147 (G): CA 44.864 44.864 45.183 -0.319 RESID 147 (G): H 7.966 7.966 7.768 0.198 RESID 148 (A): N 124.181 124.181 122.970 1.211 RESID 148 (A): HA 4.689 4.689 4.519 0.170 RESID 148 (A): CA 51.459 51.459 50.961 0.498 RESID 148 (A): CB 18.479 18.479 21.911 -3.432 RESID 148 (A): H 8.051 8.051 7.691 0.360 RESID 149 (Q): N 122.185 122.185 119.520 2.665 RESID 149 (Q): HA 4.439 4.439 4.626 -0.187 RESID 149 (Q): CA 54.955 54.955 54.703 0.252 RESID 149 (Q): CB 29.421 29.421 30.701 -1.280 RESID 149 (Q): H 7.953 7.953 8.056 -0.103 RESID 150 (V): N 127.399 127.399 125.858 1.541 RESID 150 (V): HA 4.752 4.752 4.555 0.197 RESID 150 (V): CA 61.439 61.439 61.279 0.161 RESID 150 (V): CB 33.178 33.178 34.306 -1.128 RESID 150 (V): H 8.658 8.658 8.551 0.107 RESID 151 (S): N 120.616 120.616 123.763 -3.147 RESID 151 (S): HA 5.179 5.179 4.800 0.379 RESID 151 (S): CA 56.981 56.981 57.514 -0.533 RESID 151 (S): CB 66.538 66.538 67.026 -0.488 RESID 151 (S): H 8.737 8.737 8.049 0.688 RESID 152 (I): N 123.180 123.180 122.719 0.461 RESID 152 (I): HA 5.147 5.147 4.457 0.690 RESID 152 (I): CA 56.518 56.518 60.118 -3.600 RESID 152 (I): CB 37.080 37.080 38.396 -1.316 RESID 152 (I): H 8.672 8.672 8.465 0.207 RESID 153 (M): N 123.477 123.477 128.553 -5.076 RESID 153 (M): HA 3.886 3.886 4.343 -0.457 RESID 153 (M): CA 59.053 59.053 56.791 2.262 RESID 153 (M): CB 34.793 34.793 33.211 1.582 RESID 153 (M): H 8.314 8.314 8.327 -0.013 RESID 154 (T): N 117.621 117.621 117.276 0.345 RESID 154 (T): HA 4.951 4.951 4.657 0.294 RESID 154 (T): CA 60.436 60.436 60.285 0.151 RESID 154 (T): CB 72.370 72.370 70.406 1.964 RESID 154 (T): H 9.630 9.630 7.986 1.644 RESID 155 (Y): N 121.751 121.751 122.461 -0.710 RESID 155 (Y): HA 4.099 4.099 4.335 -0.236 RESID 155 (Y): CA 64.439 64.439 61.338 3.101 RESID 155 (Y): CB 39.286 39.286 38.288 0.998 RESID 155 (Y): H 9.769 9.769 8.690 1.079 RESID 156 (D): N 115.555 115.555 116.993 -1.438 RESID 156 (D): HA 4.108 4.108 3.675 0.433 RESID 156 (D): CA 58.260 58.260 58.009 0.251 RESID 156 (D): CB 40.618 40.618 40.229 0.389 RESID 156 (D): H 8.230 8.230 8.593 -0.363 RESID 157 (E): N 117.678 117.678 119.477 -1.799 RESID 157 (E): HA 3.870 3.870 4.047 -0.177 RESID 157 (E): CA 60.507 60.507 59.122 1.385 RESID 157 (E): CB 31.048 31.048 29.116 1.932 RESID 157 (E): H 7.470 7.470 7.508 -0.038 RESID 158 (F): N 119.869 119.869 119.762 0.107 RESID 158 (F): HA 3.829 3.829 3.806 0.023 RESID 158 (F): CA 62.776 62.776 61.734 1.042 RESID 158 (F): CB 39.907 39.907 38.622 1.285 RESID 158 (F): H 8.077 8.077 8.038 0.039 RESID 159 (K): N 118.859 118.859 119.560 -0.701 RESID 159 (K): HA 3.917 3.917 3.752 0.165 RESID 159 (K): CA 59.231 59.231 59.845 -0.614 RESID 159 (K): CB 31.963 31.963 32.331 -0.368 RESID 159 (K): H 8.273 8.273 7.607 0.666 RESID 160 (H): N 115.889 115.889 119.312 -3.423 RESID 160 (H): HA 4.159 4.159 4.177 -0.018 RESID 160 (H): CA 59.981 59.981 59.106 0.875 RESID 160 (H): CB 27.930 27.930 29.169 -1.239 RESID 160 (H): H 7.695 7.695 7.597 0.098 RESID 161 (C): N 118.188 118.188 116.792 1.396 RESID 161 (C): HA 3.789 3.789 3.200 0.589 RESID 161 (C): CA 63.794 63.794 63.332 0.462 RESID 161 (C): CB 27.886 27.886 26.856 1.030 RESID 161 (C): H 7.885 7.885 8.126 -0.241 RESID 162 (W): N 122.741 122.741 123.095 -0.354 RESID 162 (W): HA 3.764 3.764 3.196 0.569 RESID 162 (W): CA 59.717 59.717 59.908 -0.191 RESID 162 (W): CB 28.593 28.593 28.635 -0.042 RESID 162 (W): H 8.040 8.040 8.166 -0.126 RESID 163 (D): N 113.796 113.796 119.351 -5.555 RESID 163 (D): HA 4.126 4.126 3.936 0.190 RESID 163 (D): CA 56.929 56.929 56.076 0.853 RESID 163 (D): CB 40.535 40.535 39.114 1.421 RESID 163 (D): H 8.319 8.319 7.890 0.429 RESID 164 (T): N 112.008 112.008 115.539 -3.531 RESID 164 (T): HA 3.803 3.803 3.739 0.064 RESID 164 (T): CA 65.164 65.164 65.709 -0.545 RESID 164 (T): CB 70.171 70.171 68.310 1.861 RESID 164 (T): H 7.494 7.494 7.459 0.035 RESID 165 (F): N 115.079 115.079 115.452 -0.373 RESID 165 (F): HA 4.535 4.535 4.623 -0.088 RESID 165 (F): CA 57.969 57.969 57.061 0.908 RESID 165 (F): CB 40.368 40.368 40.048 0.320 RESID 165 (F): H 8.235 8.235 7.247 0.988 RESID 166 (V): N 118.432 118.432 119.245 -0.813 RESID 166 (V): HA 4.025 4.025 4.257 -0.232 RESID 166 (V): CA 61.001 61.001 60.234 0.767 RESID 166 (V): CB 31.355 31.355 35.531 -4.176 RESID 166 (V): H 6.838 6.838 8.198 -1.360 RESID 167 (D): N 126.263 126.263 126.344 -0.081 RESID 167 (D): HA 3.848 3.848 4.302 -0.454 RESID 167 (D): CA 51.630 51.630 54.502 -2.872 RESID 167 (D): CB 38.080 38.080 38.792 -0.712 RESID 167 (D): H 8.498 8.498 8.151 0.347 RESID 168 (H): N 119.890 119.890 114.519 5.371 RESID 168 (H): HA 4.346 4.346 4.233 0.113 RESID 168 (H): CA 56.575 56.575 58.044 -1.470 RESID 168 (H): CB 32.462 32.462 29.306 3.156 RESID 168 (H): H 6.977 6.977 7.559 -0.582 RESID 169 (Q): N 119.254 119.254 118.315 0.939 RESID 169 (Q): HA 3.723 3.723 4.015 -0.292 RESID 169 (Q): CA 56.770 56.770 56.492 0.278 RESID 169 (Q): CB 26.521 26.521 27.017 -0.496 RESID 169 (Q): H 9.126 9.126 8.119 1.007 RESID 170 (G): N 111.911 111.911 102.120 9.791 RESID 170 (G): CA 44.824 44.824 44.530 0.294 RESID 170 (G): H 11.556 11.556 8.497 3.059 RESID 171 (C): N 123.390 123.390 123.105 0.285 RESID 171 (C): HA 4.716 4.716 4.997 -0.281 RESID 171 (C): CA 57.785 57.785 56.399 1.386 RESID 171 (C): CB 27.904 27.904 29.117 -1.213 RESID 171 (C): H 8.044 8.044 8.181 -0.137 RESID 172 (P): HA 4.618 4.618 4.698 -0.080 RESID 172 (P): CA 61.858 61.858 62.161 -0.303 RESID 172 (P): CB 32.529 32.529 32.472 0.057 RESID 173 (F): N 121.101 121.101 119.960 1.141 RESID 173 (F): HA 2.656 2.656 2.758 -0.102 RESID 173 (F): CA 57.541 57.541 58.190 -0.648 RESID 173 (F): CB 38.746 38.746 39.380 -0.634 RESID 173 (F): H 8.842 8.842 7.924 0.918 RESID 174 (Q): N 129.493 129.493 123.970 5.523 RESID 174 (Q): HA 4.317 4.317 4.183 0.134 RESID 174 (Q): CA 50.795 50.795 52.212 -1.417 RESID 174 (Q): CB 29.097 29.097 28.150 0.947 RESID 174 (Q): H 7.250 7.250 6.930 0.320 RESID 175 (P): HA 2.914 2.914 3.773 -0.859 RESID 175 (P): CA 62.423 62.423 62.206 0.217 RESID 176 (W): N 118.133 118.133 125.503 -7.370 RESID 176 (W): HA 4.633 4.633 4.680 -0.047 RESID 176 (W): CA 55.162 55.162 55.134 0.028 RESID 176 (W): CB 28.889 28.889 29.127 -0.238 RESID 176 (W): H 5.591 5.591 6.887 -1.296 RESID 177 (D): N 121.814 121.814 121.550 0.264 RESID 177 (D): HA 4.397 4.397 4.666 -0.269 RESID 177 (D): CA 56.172 56.172 53.623 2.549 RESID 177 (D): CB 40.675 40.675 39.987 0.688 RESID 177 (D): H 8.848 8.848 8.519 0.329 RESID 178 (G): N 111.875 111.875 111.084 0.791 RESID 178 (G): CA 45.666 45.666 45.482 0.184 RESID 178 (G): H 8.987 8.987 8.071 0.916 RESID 179 (L): N 121.470 121.470 121.429 0.041 RESID 179 (L): HA 4.488 4.488 4.134 0.354 RESID 179 (L): CA 60.782 60.782 57.352 3.430 RESID 179 (L): CB 42.229 42.229 41.978 0.251 RESID 179 (L): H 7.148 7.148 8.065 -0.917 RESID 180 (D): N 119.476 119.476 117.875 1.601 RESID 180 (D): HA 4.492 4.492 4.276 0.216 RESID 180 (D): CA 57.939 57.939 56.752 1.187 RESID 180 (D): CB 40.713 40.713 39.540 1.173 RESID 180 (D): H 8.874 8.874 8.538 0.336 RESID 181 (E): N 122.379 122.379 119.926 2.453 RESID 181 (E): HA 4.012 4.012 4.111 -0.099 RESID 181 (E): CA 59.969 59.969 59.449 0.520 RESID 181 (E): CB 28.926 28.926 29.657 -0.731 RESID 181 (E): H 8.712 8.712 8.401 0.311 RESID 182 (H): N 118.572 118.572 117.923 0.649 RESID 182 (H): HA 4.754 4.754 4.427 0.327 RESID 182 (H): CA 59.029 59.029 58.649 0.380 RESID 182 (H): CB 28.848 28.848 29.526 -0.678 RESID 182 (H): H 8.854 8.854 7.824 1.030 RESID 183 (S): N 116.329 116.329 116.061 0.268 RESID 183 (S): HA 4.554 4.554 4.176 0.378 RESID 183 (S): CA 63.604 63.604 62.120 1.484 RESID 183 (S): CB 65.216 65.216 62.517 2.699 RESID 183 (S): H 8.665 8.665 7.918 0.747 RESID 184 (Q): N 122.215 122.215 122.042 0.173 RESID 184 (Q): HA 4.247 4.247 4.022 0.225 RESID 184 (Q): CA 58.960 58.960 58.661 0.299 RESID 184 (Q): CB 28.935 28.935 28.518 0.417 RESID 184 (Q): H 8.714 8.714 7.519 1.195 RESID 185 (A): N 124.432 124.432 122.889 1.543 RESID 185 (A): HA 4.284 4.284 4.011 0.273 RESID 185 (A): CA 55.469 55.469 55.169 0.300 RESID 185 (A): CB 18.374 18.374 18.030 0.344 RESID 185 (A): H 8.258 8.258 7.570 0.688 RESID 186 (L): N 119.941 119.941 117.946 1.995 RESID 186 (L): HA 4.212 4.212 3.924 0.288 RESID 186 (L): CA 58.216 58.216 57.664 0.552 RESID 186 (L): CB 42.764 42.764 41.561 1.203 RESID 186 (L): H 8.953 8.953 7.787 1.166 RESID 187 (S): N 116.987 116.987 114.408 2.579 RESID 187 (S): HA 4.039 4.039 4.157 -0.118 RESID 187 (S): CA 63.302 63.302 61.781 1.521 RESID 187 (S): CB 62.760 62.760 62.714 0.046 RESID 187 (S): H 8.935 8.935 8.560 0.375 RESID 188 (G): N 110.215 110.215 110.164 0.051 RESID 188 (G): CA 47.154 47.154 46.502 0.652 RESID 188 (G): H 8.228 8.228 8.280 -0.052 RESID 189 (R): N 122.994 122.994 122.351 0.643 RESID 189 (R): HA 4.237 4.237 3.940 0.297 RESID 189 (R): CA 59.559 59.559 59.131 0.428 RESID 189 (R): CB 30.395 30.395 30.191 0.204 RESID 189 (R): H 7.838 7.838 7.570 0.268 RESID 190 (L): N 119.765 119.765 119.858 -0.093 RESID 190 (L): HA 4.238 4.238 4.092 0.146 RESID 190 (L): CA 58.219 58.219 58.157 0.062 RESID 190 (L): CB 41.242 41.242 41.830 -0.588 RESID 190 (L): H 8.791 8.791 7.852 0.939 RESID 191 (R): N 118.427 118.427 118.681 -0.254 RESID 191 (R): HA 4.043 4.043 3.934 0.109 RESID 191 (R): CA 59.782 59.782 59.137 0.645 RESID 191 (R): CB 30.191 30.191 30.139 0.052 RESID 191 (R): H 8.305 8.305 8.188 0.117 RESID 192 (A): N 119.414 119.414 121.465 -2.051 RESID 192 (A): HA 4.217 4.217 4.245 -0.028 RESID 192 (A): CA 54.716 54.716 54.218 0.498 RESID 192 (A): CB 18.165 18.165 18.742 -0.577 RESID 192 (A): H 7.414 7.414 7.448 -0.034 RESID 193 (I): N 118.949 118.949 118.301 0.648 RESID 193 (I): HA 3.770 3.770 3.866 -0.096 RESID 193 (I): CA 64.838 64.838 63.644 1.194 RESID 193 (I): CB 39.446 39.446 38.490 0.956 RESID 193 (I): H 7.896 7.896 7.802 0.094 RESID 194 (L): N 116.435 116.435 118.366 -1.931 RESID 194 (L): HA 4.273 4.273 4.346 -0.073 RESID 194 (L): CA 55.713 55.713 56.066 -0.352 RESID 194 (L): CB 40.471 40.471 42.948 -2.477 RESID 194 (L): H 8.296 8.296 8.257 0.039 RESID 195 (Q): N 118.580 118.580 117.326 1.254 RESID 195 (Q): HA 4.335 4.335 4.459 -0.124 RESID 195 (Q): CA 56.417 56.417 54.819 1.597 RESID 195 (Q): CB 28.598 28.598 31.812 -3.214 RESID 195 (Q): H 7.921 7.921 7.594 0.327 RESID 196 (N): N 118.941 118.941 115.747 3.194 RESID 196 (N): HA 4.702 4.702 4.781 -0.079 RESID 196 (N): CA 53.450 53.450 52.936 0.514 RESID 196 (N): CB 38.825 38.825 38.788 0.038 RESID 196 (N): H 8.078 8.078 8.308 -0.230 RESID 197 (Q): N 120.984 120.984 119.717 1.267 RESID 197 (Q): HA 4.356 4.356 4.070 0.286 RESID 197 (Q): CA 56.166 56.166 56.729 -0.563 RESID 197 (Q): CB 29.496 29.496 28.729 0.767 RESID 197 (Q): H 8.526 8.526 8.577 -0.051 RESID 198 (G): N 109.565 109.565 108.169 1.396 RESID 198 (G): CA 45.384 45.384 45.000 0.384 RESID 198 (G): H 8.467 8.467 8.661 -0.194 N HA C CA CB H RESID 3 (A): -0.217 -0.164 ----- 0.243 -0.448 0.658 RESID 4 (S): 0.713 -0.014 ----- 0.709 -0.394 -0.002 RESID 5 (P): ----- -0.101 ----- 0.307 0.159 ----- RESID 6 (A): 1.134 0.182 ----- 0.270 1.804 0.057 RESID 7 (S): -0.048 0.219 ----- -0.925 0.867 0.203 RESID 8 (G): -1.369 ----- ----- 0.401 ----- -0.123 RESID 9 (P): ----- 0.124 ----- 0.214 -0.219 ----- RESID 10 (R): 1.255 -0.281 ----- 0.168 -2.174 0.282 RESID 11 (H): ----- 0.037 ----- -0.173 -0.485 ----- RESID 12 (L): 0.579 ----- ----- 0.555 1.734 0.309 RESID 13 (M): 4.855 -0.563 ----- -0.813 1.294 1.293 RESID 14 (D): 7.212 -0.763 ----- -0.470 1.947 -0.108 RESID 15 (P): ----- -0.352 ----- 0.087 -0.552 ----- RESID 16 (H): -0.476 -0.155 ----- -0.977 -0.546 0.162 RESID 17 (I): 2.916 -0.284 ----- -1.646 -0.893 0.051 RESID 18 (F): -0.532 -0.349 ----- 0.692 0.238 -0.238 RESID 19 (T): -0.585 -0.571 ----- -0.147 -0.144 0.719 RESID 20 (S): -3.484 0.038 ----- -0.925 1.206 -0.514 RESID 21 (N): -5.984 0.105 ----- 1.346 3.082 -0.181 RESID 22 (F): 1.637 -0.338 ----- -1.082 -0.354 -0.014 RESID 23 (N): -4.381 -0.117 ----- 0.411 -1.965 -1.419 RESID 24 (N): 5.489 -0.050 ----- -0.936 -0.049 -0.786 RESID 25 (G): -1.981 ----- ----- 0.004 ----- 0.332 RESID 26 (I): -0.722 -0.440 ----- 1.982 1.171 -0.624 RESID 27 (G): 4.364 ----- ----- 0.330 ----- 0.378 RESID 28 (R): -1.553 ----- ----- -1.004 ----- -1.570 RESID 29 (H): ----- ----- ----- 2.444 -0.350 0.764 RESID 30 (K): -4.363 0.011 ----- 0.578 1.697 0.128 RESID 31 (T): 6.686 0.433 ----- 0.205 ----- 1.351 RESID 32 (Y): 3.550 -0.213 ----- 0.358 1.413 -0.414 RESID 33 (L): 0.945 -0.315 ----- 1.726 1.477 0.628 RESID 34 (C): 0.389 0.058 ----- 1.254 1.384 0.892 RESID 35 (Y): -0.511 0.862 ----- -0.087 2.033 0.636 RESID 36 (E): -6.621 0.538 ----- 0.966 0.190 0.456 RESID 37 (V): -4.937 0.773 ----- -0.756 1.603 0.402 RESID 38 (E): -1.610 -0.086 ----- -0.768 1.508 0.616 RESID 39 (R): -0.936 0.689 ----- 0.249 -0.023 0.790 RESID 40 (L): 0.198 0.611 ----- -1.890 -0.521 0.909 RESID 41 (D): -0.798 0.049 ----- -0.598 -0.555 0.290 RESID 42 (N): 1.130 0.065 ----- 0.589 -0.633 -0.033 RESID 43 (G): 3.318 ----- ----- -0.361 ----- -0.037 RESID 44 (T): -2.485 0.036 ----- -0.173 0.210 0.137 RESID 45 (S): -3.011 0.018 ----- 0.579 0.862 -0.097 RESID 46 (V): -1.209 0.026 ----- -0.164 0.447 0.853 RESID 47 (K): -0.094 -0.675 ----- 2.171 -0.810 0.320 RESID 48 (M): 0.014 0.484 ----- -0.461 -2.262 0.251 RESID 49 (D): 2.721 -0.091 ----- 0.272 -0.192 -0.129 RESID 50 (Q): -0.072 ----- ----- ----- ----- 0.687 RESID 51 (H): ----- 0.409 ----- -1.437 ----- -0.125 RESID 52 (R): -1.635 0.829 ----- 0.250 0.230 0.244 RESID 53 (G): 3.036 ----- ----- 0.421 ----- 0.278 RESID 54 (F): -2.691 0.373 ----- -0.736 2.493 0.346 RESID 55 (L): -0.094 0.212 ----- 0.468 0.077 0.534 RESID 56 (H): -1.246 0.518 ----- 0.299 -1.003 0.298 RESID 57 (N): -4.017 0.069 ----- 0.413 -1.148 0.802 RESID 58 (Q): 2.799 0.744 ----- -3.669 1.801 0.948 RESID 59 (A): ----- 0.313 ----- 0.303 0.047 ----- RESID 60 (K): -2.135 -0.448 ----- -0.751 0.109 -0.237 RESID 61 (N): -2.188 -0.362 ----- -0.314 -1.546 -0.080 RESID 62 (L): 1.166 -0.538 ----- 1.859 -0.535 0.082 RESID 63 (L): -0.096 0.058 ----- -0.388 -0.326 -0.053 RESID 64 (C): -1.219 -0.309 ----- -1.965 -1.391 -0.284 RESID 65 (G): 1.419 ----- ----- 1.013 ----- 0.253 RESID 66 (F): 0.120 -0.078 ----- -3.325 2.117 -0.165 RESID 67 (Y): 0.302 -0.340 ----- 1.533 -1.460 0.242 RESID 69 (R): -1.441 ----- ----- 2.598 -2.276 -0.117 RESID 70 (H): 8.081 0.033 ----- 1.460 1.637 1.139 RESID 71 (A): -1.604 -0.407 ----- -0.041 -0.735 -0.037 RESID 72 (E): 2.224 -0.760 ----- 1.810 -1.134 4.095 RESID 73 (L): -6.397 -0.590 ----- -1.199 -2.376 -1.288 RESID 74 (R): -0.273 ----- ----- -0.141 -0.894 -0.392 RESID 75 (F): 1.701 -0.595 ----- 2.498 -1.281 0.747 RESID 76 (L): -1.385 0.040 ----- 0.952 -1.294 -0.365 RESID 77 (D): -0.768 -0.175 ----- -0.334 -0.814 0.722 RESID 78 (L): -1.466 0.083 ----- 0.556 0.094 -0.387 RESID 79 (V): -0.980 -0.368 ----- 0.415 0.309 0.314 RESID 80 (P): ----- -0.337 ----- 1.289 -1.288 ----- RESID 81 (S): 0.980 -0.053 ----- 0.454 -0.086 0.143 RESID 82 (L): 1.468 -0.953 ----- 0.557 -3.822 0.052 RESID 83 (Q): -4.226 -0.118 ----- 0.003 0.972 -0.487 RESID 84 (L): -2.763 -0.395 ----- -0.161 -1.790 0.502 RESID 85 (D): -1.320 0.153 ----- -0.808 0.515 0.573 RESID 86 (P): ----- 0.408 ----- 0.139 -0.757 ----- RESID 87 (A): -0.531 0.372 ----- -1.996 0.827 0.268 RESID 88 (Q): 3.487 0.077 ----- -0.974 -0.635 -0.205 RESID 89 (I): 0.449 -0.231 ----- -0.430 -1.012 0.067 RESID 90 (Y): 1.146 0.077 ----- -1.115 0.365 0.604 RESID 91 (R): -1.985 0.432 ----- -0.613 1.588 -0.034 RESID 92 (V): 5.324 -0.202 ----- 0.663 -1.763 1.094 RESID 93 (T): -1.636 0.530 ----- -1.079 0.501 0.420 RESID 94 (W): -3.384 0.707 ----- -2.946 2.782 -0.153 RESID 95 (F): -0.479 0.667 ----- -0.442 -1.064 1.089 RESID 96 (I): 2.965 0.772 ----- -1.514 5.198 1.315 RESID 97 (S): 4.253 -1.120 ----- 1.449 -0.132 0.683 RESID 98 (W): -6.554 0.147 ----- -2.566 3.251 -1.328 RESID 99 (S): -2.442 ----- ----- 0.342 -1.707 0.296 RESID 100 (P): ----- ----- ----- -1.623 2.338 ----- RESID 101 (C): 6.966 ----- ----- 0.292 0.901 0.459 RESID 102 (F): -5.181 ----- ----- 2.573 -1.888 1.644 RESID 103 (S): -2.127 -0.459 ----- 0.848 -2.746 1.724 RESID 104 (W): -1.661 -1.014 ----- 0.908 -1.597 -0.903 RESID 105 (G): -2.398 ----- ----- -0.950 ----- -1.249 RESID 106 (C): -1.193 -0.715 ----- 4.260 2.321 -1.088 RESID 107 (A): -2.990 -0.247 ----- 1.741 0.423 0.133 RESID 108 (G): -3.635 ----- ----- -0.334 ----- 0.166 RESID 109 (E): 0.854 0.158 ----- 0.098 0.606 0.277 RESID 110 (V): 2.203 -0.058 ----- 0.911 -0.461 0.886 RESID 111 (R): -0.188 -0.004 ----- 0.115 -0.841 0.183 RESID 112 (A): -0.559 0.117 ----- 0.362 -0.081 -0.048 RESID 113 (F): -0.750 0.233 ----- -0.662 0.276 0.437 RESID 114 (L): 1.303 0.020 ----- -1.330 -0.776 0.285 RESID 115 (Q): 0.361 0.038 ----- -0.060 0.046 -0.172 RESID 116 (E): -1.595 0.000 ----- 0.630 0.043 -0.506 RESID 117 (N): 1.811 0.079 ----- -0.376 -1.795 -0.270 RESID 118 (T): -3.579 0.237 ----- -0.339 0.470 0.259 RESID 119 (H): 3.330 -0.228 ----- 0.571 1.561 0.976 RESID 120 (V): 7.232 -0.342 ----- 2.322 -2.396 0.216 RESID 121 (R): 5.013 0.128 ----- -1.051 -2.334 0.610 RESID 122 (L): 1.498 0.458 ----- -0.515 2.679 0.698 RESID 123 (R): 1.557 0.292 ----- -0.458 0.439 0.904 RESID 124 (I): 0.144 0.012 ----- 0.466 0.776 0.382 RESID 125 (F): 0.511 -0.270 ----- 0.126 -0.017 1.243 RESID 126 (A): -3.142 0.812 ----- -2.213 1.293 0.685 RESID 127 (A): -2.991 0.238 ----- 1.677 -0.233 -0.211 RESID 128 (R): -9.156 ----- ----- -0.362 3.745 -1.105 RESID 129 (I): -1.134 0.080 ----- -0.248 0.192 0.156 RESID 130 (Y): 5.259 0.911 ----- 0.210 -0.544 0.491 RESID 131 (D): 4.411 -1.098 ----- -0.611 -2.876 0.233 RESID 132 (Y): -3.539 -0.669 ----- -1.344 -0.475 -2.405 RESID 133 (D): -1.185 ----- ----- -1.460 0.948 -1.163 RESID 134 (P): ----- -0.552 ----- 0.229 0.666 ----- RESID 135 (L): -1.298 0.705 ----- -2.152 -1.030 0.417 RESID 136 (Y): -1.175 0.039 ----- 0.713 0.482 0.117 RESID 137 (K): 2.372 ----- ----- 1.240 -1.000 0.387 RESID 138 (E): 2.853 ----- ----- 0.664 -1.847 0.592 RESID 139 (A): -2.181 -0.320 ----- 0.210 1.853 -0.346 RESID 140 (L): -3.576 ----- ----- 0.367 -0.669 -0.456 RESID 141 (Q): 0.218 -0.197 ----- 0.898 -0.610 0.692 RESID 142 (M): -1.361 0.169 ----- 0.426 0.775 -0.077 RESID 143 (L): -0.778 0.452 ----- -0.567 -0.420 -0.246 RESID 144 (R): 3.579 0.558 ----- -0.194 -1.752 0.074 RESID 145 (D): 5.433 -0.099 ----- 1.037 -1.646 1.019 RESID 146 (A): -0.755 0.167 ----- -0.516 -0.514 -0.072 RESID 147 (G): -2.204 ----- ----- -0.319 ----- 0.198 RESID 148 (A): 1.211 0.170 ----- 0.498 -3.432 0.360 RESID 149 (Q): 2.665 -0.187 ----- 0.252 -1.280 -0.103 RESID 150 (V): 1.541 0.197 ----- 0.161 -1.128 0.107 RESID 151 (S): -3.147 0.379 ----- -0.533 -0.488 0.688 RESID 152 (I): 0.461 0.690 ----- -3.600 -1.316 0.207 RESID 153 (M): -5.076 -0.457 ----- 2.262 1.582 -0.013 RESID 154 (T): 0.345 0.294 ----- 0.151 1.964 1.644 RESID 155 (Y): -0.710 -0.236 ----- 3.101 0.998 1.079 RESID 156 (D): -1.438 0.433 ----- 0.251 0.389 -0.363 RESID 157 (E): -1.799 -0.177 ----- 1.385 1.932 -0.038 RESID 158 (F): 0.107 0.023 ----- 1.042 1.285 0.039 RESID 159 (K): -0.701 0.165 ----- -0.614 -0.368 0.666 RESID 160 (H): -3.423 -0.018 ----- 0.875 -1.239 0.098 RESID 161 (C): 1.396 0.589 ----- 0.462 1.030 -0.241 RESID 162 (W): -0.354 0.569 ----- -0.191 -0.042 -0.126 RESID 163 (D): -5.555 0.190 ----- 0.853 1.421 0.429 RESID 164 (T): -3.531 0.064 ----- -0.545 1.861 0.035 RESID 165 (F): -0.373 -0.088 ----- 0.908 0.320 0.988 RESID 166 (V): -0.813 -0.232 ----- 0.767 -4.176 -1.360 RESID 167 (D): -0.081 -0.454 ----- -2.872 -0.712 0.347 RESID 168 (H): 5.371 0.113 ----- -1.470 3.156 -0.582 RESID 169 (Q): 0.939 -0.292 ----- 0.278 -0.496 1.007 RESID 170 (G): 9.791 ----- ----- 0.294 ----- 3.059 RESID 171 (C): 0.285 -0.281 ----- 1.386 -1.213 -0.137 RESID 172 (P): ----- -0.080 ----- -0.303 0.057 ----- RESID 173 (F): 1.141 -0.102 ----- -0.648 -0.634 0.918 RESID 174 (Q): 5.523 0.134 ----- -1.417 0.947 0.320 RESID 175 (P): ----- -0.859 ----- 0.217 ----- ----- RESID 176 (W): -7.370 -0.047 ----- 0.028 -0.238 -1.296 RESID 177 (D): 0.264 -0.269 ----- 2.549 0.688 0.329 RESID 178 (G): 0.791 ----- ----- 0.184 ----- 0.916 RESID 179 (L): 0.041 0.354 ----- 3.430 0.251 -0.917 RESID 180 (D): 1.601 0.216 ----- 1.187 1.173 0.336 RESID 181 (E): 2.453 -0.099 ----- 0.520 -0.731 0.311 RESID 182 (H): 0.649 0.327 ----- 0.380 -0.678 1.030 RESID 183 (S): 0.268 0.378 ----- 1.484 2.699 0.747 RESID 184 (Q): 0.173 0.225 ----- 0.299 0.417 1.195 RESID 185 (A): 1.543 0.273 ----- 0.300 0.344 0.688 RESID 186 (L): 1.995 0.288 ----- 0.552 1.203 1.166 RESID 187 (S): 2.579 -0.118 ----- 1.521 0.046 0.375 RESID 188 (G): 0.051 ----- ----- 0.652 ----- -0.052 RESID 189 (R): 0.643 0.297 ----- 0.428 0.204 0.268 RESID 190 (L): -0.093 0.146 ----- 0.062 -0.588 0.939 RESID 191 (R): -0.254 0.109 ----- 0.645 0.052 0.117 RESID 192 (A): -2.051 -0.028 ----- 0.498 -0.577 -0.034 RESID 193 (I): 0.648 -0.096 ----- 1.194 0.956 0.094 RESID 194 (L): -1.931 -0.073 ----- -0.352 -2.477 0.039 RESID 195 (Q): 1.254 -0.124 ----- 1.597 -3.214 0.327 RESID 196 (N): 3.194 -0.079 ----- 0.514 0.038 -0.230 RESID 197 (Q): 1.267 0.286 ----- -0.563 0.767 -0.051 RESID 198 (G): 1.396 ----- ----- 0.384 ----- -0.194 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 182 Average Difference: 0.019 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 193 Average Difference: -0.021 +/- 0.387 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: 1.200 ppm Count: 195 Average Difference: -0.126 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 178 Average Difference: -0.016 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 184 Average Difference: -0.228 +/- 0.725 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.374 0.000 RESID 2 (E): CA 56.348 56.348 56.263 0.085 RESID 2 (E): CB 30.453 30.453 29.863 0.590 RESID 3 (A): N 125.932 125.932 122.822 3.110 RESID 3 (A): HA 4.350 4.350 4.530 -0.180 RESID 3 (A): CA 52.407 52.407 51.898 0.510 RESID 3 (A): CB 19.580 19.580 18.469 1.111 RESID 3 (A): H 8.526 8.526 7.945 0.581 RESID 4 (S): N 116.729 116.729 118.222 -1.493 RESID 4 (S): HA 4.766 4.766 4.547 0.219 RESID 4 (S): CA 56.283 56.283 58.160 -1.877 RESID 4 (S): CB 63.278 63.278 62.885 0.393 RESID 4 (S): H 8.397 8.397 8.682 -0.285 RESID 5 (P): HA 4.446 4.446 4.470 -0.024 RESID 5 (P): CA 63.306 63.306 63.445 -0.139 RESID 5 (P): CB 32.097 32.097 33.013 -0.916 RESID 6 (A): N 124.236 124.236 123.215 1.021 RESID 6 (A): HA 4.333 4.333 4.299 0.034 RESID 6 (A): CA 52.563 52.563 52.244 0.319 RESID 6 (A): CB 19.334 19.334 19.754 -0.420 RESID 6 (A): H 8.411 8.411 8.200 0.211 RESID 7 (S): N 114.497 114.497 113.449 1.048 RESID 7 (S): HA 4.475 4.475 4.212 0.263 RESID 7 (S): CA 58.258 58.258 57.693 0.565 RESID 7 (S): CB 64.174 64.174 63.903 0.271 RESID 7 (S): H 8.195 8.195 7.961 0.234 RESID 8 (G): N 110.497 110.497 111.660 -1.163 RESID 8 (G): CA 44.846 44.846 45.196 -0.350 RESID 8 (G): H 8.226 8.226 8.490 -0.264 RESID 9 (P): HA 4.449 4.449 4.290 0.159 RESID 9 (P): CA 63.434 63.434 63.462 -0.028 RESID 9 (P): CB 32.193 32.193 31.907 0.286 RESID 10 (R): N 120.534 120.534 121.616 -1.082 RESID 10 (R): HA 4.341 4.341 4.353 -0.012 RESID 10 (R): CA 56.016 56.016 55.393 0.623 RESID 10 (R): CB 30.809 30.809 33.341 -2.532 RESID 10 (R): H 8.469 8.469 8.377 0.092 RESID 11 (H): HA 4.825 4.825 4.774 0.051 RESID 11 (H): CA 55.461 55.461 54.996 0.465 RESID 11 (H): CB 30.191 30.191 30.172 0.019 RESID 12 (L): N 122.284 122.284 121.940 0.344 RESID 12 (L): CA 53.609 53.609 53.664 -0.055 RESID 12 (L): CB 45.030 45.030 43.267 1.762 RESID 12 (L): H 8.250 8.250 7.945 0.305 RESID 13 (M): N 121.493 121.493 119.918 1.575 RESID 13 (M): HA 4.038 4.038 4.308 -0.270 RESID 13 (M): CA 54.449 54.449 56.128 -1.679 RESID 13 (M): CB 35.015 35.015 33.254 1.761 RESID 13 (M): H 8.955 8.955 8.065 0.890 RESID 14 (D): N 127.113 127.113 124.102 3.011 RESID 14 (D): HA 4.100 4.100 4.903 -0.803 RESID 14 (D): CA 52.456 52.456 54.864 -2.408 RESID 14 (D): CB 42.510 42.510 41.536 0.974 RESID 14 (D): H 8.514 8.514 8.614 -0.100 RESID 15 (P): HA 3.853 3.853 4.263 -0.410 RESID 15 (P): CA 66.654 66.654 66.447 0.207 RESID 15 (P): CB 31.651 31.651 32.087 -0.436 RESID 16 (H): N 115.776 115.776 116.511 -0.735 RESID 16 (H): HA 4.278 4.278 4.503 -0.225 RESID 16 (H): CA 58.918 58.918 59.806 -0.888 RESID 16 (H): CB 29.208 29.208 30.037 -0.829 RESID 16 (H): H 8.591 8.591 8.495 0.096 RESID 17 (I): N 122.675 122.675 119.434 3.241 RESID 17 (I): HA 3.484 3.484 3.768 -0.284 RESID 17 (I): CA 63.226 63.226 64.703 -1.477 RESID 17 (I): CB 36.097 36.097 37.148 -1.051 RESID 17 (I): H 7.558 7.558 8.279 -0.721 RESID 18 (F): N 120.513 120.513 120.049 0.464 RESID 18 (F): HA 4.003 4.003 4.217 -0.214 RESID 18 (F): CA 62.804 62.804 61.663 1.141 RESID 18 (F): CB 39.640 39.640 39.423 0.217 RESID 18 (F): H 7.831 7.831 8.531 -0.700 RESID 19 (T): N 114.555 114.555 115.695 -1.140 RESID 19 (T): HA 3.657 3.657 4.152 -0.495 RESID 19 (T): CA 66.485 66.485 66.604 -0.119 RESID 19 (T): CB 68.345 68.345 68.692 -0.347 RESID 19 (T): H 9.036 9.036 8.164 0.872 RESID 20 (S): N 113.030 113.030 117.085 -4.055 RESID 20 (S): HA 4.062 4.062 4.007 0.055 RESID 20 (S): CA 60.610 60.610 61.028 -0.418 RESID 20 (S): CB 63.843 63.843 63.076 0.767 RESID 20 (S): H 7.809 7.809 8.504 -0.695 RESID 21 (N): N 115.629 115.629 116.738 -1.109 RESID 21 (N): HA 4.411 4.411 4.316 0.095 RESID 21 (N): CA 56.989 56.989 53.876 3.113 RESID 21 (N): CB 41.580 41.580 38.187 3.393 RESID 21 (N): H 7.362 7.362 7.307 0.055 RESID 22 (F): N 117.773 117.773 116.069 1.704 RESID 22 (F): HA 4.273 4.273 4.631 -0.358 RESID 22 (F): CA 56.460 56.460 56.889 -0.429 RESID 22 (F): CB 37.830 37.830 40.537 -2.707 RESID 22 (F): H 8.296 8.296 7.922 0.374 RESID 23 (N): N 115.026 115.026 119.173 -4.147 RESID 23 (N): HA 4.529 4.529 4.436 0.093 RESID 23 (N): CA 53.642 53.642 52.941 0.700 RESID 23 (N): CB 36.623 36.623 38.816 -2.193 RESID 23 (N): H 6.097 6.097 8.014 -1.917 RESID 24 (N): N 122.900 122.900 122.810 0.090 RESID 24 (N): HA 4.433 4.433 4.284 0.149 RESID 24 (N): CA 53.273 53.273 53.888 -0.615 RESID 24 (N): CB 37.892 37.892 38.317 -0.425 RESID 24 (N): H 7.083 7.083 7.813 -0.730 RESID 25 (G): N 105.587 105.587 109.492 -3.905 RESID 25 (G): CA 44.865 44.865 45.367 -0.502 RESID 25 (G): H 8.520 8.520 8.389 0.131 RESID 26 (I): N 120.182 120.182 119.189 0.993 RESID 26 (I): HA 4.174 4.174 4.461 -0.287 RESID 26 (I): CA 60.443 60.443 59.011 1.432 RESID 26 (I): CB 40.515 40.515 39.967 0.548 RESID 26 (I): H 6.944 6.944 7.672 -0.728 RESID 27 (G): N 111.665 111.665 107.256 4.409 RESID 27 (G): CA 45.319 45.319 45.155 0.164 RESID 27 (G): H 8.457 8.457 8.504 -0.047 RESID 28 (R): N 117.565 117.565 119.754 -2.189 RESID 28 (R): CA 53.565 53.565 56.128 -2.563 RESID 28 (R): H 6.741 6.741 7.874 -1.133 RESID 29 (H): CA 58.003 58.003 55.996 2.007 RESID 29 (H): CB 29.044 29.044 30.987 -1.943 RESID 29 (H): H 8.636 8.636 8.378 0.258 RESID 30 (K): N 119.344 119.344 119.956 -0.612 RESID 30 (K): HA 4.421 4.421 3.870 0.551 RESID 30 (K): CA 56.864 56.864 55.691 1.173 RESID 30 (K): CB 35.191 35.191 34.141 1.050 RESID 30 (K): H 7.870 7.870 7.425 0.445 RESID 31 (T): N 118.233 118.233 117.356 0.877 RESID 31 (T): HA 4.125 4.125 3.781 0.344 RESID 31 (T): CA 63.175 63.175 62.530 0.645 RESID 31 (T): H 8.436 8.436 7.775 0.661 RESID 32 (Y): N 124.026 124.026 126.588 -2.562 RESID 32 (Y): HA 4.936 4.936 4.894 0.042 RESID 32 (Y): CA 57.501 57.501 57.887 -0.386 RESID 32 (Y): CB 44.404 44.404 41.860 2.544 RESID 32 (Y): H 8.244 8.244 8.277 -0.033 RESID 33 (L): N 125.428 125.428 124.484 0.944 RESID 33 (L): HA 5.079 5.079 5.329 -0.250 RESID 33 (L): CA 54.838 54.838 53.502 1.335 RESID 33 (L): CB 46.984 46.984 45.991 0.993 RESID 33 (L): H 9.232 9.232 9.154 0.078 RESID 34 (C): N 125.975 125.975 125.395 0.580 RESID 34 (C): HA 5.006 5.006 4.858 0.148 RESID 34 (C): CA 57.145 57.145 56.310 0.835 RESID 34 (C): CB 28.302 28.302 27.085 1.216 RESID 34 (C): H 9.640 9.640 8.826 0.814 RESID 35 (Y): N 121.183 121.183 123.239 -2.056 RESID 35 (Y): HA 6.488 6.488 5.651 0.837 RESID 35 (Y): CA 54.782 54.782 54.963 -0.181 RESID 35 (Y): CB 43.090 43.090 40.180 2.910 RESID 35 (Y): H 9.094 9.094 8.510 0.584 RESID 36 (E): N 115.538 115.538 122.124 -6.586 RESID 36 (E): HA 5.435 5.435 4.836 0.599 RESID 36 (E): CA 55.391 55.391 54.901 0.490 RESID 36 (E): CB 34.544 34.544 34.837 -0.293 RESID 36 (E): H 8.977 8.977 8.592 0.385 RESID 37 (V): N 121.600 121.600 122.069 -0.469 RESID 37 (V): HA 5.159 5.159 4.828 0.331 RESID 37 (V): CA 62.048 62.048 61.642 0.406 RESID 37 (V): CB 35.070 35.070 34.664 0.406 RESID 37 (V): H 9.271 9.271 8.920 0.351 RESID 38 (E): N 125.227 125.227 125.100 0.127 RESID 38 (E): HA 5.218 5.218 5.214 0.004 RESID 38 (E): CA 54.252 54.252 54.149 0.103 RESID 38 (E): CB 34.927 34.927 34.333 0.594 RESID 38 (E): H 9.114 9.114 8.576 0.538 RESID 39 (R): N 124.872 124.872 121.408 3.464 RESID 39 (R): HA 5.365 5.365 4.355 1.010 RESID 39 (R): CA 55.247 55.247 54.938 0.309 RESID 39 (R): CB 32.565 32.565 32.729 -0.164 RESID 39 (R): H 9.215 9.215 8.360 0.855 RESID 40 (L): N 126.510 126.510 125.884 0.626 RESID 40 (L): HA 4.753 4.753 4.507 0.246 RESID 40 (L): CA 54.323 54.323 54.506 -0.183 RESID 40 (L): CB 40.843 40.843 44.122 -3.279 RESID 40 (L): H 8.659 8.659 7.870 0.789 RESID 41 (D): N 124.410 124.410 125.694 -1.284 RESID 41 (D): HA 4.793 4.793 4.756 0.037 RESID 41 (D): CA 53.218 53.218 54.184 -0.967 RESID 41 (D): CB 41.733 41.733 43.084 -1.351 RESID 41 (D): H 8.575 8.575 8.119 0.456 RESID 42 (N): N 123.319 123.319 123.030 0.289 RESID 42 (N): HA 4.420 4.420 4.417 0.003 RESID 42 (N): CA 54.173 54.173 53.531 0.642 RESID 42 (N): CB 37.847 37.847 38.231 -0.384 RESID 42 (N): H 9.048 9.048 8.877 0.171 RESID 43 (G): N 106.044 106.044 103.304 2.740 RESID 43 (G): CA 45.394 45.394 45.595 -0.201 RESID 43 (G): H 8.548 8.548 8.378 0.170 RESID 44 (T): N 115.893 115.893 120.414 -4.521 RESID 44 (T): HA 4.524 4.524 4.230 0.294 RESID 44 (T): CA 61.285 61.285 63.511 -2.226 RESID 44 (T): CB 70.572 70.572 68.984 1.588 RESID 44 (T): H 7.833 7.833 7.587 0.246 RESID 45 (S): N 119.589 119.589 123.168 -3.579 RESID 45 (S): HA 4.804 4.804 5.083 -0.279 RESID 45 (S): CA 58.080 58.080 56.949 1.131 RESID 45 (S): CB 64.265 64.265 64.022 0.243 RESID 45 (S): H 8.590 8.590 8.605 -0.015 RESID 46 (V): N 125.827 125.827 127.854 -2.027 RESID 46 (V): HA 4.293 4.293 4.151 0.142 RESID 46 (V): CA 61.843 61.843 61.474 0.368 RESID 46 (V): CB 33.517 33.517 32.391 1.126 RESID 46 (V): H 9.034 9.034 8.753 0.281 RESID 47 (K): N 126.528 126.528 128.884 -2.356 RESID 47 (K): HA 4.285 4.285 4.301 -0.016 RESID 47 (K): CA 57.665 57.665 56.557 1.107 RESID 47 (K): CB 32.792 32.792 33.271 -0.479 RESID 47 (K): H 8.738 8.738 8.394 0.344 RESID 48 (M): N 122.645 122.645 124.293 -1.648 RESID 48 (M): HA 5.195 5.195 4.609 0.586 RESID 48 (M): CA 54.747 54.747 55.625 -0.878 RESID 48 (M): CB 32.379 32.379 33.881 -1.502 RESID 48 (M): H 8.334 8.334 8.178 0.156 RESID 49 (D): N 123.713 123.713 121.308 2.405 RESID 49 (D): HA 4.424 4.424 4.581 -0.157 RESID 49 (D): CA 56.610 56.610 56.098 0.512 RESID 49 (D): CB 41.034 41.034 41.435 -0.401 RESID 49 (D): H 8.575 8.575 8.690 -0.115 RESID 50 (Q): N 117.540 117.540 118.838 -1.298 RESID 50 (Q): H 9.110 9.110 8.478 0.632 RESID 51 (H): HA 5.151 5.151 4.719 0.432 RESID 51 (H): CA 54.834 54.834 56.520 -1.686 RESID 51 (H): H 8.031 8.031 8.293 -0.262 RESID 52 (R): N 117.888 117.888 120.920 -3.032 RESID 52 (R): HA 5.237 5.237 4.443 0.794 RESID 52 (R): CA 55.055 55.055 55.092 -0.037 RESID 52 (R): CB 33.054 33.054 32.478 0.576 RESID 52 (R): H 7.685 7.685 7.498 0.187 RESID 53 (G): N 108.573 108.573 105.469 3.104 RESID 53 (G): CA 45.708 45.708 45.191 0.517 RESID 53 (G): H 7.529 7.529 7.233 0.296 RESID 54 (F): N 113.146 113.146 116.616 -3.470 RESID 54 (F): HA 5.995 5.995 5.647 0.348 RESID 54 (F): CA 55.856 55.856 56.380 -0.524 RESID 54 (F): CB 44.363 44.363 41.987 2.376 RESID 54 (F): H 8.287 8.287 7.886 0.401 RESID 55 (L): N 119.389 119.389 120.320 -0.931 RESID 55 (L): HA 4.695 4.695 4.808 -0.113 RESID 55 (L): CA 53.712 53.712 53.330 0.383 RESID 55 (L): CB 46.628 46.628 46.225 0.403 RESID 55 (L): H 9.452 9.452 8.939 0.513 RESID 56 (H): N 114.176 114.176 114.267 -0.091 RESID 56 (H): HA 5.439 5.439 5.151 0.288 RESID 56 (H): CA 53.465 53.465 53.056 0.409 RESID 56 (H): CB 31.467 31.467 32.908 -1.441 RESID 56 (H): H 7.709 7.709 7.359 0.350 RESID 57 (N): N 116.522 116.522 118.260 -1.738 RESID 57 (N): HA 4.415 4.415 4.645 -0.230 RESID 57 (N): CA 54.184 54.184 52.601 1.583 RESID 57 (N): CB 38.662 38.662 39.377 -0.715 RESID 57 (N): H 8.684 8.684 8.064 0.620 RESID 58 (Q): N 122.850 122.850 118.022 4.828 RESID 58 (Q): HA 4.389 4.389 4.544 -0.155 RESID 58 (Q): CA 54.853 54.853 54.964 -0.111 RESID 58 (Q): CB 30.382 30.382 31.722 -1.340 RESID 58 (Q): H 9.099 9.099 7.767 1.332 RESID 59 (A): HA 4.300 4.300 4.306 -0.006 RESID 59 (A): CA 52.504 52.504 52.394 0.110 RESID 59 (A): CB 19.421 19.421 19.507 -0.086 RESID 60 (K): N 119.998 119.998 122.184 -2.186 RESID 60 (K): HA 3.776 3.776 4.277 -0.501 RESID 60 (K): CA 56.301 56.301 56.103 0.198 RESID 60 (K): CB 32.816 32.816 32.344 0.472 RESID 60 (K): H 8.344 8.344 8.248 0.096 RESID 61 (N): N 119.688 119.688 123.007 -3.319 RESID 61 (N): HA 4.455 4.455 4.801 -0.346 RESID 61 (N): CA 52.904 52.904 53.191 -0.287 RESID 61 (N): CB 38.537 38.537 39.382 -0.845 RESID 61 (N): H 8.643 8.643 8.515 0.128 RESID 62 (L): N 124.761 124.761 122.014 2.747 RESID 62 (L): HA 3.934 3.934 4.629 -0.695 RESID 62 (L): CA 57.245 57.245 55.108 2.136 RESID 62 (L): CB 40.943 40.943 42.155 -1.212 RESID 62 (L): H 8.873 8.873 8.590 0.283 RESID 63 (L): N 120.312 120.312 120.531 -0.219 RESID 63 (L): HA 4.199 4.199 4.025 0.174 RESID 63 (L): CA 57.077 57.077 57.299 -0.222 RESID 63 (L): CB 41.257 41.257 41.485 -0.228 RESID 63 (L): H 8.145 8.145 8.307 -0.162 RESID 64 (C): N 113.898 113.898 116.065 -2.167 RESID 64 (C): HA 4.171 4.171 4.413 -0.242 RESID 64 (C): CA 57.784 57.784 59.051 -1.267 RESID 64 (C): CB 28.718 28.718 29.122 -0.404 RESID 64 (C): H 7.376 7.376 8.061 -0.685 RESID 65 (G): N 108.894 108.894 109.472 -0.578 RESID 65 (G): CA 45.983 45.983 44.860 1.123 RESID 65 (G): H 7.789 7.789 7.706 0.083 RESID 66 (F): N 118.711 118.711 118.390 0.321 RESID 66 (F): HA 3.917 3.917 4.069 -0.152 RESID 66 (F): CA 55.940 55.940 59.401 -3.461 RESID 66 (F): CB 40.268 40.268 37.728 2.540 RESID 66 (F): H 7.699 7.699 7.854 -0.155 RESID 67 (Y): N 124.623 124.623 122.349 2.274 RESID 67 (Y): HA 4.300 4.300 4.755 -0.455 RESID 67 (Y): CA 58.764 58.764 57.265 1.499 RESID 67 (Y): CB 38.153 38.153 41.273 -3.120 RESID 67 (Y): H 8.568 8.568 7.675 0.893 RESID 69 (R): N 121.427 121.427 124.035 -2.608 RESID 69 (R): CA 57.057 57.057 55.130 1.927 RESID 69 (R): CB 32.296 32.296 30.051 2.245 RESID 69 (R): H 8.313 8.313 8.118 0.195 RESID 70 (H): N 128.351 128.351 124.194 4.157 RESID 70 (H): HA 4.782 4.782 4.367 0.415 RESID 70 (H): CA 56.716 56.716 57.658 -0.943 RESID 70 (H): CB 31.776 31.776 32.198 -0.422 RESID 70 (H): H 9.182 9.182 8.425 0.757 RESID 71 (A): N 125.649 125.649 128.163 -2.514 RESID 71 (A): HA 3.357 3.357 3.994 -0.637 RESID 71 (A): CA 55.782 55.782 55.381 0.401 RESID 71 (A): CB 18.010 18.010 19.112 -1.102 RESID 71 (A): H 8.968 8.968 8.775 0.193 RESID 72 (E): N 119.941 119.941 118.565 1.376 RESID 72 (E): HA 2.977 2.977 3.676 -0.699 RESID 72 (E): CA 60.956 60.956 59.245 1.711 RESID 72 (E): CB 28.006 28.006 29.029 -1.023 RESID 72 (E): H 12.692 12.692 8.742 3.950 RESID 73 (L): N 114.882 114.882 119.537 -4.655 RESID 73 (L): HA 3.585 3.585 4.038 -0.453 RESID 73 (L): CA 56.661 56.661 58.338 -1.677 RESID 73 (L): CB 39.245 39.245 41.574 -2.329 RESID 73 (L): H 6.637 6.637 7.789 -1.152 RESID 74 (R): N 117.799 117.799 118.645 -0.846 RESID 74 (R): CA 59.042 59.042 58.812 0.230 RESID 74 (R): CB 29.175 29.175 29.992 -0.817 RESID 74 (R): H 7.556 7.556 7.564 -0.008 RESID 75 (F): N 119.783 119.783 119.891 -0.108 RESID 75 (F): HA 3.561 3.561 4.272 -0.711 RESID 75 (F): CA 61.674 61.674 59.205 2.469 RESID 75 (F): CB 38.038 38.038 39.306 -1.268 RESID 75 (F): H 8.233 8.233 8.114 0.119 RESID 76 (L): N 119.526 119.526 121.721 -2.195 RESID 76 (L): HA 3.558 3.558 2.984 0.574 RESID 76 (L): CA 58.039 58.039 57.435 0.604 RESID 76 (L): CB 39.016 39.016 40.252 -1.236 RESID 76 (L): H 7.629 7.629 8.336 -0.707 RESID 77 (D): N 118.215 118.215 118.631 -0.416 RESID 77 (D): HA 4.158 4.158 4.133 0.025 RESID 77 (D): CA 56.400 56.400 57.255 -0.855 RESID 77 (D): CB 40.368 40.368 40.365 0.003 RESID 77 (D): H 8.190 8.190 7.588 0.602 RESID 78 (L): N 117.496 117.496 119.753 -2.257 RESID 78 (L): HA 4.290 4.290 3.863 0.427 RESID 78 (L): CA 54.985 54.985 57.102 -2.117 RESID 78 (L): CB 42.401 42.401 40.863 1.538 RESID 78 (L): H 7.252 7.252 7.782 -0.530 RESID 79 (V): N 120.915 120.915 119.674 1.241 RESID 79 (V): HA 3.223 3.223 3.683 -0.460 RESID 79 (V): CA 68.528 68.528 68.501 0.026 RESID 79 (V): CB 29.120 29.120 28.483 0.637 RESID 79 (V): H 7.179 7.179 8.030 -0.851 RESID 80 (P): HA 3.975 3.975 4.168 -0.193 RESID 80 (P): CA 66.787 66.787 65.999 0.788 RESID 80 (P): CB 29.808 29.808 31.308 -1.500 RESID 81 (S): N 112.727 112.727 111.687 1.040 RESID 81 (S): HA 4.314 4.314 4.256 0.058 RESID 81 (S): CA 60.618 60.618 61.243 -0.625 RESID 81 (S): CB 63.450 63.450 63.753 -0.303 RESID 81 (S): H 7.828 7.828 7.724 0.104 RESID 82 (L): N 120.918 120.918 120.560 0.358 RESID 82 (L): HA 3.874 3.874 4.183 -0.309 RESID 82 (L): CA 55.492 55.492 56.931 -1.439 RESID 82 (L): CB 40.211 40.211 42.600 -2.389 RESID 82 (L): H 7.912 7.912 7.497 0.415 RESID 83 (Q): N 111.397 111.397 117.097 -5.700 RESID 83 (Q): HA 3.808 3.808 4.039 -0.231 RESID 83 (Q): CA 56.166 56.166 55.836 0.330 RESID 83 (Q): CB 26.668 26.668 27.565 -0.897 RESID 83 (Q): H 7.458 7.458 7.969 -0.511 RESID 84 (L): N 118.520 118.520 120.473 -1.953 RESID 84 (L): HA 3.719 3.719 4.054 -0.335 RESID 84 (L): CA 54.742 54.742 56.193 -1.451 RESID 84 (L): CB 39.245 39.245 42.385 -3.139 RESID 84 (L): H 8.736 8.736 7.998 0.738 RESID 85 (D): N 126.187 126.187 122.874 3.313 RESID 85 (D): HA 4.883 4.883 4.845 0.038 RESID 85 (D): CA 51.346 51.346 52.000 -0.654 RESID 85 (D): CB 42.948 42.948 41.990 0.958 RESID 85 (D): H 8.415 8.415 8.350 0.065 RESID 86 (P): HA 3.928 3.928 3.872 0.056 RESID 86 (P): CA 63.638 63.638 63.516 0.122 RESID 86 (P): CB 31.286 31.286 32.130 -0.844 RESID 87 (A): N 121.030 121.030 122.599 -1.569 RESID 87 (A): HA 4.418 4.418 4.078 0.340 RESID 87 (A): CA 52.172 52.172 53.999 -1.827 RESID 87 (A): CB 19.348 19.348 18.652 0.696 RESID 87 (A): H 8.504 8.504 7.775 0.729 RESID 88 (Q): N 119.601 119.601 116.942 2.659 RESID 88 (Q): HA 4.522 4.522 4.446 0.076 RESID 88 (Q): CA 53.434 53.434 54.906 -1.472 RESID 88 (Q): CB 30.049 30.049 30.698 -0.649 RESID 88 (Q): H 8.125 8.125 8.013 0.112 RESID 89 (I): N 118.195 118.195 118.734 -0.539 RESID 89 (I): HA 4.969 4.969 4.682 0.287 RESID 89 (I): CA 59.541 59.541 61.052 -1.511 RESID 89 (I): CB 39.252 39.252 38.907 0.345 RESID 89 (I): H 8.099 8.099 8.476 -0.377 RESID 90 (Y): N 122.421 122.421 121.219 1.202 RESID 90 (Y): HA 5.361 5.361 5.274 0.087 RESID 90 (Y): CA 56.040 56.040 57.257 -1.217 RESID 90 (Y): CB 42.826 42.826 43.947 -1.121 RESID 90 (Y): H 8.892 8.892 8.334 0.558 RESID 91 (R): N 121.043 121.043 121.313 -0.270 RESID 91 (R): HA 5.243 5.243 4.779 0.464 RESID 91 (R): CA 54.535 54.535 55.848 -1.313 RESID 91 (R): CB 33.132 33.132 32.973 0.159 RESID 91 (R): H 9.327 9.327 9.205 0.122 RESID 92 (V): N 132.287 132.287 129.569 2.718 RESID 92 (V): HA 4.924 4.924 5.184 -0.260 RESID 92 (V): CA 60.905 60.905 60.329 0.576 RESID 92 (V): CB 32.853 32.853 32.399 0.454 RESID 92 (V): H 9.668 9.668 9.084 0.584 RESID 93 (T): N 124.468 124.468 124.185 0.283 RESID 93 (T): HA 5.264 5.264 4.744 0.520 RESID 93 (T): CA 61.616 61.616 62.270 -0.654 RESID 93 (T): CB 70.082 70.082 69.649 0.433 RESID 93 (T): H 9.381 9.381 8.505 0.876 RESID 94 (W): N 124.491 124.491 127.683 -3.192 RESID 94 (W): HA 5.666 5.666 5.119 0.547 RESID 94 (W): CA 52.205 52.205 55.096 -2.891 RESID 94 (W): CB 33.668 33.668 31.176 2.492 RESID 94 (W): H 9.071 9.071 9.185 -0.114 RESID 95 (F): N 122.179 122.179 122.650 -0.471 RESID 95 (F): HA 5.670 5.670 5.008 0.662 RESID 95 (F): CA 56.774 56.774 57.411 -0.637 RESID 95 (F): CB 39.449 39.449 40.835 -1.386 RESID 95 (F): H 9.578 9.578 8.580 0.998 RESID 96 (I): N 125.072 125.072 121.530 3.542 RESID 96 (I): HA 5.973 5.973 5.381 0.592 RESID 96 (I): CA 58.427 58.427 59.621 -1.194 RESID 96 (I): CB 45.073 45.073 40.756 4.317 RESID 96 (I): H 9.816 9.816 8.478 1.338 RESID 97 (S): N 124.020 124.020 117.955 6.065 RESID 97 (S): HA 3.623 3.623 4.932 -1.309 RESID 97 (S): CA 61.750 61.750 59.736 2.014 RESID 97 (S): CB 63.711 63.711 64.268 -0.557 RESID 97 (S): H 9.156 9.156 8.482 0.674 RESID 98 (W): N 114.829 114.829 121.765 -6.936 RESID 98 (W): HA 5.339 5.339 5.223 0.116 RESID 98 (W): CA 54.671 54.671 57.250 -2.579 RESID 98 (W): CB 34.751 34.751 31.959 2.792 RESID 98 (W): H 6.619 6.619 7.819 -1.200 RESID 99 (S): N 115.444 115.444 118.981 -3.537 RESID 99 (S): CA 58.045 58.045 57.067 0.978 RESID 99 (S): CB 61.927 61.927 64.141 -2.215 RESID 99 (S): H 8.590 8.590 8.330 0.260 RESID 100 (P): CA 61.925 61.925 62.744 -0.819 RESID 100 (P): CB 34.796 34.796 32.773 2.023 RESID 101 (C): N 121.768 121.768 119.466 2.302 RESID 101 (C): CA 58.659 58.659 57.815 0.844 RESID 101 (C): CB 30.189 30.189 28.532 1.657 RESID 101 (C): H 8.686 8.686 8.192 0.494 RESID 102 (F): N 115.031 115.031 123.093 -8.062 RESID 102 (F): CA 58.960 58.960 58.306 0.654 RESID 102 (F): CB 40.157 40.157 39.320 0.837 RESID 102 (F): H 9.318 9.318 8.611 0.707 RESID 103 (S): N 119.552 119.552 123.556 -4.004 RESID 103 (S): HA 3.713 3.713 4.141 -0.428 RESID 103 (S): CA 63.368 63.368 61.556 1.812 RESID 103 (S): CB 60.539 60.539 62.813 -2.274 RESID 103 (S): H 10.858 10.858 9.012 1.846 RESID 104 (W): N 117.909 117.909 123.103 -5.194 RESID 104 (W): HA 3.776 3.776 4.710 -0.934 RESID 104 (W): CA 59.214 59.214 58.932 0.282 RESID 104 (W): CB 27.886 27.886 29.173 -1.287 RESID 104 (W): H 7.880 7.880 8.338 -0.458 RESID 105 (G): N 106.359 106.359 107.644 -1.285 RESID 105 (G): CA 46.081 46.081 47.401 -1.320 RESID 105 (G): H 7.468 7.468 9.078 -1.610 RESID 106 (C): N 120.359 120.359 120.125 0.234 RESID 106 (C): HA 3.859 3.859 4.348 -0.489 RESID 106 (C): CA 67.102 67.102 60.897 6.205 RESID 106 (C): CB 28.718 28.718 25.663 3.054 RESID 106 (C): H 7.366 7.366 7.618 -0.252 RESID 107 (A): N 119.725 119.725 125.263 -5.538 RESID 107 (A): HA 3.865 3.865 3.941 -0.076 RESID 107 (A): CA 56.934 56.934 55.399 1.535 RESID 107 (A): CB 18.443 18.443 18.176 0.267 RESID 107 (A): H 8.719 8.719 8.586 0.133 RESID 108 (G): N 103.829 103.829 106.758 -2.929 RESID 108 (G): CA 46.894 46.894 47.301 -0.407 RESID 108 (G): H 8.555 8.555 8.206 0.349 RESID 109 (E): N 123.162 123.162 122.280 0.882 RESID 109 (E): HA 4.266 4.266 4.106 0.160 RESID 109 (E): CA 59.292 59.292 59.398 -0.106 RESID 109 (E): CB 30.382 30.382 29.481 0.901 RESID 109 (E): H 8.023 8.023 7.704 0.319 RESID 110 (V): N 121.866 121.866 119.911 1.955 RESID 110 (V): HA 3.699 3.699 3.784 -0.085 RESID 110 (V): CA 67.043 67.043 65.744 1.299 RESID 110 (V): CB 31.006 31.006 31.412 -0.406 RESID 110 (V): H 8.942 8.942 8.214 0.728 RESID 111 (R): N 120.587 120.587 120.738 -0.151 RESID 111 (R): HA 3.786 3.786 3.719 0.067 RESID 111 (R): CA 60.081 60.081 59.983 0.098 RESID 111 (R): CB 29.175 29.175 30.010 -0.835 RESID 111 (R): H 8.653 8.653 8.549 0.104 RESID 112 (A): N 120.687 120.687 121.076 -0.389 RESID 112 (A): HA 4.134 4.134 4.023 0.111 RESID 112 (A): CA 55.418 55.418 54.987 0.431 RESID 112 (A): CB 17.991 17.991 18.095 -0.104 RESID 112 (A): H 7.875 7.875 7.855 0.020 RESID 113 (F): N 118.950 118.950 119.488 -0.538 RESID 113 (F): HA 4.337 4.337 4.117 0.220 RESID 113 (F): CA 61.376 61.376 61.152 0.224 RESID 113 (F): CB 39.387 39.387 38.986 0.401 RESID 113 (F): H 8.139 8.139 7.726 0.413 RESID 114 (L): N 120.595 120.595 120.739 -0.144 RESID 114 (L): HA 3.800 3.800 3.692 0.108 RESID 114 (L): CA 57.133 57.133 58.121 -0.988 RESID 114 (L): CB 40.909 40.909 42.045 -1.136 RESID 114 (L): H 8.639 8.639 8.237 0.402 RESID 115 (Q): N 117.666 117.666 116.824 0.842 RESID 115 (Q): HA 4.023 4.023 3.880 0.143 RESID 115 (Q): CA 58.386 58.386 58.461 -0.075 RESID 115 (Q): CB 28.538 28.538 28.521 0.017 RESID 115 (Q): H 8.167 8.167 8.058 0.109 RESID 116 (E): N 115.380 115.380 118.370 -2.990 RESID 116 (E): HA 4.322 4.322 4.349 -0.027 RESID 116 (E): CA 57.062 57.062 56.786 0.276 RESID 116 (E): CB 30.715 30.715 30.975 -0.260 RESID 116 (E): H 7.448 7.448 7.623 -0.175 RESID 117 (N): N 119.831 119.831 118.618 1.213 RESID 117 (N): HA 5.065 5.065 4.940 0.125 RESID 117 (N): CA 52.185 52.185 52.408 -0.223 RESID 117 (N): CB 38.246 38.246 38.353 -0.107 RESID 117 (N): H 7.632 7.632 8.165 -0.533 RESID 118 (T): N 111.041 111.041 115.149 -4.108 RESID 118 (T): HA 4.317 4.317 3.916 0.401 RESID 118 (T): CA 64.081 64.081 63.901 0.180 RESID 118 (T): CB 68.767 68.767 68.806 -0.039 RESID 118 (T): H 8.054 8.054 7.551 0.503 RESID 119 (H): N 120.403 120.403 115.108 5.295 RESID 119 (H): HA 4.289 4.289 4.594 -0.305 RESID 119 (H): CA 56.601 56.601 54.886 1.715 RESID 119 (H): CB 30.320 30.320 28.686 1.634 RESID 119 (H): H 9.248 9.248 7.977 1.271 RESID 120 (V): N 120.001 120.001 112.444 7.557 RESID 120 (V): HA 4.526 4.526 5.014 -0.488 RESID 120 (V): CA 61.890 61.890 59.169 2.721 RESID 120 (V): CB 32.995 32.995 34.841 -1.846 RESID 120 (V): H 7.379 7.379 7.077 0.302 RESID 121 (R): N 125.312 125.312 122.088 3.224 RESID 121 (R): HA 4.810 4.810 4.490 0.320 RESID 121 (R): CA 53.067 53.067 55.004 -1.937 RESID 121 (R): CB 30.580 30.580 32.299 -1.719 RESID 121 (R): H 8.775 8.775 8.191 0.584 RESID 122 (L): N 125.483 125.483 125.035 0.448 RESID 122 (L): HA 5.160 5.160 4.868 0.292 RESID 122 (L): CA 53.301 53.301 53.844 -0.543 RESID 122 (L): CB 46.672 46.672 44.191 2.481 RESID 122 (L): H 9.345 9.345 8.594 0.751 RESID 123 (R): N 127.748 127.748 126.091 1.657 RESID 123 (R): HA 4.736 4.736 4.399 0.337 RESID 123 (R): CA 54.167 54.167 54.641 -0.473 RESID 123 (R): CB 32.812 32.812 32.241 0.571 RESID 123 (R): H 9.053 9.053 8.362 0.691 RESID 124 (I): N 123.665 123.665 124.116 -0.451 RESID 124 (I): HA 4.442 4.442 4.339 0.103 RESID 124 (I): CA 60.759 60.759 60.633 0.126 RESID 124 (I): CB 41.893 41.893 40.602 1.291 RESID 124 (I): H 9.019 9.019 8.634 0.385 RESID 125 (F): N 126.320 126.320 127.053 -0.733 RESID 125 (F): HA 5.165 5.165 5.398 -0.233 RESID 125 (F): CA 55.914 55.914 55.537 0.377 RESID 125 (F): CB 40.819 40.819 40.109 0.710 RESID 125 (F): H 9.359 9.359 8.070 1.289 RESID 126 (A): N 124.526 124.526 127.727 -3.201 RESID 126 (A): HA 5.816 5.816 4.872 0.944 RESID 126 (A): CA 48.870 48.870 51.191 -2.321 RESID 126 (A): CB 20.334 20.334 18.785 1.549 RESID 126 (A): H 9.091 9.091 8.444 0.647 RESID 127 (A): N 126.272 126.272 129.139 -2.867 RESID 127 (A): HA 4.751 4.751 4.413 0.338 RESID 127 (A): CA 55.468 55.468 53.758 1.710 RESID 127 (A): CB 19.605 19.605 19.765 -0.160 RESID 127 (A): H 9.049 9.049 9.157 -0.108 RESID 128 (R): N 108.570 108.570 117.618 -9.048 RESID 128 (R): CA 54.414 54.414 54.922 -0.508 RESID 128 (R): CB 37.206 37.206 33.643 3.563 RESID 128 (R): H 6.741 6.741 7.971 -1.230 RESID 129 (I): N 121.285 121.285 124.957 -3.672 RESID 129 (I): HA 4.291 4.291 4.154 0.137 RESID 129 (I): CA 60.867 60.867 60.626 0.241 RESID 129 (I): CB 38.829 38.829 38.292 0.537 RESID 129 (I): H 8.340 8.340 8.208 0.132 RESID 130 (Y): N 130.143 130.143 125.697 4.446 RESID 130 (Y): HA 5.335 5.335 4.321 1.014 RESID 130 (Y): CA 56.926 56.926 57.539 -0.613 RESID 130 (Y): CB 38.163 38.163 40.904 -2.741 RESID 130 (Y): H 8.870 8.870 8.284 0.586 RESID 131 (D): N 123.662 123.662 120.482 3.180 RESID 131 (D): HA 3.667 3.667 4.845 -1.178 RESID 131 (D): CA 54.713 54.713 53.422 1.290 RESID 131 (D): CB 38.901 38.901 41.378 -2.477 RESID 131 (D): H 8.123 8.123 8.020 0.103 RESID 132 (Y): N 116.852 116.852 119.759 -2.907 RESID 132 (Y): HA 3.915 3.915 4.712 -0.797 RESID 132 (Y): CA 59.468 59.468 59.672 -0.204 RESID 132 (Y): CB 39.037 39.037 38.955 0.082 RESID 132 (Y): H 6.448 6.448 8.310 -1.862 RESID 133 (D): N 116.930 116.930 117.839 -0.909 RESID 133 (D): CA 50.165 50.165 52.575 -2.410 RESID 133 (D): CB 42.782 42.782 41.935 0.847 RESID 133 (D): H 7.005 7.005 8.156 -1.151 RESID 134 (P): HA 4.103 4.103 4.697 -0.594 RESID 134 (P): CA 63.701 63.701 63.503 0.198 RESID 134 (P): CB 32.090 32.090 30.795 1.295 RESID 135 (L): N 120.252 120.252 120.766 -0.514 RESID 135 (L): HA 4.698 4.698 3.958 0.740 RESID 135 (L): CA 54.381 54.381 55.868 -1.487 RESID 135 (L): CB 39.744 39.744 41.675 -1.931 RESID 135 (L): H 8.456 8.456 8.025 0.431 RESID 136 (Y): N 117.432 117.432 118.418 -0.986 RESID 136 (Y): HA 4.061 4.061 4.073 -0.012 RESID 136 (Y): CA 61.058 61.058 59.770 1.288 RESID 136 (Y): CB 37.580 37.580 37.105 0.475 RESID 136 (Y): H 8.028 8.028 7.876 0.152 RESID 137 (K): N 122.000 122.000 119.407 2.593 RESID 137 (K): CA 60.299 60.299 59.353 0.946 RESID 137 (K): CB 30.798 30.798 31.461 -0.663 RESID 137 (K): H 7.503 7.503 6.890 0.613 RESID 138 (E): N 121.833 121.833 119.127 2.706 RESID 138 (E): CA 59.841 59.841 59.110 0.731 RESID 138 (E): CB 27.469 27.469 29.353 -1.884 RESID 138 (E): H 8.752 8.752 7.724 1.028 RESID 139 (A): N 119.592 119.592 122.968 -3.376 RESID 139 (A): HA 3.846 3.846 4.035 -0.189 RESID 139 (A): CA 55.140 55.140 55.111 0.028 RESID 139 (A): CB 20.255 20.255 18.502 1.753 RESID 139 (A): H 7.682 7.682 7.479 0.203 RESID 140 (L): N 116.268 116.268 119.183 -2.915 RESID 140 (L): CA 58.193 58.193 57.981 0.212 RESID 140 (L): CB 41.095 41.095 40.782 0.312 RESID 140 (L): H 7.175 7.175 7.830 -0.655 RESID 141 (Q): N 117.550 117.550 117.922 -0.372 RESID 141 (Q): HA 3.719 3.719 3.917 -0.198 RESID 141 (Q): CA 59.051 59.051 58.643 0.408 RESID 141 (Q): CB 27.594 27.594 28.310 -0.716 RESID 141 (Q): H 8.322 8.322 7.560 0.762 RESID 142 (M): N 118.520 118.520 119.430 -0.910 RESID 142 (M): HA 4.135 4.135 3.879 0.256 RESID 142 (M): CA 59.051 59.051 59.262 -0.211 RESID 142 (M): CB 33.170 33.170 32.446 0.724 RESID 142 (M): H 8.241 8.241 7.655 0.586 RESID 143 (L): N 118.659 118.659 118.586 0.073 RESID 143 (L): HA 4.292 4.292 3.816 0.476 RESID 143 (L): CA 58.115 58.115 58.487 -0.372 RESID 143 (L): CB 41.377 41.377 40.880 0.497 RESID 143 (L): H 7.932 7.932 8.511 -0.579 RESID 144 (R): N 121.294 121.294 118.058 3.236 RESID 144 (R): HA 4.426 4.426 3.917 0.509 RESID 144 (R): CA 58.989 58.989 59.337 -0.348 RESID 144 (R): CB 28.108 28.108 29.897 -1.789 RESID 144 (R): H 7.968 7.968 7.799 0.169 RESID 145 (D): N 122.553 122.553 117.281 5.272 RESID 145 (D): HA 4.429 4.429 4.486 -0.057 RESID 145 (D): CA 56.578 56.578 55.800 0.778 RESID 145 (D): CB 39.590 39.590 40.895 -1.306 RESID 145 (D): H 8.868 8.868 7.937 0.931 RESID 146 (A): N 120.102 120.102 120.062 0.040 RESID 146 (A): HA 4.418 4.418 4.438 -0.020 RESID 146 (A): CA 52.034 52.034 52.324 -0.290 RESID 146 (A): CB 19.295 19.295 20.027 -0.732 RESID 146 (A): H 7.737 7.737 7.757 -0.020 RESID 147 (G): N 105.039 105.039 106.243 -1.204 RESID 147 (G): CA 44.864 44.864 44.870 -0.006 RESID 147 (G): H 7.966 7.966 7.654 0.312 RESID 148 (A): N 124.181 124.181 121.059 3.122 RESID 148 (A): HA 4.689 4.689 4.557 0.132 RESID 148 (A): CA 51.459 51.459 50.711 0.748 RESID 148 (A): CB 18.479 18.479 21.248 -2.769 RESID 148 (A): H 8.051 8.051 7.235 0.816 RESID 149 (Q): N 122.185 122.185 119.449 2.736 RESID 149 (Q): HA 4.439 4.439 4.539 -0.100 RESID 149 (Q): CA 54.955 54.955 55.000 -0.045 RESID 149 (Q): CB 29.421 29.421 30.618 -1.197 RESID 149 (Q): H 7.953 7.953 8.030 -0.077 RESID 150 (V): N 127.399 127.399 121.115 6.284 RESID 150 (V): HA 4.752 4.752 5.018 -0.266 RESID 150 (V): CA 61.439 61.439 60.484 0.955 RESID 150 (V): CB 33.178 33.178 33.164 0.014 RESID 150 (V): H 8.658 8.658 8.428 0.230 RESID 151 (S): N 120.616 120.616 122.057 -1.441 RESID 151 (S): HA 5.179 5.179 4.820 0.359 RESID 151 (S): CA 56.981 56.981 57.225 -0.244 RESID 151 (S): CB 66.538 66.538 67.322 -0.784 RESID 151 (S): H 8.737 8.737 8.278 0.459 RESID 152 (I): N 123.180 123.180 122.075 1.105 RESID 152 (I): HA 5.147 5.147 4.622 0.525 RESID 152 (I): CA 56.518 56.518 60.857 -4.339 RESID 152 (I): CB 37.080 37.080 38.601 -1.521 RESID 152 (I): H 8.672 8.672 8.603 0.069 RESID 153 (M): N 123.477 123.477 129.010 -5.533 RESID 153 (M): HA 3.886 3.886 4.484 -0.598 RESID 153 (M): CA 59.053 59.053 56.539 2.514 RESID 153 (M): CB 34.793 34.793 32.936 1.857 RESID 153 (M): H 8.314 8.314 8.071 0.243 RESID 154 (T): N 117.621 117.621 119.723 -2.102 RESID 154 (T): HA 4.951 4.951 4.783 0.168 RESID 154 (T): CA 60.436 60.436 59.797 0.639 RESID 154 (T): CB 72.370 72.370 71.135 1.235 RESID 154 (T): H 9.630 9.630 8.115 1.515 RESID 155 (Y): N 121.751 121.751 122.218 -0.467 RESID 155 (Y): HA 4.099 4.099 4.191 -0.092 RESID 155 (Y): CA 64.439 64.439 61.742 2.697 RESID 155 (Y): CB 39.286 39.286 37.924 1.362 RESID 155 (Y): H 9.769 9.769 8.904 0.865 RESID 156 (D): N 115.555 115.555 117.625 -2.070 RESID 156 (D): HA 4.108 4.108 3.704 0.405 RESID 156 (D): CA 58.260 58.260 57.911 0.348 RESID 156 (D): CB 40.618 40.618 40.142 0.476 RESID 156 (D): H 8.230 8.230 8.485 -0.255 RESID 157 (E): N 117.678 117.678 119.707 -2.029 RESID 157 (E): HA 3.870 3.870 3.807 0.063 RESID 157 (E): CA 60.507 60.507 59.233 1.274 RESID 157 (E): CB 31.048 31.048 29.444 1.604 RESID 157 (E): H 7.470 7.470 7.348 0.122 RESID 158 (F): N 119.869 119.869 119.255 0.614 RESID 158 (F): HA 3.829 3.829 3.812 0.017 RESID 158 (F): CA 62.776 62.776 61.207 1.569 RESID 158 (F): CB 39.907 39.907 38.269 1.638 RESID 158 (F): H 8.077 8.077 8.157 -0.080 RESID 159 (K): N 118.859 118.859 118.480 0.379 RESID 159 (K): HA 3.917 3.917 3.809 0.108 RESID 159 (K): CA 59.231 59.231 59.801 -0.570 RESID 159 (K): CB 31.963 31.963 32.264 -0.301 RESID 159 (K): H 8.273 8.273 7.778 0.495 RESID 160 (H): N 115.889 115.889 119.340 -3.451 RESID 160 (H): HA 4.159 4.159 4.464 -0.305 RESID 160 (H): CA 59.981 59.981 58.953 1.028 RESID 160 (H): CB 27.930 27.930 29.299 -1.369 RESID 160 (H): H 7.695 7.695 7.803 -0.108 RESID 161 (C): N 118.188 118.188 117.731 0.457 RESID 161 (C): HA 3.789 3.789 3.173 0.616 RESID 161 (C): CA 63.794 63.794 63.675 0.119 RESID 161 (C): CB 27.886 27.886 26.632 1.254 RESID 161 (C): H 7.885 7.885 8.103 -0.218 RESID 162 (W): N 122.741 122.741 122.531 0.210 RESID 162 (W): HA 3.764 3.764 3.414 0.350 RESID 162 (W): CA 59.717 59.717 59.660 0.057 RESID 162 (W): CB 28.593 28.593 29.027 -0.434 RESID 162 (W): H 8.040 8.040 7.810 0.230 RESID 163 (D): N 113.796 113.796 117.589 -3.793 RESID 163 (D): HA 4.126 4.126 3.175 0.951 RESID 163 (D): CA 56.929 56.929 55.636 1.293 RESID 163 (D): CB 40.535 40.535 39.158 1.377 RESID 163 (D): H 8.319 8.319 7.852 0.467 RESID 164 (T): N 112.008 112.008 113.630 -1.622 RESID 164 (T): HA 3.803 3.803 3.951 -0.148 RESID 164 (T): CA 65.164 65.164 63.828 1.336 RESID 164 (T): CB 70.171 70.171 69.123 1.048 RESID 164 (T): H 7.494 7.494 7.290 0.204 RESID 165 (F): N 115.079 115.079 118.951 -3.872 RESID 165 (F): HA 4.535 4.535 4.465 0.070 RESID 165 (F): CA 57.969 57.969 57.531 0.438 RESID 165 (F): CB 40.368 40.368 40.870 -0.502 RESID 165 (F): H 8.235 8.235 7.333 0.902 RESID 166 (V): N 118.432 118.432 119.245 -0.813 RESID 166 (V): HA 4.025 4.025 4.469 -0.444 RESID 166 (V): CA 61.001 61.001 59.970 1.031 RESID 166 (V): CB 31.355 31.355 34.705 -3.350 RESID 166 (V): H 6.838 6.838 7.231 -0.393 RESID 167 (D): N 126.263 126.263 126.749 -0.486 RESID 167 (D): HA 3.848 3.848 4.601 -0.753 RESID 167 (D): CA 51.630 51.630 53.813 -2.183 RESID 167 (D): CB 38.080 38.080 38.878 -0.798 RESID 167 (D): H 8.498 8.498 8.429 0.069 RESID 168 (H): N 119.890 119.890 116.474 3.416 RESID 168 (H): HA 4.346 4.346 4.193 0.153 RESID 168 (H): CA 56.575 56.575 57.514 -0.939 RESID 168 (H): CB 32.462 32.462 29.601 2.861 RESID 168 (H): H 6.977 6.977 7.393 -0.416 RESID 169 (Q): N 119.254 119.254 114.259 4.995 RESID 169 (Q): HA 3.723 3.723 3.960 -0.237 RESID 169 (Q): CA 56.770 56.770 56.889 -0.119 RESID 169 (Q): CB 26.521 26.521 28.050 -1.529 RESID 169 (Q): H 9.126 9.126 8.602 0.524 RESID 170 (G): N 111.911 111.911 102.299 9.612 RESID 170 (G): CA 44.824 44.824 44.048 0.776 RESID 170 (G): H 11.556 11.556 6.357 5.199 RESID 171 (C): N 123.390 123.390 119.888 3.502 RESID 171 (C): HA 4.716 4.716 5.042 -0.326 RESID 171 (C): CA 57.785 57.785 56.292 1.493 RESID 171 (C): CB 27.904 27.904 29.996 -2.092 RESID 171 (C): H 8.044 8.044 7.202 0.842 RESID 172 (P): HA 4.618 4.618 4.660 -0.042 RESID 172 (P): CA 61.858 61.858 62.427 -0.569 RESID 172 (P): CB 32.529 32.529 32.503 0.026 RESID 173 (F): N 121.101 121.101 118.948 2.153 RESID 173 (F): HA 2.656 2.656 2.886 -0.230 RESID 173 (F): CA 57.541 57.541 57.112 0.429 RESID 173 (F): CB 38.746 38.746 40.085 -1.339 RESID 173 (F): H 8.842 8.842 8.212 0.630 RESID 174 (Q): N 129.493 129.493 123.442 6.051 RESID 174 (Q): HA 4.317 4.317 4.040 0.277 RESID 174 (Q): CA 50.795 50.795 51.247 -0.452 RESID 174 (Q): CB 29.097 29.097 29.414 -0.317 RESID 174 (Q): H 7.250 7.250 6.976 0.274 RESID 175 (P): HA 2.914 2.914 3.790 -0.876 RESID 175 (P): CA 62.423 62.423 62.012 0.411 RESID 176 (W): N 118.133 118.133 120.418 -2.285 RESID 176 (W): HA 4.633 4.633 4.717 -0.084 RESID 176 (W): CA 55.162 55.162 55.397 -0.235 RESID 176 (W): CB 28.889 28.889 29.585 -0.696 RESID 176 (W): H 5.591 5.591 6.908 -1.317 RESID 177 (D): N 121.814 121.814 122.820 -1.006 RESID 177 (D): HA 4.397 4.397 4.466 -0.069 RESID 177 (D): CA 56.172 56.172 54.625 1.547 RESID 177 (D): CB 40.675 40.675 40.685 -0.010 RESID 177 (D): H 8.848 8.848 8.661 0.187 RESID 178 (G): N 111.875 111.875 113.016 -1.141 RESID 178 (G): CA 45.666 45.666 44.863 0.803 RESID 178 (G): H 8.987 8.987 8.073 0.914 RESID 179 (L): N 121.470 121.470 122.485 -1.015 RESID 179 (L): HA 4.488 4.488 4.165 0.323 RESID 179 (L): CA 60.782 60.782 58.575 2.207 RESID 179 (L): CB 42.229 42.229 41.758 0.471 RESID 179 (L): H 7.148 7.148 7.454 -0.306 RESID 180 (D): N 119.476 119.476 118.842 0.634 RESID 180 (D): HA 4.492 4.492 4.258 0.234 RESID 180 (D): CA 57.939 57.939 58.439 -0.500 RESID 180 (D): CB 40.713 40.713 40.321 0.392 RESID 180 (D): H 8.874 8.874 8.564 0.310 RESID 181 (E): N 122.379 122.379 119.072 3.307 RESID 181 (E): HA 4.012 4.012 4.001 0.011 RESID 181 (E): CA 59.969 59.969 59.467 0.502 RESID 181 (E): CB 28.926 28.926 29.506 -0.580 RESID 181 (E): H 8.712 8.712 8.495 0.217 RESID 182 (H): N 118.572 118.572 117.639 0.933 RESID 182 (H): HA 4.754 4.754 4.304 0.450 RESID 182 (H): CA 59.029 59.029 58.316 0.713 RESID 182 (H): CB 28.848 28.848 29.217 -0.369 RESID 182 (H): H 8.854 8.854 7.951 0.903 RESID 183 (S): N 116.329 116.329 114.095 2.234 RESID 183 (S): HA 4.554 4.554 4.171 0.383 RESID 183 (S): CA 63.604 63.604 62.019 1.585 RESID 183 (S): CB 65.216 65.216 62.981 2.235 RESID 183 (S): H 8.665 8.665 8.765 -0.100 RESID 184 (Q): N 122.215 122.215 119.965 2.250 RESID 184 (Q): HA 4.247 4.247 4.142 0.105 RESID 184 (Q): CA 58.960 58.960 58.424 0.536 RESID 184 (Q): CB 28.935 28.935 28.477 0.458 RESID 184 (Q): H 8.714 8.714 8.262 0.452 RESID 185 (A): N 124.432 124.432 123.479 0.953 RESID 185 (A): HA 4.284 4.284 4.151 0.133 RESID 185 (A): CA 55.469 55.469 54.992 0.478 RESID 185 (A): CB 18.374 18.374 18.291 0.083 RESID 185 (A): H 8.258 8.258 7.634 0.624 RESID 186 (L): N 119.941 119.941 119.034 0.907 RESID 186 (L): HA 4.212 4.212 4.010 0.202 RESID 186 (L): CA 58.216 58.216 57.852 0.364 RESID 186 (L): CB 42.764 42.764 40.540 2.224 RESID 186 (L): H 8.953 8.953 8.202 0.751 RESID 187 (S): N 116.987 116.987 114.359 2.628 RESID 187 (S): HA 4.039 4.039 4.139 -0.100 RESID 187 (S): CA 63.302 63.302 62.002 1.300 RESID 187 (S): CB 62.760 62.760 62.901 -0.141 RESID 187 (S): H 8.935 8.935 8.642 0.293 RESID 188 (G): N 110.215 110.215 108.532 1.683 RESID 188 (G): CA 47.154 47.154 46.864 0.290 RESID 188 (G): H 8.228 8.228 8.097 0.131 RESID 189 (R): N 122.994 122.994 122.773 0.221 RESID 189 (R): HA 4.237 4.237 4.098 0.139 RESID 189 (R): CA 59.559 59.559 58.635 0.924 RESID 189 (R): CB 30.395 30.395 29.847 0.548 RESID 189 (R): H 7.838 7.838 7.601 0.237 RESID 190 (L): N 119.765 119.765 119.081 0.684 RESID 190 (L): HA 4.238 4.238 4.266 -0.028 RESID 190 (L): CA 58.219 58.219 57.474 0.745 RESID 190 (L): CB 41.242 41.242 42.065 -0.823 RESID 190 (L): H 8.791 8.791 7.764 1.027 RESID 191 (R): N 118.427 118.427 119.479 -1.052 RESID 191 (R): HA 4.043 4.043 4.093 -0.050 RESID 191 (R): CA 59.782 59.782 58.892 0.890 RESID 191 (R): CB 30.191 30.191 30.252 -0.061 RESID 191 (R): H 8.305 8.305 8.441 -0.136 RESID 192 (A): N 119.414 119.414 121.939 -2.525 RESID 192 (A): HA 4.217 4.217 4.193 0.024 RESID 192 (A): CA 54.716 54.716 54.315 0.401 RESID 192 (A): CB 18.165 18.165 18.472 -0.307 RESID 192 (A): H 7.414 7.414 7.652 -0.238 RESID 193 (I): N 118.949 118.949 118.410 0.539 RESID 193 (I): HA 3.770 3.770 3.928 -0.158 RESID 193 (I): CA 64.838 64.838 63.505 1.333 RESID 193 (I): CB 39.446 39.446 38.388 1.058 RESID 193 (I): H 7.896 7.896 7.634 0.262 RESID 194 (L): N 116.435 116.435 118.417 -1.982 RESID 194 (L): HA 4.273 4.273 4.326 -0.053 RESID 194 (L): CA 55.713 55.713 55.657 0.056 RESID 194 (L): CB 40.471 40.471 42.904 -2.433 RESID 194 (L): H 8.296 8.296 7.843 0.453 RESID 195 (Q): N 118.580 118.580 116.582 1.998 RESID 195 (Q): HA 4.335 4.335 3.934 0.401 RESID 195 (Q): CA 56.417 56.417 58.596 -2.179 RESID 195 (Q): CB 28.598 28.598 27.189 1.409 RESID 195 (Q): H 7.921 7.921 7.682 0.239 RESID 196 (N): N 118.941 118.941 117.484 1.457 RESID 196 (N): HA 4.702 4.702 4.905 -0.203 RESID 196 (N): CA 53.450 53.450 53.052 0.398 RESID 196 (N): CB 38.825 38.825 40.156 -1.331 RESID 196 (N): H 8.078 8.078 8.338 -0.260 RESID 197 (Q): N 120.984 120.984 122.327 -1.343 RESID 197 (Q): HA 4.356 4.356 4.149 0.207 RESID 197 (Q): CA 56.166 56.166 56.853 -0.687 RESID 197 (Q): CB 29.496 29.496 29.338 0.158 RESID 197 (Q): H 8.526 8.526 8.497 0.029 RESID 198 (G): N 109.565 109.565 113.793 -4.228 RESID 198 (G): CA 45.384 45.384 45.859 -0.475 RESID 198 (G): H 8.467 8.467 8.696 -0.229 N HA C CA CB H RESID 3 (A): 3.110 -0.180 ----- 0.510 1.111 0.581 RESID 4 (S): -1.493 0.219 ----- -1.877 0.393 -0.285 RESID 5 (P): ----- -0.024 ----- -0.139 -0.916 ----- RESID 6 (A): 1.021 0.034 ----- 0.319 -0.420 0.211 RESID 7 (S): 1.048 0.263 ----- 0.565 0.271 0.234 RESID 8 (G): -1.163 ----- ----- -0.350 ----- -0.264 RESID 9 (P): ----- 0.159 ----- -0.028 0.286 ----- RESID 10 (R): -1.082 -0.012 ----- 0.623 -2.532 0.092 RESID 11 (H): ----- 0.051 ----- 0.465 0.019 ----- RESID 12 (L): 0.344 ----- ----- -0.055 1.762 0.305 RESID 13 (M): 1.575 -0.270 ----- -1.679 1.761 0.890 RESID 14 (D): 3.011 -0.803 ----- -2.408 0.974 -0.100 RESID 15 (P): ----- -0.410 ----- 0.207 -0.436 ----- RESID 16 (H): -0.735 -0.225 ----- -0.888 -0.829 0.096 RESID 17 (I): 3.241 -0.284 ----- -1.477 -1.051 -0.721 RESID 18 (F): 0.464 -0.214 ----- 1.141 0.217 -0.700 RESID 19 (T): -1.140 -0.495 ----- -0.119 -0.347 0.872 RESID 20 (S): -4.055 0.055 ----- -0.418 0.767 -0.695 RESID 21 (N): -1.109 0.095 ----- 3.113 3.393 0.055 RESID 22 (F): 1.704 -0.358 ----- -0.429 -2.707 0.374 RESID 23 (N): -4.147 0.093 ----- 0.700 -2.193 -1.917 RESID 24 (N): 0.090 0.149 ----- -0.615 -0.425 -0.730 RESID 25 (G): -3.905 ----- ----- -0.502 ----- 0.131 RESID 26 (I): 0.993 -0.287 ----- 1.432 0.548 -0.728 RESID 27 (G): 4.409 ----- ----- 0.164 ----- -0.047 RESID 28 (R): -2.189 ----- ----- -2.563 ----- -1.133 RESID 29 (H): ----- ----- ----- 2.007 -1.943 0.258 RESID 30 (K): -0.612 0.551 ----- 1.173 1.050 0.445 RESID 31 (T): 0.877 0.344 ----- 0.645 ----- 0.661 RESID 32 (Y): -2.562 0.042 ----- -0.386 2.544 -0.033 RESID 33 (L): 0.944 -0.250 ----- 1.335 0.993 0.078 RESID 34 (C): 0.580 0.148 ----- 0.835 1.216 0.814 RESID 35 (Y): -2.056 0.837 ----- -0.181 2.910 0.584 RESID 36 (E): -6.586 0.599 ----- 0.490 -0.293 0.385 RESID 37 (V): -0.469 0.331 ----- 0.406 0.406 0.351 RESID 38 (E): 0.127 0.004 ----- 0.103 0.594 0.538 RESID 39 (R): 3.464 1.010 ----- 0.309 -0.164 0.855 RESID 40 (L): 0.626 0.246 ----- -0.183 -3.279 0.789 RESID 41 (D): -1.284 0.037 ----- -0.967 -1.351 0.456 RESID 42 (N): 0.289 0.003 ----- 0.642 -0.384 0.171 RESID 43 (G): 2.740 ----- ----- -0.201 ----- 0.170 RESID 44 (T): -4.521 0.294 ----- -2.226 1.588 0.246 RESID 45 (S): -3.579 -0.279 ----- 1.131 0.243 -0.015 RESID 46 (V): -2.027 0.142 ----- 0.368 1.126 0.281 RESID 47 (K): -2.356 -0.016 ----- 1.107 -0.479 0.344 RESID 48 (M): -1.648 0.586 ----- -0.878 -1.502 0.156 RESID 49 (D): 2.405 -0.157 ----- 0.512 -0.401 -0.115 RESID 50 (Q): -1.298 ----- ----- ----- ----- 0.632 RESID 51 (H): ----- 0.432 ----- -1.686 ----- -0.262 RESID 52 (R): -3.032 0.794 ----- -0.037 0.576 0.187 RESID 53 (G): 3.104 ----- ----- 0.517 ----- 0.296 RESID 54 (F): -3.470 0.348 ----- -0.524 2.376 0.401 RESID 55 (L): -0.931 -0.113 ----- 0.383 0.403 0.513 RESID 56 (H): -0.091 0.288 ----- 0.409 -1.441 0.350 RESID 57 (N): -1.738 -0.230 ----- 1.583 -0.715 0.620 RESID 58 (Q): 4.828 -0.155 ----- -0.111 -1.340 1.332 RESID 59 (A): ----- -0.006 ----- 0.110 -0.086 ----- RESID 60 (K): -2.186 -0.501 ----- 0.198 0.472 0.096 RESID 61 (N): -3.319 -0.346 ----- -0.287 -0.845 0.128 RESID 62 (L): 2.747 -0.695 ----- 2.136 -1.212 0.283 RESID 63 (L): -0.219 0.174 ----- -0.222 -0.228 -0.162 RESID 64 (C): -2.167 -0.242 ----- -1.267 -0.404 -0.685 RESID 65 (G): -0.578 ----- ----- 1.123 ----- 0.083 RESID 66 (F): 0.321 -0.152 ----- -3.461 2.540 -0.155 RESID 67 (Y): 2.274 -0.455 ----- 1.499 -3.120 0.893 RESID 69 (R): -2.608 ----- ----- 1.927 2.245 0.195 RESID 70 (H): 4.157 0.415 ----- -0.943 -0.422 0.757 RESID 71 (A): -2.514 -0.637 ----- 0.401 -1.102 0.193 RESID 72 (E): 1.376 -0.699 ----- 1.711 -1.023 3.950 RESID 73 (L): -4.655 -0.453 ----- -1.677 -2.329 -1.152 RESID 74 (R): -0.846 ----- ----- 0.230 -0.817 -0.008 RESID 75 (F): -0.108 -0.711 ----- 2.469 -1.268 0.119 RESID 76 (L): -2.195 0.574 ----- 0.604 -1.236 -0.707 RESID 77 (D): -0.416 0.025 ----- -0.855 0.003 0.602 RESID 78 (L): -2.257 0.427 ----- -2.117 1.538 -0.530 RESID 79 (V): 1.241 -0.460 ----- 0.026 0.637 -0.851 RESID 80 (P): ----- -0.193 ----- 0.788 -1.500 ----- RESID 81 (S): 1.040 0.058 ----- -0.625 -0.303 0.104 RESID 82 (L): 0.358 -0.309 ----- -1.439 -2.389 0.415 RESID 83 (Q): -5.700 -0.231 ----- 0.330 -0.897 -0.511 RESID 84 (L): -1.953 -0.335 ----- -1.451 -3.139 0.738 RESID 85 (D): 3.313 0.038 ----- -0.654 0.958 0.065 RESID 86 (P): ----- 0.056 ----- 0.122 -0.844 ----- RESID 87 (A): -1.569 0.340 ----- -1.827 0.696 0.729 RESID 88 (Q): 2.659 0.076 ----- -1.472 -0.649 0.112 RESID 89 (I): -0.539 0.287 ----- -1.511 0.345 -0.377 RESID 90 (Y): 1.202 0.087 ----- -1.217 -1.121 0.558 RESID 91 (R): -0.270 0.464 ----- -1.313 0.159 0.122 RESID 92 (V): 2.718 -0.260 ----- 0.576 0.454 0.584 RESID 93 (T): 0.283 0.520 ----- -0.654 0.433 0.876 RESID 94 (W): -3.192 0.547 ----- -2.891 2.492 -0.114 RESID 95 (F): -0.471 0.662 ----- -0.637 -1.386 0.998 RESID 96 (I): 3.542 0.592 ----- -1.194 4.317 1.338 RESID 97 (S): 6.065 -1.309 ----- 2.014 -0.557 0.674 RESID 98 (W): -6.936 0.116 ----- -2.579 2.792 -1.200 RESID 99 (S): -3.537 ----- ----- 0.978 -2.215 0.260 RESID 100 (P): ----- ----- ----- -0.819 2.023 ----- RESID 101 (C): 2.302 ----- ----- 0.844 1.657 0.494 RESID 102 (F): -8.062 ----- ----- 0.654 0.837 0.707 RESID 103 (S): -4.004 -0.428 ----- 1.812 -2.274 1.846 RESID 104 (W): -5.194 -0.934 ----- 0.282 -1.287 -0.458 RESID 105 (G): -1.285 ----- ----- -1.320 ----- -1.610 RESID 106 (C): 0.234 -0.489 ----- 6.205 3.054 -0.252 RESID 107 (A): -5.538 -0.076 ----- 1.535 0.267 0.133 RESID 108 (G): -2.929 ----- ----- -0.407 ----- 0.349 RESID 109 (E): 0.882 0.160 ----- -0.106 0.901 0.319 RESID 110 (V): 1.955 -0.085 ----- 1.299 -0.406 0.728 RESID 111 (R): -0.151 0.067 ----- 0.098 -0.835 0.104 RESID 112 (A): -0.389 0.111 ----- 0.431 -0.104 0.020 RESID 113 (F): -0.538 0.220 ----- 0.224 0.401 0.413 RESID 114 (L): -0.144 0.108 ----- -0.988 -1.136 0.402 RESID 115 (Q): 0.842 0.143 ----- -0.075 0.017 0.109 RESID 116 (E): -2.990 -0.027 ----- 0.276 -0.260 -0.175 RESID 117 (N): 1.213 0.125 ----- -0.223 -0.107 -0.533 RESID 118 (T): -4.108 0.401 ----- 0.180 -0.039 0.503 RESID 119 (H): 5.295 -0.305 ----- 1.715 1.634 1.271 RESID 120 (V): 7.557 -0.488 ----- 2.721 -1.846 0.302 RESID 121 (R): 3.224 0.320 ----- -1.937 -1.719 0.584 RESID 122 (L): 0.448 0.292 ----- -0.543 2.481 0.751 RESID 123 (R): 1.657 0.337 ----- -0.473 0.571 0.691 RESID 124 (I): -0.451 0.103 ----- 0.126 1.291 0.385 RESID 125 (F): -0.733 -0.233 ----- 0.377 0.710 1.289 RESID 126 (A): -3.201 0.944 ----- -2.321 1.549 0.647 RESID 127 (A): -2.867 0.338 ----- 1.710 -0.160 -0.108 RESID 128 (R): -9.048 ----- ----- -0.508 3.563 -1.230 RESID 129 (I): -3.672 0.137 ----- 0.241 0.537 0.132 RESID 130 (Y): 4.446 1.014 ----- -0.613 -2.741 0.586 RESID 131 (D): 3.180 -1.178 ----- 1.290 -2.477 0.103 RESID 132 (Y): -2.907 -0.797 ----- -0.204 0.082 -1.862 RESID 133 (D): -0.909 ----- ----- -2.410 0.847 -1.151 RESID 134 (P): ----- -0.594 ----- 0.198 1.295 ----- RESID 135 (L): -0.514 0.740 ----- -1.487 -1.931 0.431 RESID 136 (Y): -0.986 -0.012 ----- 1.288 0.475 0.152 RESID 137 (K): 2.593 ----- ----- 0.946 -0.663 0.613 RESID 138 (E): 2.706 ----- ----- 0.731 -1.884 1.028 RESID 139 (A): -3.376 -0.189 ----- 0.028 1.753 0.203 RESID 140 (L): -2.915 ----- ----- 0.212 0.312 -0.655 RESID 141 (Q): -0.372 -0.198 ----- 0.408 -0.716 0.762 RESID 142 (M): -0.910 0.256 ----- -0.211 0.724 0.586 RESID 143 (L): 0.073 0.476 ----- -0.372 0.497 -0.579 RESID 144 (R): 3.236 0.509 ----- -0.348 -1.789 0.169 RESID 145 (D): 5.272 -0.057 ----- 0.778 -1.306 0.931 RESID 146 (A): 0.040 -0.020 ----- -0.290 -0.732 -0.020 RESID 147 (G): -1.204 ----- ----- -0.006 ----- 0.312 RESID 148 (A): 3.122 0.132 ----- 0.748 -2.769 0.816 RESID 149 (Q): 2.736 -0.100 ----- -0.045 -1.197 -0.077 RESID 150 (V): 6.284 -0.266 ----- 0.955 0.014 0.230 RESID 151 (S): -1.441 0.359 ----- -0.244 -0.784 0.459 RESID 152 (I): 1.105 0.525 ----- -4.339 -1.521 0.069 RESID 153 (M): -5.533 -0.598 ----- 2.514 1.857 0.243 RESID 154 (T): -2.102 0.168 ----- 0.639 1.235 1.515 RESID 155 (Y): -0.467 -0.092 ----- 2.697 1.362 0.865 RESID 156 (D): -2.070 0.405 ----- 0.348 0.476 -0.255 RESID 157 (E): -2.029 0.063 ----- 1.274 1.604 0.122 RESID 158 (F): 0.614 0.017 ----- 1.569 1.638 -0.080 RESID 159 (K): 0.379 0.108 ----- -0.570 -0.301 0.495 RESID 160 (H): -3.451 -0.305 ----- 1.028 -1.369 -0.108 RESID 161 (C): 0.457 0.616 ----- 0.119 1.254 -0.218 RESID 162 (W): 0.210 0.350 ----- 0.057 -0.434 0.230 RESID 163 (D): -3.793 0.951 ----- 1.293 1.377 0.467 RESID 164 (T): -1.622 -0.148 ----- 1.336 1.048 0.204 RESID 165 (F): -3.872 0.070 ----- 0.438 -0.502 0.902 RESID 166 (V): -0.813 -0.444 ----- 1.031 -3.350 -0.393 RESID 167 (D): -0.486 -0.753 ----- -2.183 -0.798 0.069 RESID 168 (H): 3.416 0.153 ----- -0.939 2.861 -0.416 RESID 169 (Q): 4.995 -0.237 ----- -0.119 -1.529 0.524 RESID 170 (G): 9.612 ----- ----- 0.776 ----- 5.199 RESID 171 (C): 3.502 -0.326 ----- 1.493 -2.092 0.842 RESID 172 (P): ----- -0.042 ----- -0.569 0.026 ----- RESID 173 (F): 2.153 -0.230 ----- 0.429 -1.339 0.630 RESID 174 (Q): 6.051 0.277 ----- -0.452 -0.317 0.274 RESID 175 (P): ----- -0.876 ----- 0.411 ----- ----- RESID 176 (W): -2.285 -0.084 ----- -0.235 -0.696 -1.317 RESID 177 (D): -1.006 -0.069 ----- 1.547 -0.010 0.187 RESID 178 (G): -1.141 ----- ----- 0.803 ----- 0.914 RESID 179 (L): -1.015 0.323 ----- 2.207 0.471 -0.306 RESID 180 (D): 0.634 0.234 ----- -0.500 0.392 0.310 RESID 181 (E): 3.307 0.011 ----- 0.502 -0.580 0.217 RESID 182 (H): 0.933 0.450 ----- 0.713 -0.369 0.903 RESID 183 (S): 2.234 0.383 ----- 1.585 2.235 -0.100 RESID 184 (Q): 2.250 0.105 ----- 0.536 0.458 0.452 RESID 185 (A): 0.953 0.133 ----- 0.478 0.083 0.624 RESID 186 (L): 0.907 0.202 ----- 0.364 2.224 0.751 RESID 187 (S): 2.628 -0.100 ----- 1.300 -0.141 0.293 RESID 188 (G): 1.683 ----- ----- 0.290 ----- 0.131 RESID 189 (R): 0.221 0.139 ----- 0.924 0.548 0.237 RESID 190 (L): 0.684 -0.028 ----- 0.745 -0.823 1.027 RESID 191 (R): -1.052 -0.050 ----- 0.890 -0.061 -0.136 RESID 192 (A): -2.525 0.024 ----- 0.401 -0.307 -0.238 RESID 193 (I): 0.539 -0.158 ----- 1.333 1.058 0.262 RESID 194 (L): -1.982 -0.053 ----- 0.056 -2.433 0.453 RESID 195 (Q): 1.998 0.401 ----- -2.179 1.409 0.239 RESID 196 (N): 1.457 -0.203 ----- 0.398 -1.331 -0.260 RESID 197 (Q): -1.343 0.207 ----- -0.687 0.158 0.029 RESID 198 (G): -4.228 ----- ----- -0.475 ----- -0.229 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 182 Average Difference: 0.190 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 193 Average Difference: -0.051 +/- 0.401 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: 1.267 ppm Count: 195 Average Difference: -0.107 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 178 Average Difference: 0.024 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 184 Average Difference: -0.233 +/- 0.747 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.191 0.183 RESID 2 (E): CA 56.348 56.348 56.608 -0.260 RESID 2 (E): CB 30.453 30.453 30.727 -0.274 RESID 3 (A): N 125.932 125.932 124.501 1.431 RESID 3 (A): HA 4.350 4.350 4.383 -0.033 RESID 3 (A): CA 52.407 52.407 53.140 -0.733 RESID 3 (A): CB 19.580 19.580 19.301 0.279 RESID 3 (A): H 8.526 8.526 8.237 0.289 RESID 4 (S): N 116.729 116.729 117.915 -1.186 RESID 4 (S): HA 4.766 4.766 4.573 0.193 RESID 4 (S): CA 56.283 56.283 56.668 -0.385 RESID 4 (S): CB 63.278 63.278 63.121 0.157 RESID 4 (S): H 8.397 8.397 8.555 -0.158 RESID 5 (P): HA 4.446 4.446 4.608 -0.162 RESID 5 (P): CA 63.306 63.306 62.908 0.398 RESID 5 (P): CB 32.097 32.097 32.394 -0.297 RESID 6 (A): N 124.236 124.236 121.837 2.399 RESID 6 (A): HA 4.333 4.333 4.482 -0.149 RESID 6 (A): CA 52.563 52.563 51.933 0.630 RESID 6 (A): CB 19.334 19.334 20.818 -1.484 RESID 6 (A): H 8.411 8.411 8.042 0.369 RESID 7 (S): N 114.497 114.497 114.335 0.162 RESID 7 (S): HA 4.475 4.475 4.579 -0.104 RESID 7 (S): CA 58.258 58.258 58.407 -0.149 RESID 7 (S): CB 64.174 64.174 63.272 0.902 RESID 7 (S): H 8.195 8.195 8.640 -0.445 RESID 8 (G): N 110.497 110.497 111.212 -0.715 RESID 8 (G): CA 44.846 44.846 43.683 1.163 RESID 8 (G): H 8.226 8.226 7.983 0.243 RESID 9 (P): HA 4.449 4.449 4.125 0.324 RESID 9 (P): CA 63.434 63.434 63.907 -0.473 RESID 9 (P): CB 32.193 32.193 32.413 -0.220 RESID 10 (R): N 120.534 120.534 121.046 -0.512 RESID 10 (R): HA 4.341 4.341 4.425 -0.084 RESID 10 (R): CA 56.016 56.016 54.975 1.041 RESID 10 (R): CB 30.809 30.809 31.895 -1.086 RESID 10 (R): H 8.469 8.469 7.400 1.069 RESID 11 (H): HA 4.825 4.825 4.387 0.438 RESID 11 (H): CA 55.461 55.461 55.483 -0.022 RESID 11 (H): CB 30.191 30.191 29.107 1.084 RESID 12 (L): N 122.284 122.284 118.813 3.471 RESID 12 (L): CA 53.609 53.609 53.075 0.534 RESID 12 (L): CB 45.030 45.030 43.120 1.909 RESID 12 (L): H 8.250 8.250 8.046 0.204 RESID 13 (M): N 121.493 121.493 118.476 3.017 RESID 13 (M): HA 4.038 4.038 4.327 -0.289 RESID 13 (M): CA 54.449 54.449 55.800 -1.351 RESID 13 (M): CB 35.015 35.015 32.741 2.274 RESID 13 (M): H 8.955 8.955 8.221 0.734 RESID 14 (D): N 127.113 127.113 119.483 7.630 RESID 14 (D): HA 4.100 4.100 5.261 -1.161 RESID 14 (D): CA 52.456 52.456 52.551 -0.095 RESID 14 (D): CB 42.510 42.510 41.681 0.828 RESID 14 (D): H 8.514 8.514 8.400 0.114 RESID 15 (P): HA 3.853 3.853 4.224 -0.371 RESID 15 (P): CA 66.654 66.654 66.770 -0.116 RESID 15 (P): CB 31.651 31.651 32.118 -0.467 RESID 16 (H): N 115.776 115.776 116.367 -0.591 RESID 16 (H): HA 4.278 4.278 4.353 -0.075 RESID 16 (H): CA 58.918 58.918 60.043 -1.125 RESID 16 (H): CB 29.208 29.208 29.711 -0.503 RESID 16 (H): H 8.591 8.591 8.609 -0.018 RESID 17 (I): N 122.675 122.675 118.522 4.153 RESID 17 (I): HA 3.484 3.484 3.672 -0.188 RESID 17 (I): CA 63.226 63.226 64.503 -1.277 RESID 17 (I): CB 36.097 36.097 36.945 -0.848 RESID 17 (I): H 7.558 7.558 8.234 -0.676 RESID 18 (F): N 120.513 120.513 120.640 -0.127 RESID 18 (F): HA 4.003 4.003 4.135 -0.132 RESID 18 (F): CA 62.804 62.804 62.462 0.342 RESID 18 (F): CB 39.640 39.640 39.592 0.048 RESID 18 (F): H 7.831 7.831 8.373 -0.542 RESID 19 (T): N 114.555 114.555 116.274 -1.719 RESID 19 (T): HA 3.657 3.657 4.169 -0.512 RESID 19 (T): CA 66.485 66.485 66.411 0.074 RESID 19 (T): CB 68.345 68.345 68.662 -0.317 RESID 19 (T): H 9.036 9.036 8.666 0.370 RESID 20 (S): N 113.030 113.030 116.071 -3.041 RESID 20 (S): HA 4.062 4.062 4.053 0.009 RESID 20 (S): CA 60.610 60.610 61.489 -0.879 RESID 20 (S): CB 63.843 63.843 62.774 1.069 RESID 20 (S): H 7.809 7.809 8.254 -0.445 RESID 21 (N): N 115.629 115.629 121.512 -5.883 RESID 21 (N): HA 4.411 4.411 4.332 0.079 RESID 21 (N): CA 56.989 56.989 55.247 1.742 RESID 21 (N): CB 41.580 41.580 37.850 3.730 RESID 21 (N): H 7.362 7.362 7.588 -0.226 RESID 22 (F): N 117.773 117.773 115.812 1.961 RESID 22 (F): HA 4.273 4.273 4.597 -0.324 RESID 22 (F): CA 56.460 56.460 57.329 -0.869 RESID 22 (F): CB 37.830 37.830 38.781 -0.951 RESID 22 (F): H 8.296 8.296 8.087 0.209 RESID 23 (N): N 115.026 115.026 121.037 -6.011 RESID 23 (N): HA 4.529 4.529 4.431 0.098 RESID 23 (N): CA 53.642 53.642 53.702 -0.060 RESID 23 (N): CB 36.623 36.623 38.520 -1.897 RESID 23 (N): H 6.097 6.097 7.562 -1.465 RESID 24 (N): N 122.900 122.900 124.458 -1.558 RESID 24 (N): HA 4.433 4.433 4.619 -0.186 RESID 24 (N): CA 53.273 53.273 54.621 -1.348 RESID 24 (N): CB 37.892 37.892 39.014 -1.122 RESID 24 (N): H 7.083 7.083 8.001 -0.918 RESID 25 (G): N 105.587 105.587 108.893 -3.306 RESID 25 (G): CA 44.865 44.865 45.472 -0.607 RESID 25 (G): H 8.520 8.520 8.512 0.008 RESID 26 (I): N 120.182 120.182 116.813 3.369 RESID 26 (I): HA 4.174 4.174 4.493 -0.319 RESID 26 (I): CA 60.443 60.443 58.736 1.707 RESID 26 (I): CB 40.515 40.515 40.442 0.073 RESID 26 (I): H 6.944 6.944 7.881 -0.937 RESID 27 (G): N 111.665 111.665 107.867 3.798 RESID 27 (G): CA 45.319 45.319 45.272 0.047 RESID 27 (G): H 8.457 8.457 8.171 0.286 RESID 28 (R): N 117.565 117.565 119.720 -2.155 RESID 28 (R): CA 53.565 53.565 55.872 -2.307 RESID 28 (R): H 6.741 6.741 7.710 -0.969 RESID 29 (H): CA 58.003 58.003 56.086 1.917 RESID 29 (H): CB 29.044 29.044 31.461 -2.417 RESID 29 (H): H 8.636 8.636 8.368 0.268 RESID 30 (K): N 119.344 119.344 118.826 0.518 RESID 30 (K): HA 4.421 4.421 4.251 0.170 RESID 30 (K): CA 56.864 56.864 55.772 1.092 RESID 30 (K): CB 35.191 35.191 32.361 2.830 RESID 30 (K): H 7.870 7.870 7.899 -0.029 RESID 31 (T): N 118.233 118.233 116.886 1.347 RESID 31 (T): HA 4.125 4.125 3.783 0.342 RESID 31 (T): CA 63.175 63.175 62.744 0.431 RESID 31 (T): H 8.436 8.436 7.445 0.991 RESID 32 (Y): N 124.026 124.026 124.834 -0.808 RESID 32 (Y): HA 4.936 4.936 5.076 -0.140 RESID 32 (Y): CA 57.501 57.501 57.569 -0.068 RESID 32 (Y): CB 44.404 44.404 42.635 1.769 RESID 32 (Y): H 8.244 8.244 8.803 -0.559 RESID 33 (L): N 125.428 125.428 125.002 0.426 RESID 33 (L): HA 5.079 5.079 5.378 -0.299 RESID 33 (L): CA 54.838 54.838 53.073 1.765 RESID 33 (L): CB 46.984 46.984 45.087 1.897 RESID 33 (L): H 9.232 9.232 8.892 0.340 RESID 34 (C): N 125.975 125.975 126.482 -0.507 RESID 34 (C): HA 5.006 5.006 5.168 -0.162 RESID 34 (C): CA 57.145 57.145 56.324 0.821 RESID 34 (C): CB 28.302 28.302 27.112 1.190 RESID 34 (C): H 9.640 9.640 9.031 0.609 RESID 35 (Y): N 121.183 121.183 122.386 -1.203 RESID 35 (Y): HA 6.488 6.488 5.621 0.867 RESID 35 (Y): CA 54.782 54.782 54.913 -0.131 RESID 35 (Y): CB 43.090 43.090 40.642 2.448 RESID 35 (Y): H 9.094 9.094 8.793 0.301 RESID 36 (E): N 115.538 115.538 122.599 -7.061 RESID 36 (E): HA 5.435 5.435 4.951 0.484 RESID 36 (E): CA 55.391 55.391 54.295 1.096 RESID 36 (E): CB 34.544 34.544 34.200 0.344 RESID 36 (E): H 8.977 8.977 8.744 0.233 RESID 37 (V): N 121.600 121.600 126.305 -4.705 RESID 37 (V): HA 5.159 5.159 4.494 0.665 RESID 37 (V): CA 62.048 62.048 62.413 -0.365 RESID 37 (V): CB 35.070 35.070 33.252 1.817 RESID 37 (V): H 9.271 9.271 8.948 0.323 RESID 38 (E): N 125.227 125.227 126.468 -1.241 RESID 38 (E): HA 5.218 5.218 5.398 -0.180 RESID 38 (E): CA 54.252 54.252 54.882 -0.630 RESID 38 (E): CB 34.927 34.927 34.258 0.669 RESID 38 (E): H 9.114 9.114 8.495 0.619 RESID 39 (R): N 124.872 124.872 122.590 2.282 RESID 39 (R): HA 5.365 5.365 4.726 0.639 RESID 39 (R): CA 55.247 55.247 54.382 0.865 RESID 39 (R): CB 32.565 32.565 33.826 -1.261 RESID 39 (R): H 9.215 9.215 8.915 0.300 RESID 40 (L): N 126.510 126.510 125.154 1.356 RESID 40 (L): HA 4.753 4.753 4.417 0.336 RESID 40 (L): CA 54.323 54.323 54.699 -0.376 RESID 40 (L): CB 40.843 40.843 41.808 -0.965 RESID 40 (L): H 8.659 8.659 7.765 0.894 RESID 41 (D): N 124.410 124.410 121.758 2.652 RESID 41 (D): HA 4.793 4.793 4.716 0.077 RESID 41 (D): CA 53.218 53.218 54.276 -1.058 RESID 41 (D): CB 41.733 41.733 43.088 -1.355 RESID 41 (D): H 8.575 8.575 8.176 0.399 RESID 42 (N): N 123.319 123.319 122.890 0.429 RESID 42 (N): HA 4.420 4.420 4.384 0.036 RESID 42 (N): CA 54.173 54.173 53.666 0.507 RESID 42 (N): CB 37.847 37.847 38.255 -0.408 RESID 42 (N): H 9.048 9.048 8.842 0.206 RESID 43 (G): N 106.044 106.044 101.498 4.546 RESID 43 (G): CA 45.394 45.394 45.491 -0.097 RESID 43 (G): H 8.548 8.548 8.364 0.184 RESID 44 (T): N 115.893 115.893 117.647 -1.754 RESID 44 (T): HA 4.524 4.524 4.526 -0.002 RESID 44 (T): CA 61.285 61.285 61.573 -0.288 RESID 44 (T): CB 70.572 70.572 69.829 0.743 RESID 44 (T): H 7.833 7.833 7.812 0.021 RESID 45 (S): N 119.589 119.589 122.431 -2.842 RESID 45 (S): HA 4.804 4.804 4.823 -0.019 RESID 45 (S): CA 58.080 58.080 57.791 0.289 RESID 45 (S): CB 64.265 64.265 63.848 0.417 RESID 45 (S): H 8.590 8.590 8.702 -0.112 RESID 46 (V): N 125.827 125.827 126.894 -1.067 RESID 46 (V): HA 4.293 4.293 4.394 -0.101 RESID 46 (V): CA 61.843 61.843 59.551 2.292 RESID 46 (V): CB 33.517 33.517 34.995 -1.478 RESID 46 (V): H 9.034 9.034 8.569 0.465 RESID 47 (K): N 126.528 126.528 127.364 -0.836 RESID 47 (K): HA 4.285 4.285 4.862 -0.577 RESID 47 (K): CA 57.665 57.665 55.172 2.493 RESID 47 (K): CB 32.792 32.792 33.471 -0.679 RESID 47 (K): H 8.738 8.738 8.310 0.428 RESID 48 (M): N 122.645 122.645 123.519 -0.874 RESID 48 (M): HA 5.195 5.195 4.633 0.562 RESID 48 (M): CA 54.747 54.747 55.669 -0.922 RESID 48 (M): CB 32.379 32.379 34.351 -1.972 RESID 48 (M): H 8.334 8.334 8.196 0.138 RESID 49 (D): N 123.713 123.713 120.682 3.031 RESID 49 (D): HA 4.424 4.424 4.518 -0.094 RESID 49 (D): CA 56.610 56.610 56.552 0.058 RESID 49 (D): CB 41.034 41.034 41.372 -0.338 RESID 49 (D): H 8.575 8.575 8.468 0.107 RESID 50 (Q): N 117.540 117.540 119.399 -1.859 RESID 50 (Q): H 9.110 9.110 8.506 0.604 RESID 51 (H): HA 5.151 5.151 4.665 0.486 RESID 51 (H): CA 54.834 54.834 56.430 -1.596 RESID 51 (H): H 8.031 8.031 8.411 -0.380 RESID 52 (R): N 117.888 117.888 120.512 -2.624 RESID 52 (R): HA 5.237 5.237 4.489 0.748 RESID 52 (R): CA 55.055 55.055 54.946 0.109 RESID 52 (R): CB 33.054 33.054 32.108 0.946 RESID 52 (R): H 7.685 7.685 7.400 0.285 RESID 53 (G): N 108.573 108.573 105.313 3.260 RESID 53 (G): CA 45.708 45.708 44.989 0.719 RESID 53 (G): H 7.529 7.529 7.064 0.465 RESID 54 (F): N 113.146 113.146 115.652 -2.506 RESID 54 (F): HA 5.995 5.995 5.756 0.239 RESID 54 (F): CA 55.856 55.856 56.417 -0.561 RESID 54 (F): CB 44.363 44.363 42.091 2.272 RESID 54 (F): H 8.287 8.287 7.583 0.704 RESID 55 (L): N 119.389 119.389 120.039 -0.650 RESID 55 (L): HA 4.695 4.695 4.758 -0.063 RESID 55 (L): CA 53.712 53.712 53.472 0.240 RESID 55 (L): CB 46.628 46.628 46.105 0.523 RESID 55 (L): H 9.452 9.452 8.884 0.568 RESID 56 (H): N 114.176 114.176 115.677 -1.501 RESID 56 (H): HA 5.439 5.439 5.019 0.420 RESID 56 (H): CA 53.465 53.465 52.741 0.724 RESID 56 (H): CB 31.467 31.467 31.433 0.034 RESID 56 (H): H 7.709 7.709 8.667 -0.958 RESID 57 (N): N 116.522 116.522 119.221 -2.699 RESID 57 (N): HA 4.415 4.415 4.283 0.132 RESID 57 (N): CA 54.184 54.184 55.228 -1.044 RESID 57 (N): CB 38.662 38.662 39.125 -0.463 RESID 57 (N): H 8.684 8.684 7.824 0.860 RESID 58 (Q): N 122.850 122.850 116.082 6.768 RESID 58 (Q): HA 4.389 4.389 3.941 0.448 RESID 58 (Q): CA 54.853 54.853 56.933 -2.080 RESID 58 (Q): CB 30.382 30.382 28.510 1.872 RESID 58 (Q): H 9.099 9.099 8.065 1.034 RESID 59 (A): HA 4.300 4.300 4.278 0.022 RESID 59 (A): CA 52.504 52.504 52.248 0.256 RESID 59 (A): CB 19.421 19.421 20.104 -0.683 RESID 60 (K): N 119.998 119.998 121.315 -1.317 RESID 60 (K): HA 3.776 3.776 3.950 -0.174 RESID 60 (K): CA 56.301 56.301 57.148 -0.847 RESID 60 (K): CB 32.816 32.816 32.306 0.510 RESID 60 (K): H 8.344 8.344 8.460 -0.116 RESID 61 (N): N 119.688 119.688 112.588 7.100 RESID 61 (N): HA 4.455 4.455 4.507 -0.052 RESID 61 (N): CA 52.904 52.904 53.776 -0.872 RESID 61 (N): CB 38.537 38.537 37.508 1.029 RESID 61 (N): H 8.643 8.643 8.476 0.167 RESID 62 (L): N 124.761 124.761 119.004 5.757 RESID 62 (L): HA 3.934 3.934 4.210 -0.276 RESID 62 (L): CA 57.245 57.245 57.529 -0.284 RESID 62 (L): CB 40.943 40.943 41.923 -0.980 RESID 62 (L): H 8.873 8.873 8.186 0.687 RESID 63 (L): N 120.312 120.312 118.745 1.567 RESID 63 (L): HA 4.199 4.199 4.242 -0.043 RESID 63 (L): CA 57.077 57.077 57.130 -0.053 RESID 63 (L): CB 41.257 41.257 41.829 -0.572 RESID 63 (L): H 8.145 8.145 7.851 0.294 RESID 64 (C): N 113.898 113.898 117.015 -3.117 RESID 64 (C): HA 4.171 4.171 4.254 -0.083 RESID 64 (C): CA 57.784 57.784 60.163 -2.379 RESID 64 (C): CB 28.718 28.718 27.600 1.118 RESID 64 (C): H 7.376 7.376 7.997 -0.621 RESID 65 (G): N 108.894 108.894 108.043 0.851 RESID 65 (G): CA 45.983 45.983 46.256 -0.273 RESID 65 (G): H 7.789 7.789 7.645 0.144 RESID 66 (F): N 118.711 118.711 118.981 -0.270 RESID 66 (F): HA 3.917 3.917 4.180 -0.263 RESID 66 (F): CA 55.940 55.940 59.647 -3.707 RESID 66 (F): CB 40.268 40.268 39.327 0.941 RESID 66 (F): H 7.699 7.699 7.797 -0.098 RESID 67 (Y): N 124.623 124.623 118.308 6.315 RESID 67 (Y): HA 4.300 4.300 4.432 -0.132 RESID 67 (Y): CA 58.764 58.764 58.286 0.478 RESID 67 (Y): CB 38.153 38.153 38.574 -0.421 RESID 67 (Y): H 8.568 8.568 7.744 0.824 RESID 69 (R): N 121.427 121.427 119.500 1.927 RESID 69 (R): CA 57.057 57.057 54.825 2.232 RESID 69 (R): CB 32.296 32.296 33.397 -1.101 RESID 69 (R): H 8.313 8.313 7.964 0.349 RESID 70 (H): N 128.351 128.351 122.668 5.683 RESID 70 (H): HA 4.782 4.782 4.700 0.082 RESID 70 (H): CA 56.716 56.716 55.610 1.106 RESID 70 (H): CB 31.776 31.776 32.107 -0.331 RESID 70 (H): H 9.182 9.182 8.754 0.428 RESID 71 (A): N 125.649 125.649 129.578 -3.929 RESID 71 (A): HA 3.357 3.357 3.964 -0.607 RESID 71 (A): CA 55.782 55.782 54.853 0.929 RESID 71 (A): CB 18.010 18.010 18.911 -0.901 RESID 71 (A): H 8.968 8.968 8.845 0.123 RESID 72 (E): N 119.941 119.941 118.455 1.486 RESID 72 (E): HA 2.977 2.977 3.690 -0.713 RESID 72 (E): CA 60.956 60.956 59.221 1.735 RESID 72 (E): CB 28.006 28.006 28.939 -0.933 RESID 72 (E): H 12.692 12.692 8.584 4.108 RESID 73 (L): N 114.882 114.882 120.244 -5.362 RESID 73 (L): HA 3.585 3.585 4.057 -0.472 RESID 73 (L): CA 56.661 56.661 58.199 -1.538 RESID 73 (L): CB 39.245 39.245 41.579 -2.334 RESID 73 (L): H 6.637 6.637 7.884 -1.247 RESID 74 (R): N 117.799 117.799 117.580 0.219 RESID 74 (R): CA 59.042 59.042 58.712 0.330 RESID 74 (R): CB 29.175 29.175 29.790 -0.615 RESID 74 (R): H 7.556 7.556 7.467 0.089 RESID 75 (F): N 119.783 119.783 119.754 0.029 RESID 75 (F): HA 3.561 3.561 4.219 -0.658 RESID 75 (F): CA 61.674 61.674 59.868 1.806 RESID 75 (F): CB 38.038 38.038 39.059 -1.022 RESID 75 (F): H 8.233 8.233 7.874 0.359 RESID 76 (L): N 119.526 119.526 120.083 -0.557 RESID 76 (L): HA 3.558 3.558 3.470 0.088 RESID 76 (L): CA 58.039 58.039 57.217 0.822 RESID 76 (L): CB 39.016 39.016 41.839 -2.822 RESID 76 (L): H 7.629 7.629 8.175 -0.546 RESID 77 (D): N 118.215 118.215 120.339 -2.124 RESID 77 (D): HA 4.158 4.158 4.396 -0.238 RESID 77 (D): CA 56.400 56.400 57.314 -0.914 RESID 77 (D): CB 40.368 40.368 41.294 -0.926 RESID 77 (D): H 8.190 8.190 8.183 0.007 RESID 78 (L): N 117.496 117.496 112.641 4.855 RESID 78 (L): HA 4.290 4.290 4.658 -0.368 RESID 78 (L): CA 54.985 54.985 54.870 0.115 RESID 78 (L): CB 42.401 42.401 41.819 0.582 RESID 78 (L): H 7.252 7.252 7.269 -0.017 RESID 79 (V): N 120.915 120.915 122.575 -1.660 RESID 79 (V): HA 3.223 3.223 3.521 -0.298 RESID 79 (V): CA 68.528 68.528 68.252 0.276 RESID 79 (V): CB 29.120 29.120 28.791 0.329 RESID 79 (V): H 7.179 7.179 7.133 0.046 RESID 80 (P): HA 3.975 3.975 4.510 -0.535 RESID 80 (P): CA 66.787 66.787 65.343 1.444 RESID 80 (P): CB 29.808 29.808 30.936 -1.128 RESID 81 (S): N 112.727 112.727 115.362 -2.635 RESID 81 (S): HA 4.314 4.314 4.278 0.036 RESID 81 (S): CA 60.618 60.618 60.853 -0.235 RESID 81 (S): CB 63.450 63.450 62.485 0.965 RESID 81 (S): H 7.828 7.828 7.578 0.250 RESID 82 (L): N 120.918 120.918 120.676 0.242 RESID 82 (L): HA 3.874 3.874 4.319 -0.445 RESID 82 (L): CA 55.492 55.492 55.499 -0.007 RESID 82 (L): CB 40.211 40.211 42.638 -2.427 RESID 82 (L): H 7.912 7.912 7.259 0.653 RESID 83 (Q): N 111.397 111.397 116.240 -4.843 RESID 83 (Q): HA 3.808 3.808 3.982 -0.174 RESID 83 (Q): CA 56.166 56.166 56.030 0.136 RESID 83 (Q): CB 26.668 26.668 26.867 -0.199 RESID 83 (Q): H 7.458 7.458 7.644 -0.186 RESID 84 (L): N 118.520 118.520 119.889 -1.369 RESID 84 (L): HA 3.719 3.719 4.165 -0.446 RESID 84 (L): CA 54.742 54.742 56.018 -1.276 RESID 84 (L): CB 39.245 39.245 42.844 -3.599 RESID 84 (L): H 8.736 8.736 8.067 0.669 RESID 85 (D): N 126.187 126.187 121.136 5.051 RESID 85 (D): HA 4.883 4.883 4.791 0.092 RESID 85 (D): CA 51.346 51.346 51.521 -0.175 RESID 85 (D): CB 42.948 42.948 41.725 1.223 RESID 85 (D): H 8.415 8.415 8.024 0.391 RESID 86 (P): HA 3.928 3.928 3.632 0.296 RESID 86 (P): CA 63.638 63.638 63.365 0.273 RESID 86 (P): CB 31.286 31.286 32.028 -0.742 RESID 87 (A): N 121.030 121.030 121.934 -0.904 RESID 87 (A): HA 4.418 4.418 4.054 0.364 RESID 87 (A): CA 52.172 52.172 53.836 -1.664 RESID 87 (A): CB 19.348 19.348 18.649 0.699 RESID 87 (A): H 8.504 8.504 7.695 0.809 RESID 88 (Q): N 119.601 119.601 118.368 1.233 RESID 88 (Q): HA 4.522 4.522 4.378 0.144 RESID 88 (Q): CA 53.434 53.434 55.141 -1.707 RESID 88 (Q): CB 30.049 30.049 30.311 -0.261 RESID 88 (Q): H 8.125 8.125 8.370 -0.245 RESID 89 (I): N 118.195 118.195 119.655 -1.460 RESID 89 (I): HA 4.969 4.969 4.739 0.230 RESID 89 (I): CA 59.541 59.541 60.298 -0.757 RESID 89 (I): CB 39.252 39.252 39.266 -0.014 RESID 89 (I): H 8.099 8.099 8.130 -0.031 RESID 90 (Y): N 122.421 122.421 121.996 0.425 RESID 90 (Y): HA 5.361 5.361 5.141 0.220 RESID 90 (Y): CA 56.040 56.040 56.944 -0.904 RESID 90 (Y): CB 42.826 42.826 43.249 -0.423 RESID 90 (Y): H 8.892 8.892 8.517 0.375 RESID 91 (R): N 121.043 121.043 122.574 -1.531 RESID 91 (R): HA 5.243 5.243 4.839 0.404 RESID 91 (R): CA 54.535 54.535 55.179 -0.644 RESID 91 (R): CB 33.132 33.132 31.717 1.415 RESID 91 (R): H 9.327 9.327 9.071 0.256 RESID 92 (V): N 132.287 132.287 127.715 4.572 RESID 92 (V): HA 4.924 4.924 5.001 -0.077 RESID 92 (V): CA 60.905 60.905 61.842 -0.937 RESID 92 (V): CB 32.853 32.853 32.838 0.015 RESID 92 (V): H 9.668 9.668 8.586 1.082 RESID 93 (T): N 124.468 124.468 124.949 -0.481 RESID 93 (T): HA 5.264 5.264 4.645 0.619 RESID 93 (T): CA 61.616 61.616 62.547 -0.931 RESID 93 (T): CB 70.082 70.082 70.224 -0.142 RESID 93 (T): H 9.381 9.381 8.844 0.537 RESID 94 (W): N 124.491 124.491 128.232 -3.741 RESID 94 (W): HA 5.666 5.666 5.031 0.635 RESID 94 (W): CA 52.205 52.205 54.478 -2.273 RESID 94 (W): CB 33.668 33.668 30.737 2.931 RESID 94 (W): H 9.071 9.071 9.115 -0.044 RESID 95 (F): N 122.179 122.179 122.808 -0.629 RESID 95 (F): HA 5.670 5.670 5.011 0.659 RESID 95 (F): CA 56.774 56.774 57.115 -0.341 RESID 95 (F): CB 39.449 39.449 40.194 -0.745 RESID 95 (F): H 9.578 9.578 8.819 0.759 RESID 96 (I): N 125.072 125.072 122.555 2.517 RESID 96 (I): HA 5.973 5.973 5.241 0.732 RESID 96 (I): CA 58.427 58.427 59.858 -1.431 RESID 96 (I): CB 45.073 45.073 40.571 4.502 RESID 96 (I): H 9.816 9.816 8.721 1.095 RESID 97 (S): N 124.020 124.020 118.235 5.785 RESID 97 (S): HA 3.623 3.623 4.682 -1.059 RESID 97 (S): CA 61.750 61.750 60.080 1.670 RESID 97 (S): CB 63.711 63.711 63.829 -0.118 RESID 97 (S): H 9.156 9.156 8.422 0.734 RESID 98 (W): N 114.829 114.829 121.453 -6.624 RESID 98 (W): HA 5.339 5.339 5.202 0.137 RESID 98 (W): CA 54.671 54.671 57.188 -2.518 RESID 98 (W): CB 34.751 34.751 32.268 2.483 RESID 98 (W): H 6.619 6.619 7.625 -1.006 RESID 99 (S): N 115.444 115.444 118.145 -2.701 RESID 99 (S): CA 58.045 58.045 56.521 1.524 RESID 99 (S): CB 61.927 61.927 64.644 -2.717 RESID 99 (S): H 8.590 8.590 8.561 0.029 RESID 100 (P): CA 61.925 61.925 62.612 -0.687 RESID 100 (P): CB 34.796 34.796 33.112 1.684 RESID 101 (C): N 121.768 121.768 115.078 6.690 RESID 101 (C): CA 58.659 58.659 57.392 1.267 RESID 101 (C): CB 30.189 30.189 28.429 1.760 RESID 101 (C): H 8.686 8.686 8.459 0.227 RESID 102 (F): N 115.031 115.031 122.703 -7.672 RESID 102 (F): CA 58.960 58.960 56.307 2.653 RESID 102 (F): CB 40.157 40.157 38.933 1.224 RESID 102 (F): H 9.318 9.318 8.437 0.881 RESID 103 (S): N 119.552 119.552 123.770 -4.218 RESID 103 (S): HA 3.713 3.713 4.126 -0.413 RESID 103 (S): CA 63.368 63.368 62.000 1.368 RESID 103 (S): CB 60.539 60.539 62.937 -2.398 RESID 103 (S): H 10.858 10.858 8.940 1.918 RESID 104 (W): N 117.909 117.909 121.057 -3.148 RESID 104 (W): HA 3.776 3.776 4.780 -1.004 RESID 104 (W): CA 59.214 59.214 58.780 0.434 RESID 104 (W): CB 27.886 27.886 29.079 -1.194 RESID 104 (W): H 7.880 7.880 8.458 -0.578 RESID 105 (G): N 106.359 106.359 108.746 -2.387 RESID 105 (G): CA 46.081 46.081 46.918 -0.837 RESID 105 (G): H 7.468 7.468 8.876 -1.408 RESID 106 (C): N 120.359 120.359 121.092 -0.733 RESID 106 (C): HA 3.859 3.859 4.478 -0.619 RESID 106 (C): CA 67.102 67.102 62.933 4.169 RESID 106 (C): CB 28.718 28.718 26.425 2.293 RESID 106 (C): H 7.366 7.366 8.077 -0.711 RESID 107 (A): N 119.725 119.725 122.358 -2.633 RESID 107 (A): HA 3.865 3.865 4.007 -0.142 RESID 107 (A): CA 56.934 56.934 54.801 2.132 RESID 107 (A): CB 18.443 18.443 17.985 0.458 RESID 107 (A): H 8.719 8.719 8.679 0.040 RESID 108 (G): N 103.829 103.829 107.106 -3.277 RESID 108 (G): CA 46.894 46.894 47.299 -0.405 RESID 108 (G): H 8.555 8.555 8.566 -0.011 RESID 109 (E): N 123.162 123.162 121.267 1.895 RESID 109 (E): HA 4.266 4.266 4.256 0.010 RESID 109 (E): CA 59.292 59.292 58.776 0.516 RESID 109 (E): CB 30.382 30.382 29.508 0.874 RESID 109 (E): H 8.023 8.023 7.779 0.244 RESID 110 (V): N 121.866 121.866 120.334 1.532 RESID 110 (V): HA 3.699 3.699 3.837 -0.138 RESID 110 (V): CA 67.043 67.043 65.570 1.473 RESID 110 (V): CB 31.006 31.006 31.494 -0.488 RESID 110 (V): H 8.942 8.942 7.635 1.307 RESID 111 (R): N 120.587 120.587 119.690 0.897 RESID 111 (R): HA 3.786 3.786 3.892 -0.106 RESID 111 (R): CA 60.081 60.081 59.286 0.795 RESID 111 (R): CB 29.175 29.175 28.948 0.227 RESID 111 (R): H 8.653 8.653 8.594 0.059 RESID 112 (A): N 120.687 120.687 122.264 -1.577 RESID 112 (A): HA 4.134 4.134 4.171 -0.037 RESID 112 (A): CA 55.418 55.418 54.460 0.958 RESID 112 (A): CB 17.991 17.991 18.310 -0.319 RESID 112 (A): H 7.875 7.875 7.905 -0.030 RESID 113 (F): N 118.950 118.950 119.676 -0.726 RESID 113 (F): HA 4.337 4.337 4.174 0.163 RESID 113 (F): CA 61.376 61.376 60.843 0.533 RESID 113 (F): CB 39.387 39.387 38.983 0.404 RESID 113 (F): H 8.139 8.139 7.764 0.375 RESID 114 (L): N 120.595 120.595 120.620 -0.025 RESID 114 (L): HA 3.800 3.800 3.898 -0.098 RESID 114 (L): CA 57.133 57.133 58.019 -0.886 RESID 114 (L): CB 40.909 40.909 41.636 -0.727 RESID 114 (L): H 8.639 8.639 7.725 0.914 RESID 115 (Q): N 117.666 117.666 117.421 0.245 RESID 115 (Q): HA 4.023 4.023 3.924 0.099 RESID 115 (Q): CA 58.386 58.386 58.613 -0.227 RESID 115 (Q): CB 28.538 28.538 28.401 0.137 RESID 115 (Q): H 8.167 8.167 7.790 0.377 RESID 116 (E): N 115.380 115.380 117.753 -2.373 RESID 116 (E): HA 4.322 4.322 4.288 0.034 RESID 116 (E): CA 57.062 57.062 56.996 0.066 RESID 116 (E): CB 30.715 30.715 31.320 -0.605 RESID 116 (E): H 7.448 7.448 7.629 -0.181 RESID 117 (N): N 119.831 119.831 117.893 1.938 RESID 117 (N): HA 5.065 5.065 4.968 0.097 RESID 117 (N): CA 52.185 52.185 52.297 -0.112 RESID 117 (N): CB 38.246 38.246 38.511 -0.265 RESID 117 (N): H 7.632 7.632 8.041 -0.409 RESID 118 (T): N 111.041 111.041 114.108 -3.067 RESID 118 (T): HA 4.317 4.317 4.072 0.245 RESID 118 (T): CA 64.081 64.081 63.363 0.718 RESID 118 (T): CB 68.767 68.767 68.560 0.207 RESID 118 (T): H 8.054 8.054 7.738 0.316 RESID 119 (H): N 120.403 120.403 116.694 3.709 RESID 119 (H): HA 4.289 4.289 4.527 -0.238 RESID 119 (H): CA 56.601 56.601 55.667 0.934 RESID 119 (H): CB 30.320 30.320 28.721 1.599 RESID 119 (H): H 9.248 9.248 8.117 1.131 RESID 120 (V): N 120.001 120.001 114.240 5.761 RESID 120 (V): HA 4.526 4.526 5.164 -0.638 RESID 120 (V): CA 61.890 61.890 59.053 2.837 RESID 120 (V): CB 32.995 32.995 34.486 -1.490 RESID 120 (V): H 7.379 7.379 7.135 0.244 RESID 121 (R): N 125.312 125.312 122.772 2.540 RESID 121 (R): HA 4.810 4.810 4.510 0.300 RESID 121 (R): CA 53.067 53.067 54.850 -1.783 RESID 121 (R): CB 30.580 30.580 32.236 -1.656 RESID 121 (R): H 8.775 8.775 8.540 0.235 RESID 122 (L): N 125.483 125.483 124.669 0.814 RESID 122 (L): HA 5.160 5.160 4.757 0.403 RESID 122 (L): CA 53.301 53.301 53.729 -0.428 RESID 122 (L): CB 46.672 46.672 44.090 2.583 RESID 122 (L): H 9.345 9.345 8.559 0.786 RESID 123 (R): N 127.748 127.748 125.085 2.663 RESID 123 (R): HA 4.736 4.736 4.356 0.380 RESID 123 (R): CA 54.167 54.167 54.243 -0.076 RESID 123 (R): CB 32.812 32.812 32.296 0.516 RESID 123 (R): H 9.053 9.053 8.107 0.946 RESID 124 (I): N 123.665 123.665 123.983 -0.318 RESID 124 (I): HA 4.442 4.442 4.192 0.250 RESID 124 (I): CA 60.759 60.759 58.548 2.211 RESID 124 (I): CB 41.893 41.893 37.839 4.054 RESID 124 (I): H 9.019 9.019 8.159 0.860 RESID 125 (F): N 126.320 126.320 127.025 -0.705 RESID 125 (F): HA 5.165 5.165 5.351 -0.186 RESID 125 (F): CA 55.914 55.914 55.474 0.440 RESID 125 (F): CB 40.819 40.819 39.761 1.058 RESID 125 (F): H 9.359 9.359 8.117 1.242 RESID 126 (A): N 124.526 124.526 127.581 -3.055 RESID 126 (A): HA 5.816 5.816 5.027 0.789 RESID 126 (A): CA 48.870 48.870 50.798 -1.928 RESID 126 (A): CB 20.334 20.334 19.061 1.273 RESID 126 (A): H 9.091 9.091 8.395 0.696 RESID 127 (A): N 126.272 126.272 128.747 -2.475 RESID 127 (A): HA 4.751 4.751 4.447 0.304 RESID 127 (A): CA 55.468 55.468 53.698 1.770 RESID 127 (A): CB 19.605 19.605 19.755 -0.149 RESID 127 (A): H 9.049 9.049 9.152 -0.103 RESID 128 (R): N 108.570 108.570 117.294 -8.724 RESID 128 (R): CA 54.414 54.414 54.472 -0.058 RESID 128 (R): CB 37.206 37.206 33.892 3.314 RESID 128 (R): H 6.741 6.741 7.970 -1.229 RESID 129 (I): N 121.285 121.285 123.073 -1.788 RESID 129 (I): HA 4.291 4.291 4.166 0.125 RESID 129 (I): CA 60.867 60.867 60.491 0.376 RESID 129 (I): CB 38.829 38.829 38.713 0.116 RESID 129 (I): H 8.340 8.340 8.179 0.161 RESID 130 (Y): N 130.143 130.143 124.351 5.792 RESID 130 (Y): HA 5.335 5.335 4.241 1.094 RESID 130 (Y): CA 56.926 56.926 57.677 -0.751 RESID 130 (Y): CB 38.163 38.163 40.661 -2.498 RESID 130 (Y): H 8.870 8.870 8.183 0.687 RESID 131 (D): N 123.662 123.662 121.767 1.895 RESID 131 (D): HA 3.667 3.667 5.060 -1.393 RESID 131 (D): CA 54.713 54.713 53.168 1.545 RESID 131 (D): CB 38.901 38.901 43.198 -4.297 RESID 131 (D): H 8.123 8.123 8.069 0.054 RESID 132 (Y): N 116.852 116.852 118.856 -2.004 RESID 132 (Y): HA 3.915 3.915 4.822 -0.907 RESID 132 (Y): CA 59.468 59.468 58.681 0.786 RESID 132 (Y): CB 39.037 39.037 39.677 -0.640 RESID 132 (Y): H 6.448 6.448 8.739 -2.291 RESID 133 (D): N 116.930 116.930 118.094 -1.164 RESID 133 (D): CA 50.165 50.165 51.704 -1.539 RESID 133 (D): CB 42.782 42.782 41.255 1.527 RESID 133 (D): H 7.005 7.005 7.973 -0.968 RESID 134 (P): HA 4.103 4.103 4.558 -0.455 RESID 134 (P): CA 63.701 63.701 64.294 -0.593 RESID 134 (P): CB 32.090 32.090 32.105 -0.014 RESID 135 (L): N 120.252 120.252 119.487 0.765 RESID 135 (L): HA 4.698 4.698 3.879 0.819 RESID 135 (L): CA 54.381 54.381 57.108 -2.728 RESID 135 (L): CB 39.744 39.744 41.426 -1.682 RESID 135 (L): H 8.456 8.456 7.897 0.559 RESID 136 (Y): N 117.432 117.432 119.269 -1.837 RESID 136 (Y): HA 4.061 4.061 4.063 -0.002 RESID 136 (Y): CA 61.058 61.058 60.246 0.812 RESID 136 (Y): CB 37.580 37.580 37.536 0.044 RESID 136 (Y): H 8.028 8.028 7.552 0.476 RESID 137 (K): N 122.000 122.000 119.433 2.567 RESID 137 (K): CA 60.299 60.299 59.445 0.854 RESID 137 (K): CB 30.798 30.798 31.682 -0.884 RESID 137 (K): H 7.503 7.503 8.212 -0.709 RESID 138 (E): N 121.833 121.833 119.290 2.543 RESID 138 (E): CA 59.841 59.841 59.061 0.780 RESID 138 (E): CB 27.469 27.469 29.438 -1.969 RESID 138 (E): H 8.752 8.752 8.116 0.636 RESID 139 (A): N 119.592 119.592 122.141 -2.549 RESID 139 (A): HA 3.846 3.846 4.047 -0.201 RESID 139 (A): CA 55.140 55.140 55.217 -0.077 RESID 139 (A): CB 20.255 20.255 18.101 2.154 RESID 139 (A): H 7.682 7.682 7.574 0.108 RESID 140 (L): N 116.268 116.268 119.349 -3.081 RESID 140 (L): CA 58.193 58.193 58.031 0.162 RESID 140 (L): CB 41.095 41.095 41.295 -0.200 RESID 140 (L): H 7.175 7.175 7.458 -0.283 RESID 141 (Q): N 117.550 117.550 117.250 0.300 RESID 141 (Q): HA 3.719 3.719 4.048 -0.329 RESID 141 (Q): CA 59.051 59.051 57.818 1.234 RESID 141 (Q): CB 27.594 27.594 28.330 -0.736 RESID 141 (Q): H 8.322 8.322 7.593 0.729 RESID 142 (M): N 118.520 118.520 120.026 -1.506 RESID 142 (M): HA 4.135 4.135 4.127 0.008 RESID 142 (M): CA 59.051 59.051 58.383 0.668 RESID 142 (M): CB 33.170 33.170 32.458 0.712 RESID 142 (M): H 8.241 8.241 8.119 0.122 RESID 143 (L): N 118.659 118.659 119.511 -0.852 RESID 143 (L): HA 4.292 4.292 4.052 0.240 RESID 143 (L): CA 58.115 58.115 58.163 -0.048 RESID 143 (L): CB 41.377 41.377 41.757 -0.380 RESID 143 (L): H 7.932 7.932 8.410 -0.478 RESID 144 (R): N 121.294 121.294 118.348 2.946 RESID 144 (R): HA 4.426 4.426 3.965 0.461 RESID 144 (R): CA 58.989 58.989 58.456 0.533 RESID 144 (R): CB 28.108 28.108 29.305 -1.197 RESID 144 (R): H 7.968 7.968 7.694 0.274 RESID 145 (D): N 122.553 122.553 120.045 2.508 RESID 145 (D): HA 4.429 4.429 4.401 0.028 RESID 145 (D): CA 56.578 56.578 56.285 0.293 RESID 145 (D): CB 39.590 39.590 40.620 -1.030 RESID 145 (D): H 8.868 8.868 7.870 0.998 RESID 146 (A): N 120.102 120.102 120.439 -0.337 RESID 146 (A): HA 4.418 4.418 4.184 0.234 RESID 146 (A): CA 52.034 52.034 52.680 -0.646 RESID 146 (A): CB 19.295 19.295 20.066 -0.770 RESID 146 (A): H 7.737 7.737 7.466 0.271 RESID 147 (G): N 105.039 105.039 105.342 -0.303 RESID 147 (G): CA 44.864 44.864 44.621 0.243 RESID 147 (G): H 7.966 7.966 7.630 0.336 RESID 148 (A): N 124.181 124.181 122.633 1.548 RESID 148 (A): HA 4.689 4.689 4.230 0.459 RESID 148 (A): CA 51.459 51.459 51.637 -0.178 RESID 148 (A): CB 18.479 18.479 20.538 -2.059 RESID 148 (A): H 8.051 8.051 7.687 0.364 RESID 149 (Q): N 122.185 122.185 119.123 3.062 RESID 149 (Q): HA 4.439 4.439 4.508 -0.069 RESID 149 (Q): CA 54.955 54.955 54.930 0.025 RESID 149 (Q): CB 29.421 29.421 30.152 -0.731 RESID 149 (Q): H 7.953 7.953 7.916 0.037 RESID 150 (V): N 127.399 127.399 125.630 1.769 RESID 150 (V): HA 4.752 4.752 4.376 0.376 RESID 150 (V): CA 61.439 61.439 61.863 -0.424 RESID 150 (V): CB 33.178 33.178 33.902 -0.724 RESID 150 (V): H 8.658 8.658 8.437 0.221 RESID 151 (S): N 120.616 120.616 122.471 -1.855 RESID 151 (S): HA 5.179 5.179 4.802 0.377 RESID 151 (S): CA 56.981 56.981 57.097 -0.116 RESID 151 (S): CB 66.538 66.538 66.609 -0.071 RESID 151 (S): H 8.737 8.737 8.606 0.131 RESID 152 (I): N 123.180 123.180 123.202 -0.022 RESID 152 (I): HA 5.147 5.147 4.555 0.592 RESID 152 (I): CA 56.518 56.518 60.264 -3.746 RESID 152 (I): CB 37.080 37.080 39.523 -2.443 RESID 152 (I): H 8.672 8.672 8.635 0.037 RESID 153 (M): N 123.477 123.477 129.099 -5.622 RESID 153 (M): HA 3.886 3.886 4.590 -0.704 RESID 153 (M): CA 59.053 59.053 56.710 2.343 RESID 153 (M): CB 34.793 34.793 32.976 1.817 RESID 153 (M): H 8.314 8.314 8.186 0.128 RESID 154 (T): N 117.621 117.621 114.723 2.898 RESID 154 (T): HA 4.951 4.951 4.676 0.275 RESID 154 (T): CA 60.436 60.436 59.780 0.656 RESID 154 (T): CB 72.370 72.370 72.086 0.284 RESID 154 (T): H 9.630 9.630 7.913 1.717 RESID 155 (Y): N 121.751 121.751 121.264 0.487 RESID 155 (Y): HA 4.099 4.099 4.111 -0.012 RESID 155 (Y): CA 64.439 64.439 61.459 2.980 RESID 155 (Y): CB 39.286 39.286 38.232 1.054 RESID 155 (Y): H 9.769 9.769 8.653 1.116 RESID 156 (D): N 115.555 115.555 117.723 -2.168 RESID 156 (D): HA 4.108 4.108 3.833 0.275 RESID 156 (D): CA 58.260 58.260 58.049 0.211 RESID 156 (D): CB 40.618 40.618 40.338 0.280 RESID 156 (D): H 8.230 8.230 8.695 -0.465 RESID 157 (E): N 117.678 117.678 119.275 -1.597 RESID 157 (E): HA 3.870 3.870 3.981 -0.111 RESID 157 (E): CA 60.507 60.507 58.937 1.570 RESID 157 (E): CB 31.048 31.048 29.414 1.634 RESID 157 (E): H 7.470 7.470 7.498 -0.028 RESID 158 (F): N 119.869 119.869 120.081 -0.212 RESID 158 (F): HA 3.829 3.829 3.837 -0.008 RESID 158 (F): CA 62.776 62.776 61.684 1.092 RESID 158 (F): CB 39.907 39.907 38.570 1.337 RESID 158 (F): H 8.077 8.077 7.841 0.236 RESID 159 (K): N 118.859 118.859 119.170 -0.311 RESID 159 (K): HA 3.917 3.917 3.560 0.357 RESID 159 (K): CA 59.231 59.231 59.875 -0.644 RESID 159 (K): CB 31.963 31.963 32.245 -0.282 RESID 159 (K): H 8.273 8.273 7.633 0.640 RESID 160 (H): N 115.889 115.889 119.178 -3.289 RESID 160 (H): HA 4.159 4.159 4.485 -0.326 RESID 160 (H): CA 59.981 59.981 58.860 1.121 RESID 160 (H): CB 27.930 27.930 29.649 -1.719 RESID 160 (H): H 7.695 7.695 7.625 0.070 RESID 161 (C): N 118.188 118.188 118.107 0.081 RESID 161 (C): HA 3.789 3.789 3.148 0.641 RESID 161 (C): CA 63.794 63.794 62.776 1.018 RESID 161 (C): CB 27.886 27.886 26.366 1.520 RESID 161 (C): H 7.885 7.885 7.919 -0.034 RESID 162 (W): N 122.741 122.741 121.887 0.854 RESID 162 (W): HA 3.764 3.764 3.369 0.395 RESID 162 (W): CA 59.717 59.717 59.619 0.098 RESID 162 (W): CB 28.593 28.593 29.185 -0.592 RESID 162 (W): H 8.040 8.040 7.758 0.282 RESID 163 (D): N 113.796 113.796 117.029 -3.233 RESID 163 (D): HA 4.126 4.126 3.138 0.988 RESID 163 (D): CA 56.929 56.929 55.177 1.752 RESID 163 (D): CB 40.535 40.535 39.063 1.472 RESID 163 (D): H 8.319 8.319 7.852 0.467 RESID 164 (T): N 112.008 112.008 114.207 -2.199 RESID 164 (T): HA 3.803 3.803 4.074 -0.271 RESID 164 (T): CA 65.164 65.164 63.685 1.479 RESID 164 (T): CB 70.171 70.171 68.991 1.180 RESID 164 (T): H 7.494 7.494 7.706 -0.212 RESID 165 (F): N 115.079 115.079 117.405 -2.326 RESID 165 (F): HA 4.535 4.535 4.536 -0.001 RESID 165 (F): CA 57.969 57.969 57.708 0.261 RESID 165 (F): CB 40.368 40.368 40.730 -0.362 RESID 165 (F): H 8.235 8.235 7.268 0.967 RESID 166 (V): N 118.432 118.432 119.554 -1.122 RESID 166 (V): HA 4.025 4.025 4.387 -0.362 RESID 166 (V): CA 61.001 61.001 59.542 1.459 RESID 166 (V): CB 31.355 31.355 34.132 -2.777 RESID 166 (V): H 6.838 6.838 7.233 -0.395 RESID 167 (D): N 126.263 126.263 127.983 -1.720 RESID 167 (D): HA 3.848 3.848 4.531 -0.683 RESID 167 (D): CA 51.630 51.630 53.762 -2.132 RESID 167 (D): CB 38.080 38.080 38.797 -0.717 RESID 167 (D): H 8.498 8.498 8.589 -0.091 RESID 168 (H): N 119.890 119.890 117.052 2.838 RESID 168 (H): HA 4.346 4.346 4.168 0.178 RESID 168 (H): CA 56.575 56.575 58.025 -1.450 RESID 168 (H): CB 32.462 32.462 29.003 3.459 RESID 168 (H): H 6.977 6.977 8.232 -1.255 RESID 169 (Q): N 119.254 119.254 117.163 2.091 RESID 169 (Q): HA 3.723 3.723 3.554 0.169 RESID 169 (Q): CA 56.770 56.770 55.943 0.827 RESID 169 (Q): CB 26.521 26.521 26.605 -0.084 RESID 169 (Q): H 9.126 9.126 7.632 1.494 RESID 170 (G): N 111.911 111.911 101.877 10.034 RESID 170 (G): CA 44.824 44.824 44.672 0.152 RESID 170 (G): H 11.556 11.556 8.275 3.281 RESID 171 (C): N 123.390 123.390 120.418 2.972 RESID 171 (C): HA 4.716 4.716 4.964 -0.248 RESID 171 (C): CA 57.785 57.785 55.732 2.053 RESID 171 (C): CB 27.904 27.904 28.618 -0.714 RESID 171 (C): H 8.044 8.044 8.104 -0.060 RESID 172 (P): HA 4.618 4.618 4.478 0.140 RESID 172 (P): CA 61.858 61.858 62.953 -1.095 RESID 172 (P): CB 32.529 32.529 32.217 0.312 RESID 173 (F): N 121.101 121.101 121.735 -0.634 RESID 173 (F): HA 2.656 2.656 2.675 -0.019 RESID 173 (F): CA 57.541 57.541 58.668 -1.127 RESID 173 (F): CB 38.746 38.746 39.816 -1.070 RESID 173 (F): H 8.842 8.842 8.419 0.423 RESID 174 (Q): N 129.493 129.493 123.783 5.710 RESID 174 (Q): HA 4.317 4.317 4.223 0.094 RESID 174 (Q): CA 50.795 50.795 51.732 -0.937 RESID 174 (Q): CB 29.097 29.097 28.891 0.206 RESID 174 (Q): H 7.250 7.250 6.783 0.467 RESID 175 (P): HA 2.914 2.914 3.836 -0.922 RESID 175 (P): CA 62.423 62.423 62.288 0.135 RESID 176 (W): N 118.133 118.133 123.242 -5.109 RESID 176 (W): HA 4.633 4.633 4.836 -0.203 RESID 176 (W): CA 55.162 55.162 54.981 0.181 RESID 176 (W): CB 28.889 28.889 29.652 -0.763 RESID 176 (W): H 5.591 5.591 7.014 -1.423 RESID 177 (D): N 121.814 121.814 120.466 1.348 RESID 177 (D): HA 4.397 4.397 4.508 -0.111 RESID 177 (D): CA 56.172 56.172 54.426 1.746 RESID 177 (D): CB 40.675 40.675 39.931 0.744 RESID 177 (D): H 8.848 8.848 8.672 0.176 RESID 178 (G): N 111.875 111.875 111.128 0.747 RESID 178 (G): CA 45.666 45.666 45.239 0.428 RESID 178 (G): H 8.987 8.987 8.013 0.974 RESID 179 (L): N 121.470 121.470 123.007 -1.537 RESID 179 (L): HA 4.488 4.488 4.062 0.426 RESID 179 (L): CA 60.782 60.782 58.756 2.026 RESID 179 (L): CB 42.229 42.229 41.636 0.593 RESID 179 (L): H 7.148 7.148 7.599 -0.451 RESID 180 (D): N 119.476 119.476 118.991 0.485 RESID 180 (D): HA 4.492 4.492 4.354 0.138 RESID 180 (D): CA 57.939 57.939 57.346 0.593 RESID 180 (D): CB 40.713 40.713 39.749 0.964 RESID 180 (D): H 8.874 8.874 8.652 0.222 RESID 181 (E): N 122.379 122.379 120.143 2.236 RESID 181 (E): HA 4.012 4.012 4.044 -0.032 RESID 181 (E): CA 59.969 59.969 59.410 0.559 RESID 181 (E): CB 28.926 28.926 29.538 -0.612 RESID 181 (E): H 8.712 8.712 8.481 0.231 RESID 182 (H): N 118.572 118.572 118.495 0.077 RESID 182 (H): HA 4.754 4.754 4.352 0.402 RESID 182 (H): CA 59.029 59.029 59.871 -0.842 RESID 182 (H): CB 28.848 28.848 29.890 -1.042 RESID 182 (H): H 8.854 8.854 8.680 0.174 RESID 183 (S): N 116.329 116.329 115.098 1.231 RESID 183 (S): HA 4.554 4.554 4.111 0.443 RESID 183 (S): CA 63.604 63.604 62.008 1.596 RESID 183 (S): CB 65.216 65.216 62.793 2.423 RESID 183 (S): H 8.665 8.665 8.655 0.010 RESID 184 (Q): N 122.215 122.215 121.890 0.325 RESID 184 (Q): HA 4.247 4.247 3.973 0.274 RESID 184 (Q): CA 58.960 58.960 58.782 0.178 RESID 184 (Q): CB 28.935 28.935 28.767 0.168 RESID 184 (Q): H 8.714 8.714 7.623 1.091 RESID 185 (A): N 124.432 124.432 122.517 1.915 RESID 185 (A): HA 4.284 4.284 3.960 0.324 RESID 185 (A): CA 55.469 55.469 55.201 0.268 RESID 185 (A): CB 18.374 18.374 18.118 0.256 RESID 185 (A): H 8.258 8.258 7.702 0.556 RESID 186 (L): N 119.941 119.941 118.307 1.634 RESID 186 (L): HA 4.212 4.212 3.834 0.378 RESID 186 (L): CA 58.216 58.216 58.160 0.056 RESID 186 (L): CB 42.764 42.764 41.745 1.019 RESID 186 (L): H 8.953 8.953 7.977 0.976 RESID 187 (S): N 116.987 116.987 114.902 2.085 RESID 187 (S): HA 4.039 4.039 4.043 -0.004 RESID 187 (S): CA 63.302 63.302 62.897 0.405 RESID 187 (S): CB 62.760 62.760 62.883 -0.123 RESID 187 (S): H 8.935 8.935 8.601 0.334 RESID 188 (G): N 110.215 110.215 108.542 1.673 RESID 188 (G): CA 47.154 47.154 47.101 0.053 RESID 188 (G): H 8.228 8.228 8.818 -0.590 RESID 189 (R): N 122.994 122.994 122.864 0.130 RESID 189 (R): HA 4.237 4.237 4.051 0.186 RESID 189 (R): CA 59.559 59.559 58.856 0.703 RESID 189 (R): CB 30.395 30.395 29.730 0.665 RESID 189 (R): H 7.838 7.838 7.517 0.321 RESID 190 (L): N 119.765 119.765 120.161 -0.396 RESID 190 (L): HA 4.238 4.238 4.043 0.195 RESID 190 (L): CA 58.219 58.219 57.919 0.300 RESID 190 (L): CB 41.242 41.242 41.833 -0.591 RESID 190 (L): H 8.791 8.791 7.810 0.981 RESID 191 (R): N 118.427 118.427 119.055 -0.628 RESID 191 (R): HA 4.043 4.043 3.960 0.083 RESID 191 (R): CA 59.782 59.782 59.393 0.389 RESID 191 (R): CB 30.191 30.191 30.254 -0.063 RESID 191 (R): H 8.305 8.305 8.345 -0.040 RESID 192 (A): N 119.414 119.414 122.037 -2.623 RESID 192 (A): HA 4.217 4.217 4.097 0.120 RESID 192 (A): CA 54.716 54.716 54.906 -0.190 RESID 192 (A): CB 18.165 18.165 18.532 -0.367 RESID 192 (A): H 7.414 7.414 8.130 -0.716 RESID 193 (I): N 118.949 118.949 119.298 -0.349 RESID 193 (I): HA 3.770 3.770 3.803 -0.033 RESID 193 (I): CA 64.838 64.838 64.099 0.739 RESID 193 (I): CB 39.446 39.446 37.302 2.144 RESID 193 (I): H 7.896 7.896 7.579 0.317 RESID 194 (L): N 116.435 116.435 116.910 -0.475 RESID 194 (L): HA 4.273 4.273 4.049 0.224 RESID 194 (L): CA 55.713 55.713 56.267 -0.554 RESID 194 (L): CB 40.471 40.471 41.568 -1.097 RESID 194 (L): H 8.296 8.296 7.871 0.425 RESID 195 (Q): N 118.580 118.580 114.710 3.870 RESID 195 (Q): HA 4.335 4.335 3.908 0.427 RESID 195 (Q): CA 56.417 56.417 57.596 -1.179 RESID 195 (Q): CB 28.598 28.598 27.022 1.576 RESID 195 (Q): H 7.921 7.921 7.676 0.245 RESID 196 (N): N 118.941 118.941 115.729 3.212 RESID 196 (N): HA 4.702 4.702 4.331 0.371 RESID 196 (N): CA 53.450 53.450 55.482 -2.032 RESID 196 (N): CB 38.825 38.825 38.024 0.801 RESID 196 (N): H 8.078 8.078 8.711 -0.633 RESID 197 (Q): N 120.984 120.984 119.925 1.059 RESID 197 (Q): HA 4.356 4.356 4.476 -0.120 RESID 197 (Q): CA 56.166 56.166 55.556 0.610 RESID 197 (Q): CB 29.496 29.496 30.691 -1.194 RESID 197 (Q): H 8.526 8.526 8.310 0.216 RESID 198 (G): N 109.565 109.565 111.059 -1.494 RESID 198 (G): CA 45.384 45.384 45.580 -0.196 RESID 198 (G): H 8.467 8.467 8.602 -0.135 N HA C CA CB H RESID 3 (A): 1.431 -0.033 ----- -0.733 0.279 0.289 RESID 4 (S): -1.186 0.193 ----- -0.385 0.157 -0.158 RESID 5 (P): ----- -0.162 ----- 0.398 -0.297 ----- RESID 6 (A): 2.399 -0.149 ----- 0.630 -1.484 0.369 RESID 7 (S): 0.162 -0.104 ----- -0.149 0.902 -0.445 RESID 8 (G): -0.715 ----- ----- 1.163 ----- 0.243 RESID 9 (P): ----- 0.324 ----- -0.473 -0.220 ----- RESID 10 (R): -0.512 -0.084 ----- 1.041 -1.086 1.069 RESID 11 (H): ----- 0.438 ----- -0.022 1.084 ----- RESID 12 (L): 3.471 ----- ----- 0.534 1.909 0.204 RESID 13 (M): 3.017 -0.289 ----- -1.351 2.274 0.734 RESID 14 (D): 7.630 -1.161 ----- -0.095 0.828 0.114 RESID 15 (P): ----- -0.371 ----- -0.116 -0.467 ----- RESID 16 (H): -0.591 -0.075 ----- -1.125 -0.503 -0.018 RESID 17 (I): 4.153 -0.188 ----- -1.277 -0.848 -0.676 RESID 18 (F): -0.127 -0.132 ----- 0.342 0.048 -0.542 RESID 19 (T): -1.719 -0.512 ----- 0.074 -0.317 0.370 RESID 20 (S): -3.041 0.009 ----- -0.879 1.069 -0.445 RESID 21 (N): -5.883 0.079 ----- 1.742 3.730 -0.226 RESID 22 (F): 1.961 -0.324 ----- -0.869 -0.951 0.209 RESID 23 (N): -6.011 0.098 ----- -0.060 -1.897 -1.465 RESID 24 (N): -1.558 -0.186 ----- -1.348 -1.122 -0.918 RESID 25 (G): -3.306 ----- ----- -0.607 ----- 0.008 RESID 26 (I): 3.369 -0.319 ----- 1.707 0.073 -0.937 RESID 27 (G): 3.798 ----- ----- 0.047 ----- 0.286 RESID 28 (R): -2.155 ----- ----- -2.307 ----- -0.969 RESID 29 (H): ----- ----- ----- 1.917 -2.417 0.268 RESID 30 (K): 0.518 0.170 ----- 1.092 2.830 -0.029 RESID 31 (T): 1.347 0.342 ----- 0.431 ----- 0.991 RESID 32 (Y): -0.808 -0.140 ----- -0.068 1.769 -0.559 RESID 33 (L): 0.426 -0.299 ----- 1.765 1.897 0.340 RESID 34 (C): -0.507 -0.162 ----- 0.821 1.190 0.609 RESID 35 (Y): -1.203 0.867 ----- -0.131 2.448 0.301 RESID 36 (E): -7.061 0.484 ----- 1.096 0.344 0.233 RESID 37 (V): -4.705 0.665 ----- -0.365 1.817 0.323 RESID 38 (E): -1.241 -0.180 ----- -0.630 0.669 0.619 RESID 39 (R): 2.282 0.639 ----- 0.865 -1.261 0.300 RESID 40 (L): 1.356 0.336 ----- -0.376 -0.965 0.894 RESID 41 (D): 2.652 0.077 ----- -1.058 -1.355 0.399 RESID 42 (N): 0.429 0.036 ----- 0.507 -0.408 0.206 RESID 43 (G): 4.546 ----- ----- -0.097 ----- 0.184 RESID 44 (T): -1.754 -0.002 ----- -0.288 0.743 0.021 RESID 45 (S): -2.842 -0.019 ----- 0.289 0.417 -0.112 RESID 46 (V): -1.067 -0.101 ----- 2.292 -1.478 0.465 RESID 47 (K): -0.836 -0.577 ----- 2.493 -0.679 0.428 RESID 48 (M): -0.874 0.562 ----- -0.922 -1.972 0.138 RESID 49 (D): 3.031 -0.094 ----- 0.058 -0.338 0.107 RESID 50 (Q): -1.859 ----- ----- ----- ----- 0.604 RESID 51 (H): ----- 0.486 ----- -1.596 ----- -0.380 RESID 52 (R): -2.624 0.748 ----- 0.109 0.946 0.285 RESID 53 (G): 3.260 ----- ----- 0.719 ----- 0.465 RESID 54 (F): -2.506 0.239 ----- -0.561 2.272 0.704 RESID 55 (L): -0.650 -0.063 ----- 0.240 0.523 0.568 RESID 56 (H): -1.501 0.420 ----- 0.724 0.034 -0.958 RESID 57 (N): -2.699 0.132 ----- -1.044 -0.463 0.860 RESID 58 (Q): 6.768 0.448 ----- -2.080 1.872 1.034 RESID 59 (A): ----- 0.022 ----- 0.256 -0.683 ----- RESID 60 (K): -1.317 -0.174 ----- -0.847 0.510 -0.116 RESID 61 (N): 7.100 -0.052 ----- -0.872 1.029 0.167 RESID 62 (L): 5.757 -0.276 ----- -0.284 -0.980 0.687 RESID 63 (L): 1.567 -0.043 ----- -0.053 -0.572 0.294 RESID 64 (C): -3.117 -0.083 ----- -2.379 1.118 -0.621 RESID 65 (G): 0.851 ----- ----- -0.273 ----- 0.144 RESID 66 (F): -0.270 -0.263 ----- -3.707 0.941 -0.098 RESID 67 (Y): 6.315 -0.132 ----- 0.478 -0.421 0.824 RESID 69 (R): 1.927 ----- ----- 2.232 -1.101 0.349 RESID 70 (H): 5.683 0.082 ----- 1.106 -0.331 0.428 RESID 71 (A): -3.929 -0.607 ----- 0.929 -0.901 0.123 RESID 72 (E): 1.486 -0.713 ----- 1.735 -0.933 4.108 RESID 73 (L): -5.362 -0.472 ----- -1.538 -2.334 -1.247 RESID 74 (R): 0.219 ----- ----- 0.330 -0.615 0.089 RESID 75 (F): 0.029 -0.658 ----- 1.806 -1.022 0.359 RESID 76 (L): -0.557 0.088 ----- 0.822 -2.822 -0.546 RESID 77 (D): -2.124 -0.238 ----- -0.914 -0.926 0.007 RESID 78 (L): 4.855 -0.368 ----- 0.115 0.582 -0.017 RESID 79 (V): -1.660 -0.298 ----- 0.276 0.329 0.046 RESID 80 (P): ----- -0.535 ----- 1.444 -1.128 ----- RESID 81 (S): -2.635 0.036 ----- -0.235 0.965 0.250 RESID 82 (L): 0.242 -0.445 ----- -0.007 -2.427 0.653 RESID 83 (Q): -4.843 -0.174 ----- 0.136 -0.199 -0.186 RESID 84 (L): -1.369 -0.446 ----- -1.276 -3.599 0.669 RESID 85 (D): 5.051 0.092 ----- -0.175 1.223 0.391 RESID 86 (P): ----- 0.296 ----- 0.273 -0.742 ----- RESID 87 (A): -0.904 0.364 ----- -1.664 0.699 0.809 RESID 88 (Q): 1.233 0.144 ----- -1.707 -0.261 -0.245 RESID 89 (I): -1.460 0.230 ----- -0.757 -0.014 -0.031 RESID 90 (Y): 0.425 0.220 ----- -0.904 -0.423 0.375 RESID 91 (R): -1.531 0.404 ----- -0.644 1.415 0.256 RESID 92 (V): 4.572 -0.077 ----- -0.937 0.015 1.082 RESID 93 (T): -0.481 0.619 ----- -0.931 -0.142 0.537 RESID 94 (W): -3.741 0.635 ----- -2.273 2.931 -0.044 RESID 95 (F): -0.629 0.659 ----- -0.341 -0.745 0.759 RESID 96 (I): 2.517 0.732 ----- -1.431 4.502 1.095 RESID 97 (S): 5.785 -1.059 ----- 1.670 -0.118 0.734 RESID 98 (W): -6.624 0.137 ----- -2.518 2.483 -1.006 RESID 99 (S): -2.701 ----- ----- 1.524 -2.717 0.029 RESID 100 (P): ----- ----- ----- -0.687 1.684 ----- RESID 101 (C): 6.690 ----- ----- 1.267 1.760 0.227 RESID 102 (F): -7.672 ----- ----- 2.653 1.224 0.881 RESID 103 (S): -4.218 -0.413 ----- 1.368 -2.398 1.918 RESID 104 (W): -3.148 -1.004 ----- 0.434 -1.194 -0.578 RESID 105 (G): -2.387 ----- ----- -0.837 ----- -1.408 RESID 106 (C): -0.733 -0.619 ----- 4.169 2.293 -0.711 RESID 107 (A): -2.633 -0.142 ----- 2.132 0.458 0.040 RESID 108 (G): -3.277 ----- ----- -0.405 ----- -0.011 RESID 109 (E): 1.895 0.010 ----- 0.516 0.874 0.244 RESID 110 (V): 1.532 -0.138 ----- 1.473 -0.488 1.307 RESID 111 (R): 0.897 -0.106 ----- 0.795 0.227 0.059 RESID 112 (A): -1.577 -0.037 ----- 0.958 -0.319 -0.030 RESID 113 (F): -0.726 0.163 ----- 0.533 0.404 0.375 RESID 114 (L): -0.025 -0.098 ----- -0.886 -0.727 0.914 RESID 115 (Q): 0.245 0.099 ----- -0.227 0.137 0.377 RESID 116 (E): -2.373 0.034 ----- 0.066 -0.605 -0.181 RESID 117 (N): 1.938 0.097 ----- -0.112 -0.265 -0.409 RESID 118 (T): -3.067 0.245 ----- 0.718 0.207 0.316 RESID 119 (H): 3.709 -0.238 ----- 0.934 1.599 1.131 RESID 120 (V): 5.761 -0.638 ----- 2.837 -1.490 0.244 RESID 121 (R): 2.540 0.300 ----- -1.783 -1.656 0.235 RESID 122 (L): 0.814 0.403 ----- -0.428 2.583 0.786 RESID 123 (R): 2.663 0.380 ----- -0.076 0.516 0.946 RESID 124 (I): -0.318 0.250 ----- 2.211 4.054 0.860 RESID 125 (F): -0.705 -0.186 ----- 0.440 1.058 1.242 RESID 126 (A): -3.055 0.789 ----- -1.928 1.273 0.696 RESID 127 (A): -2.475 0.304 ----- 1.770 -0.149 -0.103 RESID 128 (R): -8.724 ----- ----- -0.058 3.314 -1.229 RESID 129 (I): -1.788 0.125 ----- 0.376 0.116 0.161 RESID 130 (Y): 5.792 1.094 ----- -0.751 -2.498 0.687 RESID 131 (D): 1.895 -1.393 ----- 1.545 -4.297 0.054 RESID 132 (Y): -2.004 -0.907 ----- 0.786 -0.640 -2.291 RESID 133 (D): -1.164 ----- ----- -1.539 1.527 -0.968 RESID 134 (P): ----- -0.455 ----- -0.593 -0.014 ----- RESID 135 (L): 0.765 0.819 ----- -2.728 -1.682 0.559 RESID 136 (Y): -1.837 -0.002 ----- 0.812 0.044 0.476 RESID 137 (K): 2.567 ----- ----- 0.854 -0.884 -0.709 RESID 138 (E): 2.543 ----- ----- 0.780 -1.969 0.636 RESID 139 (A): -2.549 -0.201 ----- -0.077 2.154 0.108 RESID 140 (L): -3.081 ----- ----- 0.162 -0.200 -0.283 RESID 141 (Q): 0.300 -0.329 ----- 1.234 -0.736 0.729 RESID 142 (M): -1.506 0.008 ----- 0.668 0.712 0.122 RESID 143 (L): -0.852 0.240 ----- -0.048 -0.380 -0.478 RESID 144 (R): 2.946 0.461 ----- 0.533 -1.197 0.274 RESID 145 (D): 2.508 0.028 ----- 0.293 -1.030 0.998 RESID 146 (A): -0.337 0.234 ----- -0.646 -0.770 0.271 RESID 147 (G): -0.303 ----- ----- 0.243 ----- 0.336 RESID 148 (A): 1.548 0.459 ----- -0.178 -2.059 0.364 RESID 149 (Q): 3.062 -0.069 ----- 0.025 -0.731 0.037 RESID 150 (V): 1.769 0.376 ----- -0.424 -0.724 0.221 RESID 151 (S): -1.855 0.377 ----- -0.116 -0.071 0.131 RESID 152 (I): -0.022 0.592 ----- -3.746 -2.443 0.037 RESID 153 (M): -5.622 -0.704 ----- 2.343 1.817 0.128 RESID 154 (T): 2.898 0.275 ----- 0.656 0.284 1.717 RESID 155 (Y): 0.487 -0.012 ----- 2.980 1.054 1.116 RESID 156 (D): -2.168 0.275 ----- 0.211 0.280 -0.465 RESID 157 (E): -1.597 -0.111 ----- 1.570 1.634 -0.028 RESID 158 (F): -0.212 -0.008 ----- 1.092 1.337 0.236 RESID 159 (K): -0.311 0.357 ----- -0.644 -0.282 0.640 RESID 160 (H): -3.289 -0.326 ----- 1.121 -1.719 0.070 RESID 161 (C): 0.081 0.641 ----- 1.018 1.520 -0.034 RESID 162 (W): 0.854 0.395 ----- 0.098 -0.592 0.282 RESID 163 (D): -3.233 0.988 ----- 1.752 1.472 0.467 RESID 164 (T): -2.199 -0.271 ----- 1.479 1.180 -0.212 RESID 165 (F): -2.326 -0.001 ----- 0.261 -0.362 0.967 RESID 166 (V): -1.122 -0.362 ----- 1.459 -2.777 -0.395 RESID 167 (D): -1.720 -0.683 ----- -2.132 -0.717 -0.091 RESID 168 (H): 2.838 0.178 ----- -1.450 3.459 -1.255 RESID 169 (Q): 2.091 0.169 ----- 0.827 -0.084 1.494 RESID 170 (G): 10.034 ----- ----- 0.152 ----- 3.281 RESID 171 (C): 2.972 -0.248 ----- 2.053 -0.714 -0.060 RESID 172 (P): ----- 0.140 ----- -1.095 0.312 ----- RESID 173 (F): -0.634 -0.019 ----- -1.127 -1.070 0.423 RESID 174 (Q): 5.710 0.094 ----- -0.937 0.206 0.467 RESID 175 (P): ----- -0.922 ----- 0.135 ----- ----- RESID 176 (W): -5.109 -0.203 ----- 0.181 -0.763 -1.423 RESID 177 (D): 1.348 -0.111 ----- 1.746 0.744 0.176 RESID 178 (G): 0.747 ----- ----- 0.428 ----- 0.974 RESID 179 (L): -1.537 0.426 ----- 2.026 0.593 -0.451 RESID 180 (D): 0.485 0.138 ----- 0.593 0.964 0.222 RESID 181 (E): 2.236 -0.032 ----- 0.559 -0.612 0.231 RESID 182 (H): 0.077 0.402 ----- -0.842 -1.042 0.174 RESID 183 (S): 1.231 0.443 ----- 1.596 2.423 0.010 RESID 184 (Q): 0.325 0.274 ----- 0.178 0.168 1.091 RESID 185 (A): 1.915 0.324 ----- 0.268 0.256 0.556 RESID 186 (L): 1.634 0.378 ----- 0.056 1.019 0.976 RESID 187 (S): 2.085 -0.004 ----- 0.405 -0.123 0.334 RESID 188 (G): 1.673 ----- ----- 0.053 ----- -0.590 RESID 189 (R): 0.130 0.186 ----- 0.703 0.665 0.321 RESID 190 (L): -0.396 0.195 ----- 0.300 -0.591 0.981 RESID 191 (R): -0.628 0.083 ----- 0.389 -0.063 -0.040 RESID 192 (A): -2.623 0.120 ----- -0.190 -0.367 -0.716 RESID 193 (I): -0.349 -0.033 ----- 0.739 2.144 0.317 RESID 194 (L): -0.475 0.224 ----- -0.554 -1.097 0.425 RESID 195 (Q): 3.870 0.427 ----- -1.179 1.576 0.245 RESID 196 (N): 3.212 0.371 ----- -2.032 0.801 -0.633 RESID 197 (Q): 1.059 -0.120 ----- 0.610 -1.194 0.216 RESID 198 (G): -1.494 ----- ----- -0.196 ----- -0.135 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 182 Average Difference: -0.054 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 193 Average Difference: -0.048 +/- 0.398 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: 1.218 ppm Count: 195 Average Difference: -0.119 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 178 Average Difference: -0.069 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 184 Average Difference: -0.213 +/- 0.718 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.091 0.283 RESID 2 (E): CA 56.348 56.348 56.364 -0.016 RESID 2 (E): CB 30.453 30.453 29.709 0.744 RESID 3 (A): N 125.932 125.932 122.554 3.378 RESID 3 (A): HA 4.350 4.350 4.244 0.106 RESID 3 (A): CA 52.407 52.407 53.059 -0.652 RESID 3 (A): CB 19.580 19.580 19.421 0.159 RESID 3 (A): H 8.526 8.526 8.127 0.399 RESID 4 (S): N 116.729 116.729 112.636 4.093 RESID 4 (S): HA 4.766 4.766 4.576 0.190 RESID 4 (S): CA 56.283 56.283 57.481 -1.198 RESID 4 (S): CB 63.278 63.278 63.282 -0.004 RESID 4 (S): H 8.397 8.397 7.778 0.619 RESID 5 (P): HA 4.446 4.446 4.379 0.067 RESID 5 (P): CA 63.306 63.306 63.850 -0.544 RESID 5 (P): CB 32.097 32.097 31.906 0.191 RESID 6 (A): N 124.236 124.236 125.876 -1.640 RESID 6 (A): HA 4.333 4.333 4.406 -0.073 RESID 6 (A): CA 52.563 52.563 52.694 -0.131 RESID 6 (A): CB 19.334 19.334 19.456 -0.121 RESID 6 (A): H 8.411 8.411 8.099 0.312 RESID 7 (S): N 114.497 114.497 118.431 -3.934 RESID 7 (S): HA 4.475 4.475 4.453 0.022 RESID 7 (S): CA 58.258 58.258 58.714 -0.456 RESID 7 (S): CB 64.174 64.174 64.155 0.019 RESID 7 (S): H 8.195 8.195 8.421 -0.226 RESID 8 (G): N 110.497 110.497 108.857 1.640 RESID 8 (G): CA 44.846 44.846 44.070 0.776 RESID 8 (G): H 8.226 8.226 8.225 0.001 RESID 9 (P): HA 4.449 4.449 4.299 0.150 RESID 9 (P): CA 63.434 63.434 63.139 0.295 RESID 9 (P): CB 32.193 32.193 31.801 0.392 RESID 10 (R): N 120.534 120.534 127.237 -6.703 RESID 10 (R): HA 4.341 4.341 4.558 -0.217 RESID 10 (R): CA 56.016 56.016 54.544 1.472 RESID 10 (R): CB 30.809 30.809 30.467 0.342 RESID 10 (R): H 8.469 8.469 8.434 0.035 RESID 11 (H): HA 4.825 4.825 4.144 0.681 RESID 11 (H): CA 55.461 55.461 56.736 -1.274 RESID 11 (H): CB 30.191 30.191 29.479 0.712 RESID 12 (L): N 122.284 122.284 121.635 0.649 RESID 12 (L): CA 53.609 53.609 52.725 0.884 RESID 12 (L): CB 45.030 45.030 43.182 1.848 RESID 12 (L): H 8.250 8.250 7.928 0.322 RESID 13 (M): N 121.493 121.493 118.125 3.368 RESID 13 (M): HA 4.038 4.038 4.260 -0.222 RESID 13 (M): CA 54.449 54.449 55.257 -0.808 RESID 13 (M): CB 35.015 35.015 33.330 1.685 RESID 13 (M): H 8.955 8.955 7.676 1.279 RESID 14 (D): N 127.113 127.113 120.292 6.821 RESID 14 (D): HA 4.100 4.100 4.610 -0.510 RESID 14 (D): CA 52.456 52.456 52.800 -0.344 RESID 14 (D): CB 42.510 42.510 40.507 2.003 RESID 14 (D): H 8.514 8.514 8.386 0.128 RESID 15 (P): HA 3.853 3.853 4.097 -0.244 RESID 15 (P): CA 66.654 66.654 66.457 0.197 RESID 15 (P): CB 31.651 31.651 31.701 -0.050 RESID 16 (H): N 115.776 115.776 115.394 0.382 RESID 16 (H): HA 4.278 4.278 4.421 -0.143 RESID 16 (H): CA 58.918 58.918 59.066 -0.148 RESID 16 (H): CB 29.208 29.208 28.302 0.906 RESID 16 (H): H 8.591 8.591 7.701 0.890 RESID 17 (I): N 122.675 122.675 120.927 1.748 RESID 17 (I): HA 3.484 3.484 3.663 -0.179 RESID 17 (I): CA 63.226 63.226 64.509 -1.283 RESID 17 (I): CB 36.097 36.097 36.826 -0.729 RESID 17 (I): H 7.558 7.558 7.760 -0.202 RESID 18 (F): N 120.513 120.513 119.995 0.518 RESID 18 (F): HA 4.003 4.003 4.136 -0.133 RESID 18 (F): CA 62.804 62.804 61.650 1.154 RESID 18 (F): CB 39.640 39.640 39.045 0.595 RESID 18 (F): H 7.831 7.831 8.535 -0.704 RESID 19 (T): N 114.555 114.555 114.656 -0.101 RESID 19 (T): HA 3.657 3.657 4.299 -0.642 RESID 19 (T): CA 66.485 66.485 66.128 0.357 RESID 19 (T): CB 68.345 68.345 68.414 -0.069 RESID 19 (T): H 9.036 9.036 8.330 0.706 RESID 20 (S): N 113.030 113.030 116.229 -3.199 RESID 20 (S): HA 4.062 4.062 4.223 -0.161 RESID 20 (S): CA 60.610 60.610 61.707 -1.097 RESID 20 (S): CB 63.843 63.843 63.462 0.381 RESID 20 (S): H 7.809 7.809 8.389 -0.580 RESID 21 (N): N 115.629 115.629 119.208 -3.579 RESID 21 (N): HA 4.411 4.411 4.318 0.093 RESID 21 (N): CA 56.989 56.989 55.291 1.698 RESID 21 (N): CB 41.580 41.580 37.597 3.983 RESID 21 (N): H 7.362 7.362 7.671 -0.309 RESID 22 (F): N 117.773 117.773 117.712 0.061 RESID 22 (F): HA 4.273 4.273 4.575 -0.302 RESID 22 (F): CA 56.460 56.460 57.445 -0.985 RESID 22 (F): CB 37.830 37.830 38.926 -1.096 RESID 22 (F): H 8.296 8.296 7.749 0.547 RESID 23 (N): N 115.026 115.026 120.144 -5.118 RESID 23 (N): HA 4.529 4.529 4.366 0.163 RESID 23 (N): CA 53.642 53.642 53.139 0.503 RESID 23 (N): CB 36.623 36.623 38.076 -1.453 RESID 23 (N): H 6.097 6.097 7.415 -1.318 RESID 24 (N): N 122.900 122.900 123.736 -0.836 RESID 24 (N): HA 4.433 4.433 4.253 0.180 RESID 24 (N): CA 53.273 53.273 53.834 -0.562 RESID 24 (N): CB 37.892 37.892 37.911 -0.019 RESID 24 (N): H 7.083 7.083 7.739 -0.656 RESID 25 (G): N 105.587 105.587 110.940 -5.353 RESID 25 (G): CA 44.865 44.865 44.503 0.362 RESID 25 (G): H 8.520 8.520 8.162 0.358 RESID 26 (I): N 120.182 120.182 117.475 2.707 RESID 26 (I): HA 4.174 4.174 4.750 -0.576 RESID 26 (I): CA 60.443 60.443 58.179 2.264 RESID 26 (I): CB 40.515 40.515 39.712 0.803 RESID 26 (I): H 6.944 6.944 7.814 -0.870 RESID 27 (G): N 111.665 111.665 106.326 5.339 RESID 27 (G): CA 45.319 45.319 44.539 0.780 RESID 27 (G): H 8.457 8.457 8.024 0.433 RESID 28 (R): N 117.565 117.565 119.191 -1.626 RESID 28 (R): CA 53.565 53.565 54.408 -0.844 RESID 28 (R): H 6.741 6.741 8.516 -1.775 RESID 29 (H): CA 58.003 58.003 57.164 0.838 RESID 29 (H): CB 29.044 29.044 29.438 -0.394 RESID 29 (H): H 8.636 8.636 7.924 0.712 RESID 30 (K): N 119.344 119.344 121.517 -2.173 RESID 30 (K): HA 4.421 4.421 4.284 0.137 RESID 30 (K): CA 56.864 56.864 55.868 0.996 RESID 30 (K): CB 35.191 35.191 33.470 1.721 RESID 30 (K): H 7.870 7.870 8.064 -0.194 RESID 31 (T): N 118.233 118.233 111.525 6.708 RESID 31 (T): HA 4.125 4.125 3.736 0.389 RESID 31 (T): CA 63.175 63.175 62.980 0.195 RESID 31 (T): H 8.436 8.436 7.100 1.336 RESID 32 (Y): N 124.026 124.026 120.421 3.605 RESID 32 (Y): HA 4.936 4.936 5.011 -0.075 RESID 32 (Y): CA 57.501 57.501 57.249 0.252 RESID 32 (Y): CB 44.404 44.404 42.756 1.648 RESID 32 (Y): H 8.244 8.244 8.789 -0.545 RESID 33 (L): N 125.428 125.428 123.114 2.314 RESID 33 (L): HA 5.079 5.079 5.459 -0.380 RESID 33 (L): CA 54.838 54.838 53.312 1.526 RESID 33 (L): CB 46.984 46.984 45.516 1.468 RESID 33 (L): H 9.232 9.232 8.831 0.401 RESID 34 (C): N 125.975 125.975 125.483 0.492 RESID 34 (C): HA 5.006 5.006 4.828 0.178 RESID 34 (C): CA 57.145 57.145 56.633 0.512 RESID 34 (C): CB 28.302 28.302 28.400 -0.098 RESID 34 (C): H 9.640 9.640 8.522 1.118 RESID 35 (Y): N 121.183 121.183 122.164 -0.981 RESID 35 (Y): HA 6.488 6.488 5.629 0.859 RESID 35 (Y): CA 54.782 54.782 54.804 -0.022 RESID 35 (Y): CB 43.090 43.090 40.534 2.556 RESID 35 (Y): H 9.094 9.094 8.543 0.551 RESID 36 (E): N 115.538 115.538 122.163 -6.625 RESID 36 (E): HA 5.435 5.435 4.984 0.451 RESID 36 (E): CA 55.391 55.391 54.392 0.999 RESID 36 (E): CB 34.544 34.544 34.781 -0.237 RESID 36 (E): H 8.977 8.977 8.463 0.514 RESID 37 (V): N 121.600 121.600 122.840 -1.240 RESID 37 (V): HA 5.159 5.159 4.790 0.369 RESID 37 (V): CA 62.048 62.048 61.632 0.416 RESID 37 (V): CB 35.070 35.070 34.810 0.260 RESID 37 (V): H 9.271 9.271 8.731 0.540 RESID 38 (E): N 125.227 125.227 126.595 -1.368 RESID 38 (E): HA 5.218 5.218 5.175 0.043 RESID 38 (E): CA 54.252 54.252 54.829 -0.577 RESID 38 (E): CB 34.927 34.927 32.987 1.940 RESID 38 (E): H 9.114 9.114 8.501 0.613 RESID 39 (R): N 124.872 124.872 125.504 -0.632 RESID 39 (R): HA 5.365 5.365 4.135 1.230 RESID 39 (R): CA 55.247 55.247 55.502 -0.255 RESID 39 (R): CB 32.565 32.565 31.580 0.985 RESID 39 (R): H 9.215 9.215 8.296 0.919 RESID 40 (L): N 126.510 126.510 127.905 -1.395 RESID 40 (L): HA 4.753 4.753 4.583 0.170 RESID 40 (L): CA 54.323 54.323 54.523 -0.200 RESID 40 (L): CB 40.843 40.843 42.862 -2.019 RESID 40 (L): H 8.659 8.659 7.776 0.883 RESID 41 (D): N 124.410 124.410 122.992 1.418 RESID 41 (D): HA 4.793 4.793 4.830 -0.037 RESID 41 (D): CA 53.218 53.218 53.331 -0.114 RESID 41 (D): CB 41.733 41.733 42.891 -1.158 RESID 41 (D): H 8.575 8.575 8.265 0.310 RESID 42 (N): N 123.319 123.319 122.691 0.628 RESID 42 (N): HA 4.420 4.420 4.327 0.093 RESID 42 (N): CA 54.173 54.173 53.458 0.715 RESID 42 (N): CB 37.847 37.847 37.719 0.127 RESID 42 (N): H 9.048 9.048 9.001 0.047 RESID 43 (G): N 106.044 106.044 102.362 3.682 RESID 43 (G): CA 45.394 45.394 45.378 0.016 RESID 43 (G): H 8.548 8.548 8.283 0.265 RESID 44 (T): N 115.893 115.893 119.157 -3.264 RESID 44 (T): HA 4.524 4.524 4.437 0.087 RESID 44 (T): CA 61.285 61.285 61.595 -0.310 RESID 44 (T): CB 70.572 70.572 68.423 2.149 RESID 44 (T): H 7.833 7.833 7.579 0.254 RESID 45 (S): N 119.589 119.589 123.216 -3.627 RESID 45 (S): HA 4.804 4.804 4.880 -0.076 RESID 45 (S): CA 58.080 58.080 57.619 0.461 RESID 45 (S): CB 64.265 64.265 63.056 1.209 RESID 45 (S): H 8.590 8.590 8.737 -0.147 RESID 46 (V): N 125.827 125.827 123.345 2.482 RESID 46 (V): HA 4.293 4.293 4.516 -0.223 RESID 46 (V): CA 61.843 61.843 60.880 0.963 RESID 46 (V): CB 33.517 33.517 32.578 0.939 RESID 46 (V): H 9.034 9.034 8.533 0.501 RESID 47 (K): N 126.528 126.528 127.165 -0.637 RESID 47 (K): HA 4.285 4.285 4.318 -0.033 RESID 47 (K): CA 57.665 57.665 56.200 1.465 RESID 47 (K): CB 32.792 32.792 33.132 -0.340 RESID 47 (K): H 8.738 8.738 8.502 0.236 RESID 48 (M): N 122.645 122.645 123.289 -0.644 RESID 48 (M): HA 5.195 5.195 4.507 0.688 RESID 48 (M): CA 54.747 54.747 55.776 -1.029 RESID 48 (M): CB 32.379 32.379 33.121 -0.742 RESID 48 (M): H 8.334 8.334 8.397 -0.063 RESID 49 (D): N 123.713 123.713 119.552 4.161 RESID 49 (D): HA 4.424 4.424 4.702 -0.278 RESID 49 (D): CA 56.610 56.610 55.600 1.010 RESID 49 (D): CB 41.034 41.034 41.801 -0.767 RESID 49 (D): H 8.575 8.575 8.509 0.066 RESID 50 (Q): N 117.540 117.540 118.704 -1.164 RESID 50 (Q): H 9.110 9.110 8.421 0.689 RESID 51 (H): HA 5.151 5.151 4.705 0.446 RESID 51 (H): CA 54.834 54.834 56.214 -1.380 RESID 51 (H): H 8.031 8.031 8.543 -0.512 RESID 52 (R): N 117.888 117.888 118.842 -0.954 RESID 52 (R): HA 5.237 5.237 4.521 0.716 RESID 52 (R): CA 55.055 55.055 54.551 0.504 RESID 52 (R): CB 33.054 33.054 32.693 0.361 RESID 52 (R): H 7.685 7.685 7.553 0.133 RESID 53 (G): N 108.573 108.573 105.613 2.960 RESID 53 (G): CA 45.708 45.708 45.146 0.562 RESID 53 (G): H 7.529 7.529 7.236 0.293 RESID 54 (F): N 113.146 113.146 115.683 -2.537 RESID 54 (F): HA 5.995 5.995 5.543 0.452 RESID 54 (F): CA 55.856 55.856 56.708 -0.852 RESID 54 (F): CB 44.363 44.363 41.629 2.734 RESID 54 (F): H 8.287 8.287 7.920 0.367 RESID 55 (L): N 119.389 119.389 120.388 -0.999 RESID 55 (L): HA 4.695 4.695 4.505 0.190 RESID 55 (L): CA 53.712 53.712 53.310 0.402 RESID 55 (L): CB 46.628 46.628 45.972 0.656 RESID 55 (L): H 9.452 9.452 8.696 0.756 RESID 56 (H): N 114.176 114.176 112.442 1.734 RESID 56 (H): HA 5.439 5.439 4.768 0.671 RESID 56 (H): CA 53.465 53.465 53.003 0.462 RESID 56 (H): CB 31.467 31.467 30.974 0.493 RESID 56 (H): H 7.709 7.709 7.378 0.331 RESID 57 (N): N 116.522 116.522 118.230 -1.708 RESID 57 (N): HA 4.415 4.415 4.326 0.089 RESID 57 (N): CA 54.184 54.184 54.668 -0.484 RESID 57 (N): CB 38.662 38.662 38.671 -0.009 RESID 57 (N): H 8.684 8.684 8.154 0.530 RESID 58 (Q): N 122.850 122.850 117.671 5.179 RESID 58 (Q): HA 4.389 4.389 4.320 0.069 RESID 58 (Q): CA 54.853 54.853 55.175 -0.322 RESID 58 (Q): CB 30.382 30.382 30.783 -0.401 RESID 58 (Q): H 9.099 9.099 7.877 1.222 RESID 59 (A): HA 4.300 4.300 4.082 0.218 RESID 59 (A): CA 52.504 52.504 53.018 -0.514 RESID 59 (A): CB 19.421 19.421 17.823 1.598 RESID 60 (K): N 119.998 119.998 124.484 -4.486 RESID 60 (K): HA 3.776 3.776 4.256 -0.480 RESID 60 (K): CA 56.301 56.301 55.871 0.430 RESID 60 (K): CB 32.816 32.816 34.332 -1.516 RESID 60 (K): H 8.344 8.344 8.216 0.128 RESID 61 (N): N 119.688 119.688 116.459 3.229 RESID 61 (N): HA 4.455 4.455 4.704 -0.249 RESID 61 (N): CA 52.904 52.904 53.064 -0.160 RESID 61 (N): CB 38.537 38.537 40.986 -2.449 RESID 61 (N): H 8.643 8.643 7.708 0.935 RESID 62 (L): N 124.761 124.761 120.653 4.108 RESID 62 (L): HA 3.934 3.934 4.201 -0.267 RESID 62 (L): CA 57.245 57.245 57.942 -0.697 RESID 62 (L): CB 40.943 40.943 41.023 -0.080 RESID 62 (L): H 8.873 8.873 8.985 -0.112 RESID 63 (L): N 120.312 120.312 121.906 -1.594 RESID 63 (L): HA 4.199 4.199 4.148 0.051 RESID 63 (L): CA 57.077 57.077 57.424 -0.347 RESID 63 (L): CB 41.257 41.257 42.145 -0.888 RESID 63 (L): H 8.145 8.145 7.647 0.498 RESID 64 (C): N 113.898 113.898 114.971 -1.073 RESID 64 (C): HA 4.171 4.171 4.618 -0.447 RESID 64 (C): CA 57.784 57.784 57.699 0.085 RESID 64 (C): CB 28.718 28.718 28.020 0.698 RESID 64 (C): H 7.376 7.376 8.407 -1.031 RESID 65 (G): N 108.894 108.894 110.521 -1.627 RESID 65 (G): CA 45.983 45.983 45.630 0.353 RESID 65 (G): H 7.789 7.789 8.056 -0.267 RESID 66 (F): N 118.711 118.711 119.540 -0.829 RESID 66 (F): HA 3.917 3.917 4.783 -0.866 RESID 66 (F): CA 55.940 55.940 56.585 -0.645 RESID 66 (F): CB 40.268 40.268 40.404 -0.136 RESID 66 (F): H 7.699 7.699 7.147 0.552 RESID 67 (Y): N 124.623 124.623 125.790 -1.167 RESID 67 (Y): HA 4.300 4.300 4.630 -0.330 RESID 67 (Y): CA 58.764 58.764 58.210 0.554 RESID 67 (Y): CB 38.153 38.153 40.077 -1.924 RESID 67 (Y): H 8.568 8.568 8.556 0.012 RESID 69 (R): N 121.427 121.427 123.436 -2.009 RESID 69 (R): CA 57.057 57.057 54.811 2.246 RESID 69 (R): CB 32.296 32.296 34.128 -1.832 RESID 69 (R): H 8.313 8.313 8.006 0.307 RESID 70 (H): N 128.351 128.351 121.944 6.407 RESID 70 (H): HA 4.782 4.782 4.738 0.044 RESID 70 (H): CA 56.716 56.716 56.620 0.096 RESID 70 (H): CB 31.776 31.776 31.994 -0.218 RESID 70 (H): H 9.182 9.182 8.828 0.354 RESID 71 (A): N 125.649 125.649 129.643 -3.994 RESID 71 (A): HA 3.357 3.357 3.884 -0.527 RESID 71 (A): CA 55.782 55.782 55.369 0.413 RESID 71 (A): CB 18.010 18.010 18.995 -0.985 RESID 71 (A): H 8.968 8.968 8.906 0.062 RESID 72 (E): N 119.941 119.941 118.610 1.331 RESID 72 (E): HA 2.977 2.977 3.675 -0.698 RESID 72 (E): CA 60.956 60.956 59.193 1.763 RESID 72 (E): CB 28.006 28.006 28.989 -0.983 RESID 72 (E): H 12.692 12.692 8.599 4.093 RESID 73 (L): N 114.882 114.882 120.577 -5.695 RESID 73 (L): HA 3.585 3.585 3.947 -0.362 RESID 73 (L): CA 56.661 56.661 58.532 -1.871 RESID 73 (L): CB 39.245 39.245 41.322 -2.077 RESID 73 (L): H 6.637 6.637 7.588 -0.951 RESID 74 (R): N 117.799 117.799 117.730 0.069 RESID 74 (R): CA 59.042 59.042 58.905 0.137 RESID 74 (R): CB 29.175 29.175 29.619 -0.444 RESID 74 (R): H 7.556 7.556 7.468 0.088 RESID 75 (F): N 119.783 119.783 120.255 -0.472 RESID 75 (F): HA 3.561 3.561 4.063 -0.502 RESID 75 (F): CA 61.674 61.674 60.296 1.378 RESID 75 (F): CB 38.038 38.038 38.504 -0.466 RESID 75 (F): H 8.233 8.233 7.538 0.695 RESID 76 (L): N 119.526 119.526 119.380 0.146 RESID 76 (L): HA 3.558 3.558 3.263 0.295 RESID 76 (L): CA 58.039 58.039 56.996 1.043 RESID 76 (L): CB 39.016 39.016 41.796 -2.780 RESID 76 (L): H 7.629 7.629 8.405 -0.776 RESID 77 (D): N 118.215 118.215 119.233 -1.018 RESID 77 (D): HA 4.158 4.158 4.422 -0.264 RESID 77 (D): CA 56.400 56.400 56.499 -0.099 RESID 77 (D): CB 40.368 40.368 41.323 -0.955 RESID 77 (D): H 8.190 8.190 8.039 0.151 RESID 78 (L): N 117.496 117.496 115.113 2.383 RESID 78 (L): HA 4.290 4.290 4.583 -0.293 RESID 78 (L): CA 54.985 54.985 54.717 0.268 RESID 78 (L): CB 42.401 42.401 41.474 0.927 RESID 78 (L): H 7.252 7.252 7.168 0.084 RESID 79 (V): N 120.915 120.915 123.428 -2.513 RESID 79 (V): HA 3.223 3.223 3.511 -0.288 RESID 79 (V): CA 68.528 68.528 68.129 0.399 RESID 79 (V): CB 29.120 29.120 29.290 -0.170 RESID 79 (V): H 7.179 7.179 7.130 0.049 RESID 80 (P): HA 3.975 3.975 4.366 -0.391 RESID 80 (P): CA 66.787 66.787 65.664 1.123 RESID 80 (P): CB 29.808 29.808 30.875 -1.067 RESID 81 (S): N 112.727 112.727 115.118 -2.391 RESID 81 (S): HA 4.314 4.314 4.326 -0.012 RESID 81 (S): CA 60.618 60.618 60.750 -0.132 RESID 81 (S): CB 63.450 63.450 62.575 0.875 RESID 81 (S): H 7.828 7.828 7.632 0.196 RESID 82 (L): N 120.918 120.918 119.763 1.155 RESID 82 (L): HA 3.874 3.874 4.444 -0.570 RESID 82 (L): CA 55.492 55.492 54.628 0.864 RESID 82 (L): CB 40.211 40.211 41.711 -1.500 RESID 82 (L): H 7.912 7.912 7.846 0.066 RESID 83 (Q): N 111.397 111.397 114.663 -3.266 RESID 83 (Q): HA 3.808 3.808 3.889 -0.081 RESID 83 (Q): CA 56.166 56.166 56.081 0.085 RESID 83 (Q): CB 26.668 26.668 25.800 0.868 RESID 83 (Q): H 7.458 7.458 7.458 -0.000 RESID 84 (L): N 118.520 118.520 119.936 -1.416 RESID 84 (L): HA 3.719 3.719 4.069 -0.350 RESID 84 (L): CA 54.742 54.742 56.405 -1.663 RESID 84 (L): CB 39.245 39.245 42.596 -3.351 RESID 84 (L): H 8.736 8.736 8.149 0.587 RESID 85 (D): N 126.187 126.187 121.696 4.491 RESID 85 (D): HA 4.883 4.883 5.099 -0.216 RESID 85 (D): CA 51.346 51.346 52.142 -0.795 RESID 85 (D): CB 42.948 42.948 41.718 1.230 RESID 85 (D): H 8.415 8.415 8.487 -0.072 RESID 86 (P): HA 3.928 3.928 3.542 0.386 RESID 86 (P): CA 63.638 63.638 64.011 -0.373 RESID 86 (P): CB 31.286 31.286 31.797 -0.511 RESID 87 (A): N 121.030 121.030 119.461 1.569 RESID 87 (A): HA 4.418 4.418 4.105 0.313 RESID 87 (A): CA 52.172 52.172 53.633 -1.461 RESID 87 (A): CB 19.348 19.348 19.012 0.336 RESID 87 (A): H 8.504 8.504 7.933 0.571 RESID 88 (Q): N 119.601 119.601 114.297 5.304 RESID 88 (Q): HA 4.522 4.522 4.487 0.035 RESID 88 (Q): CA 53.434 53.434 54.101 -0.667 RESID 88 (Q): CB 30.049 30.049 32.634 -2.585 RESID 88 (Q): H 8.125 8.125 7.622 0.503 RESID 89 (I): N 118.195 118.195 116.960 1.235 RESID 89 (I): HA 4.969 4.969 5.068 -0.099 RESID 89 (I): CA 59.541 59.541 60.146 -0.605 RESID 89 (I): CB 39.252 39.252 39.631 -0.379 RESID 89 (I): H 8.099 8.099 8.314 -0.215 RESID 90 (Y): N 122.421 122.421 122.295 0.126 RESID 90 (Y): HA 5.361 5.361 5.205 0.156 RESID 90 (Y): CA 56.040 56.040 57.178 -1.138 RESID 90 (Y): CB 42.826 42.826 44.171 -1.345 RESID 90 (Y): H 8.892 8.892 8.517 0.375 RESID 91 (R): N 121.043 121.043 120.991 0.052 RESID 91 (R): HA 5.243 5.243 5.003 0.240 RESID 91 (R): CA 54.535 54.535 55.977 -1.442 RESID 91 (R): CB 33.132 33.132 33.300 -0.168 RESID 91 (R): H 9.327 9.327 8.688 0.639 RESID 92 (V): N 132.287 132.287 129.514 2.773 RESID 92 (V): HA 4.924 4.924 5.157 -0.233 RESID 92 (V): CA 60.905 60.905 60.893 0.012 RESID 92 (V): CB 32.853 32.853 31.930 0.923 RESID 92 (V): H 9.668 9.668 8.783 0.885 RESID 93 (T): N 124.468 124.468 124.210 0.258 RESID 93 (T): HA 5.264 5.264 4.621 0.643 RESID 93 (T): CA 61.616 61.616 63.273 -1.657 RESID 93 (T): CB 70.082 70.082 69.439 0.643 RESID 93 (T): H 9.381 9.381 8.458 0.923 RESID 94 (W): N 124.491 124.491 128.289 -3.798 RESID 94 (W): HA 5.666 5.666 4.894 0.772 RESID 94 (W): CA 52.205 52.205 55.300 -3.095 RESID 94 (W): CB 33.668 33.668 31.002 2.666 RESID 94 (W): H 9.071 9.071 9.170 -0.099 RESID 95 (F): N 122.179 122.179 122.806 -0.627 RESID 95 (F): HA 5.670 5.670 5.027 0.643 RESID 95 (F): CA 56.774 56.774 57.268 -0.494 RESID 95 (F): CB 39.449 39.449 40.693 -1.244 RESID 95 (F): H 9.578 9.578 8.447 1.131 RESID 96 (I): N 125.072 125.072 122.380 2.692 RESID 96 (I): HA 5.973 5.973 5.045 0.928 RESID 96 (I): CA 58.427 58.427 60.086 -1.659 RESID 96 (I): CB 45.073 45.073 39.510 5.563 RESID 96 (I): H 9.816 9.816 8.736 1.080 RESID 97 (S): N 124.020 124.020 120.192 3.828 RESID 97 (S): HA 3.623 3.623 4.822 -1.199 RESID 97 (S): CA 61.750 61.750 60.609 1.141 RESID 97 (S): CB 63.711 63.711 63.751 -0.040 RESID 97 (S): H 9.156 9.156 8.448 0.708 RESID 98 (W): N 114.829 114.829 120.450 -5.621 RESID 98 (W): HA 5.339 5.339 5.129 0.210 RESID 98 (W): CA 54.671 54.671 56.788 -2.117 RESID 98 (W): CB 34.751 34.751 32.064 2.687 RESID 98 (W): H 6.619 6.619 7.857 -1.238 RESID 99 (S): N 115.444 115.444 118.420 -2.976 RESID 99 (S): CA 58.045 58.045 56.456 1.589 RESID 99 (S): CB 61.927 61.927 63.905 -1.978 RESID 99 (S): H 8.590 8.590 8.530 0.060 RESID 100 (P): CA 61.925 61.925 63.670 -1.745 RESID 100 (P): CB 34.796 34.796 32.269 2.527 RESID 101 (C): N 121.768 121.768 119.122 2.646 RESID 101 (C): CA 58.659 58.659 56.720 1.939 RESID 101 (C): CB 30.189 30.189 29.352 0.837 RESID 101 (C): H 8.686 8.686 8.102 0.584 RESID 102 (F): N 115.031 115.031 122.211 -7.180 RESID 102 (F): CA 58.960 58.960 58.274 0.686 RESID 102 (F): CB 40.157 40.157 39.173 0.984 RESID 102 (F): H 9.318 9.318 8.777 0.541 RESID 103 (S): N 119.552 119.552 121.326 -1.774 RESID 103 (S): HA 3.713 3.713 4.069 -0.356 RESID 103 (S): CA 63.368 63.368 61.228 2.140 RESID 103 (S): CB 60.539 60.539 63.217 -2.678 RESID 103 (S): H 10.858 10.858 9.077 1.781 RESID 104 (W): N 117.909 117.909 121.413 -3.504 RESID 104 (W): HA 3.776 3.776 4.666 -0.890 RESID 104 (W): CA 59.214 59.214 58.448 0.766 RESID 104 (W): CB 27.886 27.886 28.980 -1.095 RESID 104 (W): H 7.880 7.880 8.264 -0.384 RESID 105 (G): N 106.359 106.359 107.766 -1.407 RESID 105 (G): CA 46.081 46.081 47.409 -1.328 RESID 105 (G): H 7.468 7.468 9.062 -1.594 RESID 106 (C): N 120.359 120.359 119.954 0.405 RESID 106 (C): HA 3.859 3.859 4.308 -0.449 RESID 106 (C): CA 67.102 67.102 61.077 6.025 RESID 106 (C): CB 28.718 28.718 25.623 3.095 RESID 106 (C): H 7.366 7.366 7.627 -0.261 RESID 107 (A): N 119.725 119.725 125.168 -5.443 RESID 107 (A): HA 3.865 3.865 3.909 -0.044 RESID 107 (A): CA 56.934 56.934 55.396 1.538 RESID 107 (A): CB 18.443 18.443 18.118 0.325 RESID 107 (A): H 8.719 8.719 8.648 0.071 RESID 108 (G): N 103.829 103.829 106.903 -3.074 RESID 108 (G): CA 46.894 46.894 47.301 -0.407 RESID 108 (G): H 8.555 8.555 8.113 0.442 RESID 109 (E): N 123.162 123.162 122.209 0.953 RESID 109 (E): HA 4.266 4.266 4.106 0.160 RESID 109 (E): CA 59.292 59.292 59.389 -0.097 RESID 109 (E): CB 30.382 30.382 29.368 1.014 RESID 109 (E): H 8.023 8.023 7.704 0.319 RESID 110 (V): N 121.866 121.866 119.833 2.033 RESID 110 (V): HA 3.699 3.699 3.718 -0.019 RESID 110 (V): CA 67.043 67.043 66.362 0.681 RESID 110 (V): CB 31.006 31.006 31.225 -0.219 RESID 110 (V): H 8.942 8.942 8.583 0.359 RESID 111 (R): N 120.587 120.587 120.564 0.023 RESID 111 (R): HA 3.786 3.786 3.751 0.035 RESID 111 (R): CA 60.081 60.081 60.038 0.042 RESID 111 (R): CB 29.175 29.175 30.060 -0.885 RESID 111 (R): H 8.653 8.653 8.569 0.084 RESID 112 (A): N 120.687 120.687 121.597 -0.910 RESID 112 (A): HA 4.134 4.134 4.015 0.119 RESID 112 (A): CA 55.418 55.418 55.077 0.341 RESID 112 (A): CB 17.991 17.991 18.076 -0.085 RESID 112 (A): H 7.875 7.875 8.011 -0.136 RESID 113 (F): N 118.950 118.950 118.727 0.223 RESID 113 (F): HA 4.337 4.337 4.128 0.209 RESID 113 (F): CA 61.376 61.376 61.586 -0.210 RESID 113 (F): CB 39.387 39.387 39.323 0.064 RESID 113 (F): H 8.139 8.139 7.720 0.419 RESID 114 (L): N 120.595 120.595 121.209 -0.614 RESID 114 (L): HA 3.800 3.800 3.817 -0.017 RESID 114 (L): CA 57.133 57.133 58.137 -1.004 RESID 114 (L): CB 40.909 40.909 41.233 -0.324 RESID 114 (L): H 8.639 8.639 8.435 0.204 RESID 115 (Q): N 117.666 117.666 115.835 1.831 RESID 115 (Q): HA 4.023 4.023 3.952 0.071 RESID 115 (Q): CA 58.386 58.386 58.385 0.002 RESID 115 (Q): CB 28.538 28.538 28.555 -0.017 RESID 115 (Q): H 8.167 8.167 8.344 -0.177 RESID 116 (E): N 115.380 115.380 119.118 -3.738 RESID 116 (E): HA 4.322 4.322 4.264 0.058 RESID 116 (E): CA 57.062 57.062 57.316 -0.254 RESID 116 (E): CB 30.715 30.715 30.703 0.012 RESID 116 (E): H 7.448 7.448 7.619 -0.171 RESID 117 (N): N 119.831 119.831 117.447 2.384 RESID 117 (N): HA 5.065 5.065 5.026 0.039 RESID 117 (N): CA 52.185 52.185 51.805 0.380 RESID 117 (N): CB 38.246 38.246 38.117 0.129 RESID 117 (N): H 7.632 7.632 8.252 -0.620 RESID 118 (T): N 111.041 111.041 113.223 -2.182 RESID 118 (T): HA 4.317 4.317 3.978 0.339 RESID 118 (T): CA 64.081 64.081 64.570 -0.489 RESID 118 (T): CB 68.767 68.767 68.198 0.569 RESID 118 (T): H 8.054 8.054 7.640 0.414 RESID 119 (H): N 120.403 120.403 115.805 4.598 RESID 119 (H): HA 4.289 4.289 4.618 -0.329 RESID 119 (H): CA 56.601 56.601 55.036 1.565 RESID 119 (H): CB 30.320 30.320 28.493 1.827 RESID 119 (H): H 9.248 9.248 8.171 1.077 RESID 120 (V): N 120.001 120.001 112.494 7.507 RESID 120 (V): HA 4.526 4.526 5.075 -0.549 RESID 120 (V): CA 61.890 61.890 58.614 3.276 RESID 120 (V): CB 32.995 32.995 35.130 -2.135 RESID 120 (V): H 7.379 7.379 7.193 0.186 RESID 121 (R): N 125.312 125.312 123.288 2.024 RESID 121 (R): HA 4.810 4.810 4.505 0.305 RESID 121 (R): CA 53.067 53.067 54.283 -1.216 RESID 121 (R): CB 30.580 30.580 31.197 -0.617 RESID 121 (R): H 8.775 8.775 8.285 0.490 RESID 122 (L): N 125.483 125.483 126.682 -1.199 RESID 122 (L): HA 5.160 5.160 4.778 0.382 RESID 122 (L): CA 53.301 53.301 53.272 0.029 RESID 122 (L): CB 46.672 46.672 43.692 2.980 RESID 122 (L): H 9.345 9.345 8.724 0.621 RESID 123 (R): N 127.748 127.748 126.462 1.286 RESID 123 (R): HA 4.736 4.736 4.401 0.335 RESID 123 (R): CA 54.167 54.167 54.456 -0.289 RESID 123 (R): CB 32.812 32.812 32.481 0.331 RESID 123 (R): H 9.053 9.053 8.197 0.856 RESID 124 (I): N 123.665 123.665 123.903 -0.238 RESID 124 (I): HA 4.442 4.442 4.338 0.104 RESID 124 (I): CA 60.759 60.759 60.345 0.414 RESID 124 (I): CB 41.893 41.893 40.662 1.231 RESID 124 (I): H 9.019 9.019 8.541 0.478 RESID 125 (F): N 126.320 126.320 126.376 -0.056 RESID 125 (F): HA 5.165 5.165 5.418 -0.253 RESID 125 (F): CA 55.914 55.914 55.622 0.292 RESID 125 (F): CB 40.819 40.819 40.891 -0.072 RESID 125 (F): H 9.359 9.359 8.111 1.248 RESID 126 (A): N 124.526 124.526 127.728 -3.202 RESID 126 (A): HA 5.816 5.816 5.182 0.634 RESID 126 (A): CA 48.870 48.870 50.648 -1.778 RESID 126 (A): CB 20.334 20.334 19.178 1.156 RESID 126 (A): H 9.091 9.091 8.540 0.551 RESID 127 (A): N 126.272 126.272 129.219 -2.947 RESID 127 (A): HA 4.751 4.751 4.475 0.276 RESID 127 (A): CA 55.468 55.468 53.949 1.519 RESID 127 (A): CB 19.605 19.605 19.784 -0.179 RESID 127 (A): H 9.049 9.049 9.293 -0.244 RESID 128 (R): N 108.570 108.570 117.768 -9.198 RESID 128 (R): CA 54.414 54.414 54.841 -0.427 RESID 128 (R): CB 37.206 37.206 33.556 3.650 RESID 128 (R): H 6.741 6.741 7.979 -1.238 RESID 129 (I): N 121.285 121.285 122.251 -0.966 RESID 129 (I): HA 4.291 4.291 4.205 0.086 RESID 129 (I): CA 60.867 60.867 61.046 -0.179 RESID 129 (I): CB 38.829 38.829 38.508 0.321 RESID 129 (I): H 8.340 8.340 8.325 0.015 RESID 130 (Y): N 130.143 130.143 126.216 3.927 RESID 130 (Y): HA 5.335 5.335 4.418 0.917 RESID 130 (Y): CA 56.926 56.926 57.746 -0.820 RESID 130 (Y): CB 38.163 38.163 40.596 -2.433 RESID 130 (Y): H 8.870 8.870 8.428 0.442 RESID 131 (D): N 123.662 123.662 123.809 -0.147 RESID 131 (D): HA 3.667 3.667 5.038 -1.371 RESID 131 (D): CA 54.713 54.713 54.170 0.543 RESID 131 (D): CB 38.901 38.901 43.958 -5.057 RESID 131 (D): H 8.123 8.123 8.059 0.064 RESID 132 (Y): N 116.852 116.852 119.339 -2.487 RESID 132 (Y): HA 3.915 3.915 4.665 -0.750 RESID 132 (Y): CA 59.468 59.468 58.590 0.878 RESID 132 (Y): CB 39.037 39.037 39.378 -0.341 RESID 132 (Y): H 6.448 6.448 8.714 -2.266 RESID 133 (D): N 116.930 116.930 120.820 -3.890 RESID 133 (D): CA 50.165 50.165 52.236 -2.071 RESID 133 (D): CB 42.782 42.782 41.092 1.690 RESID 133 (D): H 7.005 7.005 7.850 -0.845 RESID 134 (P): HA 4.103 4.103 4.354 -0.251 RESID 134 (P): CA 63.701 63.701 64.490 -0.789 RESID 134 (P): CB 32.090 32.090 31.926 0.164 RESID 135 (L): N 120.252 120.252 118.326 1.926 RESID 135 (L): HA 4.698 4.698 3.907 0.791 RESID 135 (L): CA 54.381 54.381 56.823 -2.442 RESID 135 (L): CB 39.744 39.744 41.347 -1.603 RESID 135 (L): H 8.456 8.456 7.952 0.504 RESID 136 (Y): N 117.432 117.432 119.052 -1.620 RESID 136 (Y): HA 4.061 4.061 3.985 0.076 RESID 136 (Y): CA 61.058 61.058 60.105 0.953 RESID 136 (Y): CB 37.580 37.580 37.262 0.318 RESID 136 (Y): H 8.028 8.028 7.760 0.268 RESID 137 (K): N 122.000 122.000 119.211 2.789 RESID 137 (K): CA 60.299 60.299 59.175 1.124 RESID 137 (K): CB 30.798 30.798 31.589 -0.791 RESID 137 (K): H 7.503 7.503 7.612 -0.109 RESID 138 (E): N 121.833 121.833 118.699 3.134 RESID 138 (E): CA 59.841 59.841 59.103 0.738 RESID 138 (E): CB 27.469 27.469 29.402 -1.933 RESID 138 (E): H 8.752 8.752 7.807 0.945 RESID 139 (A): N 119.592 119.592 122.632 -3.040 RESID 139 (A): HA 3.846 3.846 4.101 -0.255 RESID 139 (A): CA 55.140 55.140 55.079 0.061 RESID 139 (A): CB 20.255 20.255 18.270 1.985 RESID 139 (A): H 7.682 7.682 7.529 0.153 RESID 140 (L): N 116.268 116.268 119.301 -3.033 RESID 140 (L): CA 58.193 58.193 57.769 0.424 RESID 140 (L): CB 41.095 41.095 41.974 -0.879 RESID 140 (L): H 7.175 7.175 7.890 -0.715 RESID 141 (Q): N 117.550 117.550 118.343 -0.793 RESID 141 (Q): HA 3.719 3.719 3.990 -0.271 RESID 141 (Q): CA 59.051 59.051 58.913 0.137 RESID 141 (Q): CB 27.594 27.594 28.808 -1.214 RESID 141 (Q): H 8.322 8.322 7.590 0.732 RESID 142 (M): N 118.520 118.520 119.318 -0.798 RESID 142 (M): HA 4.135 4.135 4.032 0.103 RESID 142 (M): CA 59.051 59.051 58.742 0.309 RESID 142 (M): CB 33.170 33.170 32.599 0.571 RESID 142 (M): H 8.241 8.241 8.083 0.158 RESID 143 (L): N 118.659 118.659 117.272 1.387 RESID 143 (L): HA 4.292 4.292 4.144 0.148 RESID 143 (L): CA 58.115 58.115 57.056 1.059 RESID 143 (L): CB 41.377 41.377 42.081 -0.705 RESID 143 (L): H 7.932 7.932 8.085 -0.153 RESID 144 (R): N 121.294 121.294 120.470 0.824 RESID 144 (R): HA 4.426 4.426 4.009 0.417 RESID 144 (R): CA 58.989 58.989 58.686 0.303 RESID 144 (R): CB 28.108 28.108 29.242 -1.134 RESID 144 (R): H 7.968 7.968 7.660 0.308 RESID 145 (D): N 122.553 122.553 118.439 4.114 RESID 145 (D): HA 4.429 4.429 4.571 -0.142 RESID 145 (D): CA 56.578 56.578 55.510 1.068 RESID 145 (D): CB 39.590 39.590 40.682 -1.092 RESID 145 (D): H 8.868 8.868 7.768 1.100 RESID 146 (A): N 120.102 120.102 120.336 -0.234 RESID 146 (A): HA 4.418 4.418 4.554 -0.136 RESID 146 (A): CA 52.034 52.034 52.157 -0.123 RESID 146 (A): CB 19.295 19.295 19.690 -0.395 RESID 146 (A): H 7.737 7.737 7.975 -0.238 RESID 147 (G): N 105.039 105.039 105.817 -0.778 RESID 147 (G): CA 44.864 44.864 44.739 0.125 RESID 147 (G): H 7.966 7.966 7.599 0.367 RESID 148 (A): N 124.181 124.181 124.120 0.061 RESID 148 (A): HA 4.689 4.689 4.681 0.008 RESID 148 (A): CA 51.459 51.459 51.235 0.224 RESID 148 (A): CB 18.479 18.479 20.139 -1.660 RESID 148 (A): H 8.051 8.051 7.426 0.625 RESID 149 (Q): N 122.185 122.185 121.644 0.541 RESID 149 (Q): HA 4.439 4.439 4.459 -0.020 RESID 149 (Q): CA 54.955 54.955 55.187 -0.232 RESID 149 (Q): CB 29.421 29.421 30.647 -1.226 RESID 149 (Q): H 7.953 7.953 7.920 0.033 RESID 150 (V): N 127.399 127.399 123.981 3.418 RESID 150 (V): HA 4.752 4.752 4.775 -0.023 RESID 150 (V): CA 61.439 61.439 60.874 0.565 RESID 150 (V): CB 33.178 33.178 33.211 -0.033 RESID 150 (V): H 8.658 8.658 8.230 0.428 RESID 151 (S): N 120.616 120.616 122.419 -1.803 RESID 151 (S): HA 5.179 5.179 4.796 0.383 RESID 151 (S): CA 56.981 56.981 55.717 1.264 RESID 151 (S): CB 66.538 66.538 66.134 0.404 RESID 151 (S): H 8.737 8.737 8.237 0.500 RESID 152 (I): N 123.180 123.180 123.658 -0.478 RESID 152 (I): HA 5.147 5.147 4.636 0.511 RESID 152 (I): CA 56.518 56.518 60.457 -3.939 RESID 152 (I): CB 37.080 37.080 38.657 -1.577 RESID 152 (I): H 8.672 8.672 8.625 0.047 RESID 153 (M): N 123.477 123.477 129.243 -5.766 RESID 153 (M): HA 3.886 3.886 4.302 -0.416 RESID 153 (M): CA 59.053 59.053 56.392 2.661 RESID 153 (M): CB 34.793 34.793 32.069 2.724 RESID 153 (M): H 8.314 8.314 8.214 0.100 RESID 154 (T): N 117.621 117.621 117.846 -0.225 RESID 154 (T): HA 4.951 4.951 4.507 0.444 RESID 154 (T): CA 60.436 60.436 60.844 -0.408 RESID 154 (T): CB 72.370 72.370 70.816 1.554 RESID 154 (T): H 9.630 9.630 7.666 1.964 RESID 155 (Y): N 121.751 121.751 123.487 -1.736 RESID 155 (Y): HA 4.099 4.099 4.105 -0.006 RESID 155 (Y): CA 64.439 64.439 61.282 3.158 RESID 155 (Y): CB 39.286 39.286 38.162 1.124 RESID 155 (Y): H 9.769 9.769 9.239 0.530 RESID 156 (D): N 115.555 115.555 117.785 -2.230 RESID 156 (D): HA 4.108 4.108 3.847 0.261 RESID 156 (D): CA 58.260 58.260 57.948 0.312 RESID 156 (D): CB 40.618 40.618 40.336 0.282 RESID 156 (D): H 8.230 8.230 8.358 -0.128 RESID 157 (E): N 117.678 117.678 119.253 -1.575 RESID 157 (E): HA 3.870 3.870 4.008 -0.138 RESID 157 (E): CA 60.507 60.507 59.223 1.284 RESID 157 (E): CB 31.048 31.048 29.252 1.796 RESID 157 (E): H 7.470 7.470 7.636 -0.166 RESID 158 (F): N 119.869 119.869 120.720 -0.851 RESID 158 (F): HA 3.829 3.829 3.921 -0.092 RESID 158 (F): CA 62.776 62.776 61.581 1.195 RESID 158 (F): CB 39.907 39.907 38.657 1.250 RESID 158 (F): H 8.077 8.077 8.297 -0.220 RESID 159 (K): N 118.859 118.859 119.223 -0.364 RESID 159 (K): HA 3.917 3.917 3.743 0.174 RESID 159 (K): CA 59.231 59.231 59.833 -0.602 RESID 159 (K): CB 31.963 31.963 32.373 -0.410 RESID 159 (K): H 8.273 8.273 7.572 0.701 RESID 160 (H): N 115.889 115.889 119.057 -3.168 RESID 160 (H): HA 4.159 4.159 4.215 -0.056 RESID 160 (H): CA 59.981 59.981 59.101 0.880 RESID 160 (H): CB 27.930 27.930 29.383 -1.453 RESID 160 (H): H 7.695 7.695 7.695 0.000 RESID 161 (C): N 118.188 118.188 117.799 0.389 RESID 161 (C): HA 3.789 3.789 3.042 0.747 RESID 161 (C): CA 63.794 63.794 63.064 0.730 RESID 161 (C): CB 27.886 27.886 26.433 1.453 RESID 161 (C): H 7.885 7.885 7.651 0.234 RESID 162 (W): N 122.741 122.741 121.719 1.022 RESID 162 (W): HA 3.764 3.764 3.477 0.287 RESID 162 (W): CA 59.717 59.717 59.489 0.228 RESID 162 (W): CB 28.593 28.593 28.840 -0.247 RESID 162 (W): H 8.040 8.040 7.880 0.160 RESID 163 (D): N 113.796 113.796 118.330 -4.534 RESID 163 (D): HA 4.126 4.126 3.868 0.258 RESID 163 (D): CA 56.929 56.929 55.906 1.023 RESID 163 (D): CB 40.535 40.535 40.291 0.244 RESID 163 (D): H 8.319 8.319 8.051 0.268 RESID 164 (T): N 112.008 112.008 113.963 -1.955 RESID 164 (T): HA 3.803 3.803 4.046 -0.243 RESID 164 (T): CA 65.164 65.164 64.637 0.527 RESID 164 (T): CB 70.171 70.171 69.156 1.015 RESID 164 (T): H 7.494 7.494 7.719 -0.225 RESID 165 (F): N 115.079 115.079 118.217 -3.138 RESID 165 (F): HA 4.535 4.535 4.469 0.066 RESID 165 (F): CA 57.969 57.969 57.661 0.308 RESID 165 (F): CB 40.368 40.368 40.434 -0.067 RESID 165 (F): H 8.235 8.235 7.298 0.936 RESID 166 (V): N 118.432 118.432 118.181 0.251 RESID 166 (V): HA 4.025 4.025 4.163 -0.138 RESID 166 (V): CA 61.001 61.001 59.981 1.020 RESID 166 (V): CB 31.355 31.355 34.714 -3.358 RESID 166 (V): H 6.838 6.838 7.113 -0.275 RESID 167 (D): N 126.263 126.263 123.989 2.274 RESID 167 (D): HA 3.848 3.848 4.421 -0.573 RESID 167 (D): CA 51.630 51.630 54.166 -2.536 RESID 167 (D): CB 38.080 38.080 40.174 -2.094 RESID 167 (D): H 8.498 8.498 7.981 0.517 RESID 168 (H): N 119.890 119.890 117.845 2.045 RESID 168 (H): HA 4.346 4.346 4.249 0.097 RESID 168 (H): CA 56.575 56.575 58.419 -1.844 RESID 168 (H): CB 32.462 32.462 30.161 2.301 RESID 168 (H): H 6.977 6.977 7.313 -0.336 RESID 169 (Q): N 119.254 119.254 115.626 3.628 RESID 169 (Q): HA 3.723 3.723 4.057 -0.334 RESID 169 (Q): CA 56.770 56.770 56.605 0.165 RESID 169 (Q): CB 26.521 26.521 27.420 -0.899 RESID 169 (Q): H 9.126 9.126 8.894 0.232 RESID 170 (G): N 111.911 111.911 101.511 10.400 RESID 170 (G): CA 44.824 44.824 44.321 0.503 RESID 170 (G): H 11.556 11.556 5.289 6.267 RESID 171 (C): N 123.390 123.390 121.358 2.032 RESID 171 (C): HA 4.716 4.716 4.920 -0.204 RESID 171 (C): CA 57.785 57.785 55.879 1.906 RESID 171 (C): CB 27.904 27.904 28.986 -1.082 RESID 171 (C): H 8.044 8.044 6.866 1.178 RESID 172 (P): HA 4.618 4.618 4.480 0.138 RESID 172 (P): CA 61.858 61.858 63.133 -1.275 RESID 172 (P): CB 32.529 32.529 32.244 0.285 RESID 173 (F): N 121.101 121.101 119.488 1.613 RESID 173 (F): HA 2.656 2.656 2.983 -0.327 RESID 173 (F): CA 57.541 57.541 58.240 -0.699 RESID 173 (F): CB 38.746 38.746 39.594 -0.849 RESID 173 (F): H 8.842 8.842 8.286 0.556 RESID 174 (Q): N 129.493 129.493 125.682 3.811 RESID 174 (Q): HA 4.317 4.317 4.117 0.200 RESID 174 (Q): CA 50.795 50.795 51.199 -0.404 RESID 174 (Q): CB 29.097 29.097 27.874 1.223 RESID 174 (Q): H 7.250 7.250 7.016 0.234 RESID 175 (P): HA 2.914 2.914 3.346 -0.432 RESID 175 (P): CA 62.423 62.423 62.450 -0.027 RESID 176 (W): N 118.133 118.133 120.650 -2.517 RESID 176 (W): HA 4.633 4.633 4.762 -0.129 RESID 176 (W): CA 55.162 55.162 54.641 0.521 RESID 176 (W): CB 28.889 28.889 30.110 -1.220 RESID 176 (W): H 5.591 5.591 6.865 -1.274 RESID 177 (D): N 121.814 121.814 125.333 -3.519 RESID 177 (D): HA 4.397 4.397 4.241 0.156 RESID 177 (D): CA 56.172 56.172 56.568 -0.396 RESID 177 (D): CB 40.675 40.675 40.349 0.326 RESID 177 (D): H 8.848 8.848 8.966 -0.118 RESID 178 (G): N 111.875 111.875 112.738 -0.863 RESID 178 (G): CA 45.666 45.666 44.907 0.759 RESID 178 (G): H 8.987 8.987 7.790 1.197 RESID 179 (L): N 121.470 121.470 123.100 -1.630 RESID 179 (L): HA 4.488 4.488 4.248 0.240 RESID 179 (L): CA 60.782 60.782 58.929 1.853 RESID 179 (L): CB 42.229 42.229 41.818 0.411 RESID 179 (L): H 7.148 7.148 8.619 -1.471 RESID 180 (D): N 119.476 119.476 117.764 1.712 RESID 180 (D): HA 4.492 4.492 4.147 0.345 RESID 180 (D): CA 57.939 57.939 57.703 0.236 RESID 180 (D): CB 40.713 40.713 39.685 1.028 RESID 180 (D): H 8.874 8.874 8.677 0.197 RESID 181 (E): N 122.379 122.379 119.738 2.641 RESID 181 (E): HA 4.012 4.012 3.955 0.057 RESID 181 (E): CA 59.969 59.969 59.236 0.733 RESID 181 (E): CB 28.926 28.926 29.541 -0.615 RESID 181 (E): H 8.712 8.712 7.753 0.959 RESID 182 (H): N 118.572 118.572 118.208 0.364 RESID 182 (H): HA 4.754 4.754 4.330 0.424 RESID 182 (H): CA 59.029 59.029 58.839 0.190 RESID 182 (H): CB 28.848 28.848 29.420 -0.572 RESID 182 (H): H 8.854 8.854 8.026 0.828 RESID 183 (S): N 116.329 116.329 114.203 2.126 RESID 183 (S): HA 4.554 4.554 4.280 0.274 RESID 183 (S): CA 63.604 63.604 61.998 1.606 RESID 183 (S): CB 65.216 65.216 62.702 2.514 RESID 183 (S): H 8.665 8.665 8.691 -0.026 RESID 184 (Q): N 122.215 122.215 121.909 0.306 RESID 184 (Q): HA 4.247 4.247 4.120 0.127 RESID 184 (Q): CA 58.960 58.960 58.832 0.128 RESID 184 (Q): CB 28.935 28.935 28.673 0.262 RESID 184 (Q): H 8.714 8.714 7.849 0.865 RESID 185 (A): N 124.432 124.432 123.255 1.177 RESID 185 (A): HA 4.284 4.284 4.057 0.227 RESID 185 (A): CA 55.469 55.469 55.181 0.288 RESID 185 (A): CB 18.374 18.374 18.163 0.211 RESID 185 (A): H 8.258 8.258 7.767 0.491 RESID 186 (L): N 119.941 119.941 118.265 1.676 RESID 186 (L): HA 4.212 4.212 3.904 0.308 RESID 186 (L): CA 58.216 58.216 57.808 0.408 RESID 186 (L): CB 42.764 42.764 41.438 1.326 RESID 186 (L): H 8.953 8.953 7.836 1.117 RESID 187 (S): N 116.987 116.987 114.355 2.632 RESID 187 (S): HA 4.039 4.039 4.121 -0.082 RESID 187 (S): CA 63.302 63.302 61.498 1.804 RESID 187 (S): CB 62.760 62.760 61.972 0.788 RESID 187 (S): H 8.935 8.935 8.567 0.368 RESID 188 (G): N 110.215 110.215 109.597 0.618 RESID 188 (G): CA 47.154 47.154 46.511 0.643 RESID 188 (G): H 8.228 8.228 8.226 0.002 RESID 189 (R): N 122.994 122.994 122.689 0.305 RESID 189 (R): HA 4.237 4.237 4.121 0.116 RESID 189 (R): CA 59.559 59.559 58.344 1.215 RESID 189 (R): CB 30.395 30.395 29.499 0.896 RESID 189 (R): H 7.838 7.838 7.850 -0.012 RESID 190 (L): N 119.765 119.765 120.926 -1.161 RESID 190 (L): HA 4.238 4.238 4.188 0.050 RESID 190 (L): CA 58.219 58.219 57.810 0.409 RESID 190 (L): CB 41.242 41.242 41.907 -0.665 RESID 190 (L): H 8.791 8.791 7.920 0.871 RESID 191 (R): N 118.427 118.427 117.717 0.710 RESID 191 (R): HA 4.043 4.043 3.974 0.069 RESID 191 (R): CA 59.782 59.782 59.206 0.576 RESID 191 (R): CB 30.191 30.191 30.065 0.126 RESID 191 (R): H 8.305 8.305 7.974 0.331 RESID 192 (A): N 119.414 119.414 121.218 -1.804 RESID 192 (A): HA 4.217 4.217 4.345 -0.128 RESID 192 (A): CA 54.716 54.716 53.839 0.877 RESID 192 (A): CB 18.165 18.165 18.864 -0.699 RESID 192 (A): H 7.414 7.414 7.445 -0.031 RESID 193 (I): N 118.949 118.949 120.252 -1.303 RESID 193 (I): HA 3.770 3.770 3.790 -0.020 RESID 193 (I): CA 64.838 64.838 64.204 0.634 RESID 193 (I): CB 39.446 39.446 38.403 1.043 RESID 193 (I): H 7.896 7.896 8.345 -0.449 RESID 194 (L): N 116.435 116.435 117.021 -0.586 RESID 194 (L): HA 4.273 4.273 4.346 -0.073 RESID 194 (L): CA 55.713 55.713 54.484 1.229 RESID 194 (L): CB 40.471 40.471 42.269 -1.798 RESID 194 (L): H 8.296 8.296 7.645 0.651 RESID 195 (Q): N 118.580 118.580 117.905 0.675 RESID 195 (Q): HA 4.335 4.335 4.038 0.297 RESID 195 (Q): CA 56.417 56.417 56.667 -0.250 RESID 195 (Q): CB 28.598 28.598 27.094 1.504 RESID 195 (Q): H 7.921 7.921 8.177 -0.256 RESID 196 (N): N 118.941 118.941 121.837 -2.896 RESID 196 (N): HA 4.702 4.702 4.668 0.034 RESID 196 (N): CA 53.450 53.450 53.019 0.431 RESID 196 (N): CB 38.825 38.825 39.257 -0.432 RESID 196 (N): H 8.078 8.078 8.507 -0.429 RESID 197 (Q): N 120.984 120.984 120.413 0.571 RESID 197 (Q): HA 4.356 4.356 4.377 -0.021 RESID 197 (Q): CA 56.166 56.166 56.179 -0.013 RESID 197 (Q): CB 29.496 29.496 29.811 -0.315 RESID 197 (Q): H 8.526 8.526 8.313 0.213 RESID 198 (G): N 109.565 109.565 114.318 -4.753 RESID 198 (G): CA 45.384 45.384 45.322 0.062 RESID 198 (G): H 8.467 8.467 8.992 -0.524 N HA C CA CB H RESID 3 (A): 3.378 0.106 ----- -0.652 0.159 0.399 RESID 4 (S): 4.093 0.190 ----- -1.198 -0.004 0.619 RESID 5 (P): ----- 0.067 ----- -0.544 0.191 ----- RESID 6 (A): -1.640 -0.073 ----- -0.131 -0.121 0.312 RESID 7 (S): -3.934 0.022 ----- -0.456 0.019 -0.226 RESID 8 (G): 1.640 ----- ----- 0.776 ----- 0.001 RESID 9 (P): ----- 0.150 ----- 0.295 0.392 ----- RESID 10 (R): -6.703 -0.217 ----- 1.472 0.342 0.035 RESID 11 (H): ----- 0.681 ----- -1.274 0.712 ----- RESID 12 (L): 0.649 ----- ----- 0.884 1.848 0.322 RESID 13 (M): 3.368 -0.222 ----- -0.808 1.685 1.279 RESID 14 (D): 6.821 -0.510 ----- -0.344 2.003 0.128 RESID 15 (P): ----- -0.244 ----- 0.197 -0.050 ----- RESID 16 (H): 0.382 -0.143 ----- -0.148 0.906 0.890 RESID 17 (I): 1.748 -0.179 ----- -1.283 -0.729 -0.202 RESID 18 (F): 0.518 -0.133 ----- 1.154 0.595 -0.704 RESID 19 (T): -0.101 -0.642 ----- 0.357 -0.069 0.706 RESID 20 (S): -3.199 -0.161 ----- -1.097 0.381 -0.580 RESID 21 (N): -3.579 0.093 ----- 1.698 3.983 -0.309 RESID 22 (F): 0.061 -0.302 ----- -0.985 -1.096 0.547 RESID 23 (N): -5.118 0.163 ----- 0.503 -1.453 -1.318 RESID 24 (N): -0.836 0.180 ----- -0.562 -0.019 -0.656 RESID 25 (G): -5.353 ----- ----- 0.362 ----- 0.358 RESID 26 (I): 2.707 -0.576 ----- 2.264 0.803 -0.870 RESID 27 (G): 5.339 ----- ----- 0.780 ----- 0.433 RESID 28 (R): -1.626 ----- ----- -0.844 ----- -1.775 RESID 29 (H): ----- ----- ----- 0.838 -0.394 0.712 RESID 30 (K): -2.173 0.137 ----- 0.996 1.721 -0.194 RESID 31 (T): 6.708 0.389 ----- 0.195 ----- 1.336 RESID 32 (Y): 3.605 -0.075 ----- 0.252 1.648 -0.545 RESID 33 (L): 2.314 -0.380 ----- 1.526 1.468 0.401 RESID 34 (C): 0.492 0.178 ----- 0.512 -0.098 1.118 RESID 35 (Y): -0.981 0.859 ----- -0.022 2.556 0.551 RESID 36 (E): -6.625 0.451 ----- 0.999 -0.237 0.514 RESID 37 (V): -1.240 0.369 ----- 0.416 0.260 0.540 RESID 38 (E): -1.368 0.043 ----- -0.577 1.940 0.613 RESID 39 (R): -0.632 1.230 ----- -0.255 0.985 0.919 RESID 40 (L): -1.395 0.170 ----- -0.200 -2.019 0.883 RESID 41 (D): 1.418 -0.037 ----- -0.114 -1.158 0.310 RESID 42 (N): 0.628 0.093 ----- 0.715 0.127 0.047 RESID 43 (G): 3.682 ----- ----- 0.016 ----- 0.265 RESID 44 (T): -3.264 0.087 ----- -0.310 2.149 0.254 RESID 45 (S): -3.627 -0.076 ----- 0.461 1.209 -0.147 RESID 46 (V): 2.482 -0.223 ----- 0.963 0.939 0.501 RESID 47 (K): -0.637 -0.033 ----- 1.465 -0.340 0.236 RESID 48 (M): -0.644 0.688 ----- -1.029 -0.742 -0.063 RESID 49 (D): 4.161 -0.278 ----- 1.010 -0.767 0.066 RESID 50 (Q): -1.164 ----- ----- ----- ----- 0.689 RESID 51 (H): ----- 0.446 ----- -1.380 ----- -0.512 RESID 52 (R): -0.954 0.716 ----- 0.504 0.361 0.133 RESID 53 (G): 2.960 ----- ----- 0.562 ----- 0.293 RESID 54 (F): -2.537 0.452 ----- -0.852 2.734 0.367 RESID 55 (L): -0.999 0.190 ----- 0.402 0.656 0.756 RESID 56 (H): 1.734 0.671 ----- 0.462 0.493 0.331 RESID 57 (N): -1.708 0.089 ----- -0.484 -0.009 0.530 RESID 58 (Q): 5.179 0.069 ----- -0.322 -0.401 1.222 RESID 59 (A): ----- 0.218 ----- -0.514 1.598 ----- RESID 60 (K): -4.486 -0.480 ----- 0.430 -1.516 0.128 RESID 61 (N): 3.229 -0.249 ----- -0.160 -2.449 0.935 RESID 62 (L): 4.108 -0.267 ----- -0.697 -0.080 -0.112 RESID 63 (L): -1.594 0.051 ----- -0.347 -0.888 0.498 RESID 64 (C): -1.073 -0.447 ----- 0.085 0.698 -1.031 RESID 65 (G): -1.627 ----- ----- 0.353 ----- -0.267 RESID 66 (F): -0.829 -0.866 ----- -0.645 -0.136 0.552 RESID 67 (Y): -1.167 -0.330 ----- 0.554 -1.924 0.012 RESID 69 (R): -2.009 ----- ----- 2.246 -1.832 0.307 RESID 70 (H): 6.407 0.044 ----- 0.096 -0.218 0.354 RESID 71 (A): -3.994 -0.527 ----- 0.413 -0.985 0.062 RESID 72 (E): 1.331 -0.698 ----- 1.763 -0.983 4.093 RESID 73 (L): -5.695 -0.362 ----- -1.871 -2.077 -0.951 RESID 74 (R): 0.069 ----- ----- 0.137 -0.444 0.088 RESID 75 (F): -0.472 -0.502 ----- 1.378 -0.466 0.695 RESID 76 (L): 0.146 0.295 ----- 1.043 -2.780 -0.776 RESID 77 (D): -1.018 -0.264 ----- -0.099 -0.955 0.151 RESID 78 (L): 2.383 -0.293 ----- 0.268 0.927 0.084 RESID 79 (V): -2.513 -0.288 ----- 0.399 -0.170 0.049 RESID 80 (P): ----- -0.391 ----- 1.123 -1.067 ----- RESID 81 (S): -2.391 -0.012 ----- -0.132 0.875 0.196 RESID 82 (L): 1.155 -0.570 ----- 0.864 -1.500 0.066 RESID 83 (Q): -3.266 -0.081 ----- 0.085 0.868 -0.000 RESID 84 (L): -1.416 -0.350 ----- -1.663 -3.351 0.587 RESID 85 (D): 4.491 -0.216 ----- -0.795 1.230 -0.072 RESID 86 (P): ----- 0.386 ----- -0.373 -0.511 ----- RESID 87 (A): 1.569 0.313 ----- -1.461 0.336 0.571 RESID 88 (Q): 5.304 0.035 ----- -0.667 -2.585 0.503 RESID 89 (I): 1.235 -0.099 ----- -0.605 -0.379 -0.215 RESID 90 (Y): 0.126 0.156 ----- -1.138 -1.345 0.375 RESID 91 (R): 0.052 0.240 ----- -1.442 -0.168 0.639 RESID 92 (V): 2.773 -0.233 ----- 0.012 0.923 0.885 RESID 93 (T): 0.258 0.643 ----- -1.657 0.643 0.923 RESID 94 (W): -3.798 0.772 ----- -3.095 2.666 -0.099 RESID 95 (F): -0.627 0.643 ----- -0.494 -1.244 1.131 RESID 96 (I): 2.692 0.928 ----- -1.659 5.563 1.080 RESID 97 (S): 3.828 -1.199 ----- 1.141 -0.040 0.708 RESID 98 (W): -5.621 0.210 ----- -2.117 2.687 -1.238 RESID 99 (S): -2.976 ----- ----- 1.589 -1.978 0.060 RESID 100 (P): ----- ----- ----- -1.745 2.527 ----- RESID 101 (C): 2.646 ----- ----- 1.939 0.837 0.584 RESID 102 (F): -7.180 ----- ----- 0.686 0.984 0.541 RESID 103 (S): -1.774 -0.356 ----- 2.140 -2.678 1.781 RESID 104 (W): -3.504 -0.890 ----- 0.766 -1.095 -0.384 RESID 105 (G): -1.407 ----- ----- -1.328 ----- -1.594 RESID 106 (C): 0.405 -0.449 ----- 6.025 3.095 -0.261 RESID 107 (A): -5.443 -0.044 ----- 1.538 0.325 0.071 RESID 108 (G): -3.074 ----- ----- -0.407 ----- 0.442 RESID 109 (E): 0.953 0.160 ----- -0.097 1.014 0.319 RESID 110 (V): 2.033 -0.019 ----- 0.681 -0.219 0.359 RESID 111 (R): 0.023 0.035 ----- 0.042 -0.885 0.084 RESID 112 (A): -0.910 0.119 ----- 0.341 -0.085 -0.136 RESID 113 (F): 0.223 0.209 ----- -0.210 0.064 0.419 RESID 114 (L): -0.614 -0.017 ----- -1.004 -0.324 0.204 RESID 115 (Q): 1.831 0.071 ----- 0.002 -0.017 -0.177 RESID 116 (E): -3.738 0.058 ----- -0.254 0.012 -0.171 RESID 117 (N): 2.384 0.039 ----- 0.380 0.129 -0.620 RESID 118 (T): -2.182 0.339 ----- -0.489 0.569 0.414 RESID 119 (H): 4.598 -0.329 ----- 1.565 1.827 1.077 RESID 120 (V): 7.507 -0.549 ----- 3.276 -2.135 0.186 RESID 121 (R): 2.024 0.305 ----- -1.216 -0.617 0.490 RESID 122 (L): -1.199 0.382 ----- 0.029 2.980 0.621 RESID 123 (R): 1.286 0.335 ----- -0.289 0.331 0.856 RESID 124 (I): -0.238 0.104 ----- 0.414 1.231 0.478 RESID 125 (F): -0.056 -0.253 ----- 0.292 -0.072 1.248 RESID 126 (A): -3.202 0.634 ----- -1.778 1.156 0.551 RESID 127 (A): -2.947 0.276 ----- 1.519 -0.179 -0.244 RESID 128 (R): -9.198 ----- ----- -0.427 3.650 -1.238 RESID 129 (I): -0.966 0.086 ----- -0.179 0.321 0.015 RESID 130 (Y): 3.927 0.917 ----- -0.820 -2.433 0.442 RESID 131 (D): -0.147 -1.371 ----- 0.543 -5.057 0.064 RESID 132 (Y): -2.487 -0.750 ----- 0.878 -0.341 -2.266 RESID 133 (D): -3.890 ----- ----- -2.071 1.690 -0.845 RESID 134 (P): ----- -0.251 ----- -0.789 0.164 ----- RESID 135 (L): 1.926 0.791 ----- -2.442 -1.603 0.504 RESID 136 (Y): -1.620 0.076 ----- 0.953 0.318 0.268 RESID 137 (K): 2.789 ----- ----- 1.124 -0.791 -0.109 RESID 138 (E): 3.134 ----- ----- 0.738 -1.933 0.945 RESID 139 (A): -3.040 -0.255 ----- 0.061 1.985 0.153 RESID 140 (L): -3.033 ----- ----- 0.424 -0.879 -0.715 RESID 141 (Q): -0.793 -0.271 ----- 0.137 -1.214 0.732 RESID 142 (M): -0.798 0.103 ----- 0.309 0.571 0.158 RESID 143 (L): 1.387 0.148 ----- 1.059 -0.705 -0.153 RESID 144 (R): 0.824 0.417 ----- 0.303 -1.134 0.308 RESID 145 (D): 4.114 -0.142 ----- 1.068 -1.092 1.100 RESID 146 (A): -0.234 -0.136 ----- -0.123 -0.395 -0.238 RESID 147 (G): -0.778 ----- ----- 0.125 ----- 0.367 RESID 148 (A): 0.061 0.008 ----- 0.224 -1.660 0.625 RESID 149 (Q): 0.541 -0.020 ----- -0.232 -1.226 0.033 RESID 150 (V): 3.418 -0.023 ----- 0.565 -0.033 0.428 RESID 151 (S): -1.803 0.383 ----- 1.264 0.404 0.500 RESID 152 (I): -0.478 0.511 ----- -3.939 -1.577 0.047 RESID 153 (M): -5.766 -0.416 ----- 2.661 2.724 0.100 RESID 154 (T): -0.225 0.444 ----- -0.408 1.554 1.964 RESID 155 (Y): -1.736 -0.006 ----- 3.158 1.124 0.530 RESID 156 (D): -2.230 0.261 ----- 0.312 0.282 -0.128 RESID 157 (E): -1.575 -0.138 ----- 1.284 1.796 -0.166 RESID 158 (F): -0.851 -0.092 ----- 1.195 1.250 -0.220 RESID 159 (K): -0.364 0.174 ----- -0.602 -0.410 0.701 RESID 160 (H): -3.168 -0.056 ----- 0.880 -1.453 0.000 RESID 161 (C): 0.389 0.747 ----- 0.730 1.453 0.234 RESID 162 (W): 1.022 0.287 ----- 0.228 -0.247 0.160 RESID 163 (D): -4.534 0.258 ----- 1.023 0.244 0.268 RESID 164 (T): -1.955 -0.243 ----- 0.527 1.015 -0.225 RESID 165 (F): -3.138 0.066 ----- 0.308 -0.067 0.936 RESID 166 (V): 0.251 -0.138 ----- 1.020 -3.358 -0.275 RESID 167 (D): 2.274 -0.573 ----- -2.536 -2.094 0.517 RESID 168 (H): 2.045 0.097 ----- -1.844 2.301 -0.336 RESID 169 (Q): 3.628 -0.334 ----- 0.165 -0.899 0.232 RESID 170 (G): 10.400 ----- ----- 0.503 ----- 6.267 RESID 171 (C): 2.032 -0.204 ----- 1.906 -1.082 1.178 RESID 172 (P): ----- 0.138 ----- -1.275 0.285 ----- RESID 173 (F): 1.613 -0.327 ----- -0.699 -0.849 0.556 RESID 174 (Q): 3.811 0.200 ----- -0.404 1.223 0.234 RESID 175 (P): ----- -0.432 ----- -0.027 ----- ----- RESID 176 (W): -2.517 -0.129 ----- 0.521 -1.220 -1.274 RESID 177 (D): -3.519 0.156 ----- -0.396 0.326 -0.118 RESID 178 (G): -0.863 ----- ----- 0.759 ----- 1.197 RESID 179 (L): -1.630 0.240 ----- 1.853 0.411 -1.471 RESID 180 (D): 1.712 0.345 ----- 0.236 1.028 0.197 RESID 181 (E): 2.641 0.057 ----- 0.733 -0.615 0.959 RESID 182 (H): 0.364 0.424 ----- 0.190 -0.572 0.828 RESID 183 (S): 2.126 0.274 ----- 1.606 2.514 -0.026 RESID 184 (Q): 0.306 0.127 ----- 0.128 0.262 0.865 RESID 185 (A): 1.177 0.227 ----- 0.288 0.211 0.491 RESID 186 (L): 1.676 0.308 ----- 0.408 1.326 1.117 RESID 187 (S): 2.632 -0.082 ----- 1.804 0.788 0.368 RESID 188 (G): 0.618 ----- ----- 0.643 ----- 0.002 RESID 189 (R): 0.305 0.116 ----- 1.215 0.896 -0.012 RESID 190 (L): -1.161 0.050 ----- 0.409 -0.665 0.871 RESID 191 (R): 0.710 0.069 ----- 0.576 0.126 0.331 RESID 192 (A): -1.804 -0.128 ----- 0.877 -0.699 -0.031 RESID 193 (I): -1.303 -0.020 ----- 0.634 1.043 -0.449 RESID 194 (L): -0.586 -0.073 ----- 1.229 -1.798 0.651 RESID 195 (Q): 0.675 0.297 ----- -0.250 1.504 -0.256 RESID 196 (N): -2.896 0.034 ----- 0.431 -0.432 -0.429 RESID 197 (Q): 0.571 -0.021 ----- -0.013 -0.315 0.213 RESID 198 (G): -4.753 ----- ----- 0.062 ----- -0.524 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 182 Average Difference: 0.130 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 193 Average Difference: -0.055 +/- 0.387 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: 1.156 ppm Count: 195 Average Difference: -0.170 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 178 Average Difference: -0.090 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.857 ppm Count: 184 Average Difference: -0.254 +/- 0.820 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.521 -0.147 RESID 2 (E): CA 56.348 56.348 56.665 -0.317 RESID 2 (E): CB 30.453 30.453 29.702 0.751 RESID 3 (A): N 125.932 125.932 127.476 -1.544 RESID 3 (A): HA 4.350 4.350 4.371 -0.021 RESID 3 (A): CA 52.407 52.407 51.974 0.433 RESID 3 (A): CB 19.580 19.580 19.540 0.040 RESID 3 (A): H 8.526 8.526 8.606 -0.080 RESID 4 (S): N 116.729 116.729 117.172 -0.443 RESID 4 (S): HA 4.766 4.766 4.626 0.140 RESID 4 (S): CA 56.283 56.283 57.307 -1.024 RESID 4 (S): CB 63.278 63.278 64.078 -0.800 RESID 4 (S): H 8.397 8.397 8.216 0.181 RESID 5 (P): HA 4.446 4.446 4.433 0.013 RESID 5 (P): CA 63.306 63.306 63.527 -0.221 RESID 5 (P): CB 32.097 32.097 31.919 0.178 RESID 6 (A): N 124.236 124.236 124.562 -0.326 RESID 6 (A): HA 4.333 4.333 4.387 -0.054 RESID 6 (A): CA 52.563 52.563 52.255 0.308 RESID 6 (A): CB 19.334 19.334 19.581 -0.247 RESID 6 (A): H 8.411 8.411 7.917 0.494 RESID 7 (S): N 114.497 114.497 120.191 -5.694 RESID 7 (S): HA 4.475 4.475 4.425 0.050 RESID 7 (S): CA 58.258 58.258 58.341 -0.083 RESID 7 (S): CB 64.174 64.174 63.776 0.398 RESID 7 (S): H 8.195 8.195 8.404 -0.209 RESID 8 (G): N 110.497 110.497 112.754 -2.257 RESID 8 (G): CA 44.846 44.846 44.783 0.063 RESID 8 (G): H 8.226 8.226 8.409 -0.183 RESID 9 (P): HA 4.449 4.449 4.284 0.165 RESID 9 (P): CA 63.434 63.434 63.138 0.296 RESID 9 (P): CB 32.193 32.193 31.894 0.299 RESID 10 (R): N 120.534 120.534 123.863 -3.329 RESID 10 (R): HA 4.341 4.341 4.423 -0.082 RESID 10 (R): CA 56.016 56.016 55.631 0.385 RESID 10 (R): CB 30.809 30.809 31.159 -0.350 RESID 10 (R): H 8.469 8.469 8.333 0.136 RESID 11 (H): HA 4.825 4.825 4.719 0.106 RESID 11 (H): CA 55.461 55.461 55.424 0.037 RESID 11 (H): CB 30.191 30.191 30.154 0.037 RESID 12 (L): N 122.284 122.284 124.286 -2.002 RESID 12 (L): CA 53.609 53.609 53.007 0.602 RESID 12 (L): CB 45.030 45.030 43.657 1.373 RESID 12 (L): H 8.250 8.250 8.076 0.174 RESID 13 (M): N 121.493 121.493 119.235 2.258 RESID 13 (M): HA 4.038 4.038 4.417 -0.379 RESID 13 (M): CA 54.449 54.449 55.788 -1.339 RESID 13 (M): CB 35.015 35.015 33.496 1.519 RESID 13 (M): H 8.955 8.955 8.009 0.946 RESID 14 (D): N 127.113 127.113 121.199 5.914 RESID 14 (D): HA 4.100 4.100 4.903 -0.803 RESID 14 (D): CA 52.456 52.456 52.859 -0.403 RESID 14 (D): CB 42.510 42.510 40.747 1.763 RESID 14 (D): H 8.514 8.514 8.579 -0.065 RESID 15 (P): HA 3.853 3.853 4.213 -0.360 RESID 15 (P): CA 66.654 66.654 66.807 -0.153 RESID 15 (P): CB 31.651 31.651 32.152 -0.501 RESID 16 (H): N 115.776 115.776 117.158 -1.382 RESID 16 (H): HA 4.278 4.278 4.392 -0.114 RESID 16 (H): CA 58.918 58.918 60.208 -1.290 RESID 16 (H): CB 29.208 29.208 29.635 -0.427 RESID 16 (H): H 8.591 8.591 8.590 0.001 RESID 17 (I): N 122.675 122.675 118.798 3.877 RESID 17 (I): HA 3.484 3.484 3.721 -0.237 RESID 17 (I): CA 63.226 63.226 64.665 -1.439 RESID 17 (I): CB 36.097 36.097 37.074 -0.977 RESID 17 (I): H 7.558 7.558 8.303 -0.745 RESID 18 (F): N 120.513 120.513 121.304 -0.791 RESID 18 (F): HA 4.003 4.003 4.194 -0.191 RESID 18 (F): CA 62.804 62.804 62.572 0.232 RESID 18 (F): CB 39.640 39.640 39.257 0.383 RESID 18 (F): H 7.831 7.831 8.394 -0.563 RESID 19 (T): N 114.555 114.555 115.689 -1.134 RESID 19 (T): HA 3.657 3.657 4.202 -0.545 RESID 19 (T): CA 66.485 66.485 66.556 -0.071 RESID 19 (T): CB 68.345 68.345 68.563 -0.218 RESID 19 (T): H 9.036 9.036 8.679 0.357 RESID 20 (S): N 113.030 113.030 118.370 -5.340 RESID 20 (S): HA 4.062 4.062 4.036 0.026 RESID 20 (S): CA 60.610 60.610 61.733 -1.123 RESID 20 (S): CB 63.843 63.843 62.497 1.346 RESID 20 (S): H 7.809 7.809 8.738 -0.929 RESID 21 (N): N 115.629 115.629 117.908 -2.279 RESID 21 (N): HA 4.411 4.411 4.307 0.104 RESID 21 (N): CA 56.989 56.989 54.434 2.555 RESID 21 (N): CB 41.580 41.580 38.065 3.515 RESID 21 (N): H 7.362 7.362 7.510 -0.148 RESID 22 (F): N 117.773 117.773 114.104 3.669 RESID 22 (F): HA 4.273 4.273 4.640 -0.367 RESID 22 (F): CA 56.460 56.460 57.020 -0.560 RESID 22 (F): CB 37.830 37.830 39.431 -1.601 RESID 22 (F): H 8.296 8.296 7.336 0.960 RESID 23 (N): N 115.026 115.026 121.112 -6.086 RESID 23 (N): HA 4.529 4.529 4.791 -0.262 RESID 23 (N): CA 53.642 53.642 53.164 0.478 RESID 23 (N): CB 36.623 36.623 37.913 -1.290 RESID 23 (N): H 6.097 6.097 7.475 -1.378 RESID 24 (N): N 122.900 122.900 121.506 1.394 RESID 24 (N): HA 4.433 4.433 4.310 0.123 RESID 24 (N): CA 53.273 53.273 55.066 -1.793 RESID 24 (N): CB 37.892 37.892 36.933 0.959 RESID 24 (N): H 7.083 7.083 8.045 -0.962 RESID 25 (G): N 105.587 105.587 108.438 -2.851 RESID 25 (G): CA 44.865 44.865 44.907 -0.042 RESID 25 (G): H 8.520 8.520 8.288 0.232 RESID 26 (I): N 120.182 120.182 115.001 5.181 RESID 26 (I): HA 4.174 4.174 4.327 -0.153 RESID 26 (I): CA 60.443 60.443 59.060 1.383 RESID 26 (I): CB 40.515 40.515 39.312 1.203 RESID 26 (I): H 6.944 6.944 7.718 -0.774 RESID 27 (G): N 111.665 111.665 108.128 3.537 RESID 27 (G): CA 45.319 45.319 44.880 0.439 RESID 27 (G): H 8.457 8.457 8.269 0.188 RESID 28 (R): N 117.565 117.565 119.552 -1.987 RESID 28 (R): CA 53.565 53.565 55.388 -1.823 RESID 28 (R): H 6.741 6.741 8.718 -1.977 RESID 29 (H): CA 58.003 58.003 56.408 1.595 RESID 29 (H): CB 29.044 29.044 28.072 0.972 RESID 29 (H): H 8.636 8.636 8.713 -0.077 RESID 30 (K): N 119.344 119.344 118.295 1.049 RESID 30 (K): HA 4.421 4.421 4.211 0.210 RESID 30 (K): CA 56.864 56.864 54.824 2.040 RESID 30 (K): CB 35.191 35.191 33.680 1.511 RESID 30 (K): H 7.870 7.870 7.646 0.224 RESID 31 (T): N 118.233 118.233 113.348 4.885 RESID 31 (T): HA 4.125 4.125 3.572 0.553 RESID 31 (T): CA 63.175 63.175 63.158 0.017 RESID 31 (T): H 8.436 8.436 7.029 1.407 RESID 32 (Y): N 124.026 124.026 124.745 -0.719 RESID 32 (Y): HA 4.936 4.936 4.989 -0.053 RESID 32 (Y): CA 57.501 57.501 57.764 -0.263 RESID 32 (Y): CB 44.404 44.404 42.273 2.131 RESID 32 (Y): H 8.244 8.244 8.598 -0.354 RESID 33 (L): N 125.428 125.428 123.562 1.866 RESID 33 (L): HA 5.079 5.079 5.367 -0.288 RESID 33 (L): CA 54.838 54.838 53.241 1.597 RESID 33 (L): CB 46.984 46.984 45.742 1.242 RESID 33 (L): H 9.232 9.232 9.165 0.067 RESID 34 (C): N 125.975 125.975 125.298 0.677 RESID 34 (C): HA 5.006 5.006 4.925 0.081 RESID 34 (C): CA 57.145 57.145 56.187 0.958 RESID 34 (C): CB 28.302 28.302 26.747 1.554 RESID 34 (C): H 9.640 9.640 9.005 0.635 RESID 35 (Y): N 121.183 121.183 122.941 -1.758 RESID 35 (Y): HA 6.488 6.488 5.489 0.999 RESID 35 (Y): CA 54.782 54.782 54.976 -0.194 RESID 35 (Y): CB 43.090 43.090 39.720 3.370 RESID 35 (Y): H 9.094 9.094 8.449 0.645 RESID 36 (E): N 115.538 115.538 122.905 -7.367 RESID 36 (E): HA 5.435 5.435 4.905 0.530 RESID 36 (E): CA 55.391 55.391 54.575 0.816 RESID 36 (E): CB 34.544 34.544 34.796 -0.252 RESID 36 (E): H 8.977 8.977 9.007 -0.030 RESID 37 (V): N 121.600 121.600 123.933 -2.333 RESID 37 (V): HA 5.159 5.159 4.952 0.207 RESID 37 (V): CA 62.048 62.048 60.765 1.283 RESID 37 (V): CB 35.070 35.070 34.390 0.680 RESID 37 (V): H 9.271 9.271 8.809 0.462 RESID 38 (E): N 125.227 125.227 124.928 0.299 RESID 38 (E): HA 5.218 5.218 4.974 0.244 RESID 38 (E): CA 54.252 54.252 54.781 -0.529 RESID 38 (E): CB 34.927 34.927 34.001 0.926 RESID 38 (E): H 9.114 9.114 8.475 0.639 RESID 39 (R): N 124.872 124.872 122.201 2.671 RESID 39 (R): HA 5.365 5.365 4.190 1.175 RESID 39 (R): CA 55.247 55.247 55.098 0.149 RESID 39 (R): CB 32.565 32.565 31.724 0.841 RESID 39 (R): H 9.215 9.215 8.284 0.931 RESID 40 (L): N 126.510 126.510 124.519 1.991 RESID 40 (L): HA 4.753 4.753 4.738 0.015 RESID 40 (L): CA 54.323 54.323 54.448 -0.125 RESID 40 (L): CB 40.843 40.843 44.185 -3.342 RESID 40 (L): H 8.659 8.659 7.817 0.842 RESID 41 (D): N 124.410 124.410 123.720 0.690 RESID 41 (D): HA 4.793 4.793 4.910 -0.117 RESID 41 (D): CA 53.218 53.218 53.897 -0.679 RESID 41 (D): CB 41.733 41.733 43.785 -2.052 RESID 41 (D): H 8.575 8.575 8.557 0.018 RESID 42 (N): N 123.319 123.319 123.285 0.034 RESID 42 (N): HA 4.420 4.420 4.336 0.084 RESID 42 (N): CA 54.173 54.173 52.892 1.281 RESID 42 (N): CB 37.847 37.847 38.464 -0.617 RESID 42 (N): H 9.048 9.048 9.017 0.031 RESID 43 (G): N 106.044 106.044 103.883 2.161 RESID 43 (G): CA 45.394 45.394 45.716 -0.322 RESID 43 (G): H 8.548 8.548 8.481 0.067 RESID 44 (T): N 115.893 115.893 120.533 -4.640 RESID 44 (T): HA 4.524 4.524 4.138 0.386 RESID 44 (T): CA 61.285 61.285 63.304 -2.019 RESID 44 (T): CB 70.572 70.572 68.842 1.730 RESID 44 (T): H 7.833 7.833 7.759 0.074 RESID 45 (S): N 119.589 119.589 123.980 -4.391 RESID 45 (S): HA 4.804 4.804 5.122 -0.318 RESID 45 (S): CA 58.080 58.080 58.372 -0.292 RESID 45 (S): CB 64.265 64.265 64.056 0.209 RESID 45 (S): H 8.590 8.590 8.624 -0.034 RESID 46 (V): N 125.827 125.827 128.324 -2.497 RESID 46 (V): HA 4.293 4.293 4.243 0.050 RESID 46 (V): CA 61.843 61.843 61.139 0.704 RESID 46 (V): CB 33.517 33.517 32.611 0.906 RESID 46 (V): H 9.034 9.034 8.464 0.570 RESID 47 (K): N 126.528 126.528 126.813 -0.285 RESID 47 (K): HA 4.285 4.285 4.386 -0.101 RESID 47 (K): CA 57.665 57.665 55.853 1.812 RESID 47 (K): CB 32.792 32.792 33.072 -0.280 RESID 47 (K): H 8.738 8.738 8.412 0.326 RESID 48 (M): N 122.645 122.645 122.208 0.437 RESID 48 (M): HA 5.195 5.195 4.680 0.515 RESID 48 (M): CA 54.747 54.747 55.165 -0.418 RESID 48 (M): CB 32.379 32.379 34.457 -2.078 RESID 48 (M): H 8.334 8.334 8.116 0.218 RESID 49 (D): N 123.713 123.713 122.113 1.600 RESID 49 (D): HA 4.424 4.424 4.510 -0.086 RESID 49 (D): CA 56.610 56.610 56.598 0.012 RESID 49 (D): CB 41.034 41.034 40.957 0.077 RESID 49 (D): H 8.575 8.575 8.852 -0.277 RESID 50 (Q): N 117.540 117.540 118.540 -1.000 RESID 50 (Q): H 9.110 9.110 8.574 0.536 RESID 51 (H): HA 5.151 5.151 4.781 0.370 RESID 51 (H): CA 54.834 54.834 56.722 -1.888 RESID 51 (H): H 8.031 8.031 8.160 -0.129 RESID 52 (R): N 117.888 117.888 120.319 -2.431 RESID 52 (R): HA 5.237 5.237 4.517 0.720 RESID 52 (R): CA 55.055 55.055 55.440 -0.385 RESID 52 (R): CB 33.054 33.054 32.160 0.894 RESID 52 (R): H 7.685 7.685 7.403 0.282 RESID 53 (G): N 108.573 108.573 107.141 1.432 RESID 53 (G): CA 45.708 45.708 45.229 0.479 RESID 53 (G): H 7.529 7.529 7.418 0.111 RESID 54 (F): N 113.146 113.146 116.236 -3.090 RESID 54 (F): HA 5.995 5.995 5.627 0.368 RESID 54 (F): CA 55.856 55.856 56.389 -0.533 RESID 54 (F): CB 44.363 44.363 41.955 2.408 RESID 54 (F): H 8.287 8.287 7.870 0.417 RESID 55 (L): N 119.389 119.389 120.331 -0.942 RESID 55 (L): HA 4.695 4.695 4.487 0.208 RESID 55 (L): CA 53.712 53.712 53.154 0.558 RESID 55 (L): CB 46.628 46.628 46.236 0.392 RESID 55 (L): H 9.452 9.452 9.020 0.432 RESID 56 (H): N 114.176 114.176 114.011 0.165 RESID 56 (H): HA 5.439 5.439 5.111 0.328 RESID 56 (H): CA 53.465 53.465 52.790 0.675 RESID 56 (H): CB 31.467 31.467 32.157 -0.690 RESID 56 (H): H 7.709 7.709 7.305 0.404 RESID 57 (N): N 116.522 116.522 118.548 -2.026 RESID 57 (N): HA 4.415 4.415 4.458 -0.043 RESID 57 (N): CA 54.184 54.184 53.387 0.797 RESID 57 (N): CB 38.662 38.662 39.720 -1.058 RESID 57 (N): H 8.684 8.684 7.967 0.717 RESID 58 (Q): N 122.850 122.850 116.633 6.217 RESID 58 (Q): HA 4.389 4.389 3.725 0.664 RESID 58 (Q): CA 54.853 54.853 57.506 -2.653 RESID 58 (Q): CB 30.382 30.382 28.940 1.442 RESID 58 (Q): H 9.099 9.099 8.138 0.961 RESID 59 (A): HA 4.300 4.300 4.494 -0.194 RESID 59 (A): CA 52.504 52.504 52.529 -0.025 RESID 59 (A): CB 19.421 19.421 19.975 -0.554 RESID 60 (K): N 119.998 119.998 120.003 -0.005 RESID 60 (K): HA 3.776 3.776 4.417 -0.641 RESID 60 (K): CA 56.301 56.301 55.969 0.332 RESID 60 (K): CB 32.816 32.816 31.987 0.829 RESID 60 (K): H 8.344 8.344 8.437 -0.093 RESID 61 (N): N 119.688 119.688 120.290 -0.602 RESID 61 (N): HA 4.455 4.455 4.976 -0.521 RESID 61 (N): CA 52.904 52.904 52.496 0.408 RESID 61 (N): CB 38.537 38.537 37.818 0.719 RESID 61 (N): H 8.643 8.643 8.331 0.312 RESID 62 (L): N 124.761 124.761 121.763 2.998 RESID 62 (L): HA 3.934 3.934 4.509 -0.575 RESID 62 (L): CA 57.245 57.245 55.552 1.693 RESID 62 (L): CB 40.943 40.943 41.884 -0.941 RESID 62 (L): H 8.873 8.873 8.067 0.806 RESID 63 (L): N 120.312 120.312 120.409 -0.097 RESID 63 (L): HA 4.199 4.199 4.196 0.003 RESID 63 (L): CA 57.077 57.077 57.218 -0.141 RESID 63 (L): CB 41.257 41.257 41.533 -0.276 RESID 63 (L): H 8.145 8.145 8.159 -0.014 RESID 64 (C): N 113.898 113.898 116.806 -2.908 RESID 64 (C): HA 4.171 4.171 4.479 -0.308 RESID 64 (C): CA 57.784 57.784 58.753 -0.969 RESID 64 (C): CB 28.718 28.718 29.435 -0.717 RESID 64 (C): H 7.376 7.376 7.632 -0.256 RESID 65 (G): N 108.894 108.894 108.736 0.158 RESID 65 (G): CA 45.983 45.983 44.548 1.435 RESID 65 (G): H 7.789 7.789 7.763 0.026 RESID 66 (F): N 118.711 118.711 112.688 6.023 RESID 66 (F): HA 3.917 3.917 3.968 -0.051 RESID 66 (F): CA 55.940 55.940 57.527 -1.587 RESID 66 (F): CB 40.268 40.268 35.870 4.399 RESID 66 (F): H 7.699 7.699 7.599 0.100 RESID 67 (Y): N 124.623 124.623 117.367 7.256 RESID 67 (Y): HA 4.300 4.300 4.160 0.140 RESID 67 (Y): CA 58.764 58.764 56.782 1.982 RESID 67 (Y): CB 38.153 38.153 37.008 1.145 RESID 67 (Y): H 8.568 8.568 7.744 0.824 RESID 69 (R): N 121.427 121.427 126.434 -5.007 RESID 69 (R): CA 57.057 57.057 54.507 2.550 RESID 69 (R): CB 32.296 32.296 32.446 -0.150 RESID 69 (R): H 8.313 8.313 8.049 0.264 RESID 70 (H): N 128.351 128.351 122.675 5.676 RESID 70 (H): HA 4.782 4.782 4.416 0.366 RESID 70 (H): CA 56.716 56.716 55.715 1.001 RESID 70 (H): CB 31.776 31.776 30.107 1.669 RESID 70 (H): H 9.182 9.182 9.095 0.087 RESID 71 (A): N 125.649 125.649 126.456 -0.807 RESID 71 (A): HA 3.357 3.357 3.964 -0.607 RESID 71 (A): CA 55.782 55.782 53.772 2.010 RESID 71 (A): CB 18.010 18.010 18.832 -0.822 RESID 71 (A): H 8.968 8.968 8.898 0.070 RESID 72 (E): N 119.941 119.941 118.711 1.230 RESID 72 (E): HA 2.977 2.977 3.530 -0.553 RESID 72 (E): CA 60.956 60.956 59.254 1.702 RESID 72 (E): CB 28.006 28.006 29.026 -1.020 RESID 72 (E): H 12.692 12.692 8.423 4.269 RESID 73 (L): N 114.882 114.882 119.063 -4.181 RESID 73 (L): HA 3.585 3.585 4.059 -0.474 RESID 73 (L): CA 56.661 56.661 57.111 -0.451 RESID 73 (L): CB 39.245 39.245 41.718 -2.474 RESID 73 (L): H 6.637 6.637 6.799 -0.162 RESID 74 (R): N 117.799 117.799 119.061 -1.262 RESID 74 (R): CA 59.042 59.042 59.281 -0.239 RESID 74 (R): CB 29.175 29.175 29.846 -0.671 RESID 74 (R): H 7.556 7.556 7.369 0.187 RESID 75 (F): N 119.783 119.783 119.300 0.483 RESID 75 (F): HA 3.561 3.561 4.147 -0.586 RESID 75 (F): CA 61.674 61.674 60.312 1.362 RESID 75 (F): CB 38.038 38.038 39.031 -0.993 RESID 75 (F): H 8.233 8.233 8.069 0.164 RESID 76 (L): N 119.526 119.526 120.378 -0.852 RESID 76 (L): HA 3.558 3.558 3.289 0.269 RESID 76 (L): CA 58.039 58.039 56.611 1.428 RESID 76 (L): CB 39.016 39.016 41.540 -2.524 RESID 76 (L): H 7.629 7.629 7.476 0.153 RESID 77 (D): N 118.215 118.215 119.874 -1.659 RESID 77 (D): HA 4.158 4.158 4.417 -0.259 RESID 77 (D): CA 56.400 56.400 56.531 -0.131 RESID 77 (D): CB 40.368 40.368 41.280 -0.912 RESID 77 (D): H 8.190 8.190 8.351 -0.161 RESID 78 (L): N 117.496 117.496 113.840 3.656 RESID 78 (L): HA 4.290 4.290 4.554 -0.264 RESID 78 (L): CA 54.985 54.985 55.339 -0.354 RESID 78 (L): CB 42.401 42.401 41.550 0.851 RESID 78 (L): H 7.252 7.252 7.167 0.085 RESID 79 (V): N 120.915 120.915 121.101 -0.186 RESID 79 (V): HA 3.223 3.223 3.589 -0.366 RESID 79 (V): CA 68.528 68.528 67.583 0.945 RESID 79 (V): CB 29.120 29.120 28.991 0.130 RESID 79 (V): H 7.179 7.179 6.802 0.377 RESID 80 (P): HA 3.975 3.975 4.380 -0.405 RESID 80 (P): CA 66.787 66.787 65.681 1.106 RESID 80 (P): CB 29.808 29.808 30.843 -1.035 RESID 81 (S): N 112.727 112.727 115.127 -2.400 RESID 81 (S): HA 4.314 4.314 4.277 0.037 RESID 81 (S): CA 60.618 60.618 60.808 -0.190 RESID 81 (S): CB 63.450 63.450 62.646 0.804 RESID 81 (S): H 7.828 7.828 7.604 0.224 RESID 82 (L): N 120.918 120.918 121.730 -0.812 RESID 82 (L): HA 3.874 3.874 4.436 -0.562 RESID 82 (L): CA 55.492 55.492 54.496 0.996 RESID 82 (L): CB 40.211 40.211 41.942 -1.731 RESID 82 (L): H 7.912 7.912 7.460 0.452 RESID 83 (Q): N 111.397 111.397 114.692 -3.295 RESID 83 (Q): HA 3.808 3.808 3.846 -0.038 RESID 83 (Q): CA 56.166 56.166 56.188 -0.021 RESID 83 (Q): CB 26.668 26.668 25.726 0.942 RESID 83 (Q): H 7.458 7.458 7.457 0.001 RESID 84 (L): N 118.520 118.520 119.863 -1.343 RESID 84 (L): HA 3.719 3.719 4.015 -0.296 RESID 84 (L): CA 54.742 54.742 56.300 -1.558 RESID 84 (L): CB 39.245 39.245 42.527 -3.282 RESID 84 (L): H 8.736 8.736 8.161 0.575 RESID 85 (D): N 126.187 126.187 121.257 4.930 RESID 85 (D): HA 4.883 4.883 5.017 -0.134 RESID 85 (D): CA 51.346 51.346 51.752 -0.406 RESID 85 (D): CB 42.948 42.948 41.217 1.731 RESID 85 (D): H 8.415 8.415 8.143 0.272 RESID 86 (P): HA 3.928 3.928 3.485 0.443 RESID 86 (P): CA 63.638 63.638 64.063 -0.425 RESID 86 (P): CB 31.286 31.286 31.796 -0.510 RESID 87 (A): N 121.030 121.030 120.783 0.247 RESID 87 (A): HA 4.418 4.418 4.079 0.339 RESID 87 (A): CA 52.172 52.172 53.762 -1.590 RESID 87 (A): CB 19.348 19.348 18.602 0.746 RESID 87 (A): H 8.504 8.504 7.746 0.758 RESID 88 (Q): N 119.601 119.601 116.018 3.583 RESID 88 (Q): HA 4.522 4.522 4.483 0.039 RESID 88 (Q): CA 53.434 53.434 54.435 -1.002 RESID 88 (Q): CB 30.049 30.049 29.974 0.075 RESID 88 (Q): H 8.125 8.125 7.981 0.144 RESID 89 (I): N 118.195 118.195 117.348 0.847 RESID 89 (I): HA 4.969 4.969 4.860 0.109 RESID 89 (I): CA 59.541 59.541 60.986 -1.445 RESID 89 (I): CB 39.252 39.252 39.218 0.034 RESID 89 (I): H 8.099 8.099 8.253 -0.154 RESID 90 (Y): N 122.421 122.421 122.115 0.306 RESID 90 (Y): HA 5.361 5.361 5.176 0.185 RESID 90 (Y): CA 56.040 56.040 57.244 -1.204 RESID 90 (Y): CB 42.826 42.826 43.679 -0.854 RESID 90 (Y): H 8.892 8.892 8.424 0.468 RESID 91 (R): N 121.043 121.043 121.046 -0.003 RESID 91 (R): HA 5.243 5.243 4.911 0.332 RESID 91 (R): CA 54.535 54.535 55.892 -1.357 RESID 91 (R): CB 33.132 33.132 33.806 -0.674 RESID 91 (R): H 9.327 9.327 8.642 0.685 RESID 92 (V): N 132.287 132.287 129.464 2.823 RESID 92 (V): HA 4.924 4.924 5.137 -0.213 RESID 92 (V): CA 60.905 60.905 61.221 -0.316 RESID 92 (V): CB 32.853 32.853 32.758 0.095 RESID 92 (V): H 9.668 9.668 9.092 0.576 RESID 93 (T): N 124.468 124.468 125.420 -0.952 RESID 93 (T): HA 5.264 5.264 4.608 0.656 RESID 93 (T): CA 61.616 61.616 62.556 -0.940 RESID 93 (T): CB 70.082 70.082 69.501 0.581 RESID 93 (T): H 9.381 9.381 8.943 0.438 RESID 94 (W): N 124.491 124.491 127.982 -3.491 RESID 94 (W): HA 5.666 5.666 4.820 0.846 RESID 94 (W): CA 52.205 52.205 55.242 -3.037 RESID 94 (W): CB 33.668 33.668 30.974 2.694 RESID 94 (W): H 9.071 9.071 9.103 -0.032 RESID 95 (F): N 122.179 122.179 122.637 -0.458 RESID 95 (F): HA 5.670 5.670 4.967 0.703 RESID 95 (F): CA 56.774 56.774 57.280 -0.506 RESID 95 (F): CB 39.449 39.449 40.257 -0.808 RESID 95 (F): H 9.578 9.578 8.364 1.214 RESID 96 (I): N 125.072 125.072 121.225 3.847 RESID 96 (I): HA 5.973 5.973 5.281 0.692 RESID 96 (I): CA 58.427 58.427 59.510 -1.083 RESID 96 (I): CB 45.073 45.073 40.803 4.270 RESID 96 (I): H 9.816 9.816 9.296 0.520 RESID 97 (S): N 124.020 124.020 117.414 6.606 RESID 97 (S): HA 3.623 3.623 4.832 -1.209 RESID 97 (S): CA 61.750 61.750 59.677 2.073 RESID 97 (S): CB 63.711 63.711 64.000 -0.289 RESID 97 (S): H 9.156 9.156 8.491 0.665 RESID 98 (W): N 114.829 114.829 121.105 -6.276 RESID 98 (W): HA 5.339 5.339 5.206 0.133 RESID 98 (W): CA 54.671 54.671 56.716 -2.045 RESID 98 (W): CB 34.751 34.751 31.939 2.812 RESID 98 (W): H 6.619 6.619 7.807 -1.188 RESID 99 (S): N 115.444 115.444 117.990 -2.546 RESID 99 (S): CA 58.045 58.045 56.713 1.332 RESID 99 (S): CB 61.927 61.927 63.743 -1.816 RESID 99 (S): H 8.590 8.590 8.692 -0.102 RESID 100 (P): CA 61.925 61.925 63.845 -1.920 RESID 100 (P): CB 34.796 34.796 32.406 2.390 RESID 101 (C): N 121.768 121.768 115.982 5.786 RESID 101 (C): CA 58.659 58.659 58.855 -0.196 RESID 101 (C): CB 30.189 30.189 29.229 0.960 RESID 101 (C): H 8.686 8.686 8.211 0.475 RESID 102 (F): N 115.031 115.031 123.782 -8.751 RESID 102 (F): CA 58.960 58.960 55.080 3.880 RESID 102 (F): CB 40.157 40.157 39.835 0.322 RESID 102 (F): H 9.318 9.318 8.226 1.092 RESID 103 (S): N 119.552 119.552 122.883 -3.331 RESID 103 (S): HA 3.713 3.713 4.211 -0.498 RESID 103 (S): CA 63.368 63.368 62.023 1.345 RESID 103 (S): CB 60.539 60.539 63.510 -2.971 RESID 103 (S): H 10.858 10.858 8.913 1.945 RESID 104 (W): N 117.909 117.909 119.538 -1.629 RESID 104 (W): HA 3.776 3.776 4.735 -0.959 RESID 104 (W): CA 59.214 59.214 59.011 0.203 RESID 104 (W): CB 27.886 27.886 29.117 -1.231 RESID 104 (W): H 7.880 7.880 8.456 -0.576 RESID 105 (G): N 106.359 106.359 108.371 -2.012 RESID 105 (G): CA 46.081 46.081 46.739 -0.657 RESID 105 (G): H 7.468 7.468 8.642 -1.174 RESID 106 (C): N 120.359 120.359 120.784 -0.425 RESID 106 (C): HA 3.859 3.859 4.769 -0.910 RESID 106 (C): CA 67.102 67.102 61.421 5.681 RESID 106 (C): CB 28.718 28.718 26.426 2.292 RESID 106 (C): H 7.366 7.366 8.267 -0.901 RESID 107 (A): N 119.725 119.725 124.146 -4.421 RESID 107 (A): HA 3.865 3.865 4.112 -0.247 RESID 107 (A): CA 56.934 56.934 55.141 1.793 RESID 107 (A): CB 18.443 18.443 18.147 0.296 RESID 107 (A): H 8.719 8.719 8.657 0.062 RESID 108 (G): N 103.829 103.829 107.226 -3.397 RESID 108 (G): CA 46.894 46.894 47.093 -0.199 RESID 108 (G): H 8.555 8.555 8.521 0.034 RESID 109 (E): N 123.162 123.162 121.762 1.400 RESID 109 (E): HA 4.266 4.266 3.977 0.289 RESID 109 (E): CA 59.292 59.292 59.340 -0.048 RESID 109 (E): CB 30.382 30.382 29.392 0.990 RESID 109 (E): H 8.023 8.023 7.570 0.453 RESID 110 (V): N 121.866 121.866 119.313 2.553 RESID 110 (V): HA 3.699 3.699 3.794 -0.095 RESID 110 (V): CA 67.043 67.043 65.804 1.239 RESID 110 (V): CB 31.006 31.006 31.328 -0.322 RESID 110 (V): H 8.942 8.942 8.434 0.508 RESID 111 (R): N 120.587 120.587 121.227 -0.640 RESID 111 (R): HA 3.786 3.786 3.952 -0.166 RESID 111 (R): CA 60.081 60.081 59.975 0.106 RESID 111 (R): CB 29.175 29.175 29.999 -0.824 RESID 111 (R): H 8.653 8.653 8.336 0.317 RESID 112 (A): N 120.687 120.687 121.271 -0.584 RESID 112 (A): HA 4.134 4.134 4.017 0.117 RESID 112 (A): CA 55.418 55.418 54.953 0.465 RESID 112 (A): CB 17.991 17.991 17.986 0.005 RESID 112 (A): H 7.875 7.875 7.896 -0.021 RESID 113 (F): N 118.950 118.950 119.278 -0.328 RESID 113 (F): HA 4.337 4.337 4.108 0.229 RESID 113 (F): CA 61.376 61.376 61.623 -0.248 RESID 113 (F): CB 39.387 39.387 39.259 0.128 RESID 113 (F): H 8.139 8.139 7.747 0.392 RESID 114 (L): N 120.595 120.595 120.070 0.525 RESID 114 (L): HA 3.800 3.800 3.895 -0.095 RESID 114 (L): CA 57.133 57.133 57.806 -0.673 RESID 114 (L): CB 40.909 40.909 42.150 -1.241 RESID 114 (L): H 8.639 8.639 7.882 0.757 RESID 115 (Q): N 117.666 117.666 117.081 0.585 RESID 115 (Q): HA 4.023 4.023 3.917 0.106 RESID 115 (Q): CA 58.386 58.386 58.563 -0.177 RESID 115 (Q): CB 28.538 28.538 28.480 0.059 RESID 115 (Q): H 8.167 8.167 8.357 -0.190 RESID 116 (E): N 115.380 115.380 115.539 -0.159 RESID 116 (E): HA 4.322 4.322 4.340 -0.018 RESID 116 (E): CA 57.062 57.062 56.328 0.734 RESID 116 (E): CB 30.715 30.715 30.854 -0.139 RESID 116 (E): H 7.448 7.448 7.768 -0.320 RESID 117 (N): N 119.831 119.831 117.328 2.503 RESID 117 (N): HA 5.065 5.065 4.925 0.140 RESID 117 (N): CA 52.185 52.185 52.408 -0.223 RESID 117 (N): CB 38.246 38.246 38.389 -0.143 RESID 117 (N): H 7.632 7.632 7.825 -0.193 RESID 118 (T): N 111.041 111.041 116.261 -5.220 RESID 118 (T): HA 4.317 4.317 4.014 0.303 RESID 118 (T): CA 64.081 64.081 63.306 0.775 RESID 118 (T): CB 68.767 68.767 68.694 0.073 RESID 118 (T): H 8.054 8.054 7.710 0.344 RESID 119 (H): N 120.403 120.403 115.439 4.964 RESID 119 (H): HA 4.289 4.289 4.605 -0.316 RESID 119 (H): CA 56.601 56.601 55.329 1.272 RESID 119 (H): CB 30.320 30.320 29.156 1.164 RESID 119 (H): H 9.248 9.248 8.078 1.170 RESID 120 (V): N 120.001 120.001 117.987 2.014 RESID 120 (V): HA 4.526 4.526 4.569 -0.043 RESID 120 (V): CA 61.890 61.890 58.974 2.916 RESID 120 (V): CB 32.995 32.995 34.449 -1.454 RESID 120 (V): H 7.379 7.379 7.194 0.185 RESID 121 (R): N 125.312 125.312 126.905 -1.593 RESID 121 (R): HA 4.810 4.810 4.463 0.347 RESID 121 (R): CA 53.067 53.067 54.395 -1.328 RESID 121 (R): CB 30.580 30.580 31.595 -1.015 RESID 121 (R): H 8.775 8.775 8.181 0.594 RESID 122 (L): N 125.483 125.483 126.027 -0.544 RESID 122 (L): HA 5.160 5.160 4.893 0.267 RESID 122 (L): CA 53.301 53.301 53.277 0.024 RESID 122 (L): CB 46.672 46.672 44.102 2.570 RESID 122 (L): H 9.345 9.345 8.686 0.659 RESID 123 (R): N 127.748 127.748 126.395 1.353 RESID 123 (R): HA 4.736 4.736 4.380 0.356 RESID 123 (R): CA 54.167 54.167 54.363 -0.196 RESID 123 (R): CB 32.812 32.812 31.832 0.980 RESID 123 (R): H 9.053 9.053 8.239 0.814 RESID 124 (I): N 123.665 123.665 123.767 -0.102 RESID 124 (I): HA 4.442 4.442 4.129 0.313 RESID 124 (I): CA 60.759 60.759 60.413 0.346 RESID 124 (I): CB 41.893 41.893 39.572 2.321 RESID 124 (I): H 9.019 9.019 8.535 0.484 RESID 125 (F): N 126.320 126.320 126.175 0.145 RESID 125 (F): HA 5.165 5.165 5.516 -0.351 RESID 125 (F): CA 55.914 55.914 55.454 0.460 RESID 125 (F): CB 40.819 40.819 41.957 -1.138 RESID 125 (F): H 9.359 9.359 8.103 1.256 RESID 126 (A): N 124.526 124.526 127.398 -2.872 RESID 126 (A): HA 5.816 5.816 5.179 0.637 RESID 126 (A): CA 48.870 48.870 50.083 -1.213 RESID 126 (A): CB 20.334 20.334 19.967 0.367 RESID 126 (A): H 9.091 9.091 8.758 0.333 RESID 127 (A): N 126.272 126.272 128.332 -2.060 RESID 127 (A): HA 4.751 4.751 4.416 0.335 RESID 127 (A): CA 55.468 55.468 53.531 1.937 RESID 127 (A): CB 19.605 19.605 19.836 -0.231 RESID 127 (A): H 9.049 9.049 9.081 -0.032 RESID 128 (R): N 108.570 108.570 118.188 -9.618 RESID 128 (R): CA 54.414 54.414 54.401 0.014 RESID 128 (R): CB 37.206 37.206 33.086 4.120 RESID 128 (R): H 6.741 6.741 7.873 -1.132 RESID 129 (I): N 121.285 121.285 123.561 -2.276 RESID 129 (I): HA 4.291 4.291 4.149 0.142 RESID 129 (I): CA 60.867 60.867 60.830 0.037 RESID 129 (I): CB 38.829 38.829 38.569 0.260 RESID 129 (I): H 8.340 8.340 8.317 0.023 RESID 130 (Y): N 130.143 130.143 126.649 3.494 RESID 130 (Y): HA 5.335 5.335 4.409 0.926 RESID 130 (Y): CA 56.926 56.926 57.963 -1.037 RESID 130 (Y): CB 38.163 38.163 41.461 -3.298 RESID 130 (Y): H 8.870 8.870 8.371 0.499 RESID 131 (D): N 123.662 123.662 123.841 -0.179 RESID 131 (D): HA 3.667 3.667 5.069 -1.402 RESID 131 (D): CA 54.713 54.713 53.301 1.412 RESID 131 (D): CB 38.901 38.901 41.976 -3.075 RESID 131 (D): H 8.123 8.123 8.083 0.040 RESID 132 (Y): N 116.852 116.852 121.025 -4.173 RESID 132 (Y): HA 3.915 3.915 4.695 -0.780 RESID 132 (Y): CA 59.468 59.468 59.560 -0.092 RESID 132 (Y): CB 39.037 39.037 39.194 -0.157 RESID 132 (Y): H 6.448 6.448 8.784 -2.336 RESID 133 (D): N 116.930 116.930 119.149 -2.219 RESID 133 (D): CA 50.165 50.165 51.579 -1.414 RESID 133 (D): CB 42.782 42.782 40.704 2.078 RESID 133 (D): H 7.005 7.005 8.153 -1.148 RESID 134 (P): HA 4.103 4.103 4.483 -0.380 RESID 134 (P): CA 63.701 63.701 63.636 0.065 RESID 134 (P): CB 32.090 32.090 32.121 -0.031 RESID 135 (L): N 120.252 120.252 120.826 -0.574 RESID 135 (L): HA 4.698 4.698 3.945 0.753 RESID 135 (L): CA 54.381 54.381 57.673 -3.292 RESID 135 (L): CB 39.744 39.744 41.351 -1.607 RESID 135 (L): H 8.456 8.456 8.051 0.405 RESID 136 (Y): N 117.432 117.432 119.471 -2.039 RESID 136 (Y): HA 4.061 4.061 3.927 0.134 RESID 136 (Y): CA 61.058 61.058 61.081 -0.023 RESID 136 (Y): CB 37.580 37.580 37.592 -0.012 RESID 136 (Y): H 8.028 8.028 7.528 0.500 RESID 137 (K): N 122.000 122.000 118.693 3.307 RESID 137 (K): CA 60.299 60.299 59.625 0.674 RESID 137 (K): CB 30.798 30.798 31.673 -0.875 RESID 137 (K): H 7.503 7.503 7.807 -0.304 RESID 138 (E): N 121.833 121.833 117.908 3.925 RESID 138 (E): CA 59.841 59.841 59.380 0.461 RESID 138 (E): CB 27.469 27.469 29.130 -1.661 RESID 138 (E): H 8.752 8.752 7.689 1.063 RESID 139 (A): N 119.592 119.592 122.849 -3.257 RESID 139 (A): HA 3.846 3.846 4.154 -0.308 RESID 139 (A): CA 55.140 55.140 54.861 0.279 RESID 139 (A): CB 20.255 20.255 18.558 1.697 RESID 139 (A): H 7.682 7.682 7.565 0.117 RESID 140 (L): N 116.268 116.268 118.767 -2.499 RESID 140 (L): CA 58.193 58.193 58.111 0.082 RESID 140 (L): CB 41.095 41.095 41.541 -0.446 RESID 140 (L): H 7.175 7.175 7.665 -0.490 RESID 141 (Q): N 117.550 117.550 118.246 -0.696 RESID 141 (Q): HA 3.719 3.719 4.092 -0.373 RESID 141 (Q): CA 59.051 59.051 58.169 0.882 RESID 141 (Q): CB 27.594 27.594 28.428 -0.834 RESID 141 (Q): H 8.322 8.322 7.575 0.747 RESID 142 (M): N 118.520 118.520 120.221 -1.701 RESID 142 (M): HA 4.135 4.135 4.060 0.075 RESID 142 (M): CA 59.051 59.051 59.096 -0.045 RESID 142 (M): CB 33.170 33.170 32.581 0.589 RESID 142 (M): H 8.241 8.241 8.276 -0.035 RESID 143 (L): N 118.659 118.659 118.085 0.574 RESID 143 (L): HA 4.292 4.292 4.041 0.251 RESID 143 (L): CA 58.115 58.115 57.342 0.773 RESID 143 (L): CB 41.377 41.377 41.693 -0.316 RESID 143 (L): H 7.932 7.932 8.110 -0.178 RESID 144 (R): N 121.294 121.294 120.056 1.238 RESID 144 (R): HA 4.426 4.426 3.856 0.570 RESID 144 (R): CA 58.989 58.989 59.365 -0.376 RESID 144 (R): CB 28.108 28.108 30.137 -2.030 RESID 144 (R): H 7.968 7.968 7.632 0.336 RESID 145 (D): N 122.553 122.553 116.700 5.853 RESID 145 (D): HA 4.429 4.429 4.534 -0.105 RESID 145 (D): CA 56.578 56.578 56.099 0.479 RESID 145 (D): CB 39.590 39.590 41.010 -1.419 RESID 145 (D): H 8.868 8.868 7.855 1.013 RESID 146 (A): N 120.102 120.102 120.615 -0.513 RESID 146 (A): HA 4.418 4.418 4.273 0.145 RESID 146 (A): CA 52.034 52.034 52.961 -0.927 RESID 146 (A): CB 19.295 19.295 19.885 -0.590 RESID 146 (A): H 7.737 7.737 7.928 -0.191 RESID 147 (G): N 105.039 105.039 106.077 -1.038 RESID 147 (G): CA 44.864 44.864 44.825 0.039 RESID 147 (G): H 7.966 7.966 8.039 -0.073 RESID 148 (A): N 124.181 124.181 121.821 2.360 RESID 148 (A): HA 4.689 4.689 4.437 0.252 RESID 148 (A): CA 51.459 51.459 51.181 0.279 RESID 148 (A): CB 18.479 18.479 20.289 -1.810 RESID 148 (A): H 8.051 8.051 7.225 0.826 RESID 149 (Q): N 122.185 122.185 119.828 2.357 RESID 149 (Q): HA 4.439 4.439 4.522 -0.083 RESID 149 (Q): CA 54.955 54.955 55.075 -0.120 RESID 149 (Q): CB 29.421 29.421 30.237 -0.816 RESID 149 (Q): H 7.953 7.953 8.027 -0.074 RESID 150 (V): N 127.399 127.399 124.445 2.954 RESID 150 (V): HA 4.752 4.752 4.829 -0.077 RESID 150 (V): CA 61.439 61.439 60.537 0.902 RESID 150 (V): CB 33.178 33.178 32.291 0.887 RESID 150 (V): H 8.658 8.658 8.522 0.136 RESID 151 (S): N 120.616 120.616 122.091 -1.475 RESID 151 (S): HA 5.179 5.179 4.870 0.309 RESID 151 (S): CA 56.981 56.981 57.069 -0.088 RESID 151 (S): CB 66.538 66.538 66.740 -0.202 RESID 151 (S): H 8.737 8.737 8.486 0.251 RESID 152 (I): N 123.180 123.180 123.033 0.147 RESID 152 (I): HA 5.147 5.147 4.599 0.548 RESID 152 (I): CA 56.518 56.518 60.692 -4.174 RESID 152 (I): CB 37.080 37.080 39.124 -2.044 RESID 152 (I): H 8.672 8.672 8.668 0.004 RESID 153 (M): N 123.477 123.477 131.258 -7.781 RESID 153 (M): HA 3.886 3.886 4.213 -0.327 RESID 153 (M): CA 59.053 59.053 56.570 2.483 RESID 153 (M): CB 34.793 34.793 31.764 3.029 RESID 153 (M): H 8.314 8.314 8.235 0.079 RESID 154 (T): N 117.621 117.621 117.893 -0.272 RESID 154 (T): HA 4.951 4.951 4.694 0.257 RESID 154 (T): CA 60.436 60.436 60.109 0.327 RESID 154 (T): CB 72.370 72.370 70.987 1.383 RESID 154 (T): H 9.630 9.630 7.939 1.691 RESID 155 (Y): N 121.751 121.751 122.961 -1.210 RESID 155 (Y): HA 4.099 4.099 4.082 0.017 RESID 155 (Y): CA 64.439 64.439 62.277 2.162 RESID 155 (Y): CB 39.286 39.286 38.246 1.040 RESID 155 (Y): H 9.769 9.769 9.017 0.752 RESID 156 (D): N 115.555 115.555 116.921 -1.366 RESID 156 (D): HA 4.108 4.108 3.782 0.326 RESID 156 (D): CA 58.260 58.260 57.879 0.381 RESID 156 (D): CB 40.618 40.618 40.044 0.574 RESID 156 (D): H 8.230 8.230 8.595 -0.365 RESID 157 (E): N 117.678 117.678 119.260 -1.582 RESID 157 (E): HA 3.870 3.870 3.945 -0.075 RESID 157 (E): CA 60.507 60.507 59.324 1.183 RESID 157 (E): CB 31.048 31.048 28.922 2.126 RESID 157 (E): H 7.470 7.470 8.413 -0.943 RESID 158 (F): N 119.869 119.869 121.163 -1.294 RESID 158 (F): HA 3.829 3.829 3.931 -0.102 RESID 158 (F): CA 62.776 62.776 61.041 1.736 RESID 158 (F): CB 39.907 39.907 38.729 1.178 RESID 158 (F): H 8.077 8.077 8.175 -0.098 RESID 159 (K): N 118.859 118.859 119.292 -0.433 RESID 159 (K): HA 3.917 3.917 3.618 0.299 RESID 159 (K): CA 59.231 59.231 59.938 -0.707 RESID 159 (K): CB 31.963 31.963 32.249 -0.286 RESID 159 (K): H 8.273 8.273 7.932 0.341 RESID 160 (H): N 115.889 115.889 118.203 -2.314 RESID 160 (H): HA 4.159 4.159 4.377 -0.218 RESID 160 (H): CA 59.981 59.981 58.932 1.049 RESID 160 (H): CB 27.930 27.930 29.613 -1.683 RESID 160 (H): H 7.695 7.695 7.688 0.007 RESID 161 (C): N 118.188 118.188 118.867 -0.679 RESID 161 (C): HA 3.789 3.789 3.162 0.627 RESID 161 (C): CA 63.794 63.794 62.350 1.444 RESID 161 (C): CB 27.886 27.886 26.214 1.672 RESID 161 (C): H 7.885 7.885 7.728 0.157 RESID 162 (W): N 122.741 122.741 123.298 -0.557 RESID 162 (W): HA 3.764 3.764 3.440 0.324 RESID 162 (W): CA 59.717 59.717 59.889 -0.172 RESID 162 (W): CB 28.593 28.593 29.150 -0.557 RESID 162 (W): H 8.040 8.040 8.151 -0.111 RESID 163 (D): N 113.796 113.796 117.652 -3.856 RESID 163 (D): HA 4.126 4.126 3.838 0.288 RESID 163 (D): CA 56.929 56.929 55.753 1.176 RESID 163 (D): CB 40.535 40.535 39.368 1.167 RESID 163 (D): H 8.319 8.319 7.896 0.423 RESID 164 (T): N 112.008 112.008 113.294 -1.286 RESID 164 (T): HA 3.803 3.803 3.992 -0.189 RESID 164 (T): CA 65.164 65.164 64.620 0.544 RESID 164 (T): CB 70.171 70.171 69.094 1.077 RESID 164 (T): H 7.494 7.494 7.541 -0.047 RESID 165 (F): N 115.079 115.079 117.360 -2.281 RESID 165 (F): HA 4.535 4.535 4.506 0.029 RESID 165 (F): CA 57.969 57.969 57.458 0.511 RESID 165 (F): CB 40.368 40.368 39.947 0.421 RESID 165 (F): H 8.235 8.235 7.177 1.058 RESID 166 (V): N 118.432 118.432 118.094 0.338 RESID 166 (V): HA 4.025 4.025 4.217 -0.192 RESID 166 (V): CA 61.001 61.001 59.899 1.102 RESID 166 (V): CB 31.355 31.355 34.471 -3.116 RESID 166 (V): H 6.838 6.838 7.096 -0.258 RESID 167 (D): N 126.263 126.263 125.607 0.656 RESID 167 (D): HA 3.848 3.848 4.474 -0.626 RESID 167 (D): CA 51.630 51.630 54.125 -2.495 RESID 167 (D): CB 38.080 38.080 39.791 -1.711 RESID 167 (D): H 8.498 8.498 8.215 0.283 RESID 168 (H): N 119.890 119.890 117.847 2.043 RESID 168 (H): HA 4.346 4.346 4.215 0.131 RESID 168 (H): CA 56.575 56.575 58.525 -1.950 RESID 168 (H): CB 32.462 32.462 30.232 2.230 RESID 168 (H): H 6.977 6.977 7.643 -0.666 RESID 169 (Q): N 119.254 119.254 116.603 2.651 RESID 169 (Q): HA 3.723 3.723 3.958 -0.235 RESID 169 (Q): CA 56.770 56.770 56.607 0.163 RESID 169 (Q): CB 26.521 26.521 26.701 -0.180 RESID 169 (Q): H 9.126 9.126 8.967 0.159 RESID 170 (G): N 111.911 111.911 101.143 10.768 RESID 170 (G): CA 44.824 44.824 44.364 0.460 RESID 170 (G): H 11.556 11.556 5.130 6.426 RESID 171 (C): N 123.390 123.390 121.741 1.649 RESID 171 (C): HA 4.716 4.716 4.967 -0.251 RESID 171 (C): CA 57.785 57.785 55.867 1.918 RESID 171 (C): CB 27.904 27.904 29.101 -1.197 RESID 171 (C): H 8.044 8.044 6.845 1.199 RESID 172 (P): HA 4.618 4.618 4.882 -0.264 RESID 172 (P): CA 61.858 61.858 62.319 -0.461 RESID 172 (P): CB 32.529 32.529 32.493 0.036 RESID 173 (F): N 121.101 121.101 120.814 0.287 RESID 173 (F): HA 2.656 2.656 3.169 -0.513 RESID 173 (F): CA 57.541 57.541 59.437 -1.896 RESID 173 (F): CB 38.746 38.746 39.422 -0.676 RESID 173 (F): H 8.842 8.842 8.346 0.496 RESID 174 (Q): N 129.493 129.493 125.958 3.535 RESID 174 (Q): HA 4.317 4.317 4.254 0.063 RESID 174 (Q): CA 50.795 50.795 51.719 -0.925 RESID 174 (Q): CB 29.097 29.097 29.195 -0.098 RESID 174 (Q): H 7.250 7.250 7.239 0.011 RESID 175 (P): HA 2.914 2.914 3.682 -0.768 RESID 175 (P): CA 62.423 62.423 63.214 -0.791 RESID 176 (W): N 118.133 118.133 124.283 -6.150 RESID 176 (W): HA 4.633 4.633 4.763 -0.130 RESID 176 (W): CA 55.162 55.162 54.905 0.257 RESID 176 (W): CB 28.889 28.889 29.485 -0.596 RESID 176 (W): H 5.591 5.591 7.069 -1.478 RESID 177 (D): N 121.814 121.814 121.912 -0.098 RESID 177 (D): HA 4.397 4.397 4.689 -0.292 RESID 177 (D): CA 56.172 56.172 54.993 1.179 RESID 177 (D): CB 40.675 40.675 39.813 0.862 RESID 177 (D): H 8.848 8.848 8.568 0.280 RESID 178 (G): N 111.875 111.875 111.573 0.302 RESID 178 (G): CA 45.666 45.666 45.141 0.525 RESID 178 (G): H 8.987 8.987 8.130 0.857 RESID 179 (L): N 121.470 121.470 123.237 -1.767 RESID 179 (L): HA 4.488 4.488 4.299 0.189 RESID 179 (L): CA 60.782 60.782 58.842 1.940 RESID 179 (L): CB 42.229 42.229 42.046 0.183 RESID 179 (L): H 7.148 7.148 7.755 -0.607 RESID 180 (D): N 119.476 119.476 119.270 0.206 RESID 180 (D): HA 4.492 4.492 4.336 0.156 RESID 180 (D): CA 57.939 57.939 58.129 -0.190 RESID 180 (D): CB 40.713 40.713 39.749 0.964 RESID 180 (D): H 8.874 8.874 8.734 0.140 RESID 181 (E): N 122.379 122.379 120.871 1.508 RESID 181 (E): HA 4.012 4.012 3.926 0.086 RESID 181 (E): CA 59.969 59.969 59.441 0.528 RESID 181 (E): CB 28.926 28.926 29.467 -0.541 RESID 181 (E): H 8.712 8.712 8.408 0.304 RESID 182 (H): N 118.572 118.572 117.591 0.981 RESID 182 (H): HA 4.754 4.754 4.347 0.407 RESID 182 (H): CA 59.029 59.029 59.180 -0.151 RESID 182 (H): CB 28.848 28.848 29.476 -0.628 RESID 182 (H): H 8.854 8.854 8.372 0.482 RESID 183 (S): N 116.329 116.329 114.869 1.460 RESID 183 (S): HA 4.554 4.554 4.182 0.372 RESID 183 (S): CA 63.604 63.604 61.558 2.046 RESID 183 (S): CB 65.216 65.216 63.003 2.213 RESID 183 (S): H 8.665 8.665 8.361 0.304 RESID 184 (Q): N 122.215 122.215 121.302 0.913 RESID 184 (Q): HA 4.247 4.247 4.068 0.179 RESID 184 (Q): CA 58.960 58.960 58.846 0.114 RESID 184 (Q): CB 28.935 28.935 28.821 0.114 RESID 184 (Q): H 8.714 8.714 8.055 0.659 RESID 185 (A): N 124.432 124.432 123.237 1.195 RESID 185 (A): HA 4.284 4.284 4.141 0.143 RESID 185 (A): CA 55.469 55.469 55.078 0.391 RESID 185 (A): CB 18.374 18.374 18.202 0.172 RESID 185 (A): H 8.258 8.258 7.596 0.661 RESID 186 (L): N 119.941 119.941 118.625 1.316 RESID 186 (L): HA 4.212 4.212 3.875 0.337 RESID 186 (L): CA 58.216 58.216 58.073 0.143 RESID 186 (L): CB 42.764 42.764 41.543 1.221 RESID 186 (L): H 8.953 8.953 7.966 0.987 RESID 187 (S): N 116.987 116.987 114.001 2.986 RESID 187 (S): HA 4.039 4.039 4.091 -0.052 RESID 187 (S): CA 63.302 63.302 62.006 1.296 RESID 187 (S): CB 62.760 62.760 62.964 -0.204 RESID 187 (S): H 8.935 8.935 8.663 0.272 RESID 188 (G): N 110.215 110.215 109.611 0.604 RESID 188 (G): CA 47.154 47.154 47.116 0.038 RESID 188 (G): H 8.228 8.228 8.066 0.162 RESID 189 (R): N 122.994 122.994 122.235 0.759 RESID 189 (R): HA 4.237 4.237 4.129 0.108 RESID 189 (R): CA 59.559 59.559 59.124 0.435 RESID 189 (R): CB 30.395 30.395 30.151 0.245 RESID 189 (R): H 7.838 7.838 7.518 0.320 RESID 190 (L): N 119.765 119.765 120.932 -1.167 RESID 190 (L): HA 4.238 4.238 4.069 0.169 RESID 190 (L): CA 58.219 58.219 58.094 0.125 RESID 190 (L): CB 41.242 41.242 41.944 -0.702 RESID 190 (L): H 8.791 8.791 7.782 1.009 RESID 191 (R): N 118.427 118.427 118.335 0.092 RESID 191 (R): HA 4.043 4.043 4.003 0.040 RESID 191 (R): CA 59.782 59.782 59.661 0.121 RESID 191 (R): CB 30.191 30.191 29.867 0.324 RESID 191 (R): H 8.305 8.305 8.858 -0.553 RESID 192 (A): N 119.414 119.414 121.839 -2.425 RESID 192 (A): HA 4.217 4.217 4.085 0.132 RESID 192 (A): CA 54.716 54.716 54.989 -0.273 RESID 192 (A): CB 18.165 18.165 18.447 -0.282 RESID 192 (A): H 7.414 7.414 7.362 0.052 RESID 193 (I): N 118.949 118.949 118.331 0.618 RESID 193 (I): HA 3.770 3.770 3.904 -0.134 RESID 193 (I): CA 64.838 64.838 63.595 1.243 RESID 193 (I): CB 39.446 39.446 37.989 1.457 RESID 193 (I): H 7.896 7.896 7.651 0.245 RESID 194 (L): N 116.435 116.435 118.449 -2.014 RESID 194 (L): HA 4.273 4.273 4.115 0.158 RESID 194 (L): CA 55.713 55.713 56.113 -0.400 RESID 194 (L): CB 40.471 40.471 41.457 -0.986 RESID 194 (L): H 8.296 8.296 8.296 -0.000 RESID 195 (Q): N 118.580 118.580 116.470 2.110 RESID 195 (Q): HA 4.335 4.335 3.917 0.418 RESID 195 (Q): CA 56.417 56.417 58.061 -1.644 RESID 195 (Q): CB 28.598 28.598 27.731 0.867 RESID 195 (Q): H 7.921 7.921 8.404 -0.483 RESID 196 (N): N 118.941 118.941 118.217 0.724 RESID 196 (N): HA 4.702 4.702 4.446 0.256 RESID 196 (N): CA 53.450 53.450 53.439 0.011 RESID 196 (N): CB 38.825 38.825 38.482 0.343 RESID 196 (N): H 8.078 8.078 8.586 -0.508 RESID 197 (Q): N 120.984 120.984 122.554 -1.570 RESID 197 (Q): HA 4.356 4.356 4.245 0.111 RESID 197 (Q): CA 56.166 56.166 57.333 -1.167 RESID 197 (Q): CB 29.496 29.496 29.376 0.120 RESID 197 (Q): H 8.526 8.526 8.699 -0.173 RESID 198 (G): N 109.565 109.565 106.820 2.745 RESID 198 (G): CA 45.384 45.384 45.265 0.119 RESID 198 (G): H 8.467 8.467 8.142 0.325 N HA C CA CB H RESID 3 (A): -1.544 -0.021 ----- 0.433 0.040 -0.080 RESID 4 (S): -0.443 0.140 ----- -1.024 -0.800 0.181 RESID 5 (P): ----- 0.013 ----- -0.221 0.178 ----- RESID 6 (A): -0.326 -0.054 ----- 0.308 -0.247 0.494 RESID 7 (S): -5.694 0.050 ----- -0.083 0.398 -0.209 RESID 8 (G): -2.257 ----- ----- 0.063 ----- -0.183 RESID 9 (P): ----- 0.165 ----- 0.296 0.299 ----- RESID 10 (R): -3.329 -0.082 ----- 0.385 -0.350 0.136 RESID 11 (H): ----- 0.106 ----- 0.037 0.037 ----- RESID 12 (L): -2.002 ----- ----- 0.602 1.373 0.174 RESID 13 (M): 2.258 -0.379 ----- -1.339 1.519 0.946 RESID 14 (D): 5.914 -0.803 ----- -0.403 1.763 -0.065 RESID 15 (P): ----- -0.360 ----- -0.153 -0.501 ----- RESID 16 (H): -1.382 -0.114 ----- -1.290 -0.427 0.001 RESID 17 (I): 3.877 -0.237 ----- -1.439 -0.977 -0.745 RESID 18 (F): -0.791 -0.191 ----- 0.232 0.383 -0.563 RESID 19 (T): -1.134 -0.545 ----- -0.071 -0.218 0.357 RESID 20 (S): -5.340 0.026 ----- -1.123 1.346 -0.929 RESID 21 (N): -2.279 0.104 ----- 2.555 3.515 -0.148 RESID 22 (F): 3.669 -0.367 ----- -0.560 -1.601 0.960 RESID 23 (N): -6.086 -0.262 ----- 0.478 -1.290 -1.378 RESID 24 (N): 1.394 0.123 ----- -1.793 0.959 -0.962 RESID 25 (G): -2.851 ----- ----- -0.042 ----- 0.232 RESID 26 (I): 5.181 -0.153 ----- 1.383 1.203 -0.774 RESID 27 (G): 3.537 ----- ----- 0.439 ----- 0.188 RESID 28 (R): -1.987 ----- ----- -1.823 ----- -1.977 RESID 29 (H): ----- ----- ----- 1.595 0.972 -0.077 RESID 30 (K): 1.049 0.210 ----- 2.040 1.511 0.224 RESID 31 (T): 4.885 0.553 ----- 0.017 ----- 1.407 RESID 32 (Y): -0.719 -0.053 ----- -0.263 2.131 -0.354 RESID 33 (L): 1.866 -0.288 ----- 1.597 1.242 0.067 RESID 34 (C): 0.677 0.081 ----- 0.958 1.554 0.635 RESID 35 (Y): -1.758 0.999 ----- -0.194 3.370 0.645 RESID 36 (E): -7.367 0.530 ----- 0.816 -0.252 -0.030 RESID 37 (V): -2.333 0.207 ----- 1.283 0.680 0.462 RESID 38 (E): 0.299 0.244 ----- -0.529 0.926 0.639 RESID 39 (R): 2.671 1.175 ----- 0.149 0.841 0.931 RESID 40 (L): 1.991 0.015 ----- -0.125 -3.342 0.842 RESID 41 (D): 0.690 -0.117 ----- -0.679 -2.052 0.018 RESID 42 (N): 0.034 0.084 ----- 1.281 -0.617 0.031 RESID 43 (G): 2.161 ----- ----- -0.322 ----- 0.067 RESID 44 (T): -4.640 0.386 ----- -2.019 1.730 0.074 RESID 45 (S): -4.391 -0.318 ----- -0.292 0.209 -0.034 RESID 46 (V): -2.497 0.050 ----- 0.704 0.906 0.570 RESID 47 (K): -0.285 -0.101 ----- 1.812 -0.280 0.326 RESID 48 (M): 0.437 0.515 ----- -0.418 -2.078 0.218 RESID 49 (D): 1.600 -0.086 ----- 0.012 0.077 -0.277 RESID 50 (Q): -1.000 ----- ----- ----- ----- 0.536 RESID 51 (H): ----- 0.370 ----- -1.888 ----- -0.129 RESID 52 (R): -2.431 0.720 ----- -0.385 0.894 0.282 RESID 53 (G): 1.432 ----- ----- 0.479 ----- 0.111 RESID 54 (F): -3.090 0.368 ----- -0.533 2.408 0.417 RESID 55 (L): -0.942 0.208 ----- 0.558 0.392 0.432 RESID 56 (H): 0.165 0.328 ----- 0.675 -0.690 0.404 RESID 57 (N): -2.026 -0.043 ----- 0.797 -1.058 0.717 RESID 58 (Q): 6.217 0.664 ----- -2.653 1.442 0.961 RESID 59 (A): ----- -0.194 ----- -0.025 -0.554 ----- RESID 60 (K): -0.005 -0.641 ----- 0.332 0.829 -0.093 RESID 61 (N): -0.602 -0.521 ----- 0.408 0.719 0.312 RESID 62 (L): 2.998 -0.575 ----- 1.693 -0.941 0.806 RESID 63 (L): -0.097 0.003 ----- -0.141 -0.276 -0.014 RESID 64 (C): -2.908 -0.308 ----- -0.969 -0.717 -0.256 RESID 65 (G): 0.158 ----- ----- 1.435 ----- 0.026 RESID 66 (F): 6.023 -0.051 ----- -1.587 4.399 0.100 RESID 67 (Y): 7.256 0.140 ----- 1.982 1.145 0.824 RESID 69 (R): -5.007 ----- ----- 2.550 -0.150 0.264 RESID 70 (H): 5.676 0.366 ----- 1.001 1.669 0.087 RESID 71 (A): -0.807 -0.607 ----- 2.010 -0.822 0.070 RESID 72 (E): 1.230 -0.553 ----- 1.702 -1.020 4.269 RESID 73 (L): -4.181 -0.474 ----- -0.451 -2.474 -0.162 RESID 74 (R): -1.262 ----- ----- -0.239 -0.671 0.187 RESID 75 (F): 0.483 -0.586 ----- 1.362 -0.993 0.164 RESID 76 (L): -0.852 0.269 ----- 1.428 -2.524 0.153 RESID 77 (D): -1.659 -0.259 ----- -0.131 -0.912 -0.161 RESID 78 (L): 3.656 -0.264 ----- -0.354 0.851 0.085 RESID 79 (V): -0.186 -0.366 ----- 0.945 0.130 0.377 RESID 80 (P): ----- -0.405 ----- 1.106 -1.035 ----- RESID 81 (S): -2.400 0.037 ----- -0.190 0.804 0.224 RESID 82 (L): -0.812 -0.562 ----- 0.996 -1.731 0.452 RESID 83 (Q): -3.295 -0.038 ----- -0.021 0.942 0.001 RESID 84 (L): -1.343 -0.296 ----- -1.558 -3.282 0.575 RESID 85 (D): 4.930 -0.134 ----- -0.406 1.731 0.272 RESID 86 (P): ----- 0.443 ----- -0.425 -0.510 ----- RESID 87 (A): 0.247 0.339 ----- -1.590 0.746 0.758 RESID 88 (Q): 3.583 0.039 ----- -1.002 0.075 0.144 RESID 89 (I): 0.847 0.109 ----- -1.445 0.034 -0.154 RESID 90 (Y): 0.306 0.185 ----- -1.204 -0.854 0.468 RESID 91 (R): -0.003 0.332 ----- -1.357 -0.674 0.685 RESID 92 (V): 2.823 -0.213 ----- -0.316 0.095 0.576 RESID 93 (T): -0.952 0.656 ----- -0.940 0.581 0.438 RESID 94 (W): -3.491 0.846 ----- -3.037 2.694 -0.032 RESID 95 (F): -0.458 0.703 ----- -0.506 -0.808 1.214 RESID 96 (I): 3.847 0.692 ----- -1.083 4.270 0.520 RESID 97 (S): 6.606 -1.209 ----- 2.073 -0.289 0.665 RESID 98 (W): -6.276 0.133 ----- -2.045 2.812 -1.188 RESID 99 (S): -2.546 ----- ----- 1.332 -1.816 -0.102 RESID 100 (P): ----- ----- ----- -1.920 2.390 ----- RESID 101 (C): 5.786 ----- ----- -0.196 0.960 0.475 RESID 102 (F): -8.751 ----- ----- 3.880 0.322 1.092 RESID 103 (S): -3.331 -0.498 ----- 1.345 -2.971 1.945 RESID 104 (W): -1.629 -0.959 ----- 0.203 -1.231 -0.576 RESID 105 (G): -2.012 ----- ----- -0.657 ----- -1.174 RESID 106 (C): -0.425 -0.910 ----- 5.681 2.292 -0.901 RESID 107 (A): -4.421 -0.247 ----- 1.793 0.296 0.062 RESID 108 (G): -3.397 ----- ----- -0.199 ----- 0.034 RESID 109 (E): 1.400 0.289 ----- -0.048 0.990 0.453 RESID 110 (V): 2.553 -0.095 ----- 1.239 -0.322 0.508 RESID 111 (R): -0.640 -0.166 ----- 0.106 -0.824 0.317 RESID 112 (A): -0.584 0.117 ----- 0.465 0.005 -0.021 RESID 113 (F): -0.328 0.229 ----- -0.248 0.128 0.392 RESID 114 (L): 0.525 -0.095 ----- -0.673 -1.241 0.757 RESID 115 (Q): 0.585 0.106 ----- -0.177 0.059 -0.190 RESID 116 (E): -0.159 -0.018 ----- 0.734 -0.139 -0.320 RESID 117 (N): 2.503 0.140 ----- -0.223 -0.143 -0.193 RESID 118 (T): -5.220 0.303 ----- 0.775 0.073 0.344 RESID 119 (H): 4.964 -0.316 ----- 1.272 1.164 1.170 RESID 120 (V): 2.014 -0.043 ----- 2.916 -1.454 0.185 RESID 121 (R): -1.593 0.347 ----- -1.328 -1.015 0.594 RESID 122 (L): -0.544 0.267 ----- 0.024 2.570 0.659 RESID 123 (R): 1.353 0.356 ----- -0.196 0.980 0.814 RESID 124 (I): -0.102 0.313 ----- 0.346 2.321 0.484 RESID 125 (F): 0.145 -0.351 ----- 0.460 -1.138 1.256 RESID 126 (A): -2.872 0.637 ----- -1.213 0.367 0.333 RESID 127 (A): -2.060 0.335 ----- 1.937 -0.231 -0.032 RESID 128 (R): -9.618 ----- ----- 0.014 4.120 -1.132 RESID 129 (I): -2.276 0.142 ----- 0.037 0.260 0.023 RESID 130 (Y): 3.494 0.926 ----- -1.037 -3.298 0.499 RESID 131 (D): -0.179 -1.402 ----- 1.412 -3.075 0.040 RESID 132 (Y): -4.173 -0.780 ----- -0.092 -0.157 -2.336 RESID 133 (D): -2.219 ----- ----- -1.414 2.078 -1.148 RESID 134 (P): ----- -0.380 ----- 0.065 -0.031 ----- RESID 135 (L): -0.574 0.753 ----- -3.292 -1.607 0.405 RESID 136 (Y): -2.039 0.134 ----- -0.023 -0.012 0.500 RESID 137 (K): 3.307 ----- ----- 0.674 -0.875 -0.304 RESID 138 (E): 3.925 ----- ----- 0.461 -1.661 1.063 RESID 139 (A): -3.257 -0.308 ----- 0.279 1.697 0.117 RESID 140 (L): -2.499 ----- ----- 0.082 -0.446 -0.490 RESID 141 (Q): -0.696 -0.373 ----- 0.882 -0.834 0.747 RESID 142 (M): -1.701 0.075 ----- -0.045 0.589 -0.035 RESID 143 (L): 0.574 0.251 ----- 0.773 -0.316 -0.178 RESID 144 (R): 1.238 0.570 ----- -0.376 -2.030 0.336 RESID 145 (D): 5.853 -0.105 ----- 0.479 -1.419 1.013 RESID 146 (A): -0.513 0.145 ----- -0.927 -0.590 -0.191 RESID 147 (G): -1.038 ----- ----- 0.039 ----- -0.073 RESID 148 (A): 2.360 0.252 ----- 0.279 -1.810 0.826 RESID 149 (Q): 2.357 -0.083 ----- -0.120 -0.816 -0.074 RESID 150 (V): 2.954 -0.077 ----- 0.902 0.887 0.136 RESID 151 (S): -1.475 0.309 ----- -0.088 -0.202 0.251 RESID 152 (I): 0.147 0.548 ----- -4.174 -2.044 0.004 RESID 153 (M): -7.781 -0.327 ----- 2.483 3.029 0.079 RESID 154 (T): -0.272 0.257 ----- 0.327 1.383 1.691 RESID 155 (Y): -1.210 0.017 ----- 2.162 1.040 0.752 RESID 156 (D): -1.366 0.326 ----- 0.381 0.574 -0.365 RESID 157 (E): -1.582 -0.075 ----- 1.183 2.126 -0.943 RESID 158 (F): -1.294 -0.102 ----- 1.736 1.178 -0.098 RESID 159 (K): -0.433 0.299 ----- -0.707 -0.286 0.341 RESID 160 (H): -2.314 -0.218 ----- 1.049 -1.683 0.007 RESID 161 (C): -0.679 0.627 ----- 1.444 1.672 0.157 RESID 162 (W): -0.557 0.324 ----- -0.172 -0.557 -0.111 RESID 163 (D): -3.856 0.288 ----- 1.176 1.167 0.423 RESID 164 (T): -1.286 -0.189 ----- 0.544 1.077 -0.047 RESID 165 (F): -2.281 0.029 ----- 0.511 0.421 1.058 RESID 166 (V): 0.338 -0.192 ----- 1.102 -3.116 -0.258 RESID 167 (D): 0.656 -0.626 ----- -2.495 -1.711 0.283 RESID 168 (H): 2.043 0.131 ----- -1.950 2.230 -0.666 RESID 169 (Q): 2.651 -0.235 ----- 0.163 -0.180 0.159 RESID 170 (G): 10.768 ----- ----- 0.460 ----- 6.426 RESID 171 (C): 1.649 -0.251 ----- 1.918 -1.197 1.199 RESID 172 (P): ----- -0.264 ----- -0.461 0.036 ----- RESID 173 (F): 0.287 -0.513 ----- -1.896 -0.676 0.496 RESID 174 (Q): 3.535 0.063 ----- -0.925 -0.098 0.011 RESID 175 (P): ----- -0.768 ----- -0.791 ----- ----- RESID 176 (W): -6.150 -0.130 ----- 0.257 -0.596 -1.478 RESID 177 (D): -0.098 -0.292 ----- 1.179 0.862 0.280 RESID 178 (G): 0.302 ----- ----- 0.525 ----- 0.857 RESID 179 (L): -1.767 0.189 ----- 1.940 0.183 -0.607 RESID 180 (D): 0.206 0.156 ----- -0.190 0.964 0.140 RESID 181 (E): 1.508 0.086 ----- 0.528 -0.541 0.304 RESID 182 (H): 0.981 0.407 ----- -0.151 -0.628 0.482 RESID 183 (S): 1.460 0.372 ----- 2.046 2.213 0.304 RESID 184 (Q): 0.913 0.179 ----- 0.114 0.114 0.659 RESID 185 (A): 1.195 0.143 ----- 0.391 0.172 0.661 RESID 186 (L): 1.316 0.337 ----- 0.143 1.221 0.987 RESID 187 (S): 2.986 -0.052 ----- 1.296 -0.204 0.272 RESID 188 (G): 0.604 ----- ----- 0.038 ----- 0.162 RESID 189 (R): 0.759 0.108 ----- 0.435 0.245 0.320 RESID 190 (L): -1.167 0.169 ----- 0.125 -0.702 1.009 RESID 191 (R): 0.092 0.040 ----- 0.121 0.324 -0.553 RESID 192 (A): -2.425 0.132 ----- -0.273 -0.282 0.052 RESID 193 (I): 0.618 -0.134 ----- 1.243 1.457 0.245 RESID 194 (L): -2.014 0.158 ----- -0.400 -0.986 -0.000 RESID 195 (Q): 2.110 0.418 ----- -1.644 0.867 -0.483 RESID 196 (N): 0.724 0.256 ----- 0.011 0.343 -0.508 RESID 197 (Q): -1.570 0.111 ----- -1.167 0.120 -0.173 RESID 198 (G): 2.745 ----- ----- 0.119 ----- 0.325 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 182 Average Difference: 0.161 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 193 Average Difference: -0.043 +/- 0.399 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: 1.248 ppm Count: 195 Average Difference: -0.134 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 178 Average Difference: -0.134 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.841 ppm Count: 184 Average Difference: -0.221 +/- 0.813 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.074 0.300 RESID 2 (E): CA 56.348 56.348 56.646 -0.298 RESID 2 (E): CB 30.453 30.453 30.208 0.245 RESID 3 (A): N 125.932 125.932 126.849 -0.917 RESID 3 (A): HA 4.350 4.350 4.696 -0.346 RESID 3 (A): CA 52.407 52.407 51.750 0.657 RESID 3 (A): CB 19.580 19.580 20.893 -1.313 RESID 3 (A): H 8.526 8.526 8.312 0.214 RESID 4 (S): N 116.729 116.729 120.647 -3.918 RESID 4 (S): HA 4.766 4.766 4.841 -0.075 RESID 4 (S): CA 56.283 56.283 56.071 0.212 RESID 4 (S): CB 63.278 63.278 62.984 0.294 RESID 4 (S): H 8.397 8.397 8.282 0.115 RESID 5 (P): HA 4.446 4.446 4.483 -0.037 RESID 5 (P): CA 63.306 63.306 63.203 0.103 RESID 5 (P): CB 32.097 32.097 32.170 -0.073 RESID 6 (A): N 124.236 124.236 126.310 -2.074 RESID 6 (A): HA 4.333 4.333 4.493 -0.160 RESID 6 (A): CA 52.563 52.563 51.900 0.663 RESID 6 (A): CB 19.334 19.334 19.884 -0.550 RESID 6 (A): H 8.411 8.411 8.345 0.066 RESID 7 (S): N 114.497 114.497 115.056 -0.559 RESID 7 (S): HA 4.475 4.475 4.273 0.202 RESID 7 (S): CA 58.258 58.258 58.274 -0.016 RESID 7 (S): CB 64.174 64.174 62.998 1.176 RESID 7 (S): H 8.195 8.195 8.129 0.066 RESID 8 (G): N 110.497 110.497 108.765 1.732 RESID 8 (G): CA 44.846 44.846 45.703 -0.856 RESID 8 (G): H 8.226 8.226 8.403 -0.177 RESID 9 (P): HA 4.449 4.449 4.369 0.080 RESID 9 (P): CA 63.434 63.434 62.823 0.611 RESID 9 (P): CB 32.193 32.193 31.561 0.633 RESID 10 (R): N 120.534 120.534 121.029 -0.495 RESID 10 (R): HA 4.341 4.341 3.960 0.381 RESID 10 (R): CA 56.016 56.016 56.752 -0.736 RESID 10 (R): CB 30.809 30.809 29.302 1.507 RESID 10 (R): H 8.469 8.469 8.041 0.428 RESID 11 (H): HA 4.825 4.825 4.750 0.075 RESID 11 (H): CA 55.461 55.461 55.005 0.456 RESID 11 (H): CB 30.191 30.191 30.188 0.003 RESID 12 (L): N 122.284 122.284 121.850 0.434 RESID 12 (L): CA 53.609 53.609 52.904 0.705 RESID 12 (L): CB 45.030 45.030 42.626 2.404 RESID 12 (L): H 8.250 8.250 7.929 0.321 RESID 13 (M): N 121.493 121.493 119.013 2.480 RESID 13 (M): HA 4.038 4.038 4.402 -0.364 RESID 13 (M): CA 54.449 54.449 55.433 -0.984 RESID 13 (M): CB 35.015 35.015 33.387 1.628 RESID 13 (M): H 8.955 8.955 7.947 1.008 RESID 14 (D): N 127.113 127.113 120.010 7.103 RESID 14 (D): HA 4.100 4.100 4.845 -0.745 RESID 14 (D): CA 52.456 52.456 52.099 0.357 RESID 14 (D): CB 42.510 42.510 40.275 2.235 RESID 14 (D): H 8.514 8.514 8.477 0.037 RESID 15 (P): HA 3.853 3.853 4.039 -0.186 RESID 15 (P): CA 66.654 66.654 66.238 0.416 RESID 15 (P): CB 31.651 31.651 31.716 -0.065 RESID 16 (H): N 115.776 115.776 115.732 0.044 RESID 16 (H): HA 4.278 4.278 4.545 -0.267 RESID 16 (H): CA 58.918 58.918 58.758 0.160 RESID 16 (H): CB 29.208 29.208 28.552 0.656 RESID 16 (H): H 8.591 8.591 7.399 1.192 RESID 17 (I): N 122.675 122.675 120.417 2.258 RESID 17 (I): HA 3.484 3.484 3.719 -0.235 RESID 17 (I): CA 63.226 63.226 64.532 -1.306 RESID 17 (I): CB 36.097 36.097 36.614 -0.517 RESID 17 (I): H 7.558 7.558 8.035 -0.477 RESID 18 (F): N 120.513 120.513 121.389 -0.876 RESID 18 (F): HA 4.003 4.003 4.332 -0.329 RESID 18 (F): CA 62.804 62.804 62.475 0.329 RESID 18 (F): CB 39.640 39.640 39.512 0.128 RESID 18 (F): H 7.831 7.831 8.085 -0.254 RESID 19 (T): N 114.555 114.555 114.645 -0.090 RESID 19 (T): HA 3.657 3.657 4.051 -0.394 RESID 19 (T): CA 66.485 66.485 66.395 0.090 RESID 19 (T): CB 68.345 68.345 68.262 0.083 RESID 19 (T): H 9.036 9.036 8.515 0.521 RESID 20 (S): N 113.030 113.030 115.440 -2.410 RESID 20 (S): HA 4.062 4.062 4.251 -0.189 RESID 20 (S): CA 60.610 60.610 60.977 -0.367 RESID 20 (S): CB 63.843 63.843 63.324 0.519 RESID 20 (S): H 7.809 7.809 8.482 -0.673 RESID 21 (N): N 115.629 115.629 121.499 -5.870 RESID 21 (N): HA 4.411 4.411 4.198 0.213 RESID 21 (N): CA 56.989 56.989 55.378 1.611 RESID 21 (N): CB 41.580 41.580 38.373 3.207 RESID 21 (N): H 7.362 7.362 7.659 -0.297 RESID 22 (F): N 117.773 117.773 115.214 2.559 RESID 22 (F): HA 4.273 4.273 4.523 -0.250 RESID 22 (F): CA 56.460 56.460 57.164 -0.705 RESID 22 (F): CB 37.830 37.830 39.020 -1.190 RESID 22 (F): H 8.296 8.296 8.098 0.198 RESID 23 (N): N 115.026 115.026 121.221 -6.195 RESID 23 (N): HA 4.529 4.529 4.396 0.133 RESID 23 (N): CA 53.642 53.642 53.603 0.039 RESID 23 (N): CB 36.623 36.623 38.566 -1.943 RESID 23 (N): H 6.097 6.097 7.418 -1.321 RESID 24 (N): N 122.900 122.900 126.262 -3.362 RESID 24 (N): HA 4.433 4.433 4.434 -0.001 RESID 24 (N): CA 53.273 53.273 53.653 -0.380 RESID 24 (N): CB 37.892 37.892 38.721 -0.829 RESID 24 (N): H 7.083 7.083 8.231 -1.148 RESID 25 (G): N 105.587 105.587 112.760 -7.173 RESID 25 (G): CA 44.865 44.865 44.802 0.063 RESID 25 (G): H 8.520 8.520 8.373 0.147 RESID 26 (I): N 120.182 120.182 118.073 2.109 RESID 26 (I): HA 4.174 4.174 4.527 -0.353 RESID 26 (I): CA 60.443 60.443 58.820 1.623 RESID 26 (I): CB 40.515 40.515 40.680 -0.165 RESID 26 (I): H 6.944 6.944 7.231 -0.287 RESID 27 (G): N 111.665 111.665 107.974 3.691 RESID 27 (G): CA 45.319 45.319 45.178 0.140 RESID 27 (G): H 8.457 8.457 8.281 0.176 RESID 28 (R): N 117.565 117.565 120.042 -2.477 RESID 28 (R): CA 53.565 53.565 55.967 -2.402 RESID 28 (R): H 6.741 6.741 7.687 -0.946 RESID 29 (H): CA 58.003 58.003 56.023 1.980 RESID 29 (H): CB 29.044 29.044 31.114 -2.070 RESID 29 (H): H 8.636 8.636 8.475 0.161 RESID 30 (K): N 119.344 119.344 120.595 -1.251 RESID 30 (K): HA 4.421 4.421 4.337 0.084 RESID 30 (K): CA 56.864 56.864 56.220 0.644 RESID 30 (K): CB 35.191 35.191 34.423 0.768 RESID 30 (K): H 7.870 7.870 8.233 -0.363 RESID 31 (T): N 118.233 118.233 116.255 1.978 RESID 31 (T): HA 4.125 4.125 3.781 0.344 RESID 31 (T): CA 63.175 63.175 62.697 0.478 RESID 31 (T): H 8.436 8.436 7.514 0.922 RESID 32 (Y): N 124.026 124.026 120.782 3.244 RESID 32 (Y): HA 4.936 4.936 5.086 -0.150 RESID 32 (Y): CA 57.501 57.501 57.064 0.437 RESID 32 (Y): CB 44.404 44.404 43.320 1.084 RESID 32 (Y): H 8.244 8.244 9.041 -0.797 RESID 33 (L): N 125.428 125.428 123.765 1.663 RESID 33 (L): HA 5.079 5.079 5.262 -0.183 RESID 33 (L): CA 54.838 54.838 53.520 1.318 RESID 33 (L): CB 46.984 46.984 44.979 2.005 RESID 33 (L): H 9.232 9.232 8.354 0.878 RESID 34 (C): N 125.975 125.975 125.744 0.231 RESID 34 (C): HA 5.006 5.006 4.963 0.043 RESID 34 (C): CA 57.145 57.145 56.603 0.542 RESID 34 (C): CB 28.302 28.302 27.050 1.252 RESID 34 (C): H 9.640 9.640 9.003 0.637 RESID 35 (Y): N 121.183 121.183 122.247 -1.064 RESID 35 (Y): HA 6.488 6.488 5.710 0.778 RESID 35 (Y): CA 54.782 54.782 54.652 0.130 RESID 35 (Y): CB 43.090 43.090 40.782 2.308 RESID 35 (Y): H 9.094 9.094 8.360 0.734 RESID 36 (E): N 115.538 115.538 120.976 -5.438 RESID 36 (E): HA 5.435 5.435 4.919 0.516 RESID 36 (E): CA 55.391 55.391 55.480 -0.089 RESID 36 (E): CB 34.544 34.544 34.753 -0.209 RESID 36 (E): H 8.977 8.977 8.507 0.470 RESID 37 (V): N 121.600 121.600 125.693 -4.093 RESID 37 (V): HA 5.159 5.159 4.420 0.739 RESID 37 (V): CA 62.048 62.048 62.701 -0.653 RESID 37 (V): CB 35.070 35.070 33.471 1.599 RESID 37 (V): H 9.271 9.271 8.833 0.438 RESID 38 (E): N 125.227 125.227 124.820 0.407 RESID 38 (E): HA 5.218 5.218 5.155 0.063 RESID 38 (E): CA 54.252 54.252 54.633 -0.381 RESID 38 (E): CB 34.927 34.927 34.059 0.868 RESID 38 (E): H 9.114 9.114 8.516 0.598 RESID 39 (R): N 124.872 124.872 122.980 1.892 RESID 39 (R): HA 5.365 5.365 4.383 0.982 RESID 39 (R): CA 55.247 55.247 54.916 0.331 RESID 39 (R): CB 32.565 32.565 32.731 -0.166 RESID 39 (R): H 9.215 9.215 8.424 0.791 RESID 40 (L): N 126.510 126.510 124.233 2.277 RESID 40 (L): HA 4.753 4.753 4.417 0.336 RESID 40 (L): CA 54.323 54.323 54.623 -0.300 RESID 40 (L): CB 40.843 40.843 43.915 -3.072 RESID 40 (L): H 8.659 8.659 7.760 0.899 RESID 41 (D): N 124.410 124.410 123.440 0.970 RESID 41 (D): HA 4.793 4.793 4.727 0.066 RESID 41 (D): CA 53.218 53.218 53.935 -0.717 RESID 41 (D): CB 41.733 41.733 42.634 -0.901 RESID 41 (D): H 8.575 8.575 8.141 0.434 RESID 42 (N): N 123.319 123.319 123.052 0.267 RESID 42 (N): HA 4.420 4.420 4.386 0.034 RESID 42 (N): CA 54.173 54.173 53.370 0.804 RESID 42 (N): CB 37.847 37.847 38.343 -0.496 RESID 42 (N): H 9.048 9.048 8.726 0.323 RESID 43 (G): N 106.044 106.044 103.270 2.774 RESID 43 (G): CA 45.394 45.394 45.438 -0.044 RESID 43 (G): H 8.548 8.548 8.317 0.231 RESID 44 (T): N 115.893 115.893 120.110 -4.217 RESID 44 (T): HA 4.524 4.524 4.361 0.163 RESID 44 (T): CA 61.285 61.285 62.576 -1.291 RESID 44 (T): CB 70.572 70.572 68.419 2.153 RESID 44 (T): H 7.833 7.833 7.824 0.009 RESID 45 (S): N 119.589 119.589 122.678 -3.089 RESID 45 (S): HA 4.804 4.804 4.986 -0.182 RESID 45 (S): CA 58.080 58.080 58.438 -0.358 RESID 45 (S): CB 64.265 64.265 64.283 -0.018 RESID 45 (S): H 8.590 8.590 8.488 0.102 RESID 46 (V): N 125.827 125.827 118.982 6.845 RESID 46 (V): HA 4.293 4.293 4.622 -0.329 RESID 46 (V): CA 61.843 61.843 60.334 1.508 RESID 46 (V): CB 33.517 33.517 34.233 -0.716 RESID 46 (V): H 9.034 9.034 8.716 0.318 RESID 47 (K): N 126.528 126.528 126.794 -0.266 RESID 47 (K): HA 4.285 4.285 4.695 -0.410 RESID 47 (K): CA 57.665 57.665 55.749 1.916 RESID 47 (K): CB 32.792 32.792 33.597 -0.805 RESID 47 (K): H 8.738 8.738 8.273 0.465 RESID 48 (M): N 122.645 122.645 121.651 0.994 RESID 48 (M): HA 5.195 5.195 4.714 0.481 RESID 48 (M): CA 54.747 54.747 54.902 -0.155 RESID 48 (M): CB 32.379 32.379 35.118 -2.739 RESID 48 (M): H 8.334 8.334 8.194 0.140 RESID 49 (D): N 123.713 123.713 119.129 4.584 RESID 49 (D): HA 4.424 4.424 4.534 -0.110 RESID 49 (D): CA 56.610 56.610 55.174 1.436 RESID 49 (D): CB 41.034 41.034 40.789 0.245 RESID 49 (D): H 8.575 8.575 8.634 -0.059 RESID 50 (Q): N 117.540 117.540 120.445 -2.905 RESID 50 (Q): H 9.110 9.110 8.549 0.561 RESID 51 (H): HA 5.151 5.151 4.785 0.366 RESID 51 (H): CA 54.834 54.834 56.157 -1.323 RESID 51 (H): H 8.031 8.031 8.389 -0.358 RESID 52 (R): N 117.888 117.888 117.869 0.019 RESID 52 (R): HA 5.237 5.237 5.028 0.209 RESID 52 (R): CA 55.055 55.055 54.262 0.793 RESID 52 (R): CB 33.054 33.054 33.268 -0.214 RESID 52 (R): H 7.685 7.685 7.580 0.105 RESID 53 (G): N 108.573 108.573 105.804 2.769 RESID 53 (G): CA 45.708 45.708 45.387 0.321 RESID 53 (G): H 7.529 7.529 7.150 0.379 RESID 54 (F): N 113.146 113.146 116.257 -3.111 RESID 54 (F): HA 5.995 5.995 5.576 0.419 RESID 54 (F): CA 55.856 55.856 55.904 -0.048 RESID 54 (F): CB 44.363 44.363 41.485 2.878 RESID 54 (F): H 8.287 8.287 7.895 0.392 RESID 55 (L): N 119.389 119.389 119.633 -0.244 RESID 55 (L): HA 4.695 4.695 4.150 0.545 RESID 55 (L): CA 53.712 53.712 52.281 1.431 RESID 55 (L): CB 46.628 46.628 46.294 0.334 RESID 55 (L): H 9.452 9.452 8.893 0.559 RESID 56 (H): N 114.176 114.176 114.782 -0.606 RESID 56 (H): HA 5.439 5.439 4.764 0.674 RESID 56 (H): CA 53.465 53.465 53.328 0.137 RESID 56 (H): CB 31.467 31.467 32.392 -0.925 RESID 56 (H): H 7.709 7.709 7.794 -0.085 RESID 57 (N): N 116.522 116.522 119.913 -3.391 RESID 57 (N): HA 4.415 4.415 4.219 0.196 RESID 57 (N): CA 54.184 54.184 55.279 -1.095 RESID 57 (N): CB 38.662 38.662 39.548 -0.886 RESID 57 (N): H 8.684 8.684 7.871 0.813 RESID 58 (Q): N 122.850 122.850 119.131 3.719 RESID 58 (Q): HA 4.389 4.389 3.894 0.495 RESID 58 (Q): CA 54.853 54.853 57.304 -2.451 RESID 58 (Q): CB 30.382 30.382 28.326 2.056 RESID 58 (Q): H 9.099 9.099 8.087 1.012 RESID 59 (A): HA 4.300 4.300 4.473 -0.173 RESID 59 (A): CA 52.504 52.504 50.905 1.599 RESID 59 (A): CB 19.421 19.421 21.247 -1.826 RESID 60 (K): N 119.998 119.998 123.954 -3.956 RESID 60 (K): HA 3.776 3.776 4.202 -0.426 RESID 60 (K): CA 56.301 56.301 57.028 -0.727 RESID 60 (K): CB 32.816 32.816 30.749 2.067 RESID 60 (K): H 8.344 8.344 8.587 -0.243 RESID 61 (N): N 119.688 119.688 120.938 -1.250 RESID 61 (N): HA 4.455 4.455 4.938 -0.483 RESID 61 (N): CA 52.904 52.904 53.322 -0.418 RESID 61 (N): CB 38.537 38.537 39.766 -1.229 RESID 61 (N): H 8.643 8.643 8.627 0.016 RESID 62 (L): N 124.761 124.761 122.216 2.545 RESID 62 (L): HA 3.934 3.934 4.373 -0.439 RESID 62 (L): CA 57.245 57.245 55.821 1.424 RESID 62 (L): CB 40.943 40.943 41.796 -0.853 RESID 62 (L): H 8.873 8.873 8.604 0.269 RESID 63 (L): N 120.312 120.312 120.055 0.257 RESID 63 (L): HA 4.199 4.199 4.158 0.041 RESID 63 (L): CA 57.077 57.077 57.187 -0.110 RESID 63 (L): CB 41.257 41.257 41.770 -0.513 RESID 63 (L): H 8.145 8.145 8.029 0.116 RESID 64 (C): N 113.898 113.898 118.351 -4.453 RESID 64 (C): HA 4.171 4.171 4.477 -0.306 RESID 64 (C): CA 57.784 57.784 58.412 -0.628 RESID 64 (C): CB 28.718 28.718 29.194 -0.476 RESID 64 (C): H 7.376 7.376 7.881 -0.505 RESID 65 (G): N 108.894 108.894 110.583 -1.689 RESID 65 (G): CA 45.983 45.983 44.628 1.355 RESID 65 (G): H 7.789 7.789 7.587 0.202 RESID 66 (F): N 118.711 118.711 116.811 1.900 RESID 66 (F): HA 3.917 3.917 4.022 -0.105 RESID 66 (F): CA 55.940 55.940 58.703 -2.763 RESID 66 (F): CB 40.268 40.268 38.311 1.957 RESID 66 (F): H 7.699 7.699 7.544 0.155 RESID 67 (Y): N 124.623 124.623 126.666 -2.043 RESID 67 (Y): HA 4.300 4.300 4.178 0.122 RESID 67 (Y): CA 58.764 58.764 57.837 0.927 RESID 67 (Y): CB 38.153 38.153 39.380 -1.227 RESID 67 (Y): H 8.568 8.568 8.435 0.133 RESID 69 (R): N 121.427 121.427 120.675 0.752 RESID 69 (R): CA 57.057 57.057 54.410 2.647 RESID 69 (R): CB 32.296 32.296 32.416 -0.120 RESID 69 (R): H 8.313 8.313 7.581 0.732 RESID 70 (H): N 128.351 128.351 121.384 6.967 RESID 70 (H): HA 4.782 4.782 4.467 0.315 RESID 70 (H): CA 56.716 56.716 57.252 -0.536 RESID 70 (H): CB 31.776 31.776 31.245 0.531 RESID 70 (H): H 9.182 9.182 8.907 0.275 RESID 71 (A): N 125.649 125.649 129.427 -3.778 RESID 71 (A): HA 3.357 3.357 3.888 -0.531 RESID 71 (A): CA 55.782 55.782 55.181 0.601 RESID 71 (A): CB 18.010 18.010 18.797 -0.787 RESID 71 (A): H 8.968 8.968 9.057 -0.089 RESID 72 (E): N 119.941 119.941 118.500 1.441 RESID 72 (E): HA 2.977 2.977 3.788 -0.811 RESID 72 (E): CA 60.956 60.956 59.177 1.779 RESID 72 (E): CB 28.006 28.006 29.201 -1.194 RESID 72 (E): H 12.692 12.692 8.586 4.106 RESID 73 (L): N 114.882 114.882 120.177 -5.295 RESID 73 (L): HA 3.585 3.585 4.051 -0.466 RESID 73 (L): CA 56.661 56.661 57.562 -0.901 RESID 73 (L): CB 39.245 39.245 41.604 -2.359 RESID 73 (L): H 6.637 6.637 8.322 -1.685 RESID 74 (R): N 117.799 117.799 118.612 -0.813 RESID 74 (R): CA 59.042 59.042 59.118 -0.076 RESID 74 (R): CB 29.175 29.175 30.063 -0.888 RESID 74 (R): H 7.556 7.556 7.483 0.073 RESID 75 (F): N 119.783 119.783 118.181 1.602 RESID 75 (F): HA 3.561 3.561 4.172 -0.611 RESID 75 (F): CA 61.674 61.674 59.842 1.832 RESID 75 (F): CB 38.038 38.038 39.170 -1.132 RESID 75 (F): H 8.233 8.233 7.561 0.672 RESID 76 (L): N 119.526 119.526 121.083 -1.557 RESID 76 (L): HA 3.558 3.558 3.626 -0.068 RESID 76 (L): CA 58.039 58.039 57.584 0.456 RESID 76 (L): CB 39.016 39.016 41.657 -2.641 RESID 76 (L): H 7.629 7.629 8.215 -0.586 RESID 77 (D): N 118.215 118.215 119.508 -1.293 RESID 77 (D): HA 4.158 4.158 4.403 -0.245 RESID 77 (D): CA 56.400 56.400 56.720 -0.320 RESID 77 (D): CB 40.368 40.368 40.938 -0.570 RESID 77 (D): H 8.190 8.190 7.619 0.571 RESID 78 (L): N 117.496 117.496 119.743 -2.247 RESID 78 (L): HA 4.290 4.290 4.263 0.027 RESID 78 (L): CA 54.985 54.985 55.120 -0.135 RESID 78 (L): CB 42.401 42.401 42.149 0.252 RESID 78 (L): H 7.252 7.252 7.559 -0.307 RESID 79 (V): N 120.915 120.915 122.222 -1.307 RESID 79 (V): HA 3.223 3.223 3.519 -0.296 RESID 79 (V): CA 68.528 68.528 68.122 0.406 RESID 79 (V): CB 29.120 29.120 28.739 0.381 RESID 79 (V): H 7.179 7.179 6.917 0.262 RESID 80 (P): HA 3.975 3.975 4.301 -0.326 RESID 80 (P): CA 66.787 66.787 65.290 1.497 RESID 80 (P): CB 29.808 29.808 31.134 -1.326 RESID 81 (S): N 112.727 112.727 112.459 0.268 RESID 81 (S): HA 4.314 4.314 4.264 0.050 RESID 81 (S): CA 60.618 60.618 60.640 -0.022 RESID 81 (S): CB 63.450 63.450 63.424 0.026 RESID 81 (S): H 7.828 7.828 7.771 0.057 RESID 82 (L): N 120.918 120.918 118.398 2.520 RESID 82 (L): HA 3.874 3.874 4.695 -0.821 RESID 82 (L): CA 55.492 55.492 54.881 0.611 RESID 82 (L): CB 40.211 40.211 43.782 -3.571 RESID 82 (L): H 7.912 7.912 7.746 0.166 RESID 83 (Q): N 111.397 111.397 117.512 -6.115 RESID 83 (Q): HA 3.808 3.808 3.973 -0.165 RESID 83 (Q): CA 56.166 56.166 56.230 -0.064 RESID 83 (Q): CB 26.668 26.668 26.540 0.128 RESID 83 (Q): H 7.458 7.458 7.737 -0.279 RESID 84 (L): N 118.520 118.520 121.237 -2.717 RESID 84 (L): HA 3.719 3.719 3.984 -0.265 RESID 84 (L): CA 54.742 54.742 55.019 -0.277 RESID 84 (L): CB 39.245 39.245 40.657 -1.412 RESID 84 (L): H 8.736 8.736 8.392 0.344 RESID 85 (D): N 126.187 126.187 126.745 -0.558 RESID 85 (D): HA 4.883 4.883 4.801 0.082 RESID 85 (D): CA 51.346 51.346 52.506 -1.160 RESID 85 (D): CB 42.948 42.948 42.218 0.730 RESID 85 (D): H 8.415 8.415 7.936 0.479 RESID 86 (P): HA 3.928 3.928 4.290 -0.362 RESID 86 (P): CA 63.638 63.638 63.444 0.194 RESID 86 (P): CB 31.286 31.286 31.780 -0.495 RESID 87 (A): N 121.030 121.030 122.596 -1.566 RESID 87 (A): HA 4.418 4.418 4.049 0.369 RESID 87 (A): CA 52.172 52.172 54.411 -2.239 RESID 87 (A): CB 19.348 19.348 18.788 0.560 RESID 87 (A): H 8.504 8.504 8.196 0.308 RESID 88 (Q): N 119.601 119.601 116.659 2.942 RESID 88 (Q): HA 4.522 4.522 4.419 0.103 RESID 88 (Q): CA 53.434 53.434 54.574 -1.139 RESID 88 (Q): CB 30.049 30.049 30.318 -0.269 RESID 88 (Q): H 8.125 8.125 8.157 -0.032 RESID 89 (I): N 118.195 118.195 119.681 -1.486 RESID 89 (I): HA 4.969 4.969 4.252 0.717 RESID 89 (I): CA 59.541 59.541 60.715 -1.174 RESID 89 (I): CB 39.252 39.252 38.836 0.416 RESID 89 (I): H 8.099 8.099 8.347 -0.248 RESID 90 (Y): N 122.421 122.421 122.606 -0.185 RESID 90 (Y): HA 5.361 5.361 5.084 0.277 RESID 90 (Y): CA 56.040 56.040 57.163 -1.123 RESID 90 (Y): CB 42.826 42.826 43.545 -0.719 RESID 90 (Y): H 8.892 8.892 8.075 0.817 RESID 91 (R): N 121.043 121.043 121.494 -0.451 RESID 91 (R): HA 5.243 5.243 4.934 0.309 RESID 91 (R): CA 54.535 54.535 55.615 -1.080 RESID 91 (R): CB 33.132 33.132 33.795 -0.663 RESID 91 (R): H 9.327 9.327 9.136 0.191 RESID 92 (V): N 132.287 132.287 128.572 3.715 RESID 92 (V): HA 4.924 4.924 5.131 -0.207 RESID 92 (V): CA 60.905 60.905 60.461 0.444 RESID 92 (V): CB 32.853 32.853 32.843 0.010 RESID 92 (V): H 9.668 9.668 8.451 1.217 RESID 93 (T): N 124.468 124.468 124.968 -0.500 RESID 93 (T): HA 5.264 5.264 4.614 0.650 RESID 93 (T): CA 61.616 61.616 62.915 -1.299 RESID 93 (T): CB 70.082 70.082 69.718 0.364 RESID 93 (T): H 9.381 9.381 9.184 0.197 RESID 94 (W): N 124.491 124.491 127.818 -3.327 RESID 94 (W): HA 5.666 5.666 4.811 0.855 RESID 94 (W): CA 52.205 52.205 55.156 -2.950 RESID 94 (W): CB 33.668 33.668 30.852 2.816 RESID 94 (W): H 9.071 9.071 9.069 0.002 RESID 95 (F): N 122.179 122.179 122.569 -0.390 RESID 95 (F): HA 5.670 5.670 4.999 0.671 RESID 95 (F): CA 56.774 56.774 57.239 -0.466 RESID 95 (F): CB 39.449 39.449 40.159 -0.710 RESID 95 (F): H 9.578 9.578 8.467 1.111 RESID 96 (I): N 125.072 125.072 122.272 2.800 RESID 96 (I): HA 5.973 5.973 5.325 0.648 RESID 96 (I): CA 58.427 58.427 59.651 -1.224 RESID 96 (I): CB 45.073 45.073 40.774 4.299 RESID 96 (I): H 9.816 9.816 9.377 0.439 RESID 97 (S): N 124.020 124.020 118.321 5.699 RESID 97 (S): HA 3.623 3.623 4.846 -1.223 RESID 97 (S): CA 61.750 61.750 60.228 1.522 RESID 97 (S): CB 63.711 63.711 64.150 -0.439 RESID 97 (S): H 9.156 9.156 8.505 0.651 RESID 98 (W): N 114.829 114.829 121.992 -7.163 RESID 98 (W): HA 5.339 5.339 5.240 0.099 RESID 98 (W): CA 54.671 54.671 56.973 -2.302 RESID 98 (W): CB 34.751 34.751 31.866 2.885 RESID 98 (W): H 6.619 6.619 8.031 -1.412 RESID 99 (S): N 115.444 115.444 118.958 -3.514 RESID 99 (S): CA 58.045 58.045 57.541 0.504 RESID 99 (S): CB 61.927 61.927 63.524 -1.597 RESID 99 (S): H 8.590 8.590 8.215 0.375 RESID 100 (P): CA 61.925 61.925 63.387 -1.462 RESID 100 (P): CB 34.796 34.796 32.405 2.391 RESID 101 (C): N 121.768 121.768 114.447 7.321 RESID 101 (C): CA 58.659 58.659 58.136 0.523 RESID 101 (C): CB 30.189 30.189 29.031 1.158 RESID 101 (C): H 8.686 8.686 8.422 0.264 RESID 102 (F): N 115.031 115.031 122.981 -7.950 RESID 102 (F): CA 58.960 58.960 56.978 1.982 RESID 102 (F): CB 40.157 40.157 42.557 -2.400 RESID 102 (F): H 9.318 9.318 7.868 1.450 RESID 103 (S): N 119.552 119.552 123.886 -4.334 RESID 103 (S): HA 3.713 3.713 4.116 -0.403 RESID 103 (S): CA 63.368 63.368 61.731 1.637 RESID 103 (S): CB 60.539 60.539 62.669 -2.130 RESID 103 (S): H 10.858 10.858 8.660 2.198 RESID 104 (W): N 117.909 117.909 122.718 -4.809 RESID 104 (W): HA 3.776 3.776 4.836 -1.060 RESID 104 (W): CA 59.214 59.214 59.355 -0.140 RESID 104 (W): CB 27.886 27.886 29.838 -1.952 RESID 104 (W): H 7.880 7.880 8.628 -0.748 RESID 105 (G): N 106.359 106.359 108.733 -2.374 RESID 105 (G): CA 46.081 46.081 46.855 -0.774 RESID 105 (G): H 7.468 7.468 8.797 -1.329 RESID 106 (C): N 120.359 120.359 121.321 -0.962 RESID 106 (C): HA 3.859 3.859 4.305 -0.446 RESID 106 (C): CA 67.102 67.102 63.172 3.930 RESID 106 (C): CB 28.718 28.718 26.270 2.449 RESID 106 (C): H 7.366 7.366 8.257 -0.891 RESID 107 (A): N 119.725 119.725 122.704 -2.979 RESID 107 (A): HA 3.865 3.865 3.990 -0.125 RESID 107 (A): CA 56.934 56.934 55.300 1.634 RESID 107 (A): CB 18.443 18.443 18.133 0.310 RESID 107 (A): H 8.719 8.719 8.529 0.190 RESID 108 (G): N 103.829 103.829 107.020 -3.191 RESID 108 (G): CA 46.894 46.894 47.078 -0.184 RESID 108 (G): H 8.555 8.555 8.428 0.127 RESID 109 (E): N 123.162 123.162 122.061 1.101 RESID 109 (E): HA 4.266 4.266 3.885 0.381 RESID 109 (E): CA 59.292 59.292 59.017 0.276 RESID 109 (E): CB 30.382 30.382 29.623 0.759 RESID 109 (E): H 8.023 8.023 7.510 0.513 RESID 110 (V): N 121.866 121.866 119.338 2.528 RESID 110 (V): HA 3.699 3.699 3.650 0.049 RESID 110 (V): CA 67.043 67.043 66.228 0.815 RESID 110 (V): CB 31.006 31.006 31.567 -0.561 RESID 110 (V): H 8.942 8.942 7.829 1.113 RESID 111 (R): N 120.587 120.587 120.504 0.083 RESID 111 (R): HA 3.786 3.786 3.835 -0.049 RESID 111 (R): CA 60.081 60.081 59.852 0.229 RESID 111 (R): CB 29.175 29.175 30.069 -0.894 RESID 111 (R): H 8.653 8.653 8.337 0.316 RESID 112 (A): N 120.687 120.687 121.792 -1.105 RESID 112 (A): HA 4.134 4.134 3.990 0.144 RESID 112 (A): CA 55.418 55.418 55.233 0.185 RESID 112 (A): CB 17.991 17.991 18.230 -0.239 RESID 112 (A): H 7.875 7.875 7.927 -0.052 RESID 113 (F): N 118.950 118.950 117.102 1.848 RESID 113 (F): HA 4.337 4.337 4.363 -0.026 RESID 113 (F): CA 61.376 61.376 60.978 0.398 RESID 113 (F): CB 39.387 39.387 39.230 0.157 RESID 113 (F): H 8.139 8.139 7.721 0.418 RESID 114 (L): N 120.595 120.595 117.937 2.658 RESID 114 (L): HA 3.800 3.800 4.050 -0.250 RESID 114 (L): CA 57.133 57.133 57.028 0.105 RESID 114 (L): CB 40.909 40.909 42.425 -1.516 RESID 114 (L): H 8.639 8.639 7.802 0.837 RESID 115 (Q): N 117.666 117.666 118.191 -0.525 RESID 115 (Q): HA 4.023 4.023 4.008 0.015 RESID 115 (Q): CA 58.386 58.386 58.758 -0.372 RESID 115 (Q): CB 28.538 28.538 28.626 -0.088 RESID 115 (Q): H 8.167 8.167 8.541 -0.374 RESID 116 (E): N 115.380 115.380 115.860 -0.480 RESID 116 (E): HA 4.322 4.322 4.398 -0.076 RESID 116 (E): CA 57.062 57.062 55.837 1.224 RESID 116 (E): CB 30.715 30.715 29.767 0.948 RESID 116 (E): H 7.448 7.448 7.662 -0.214 RESID 117 (N): N 119.831 119.831 118.397 1.434 RESID 117 (N): HA 5.065 5.065 4.684 0.381 RESID 117 (N): CA 52.185 52.185 53.230 -1.045 RESID 117 (N): CB 38.246 38.246 38.916 -0.670 RESID 117 (N): H 7.632 7.632 8.202 -0.570 RESID 118 (T): N 111.041 111.041 113.424 -2.383 RESID 118 (T): HA 4.317 4.317 4.044 0.273 RESID 118 (T): CA 64.081 64.081 64.267 -0.186 RESID 118 (T): CB 68.767 68.767 68.679 0.088 RESID 118 (T): H 8.054 8.054 7.800 0.254 RESID 119 (H): N 120.403 120.403 116.200 4.203 RESID 119 (H): HA 4.289 4.289 4.626 -0.337 RESID 119 (H): CA 56.601 56.601 55.588 1.013 RESID 119 (H): CB 30.320 30.320 29.261 1.059 RESID 119 (H): H 9.248 9.248 7.979 1.269 RESID 120 (V): N 120.001 120.001 118.473 1.528 RESID 120 (V): HA 4.526 4.526 4.669 -0.143 RESID 120 (V): CA 61.890 61.890 59.517 2.373 RESID 120 (V): CB 32.995 32.995 34.501 -1.506 RESID 120 (V): H 7.379 7.379 7.559 -0.180 RESID 121 (R): N 125.312 125.312 129.446 -4.134 RESID 121 (R): HA 4.810 4.810 4.475 0.335 RESID 121 (R): CA 53.067 53.067 55.414 -2.347 RESID 121 (R): CB 30.580 30.580 31.274 -0.694 RESID 121 (R): H 8.775 8.775 8.382 0.393 RESID 122 (L): N 125.483 125.483 128.417 -2.934 RESID 122 (L): HA 5.160 5.160 4.963 0.197 RESID 122 (L): CA 53.301 53.301 53.105 0.196 RESID 122 (L): CB 46.672 46.672 44.008 2.664 RESID 122 (L): H 9.345 9.345 8.726 0.619 RESID 123 (R): N 127.748 127.748 125.378 2.370 RESID 123 (R): HA 4.736 4.736 4.220 0.516 RESID 123 (R): CA 54.167 54.167 54.965 -0.798 RESID 123 (R): CB 32.812 32.812 30.861 1.951 RESID 123 (R): H 9.053 9.053 8.209 0.844 RESID 124 (I): N 123.665 123.665 124.217 -0.552 RESID 124 (I): HA 4.442 4.442 4.153 0.289 RESID 124 (I): CA 60.759 60.759 58.451 2.308 RESID 124 (I): CB 41.893 41.893 38.033 3.860 RESID 124 (I): H 9.019 9.019 8.486 0.533 RESID 125 (F): N 126.320 126.320 126.353 -0.033 RESID 125 (F): HA 5.165 5.165 5.459 -0.294 RESID 125 (F): CA 55.914 55.914 55.676 0.238 RESID 125 (F): CB 40.819 40.819 41.722 -0.903 RESID 125 (F): H 9.359 9.359 8.123 1.236 RESID 126 (A): N 124.526 124.526 127.673 -3.147 RESID 126 (A): HA 5.816 5.816 5.182 0.634 RESID 126 (A): CA 48.870 48.870 50.183 -1.313 RESID 126 (A): CB 20.334 20.334 19.683 0.651 RESID 126 (A): H 9.091 9.091 8.628 0.463 RESID 127 (A): N 126.272 126.272 128.769 -2.497 RESID 127 (A): HA 4.751 4.751 4.438 0.313 RESID 127 (A): CA 55.468 55.468 53.718 1.750 RESID 127 (A): CB 19.605 19.605 19.704 -0.099 RESID 127 (A): H 9.049 9.049 9.137 -0.088 RESID 128 (R): N 108.570 108.570 117.536 -8.966 RESID 128 (R): CA 54.414 54.414 55.132 -0.718 RESID 128 (R): CB 37.206 37.206 33.574 3.632 RESID 128 (R): H 6.741 6.741 7.849 -1.108 RESID 129 (I): N 121.285 121.285 123.099 -1.814 RESID 129 (I): HA 4.291 4.291 4.226 0.065 RESID 129 (I): CA 60.867 60.867 60.870 -0.003 RESID 129 (I): CB 38.829 38.829 38.187 0.642 RESID 129 (I): H 8.340 8.340 8.329 0.012 RESID 130 (Y): N 130.143 130.143 128.957 1.186 RESID 130 (Y): HA 5.335 5.335 4.529 0.806 RESID 130 (Y): CA 56.926 56.926 57.431 -0.505 RESID 130 (Y): CB 38.163 38.163 40.632 -2.469 RESID 130 (Y): H 8.870 8.870 8.540 0.330 RESID 131 (D): N 123.662 123.662 123.911 -0.249 RESID 131 (D): HA 3.667 3.667 4.883 -1.216 RESID 131 (D): CA 54.713 54.713 53.130 1.583 RESID 131 (D): CB 38.901 38.901 42.829 -3.928 RESID 131 (D): H 8.123 8.123 7.909 0.214 RESID 132 (Y): N 116.852 116.852 114.803 2.049 RESID 132 (Y): HA 3.915 3.915 4.624 -0.709 RESID 132 (Y): CA 59.468 59.468 58.436 1.032 RESID 132 (Y): CB 39.037 39.037 38.277 0.760 RESID 132 (Y): H 6.448 6.448 8.414 -1.966 RESID 133 (D): N 116.930 116.930 121.037 -4.107 RESID 133 (D): CA 50.165 50.165 51.059 -0.894 RESID 133 (D): CB 42.782 42.782 40.484 2.298 RESID 133 (D): H 7.005 7.005 7.465 -0.460 RESID 134 (P): HA 4.103 4.103 4.350 -0.247 RESID 134 (P): CA 63.701 63.701 64.126 -0.425 RESID 134 (P): CB 32.090 32.090 31.991 0.099 RESID 135 (L): N 120.252 120.252 117.744 2.508 RESID 135 (L): HA 4.698 4.698 3.820 0.878 RESID 135 (L): CA 54.381 54.381 56.879 -2.498 RESID 135 (L): CB 39.744 39.744 41.231 -1.488 RESID 135 (L): H 8.456 8.456 7.751 0.705 RESID 136 (Y): N 117.432 117.432 119.020 -1.588 RESID 136 (Y): HA 4.061 4.061 3.857 0.204 RESID 136 (Y): CA 61.058 61.058 60.445 0.613 RESID 136 (Y): CB 37.580 37.580 37.251 0.329 RESID 136 (Y): H 8.028 8.028 7.653 0.375 RESID 137 (K): N 122.000 122.000 118.969 3.031 RESID 137 (K): CA 60.299 60.299 59.233 1.066 RESID 137 (K): CB 30.798 30.798 31.555 -0.757 RESID 137 (K): H 7.503 7.503 7.484 0.019 RESID 138 (E): N 121.833 121.833 118.814 3.019 RESID 138 (E): CA 59.841 59.841 59.020 0.821 RESID 138 (E): CB 27.469 27.469 29.468 -1.999 RESID 138 (E): H 8.752 8.752 7.720 1.032 RESID 139 (A): N 119.592 119.592 121.235 -1.643 RESID 139 (A): HA 3.846 3.846 4.144 -0.298 RESID 139 (A): CA 55.140 55.140 54.866 0.274 RESID 139 (A): CB 20.255 20.255 18.512 1.743 RESID 139 (A): H 7.682 7.682 7.610 0.072 RESID 140 (L): N 116.268 116.268 119.643 -3.375 RESID 140 (L): CA 58.193 58.193 57.808 0.385 RESID 140 (L): CB 41.095 41.095 41.342 -0.247 RESID 140 (L): H 7.175 7.175 7.960 -0.785 RESID 141 (Q): N 117.550 117.550 117.639 -0.089 RESID 141 (Q): HA 3.719 3.719 4.077 -0.358 RESID 141 (Q): CA 59.051 59.051 58.947 0.104 RESID 141 (Q): CB 27.594 27.594 28.887 -1.294 RESID 141 (Q): H 8.322 8.322 7.705 0.617 RESID 142 (M): N 118.520 118.520 120.306 -1.786 RESID 142 (M): HA 4.135 4.135 4.305 -0.170 RESID 142 (M): CA 59.051 59.051 58.750 0.301 RESID 142 (M): CB 33.170 33.170 32.853 0.317 RESID 142 (M): H 8.241 8.241 8.527 -0.286 RESID 143 (L): N 118.659 118.659 119.392 -0.733 RESID 143 (L): HA 4.292 4.292 4.086 0.206 RESID 143 (L): CA 58.115 58.115 57.827 0.288 RESID 143 (L): CB 41.377 41.377 41.695 -0.318 RESID 143 (L): H 7.932 7.932 7.725 0.207 RESID 144 (R): N 121.294 121.294 120.127 1.167 RESID 144 (R): HA 4.426 4.426 3.882 0.544 RESID 144 (R): CA 58.989 58.989 59.526 -0.537 RESID 144 (R): CB 28.108 28.108 29.731 -1.623 RESID 144 (R): H 7.968 7.968 7.760 0.208 RESID 145 (D): N 122.553 122.553 118.509 4.044 RESID 145 (D): HA 4.429 4.429 4.445 -0.016 RESID 145 (D): CA 56.578 56.578 56.435 0.143 RESID 145 (D): CB 39.590 39.590 40.145 -0.555 RESID 145 (D): H 8.868 8.868 7.963 0.905 RESID 146 (A): N 120.102 120.102 119.776 0.326 RESID 146 (A): HA 4.418 4.418 4.246 0.172 RESID 146 (A): CA 52.034 52.034 52.797 -0.763 RESID 146 (A): CB 19.295 19.295 18.916 0.379 RESID 146 (A): H 7.737 7.737 7.946 -0.209 RESID 147 (G): N 105.039 105.039 105.925 -0.886 RESID 147 (G): CA 44.864 44.864 45.010 -0.146 RESID 147 (G): H 7.966 7.966 8.022 -0.056 RESID 148 (A): N 124.181 124.181 124.504 -0.323 RESID 148 (A): HA 4.689 4.689 3.962 0.727 RESID 148 (A): CA 51.459 51.459 52.808 -1.349 RESID 148 (A): CB 18.479 18.479 19.429 -0.950 RESID 148 (A): H 8.051 8.051 7.939 0.112 RESID 149 (Q): N 122.185 122.185 118.537 3.648 RESID 149 (Q): HA 4.439 4.439 4.498 -0.059 RESID 149 (Q): CA 54.955 54.955 55.262 -0.307 RESID 149 (Q): CB 29.421 29.421 30.676 -1.255 RESID 149 (Q): H 7.953 7.953 7.839 0.114 RESID 150 (V): N 127.399 127.399 126.108 1.291 RESID 150 (V): HA 4.752 4.752 4.786 -0.034 RESID 150 (V): CA 61.439 61.439 61.487 -0.048 RESID 150 (V): CB 33.178 33.178 33.001 0.177 RESID 150 (V): H 8.658 8.658 8.476 0.182 RESID 151 (S): N 120.616 120.616 120.252 0.364 RESID 151 (S): HA 5.179 5.179 4.905 0.274 RESID 151 (S): CA 56.981 56.981 56.927 0.054 RESID 151 (S): CB 66.538 66.538 66.890 -0.352 RESID 151 (S): H 8.737 8.737 8.252 0.485 RESID 152 (I): N 123.180 123.180 123.331 -0.151 RESID 152 (I): HA 5.147 5.147 4.537 0.610 RESID 152 (I): CA 56.518 56.518 60.889 -4.372 RESID 152 (I): CB 37.080 37.080 39.181 -2.101 RESID 152 (I): H 8.672 8.672 8.707 -0.035 RESID 153 (M): N 123.477 123.477 129.370 -5.893 RESID 153 (M): HA 3.886 3.886 4.306 -0.420 RESID 153 (M): CA 59.053 59.053 56.439 2.614 RESID 153 (M): CB 34.793 34.793 32.459 2.334 RESID 153 (M): H 8.314 8.314 8.179 0.135 RESID 154 (T): N 117.621 117.621 119.750 -2.129 RESID 154 (T): HA 4.951 4.951 4.650 0.301 RESID 154 (T): CA 60.436 60.436 60.734 -0.298 RESID 154 (T): CB 72.370 72.370 70.880 1.490 RESID 154 (T): H 9.630 9.630 8.058 1.572 RESID 155 (Y): N 121.751 121.751 125.703 -3.952 RESID 155 (Y): HA 4.099 4.099 4.203 -0.104 RESID 155 (Y): CA 64.439 64.439 62.380 2.059 RESID 155 (Y): CB 39.286 39.286 38.403 0.883 RESID 155 (Y): H 9.769 9.769 9.034 0.735 RESID 156 (D): N 115.555 115.555 117.065 -1.510 RESID 156 (D): HA 4.108 4.108 3.878 0.230 RESID 156 (D): CA 58.260 58.260 57.902 0.358 RESID 156 (D): CB 40.618 40.618 40.219 0.399 RESID 156 (D): H 8.230 8.230 8.406 -0.176 RESID 157 (E): N 117.678 117.678 119.803 -2.125 RESID 157 (E): HA 3.870 3.870 4.108 -0.238 RESID 157 (E): CA 60.507 60.507 59.495 1.012 RESID 157 (E): CB 31.048 31.048 29.149 1.899 RESID 157 (E): H 7.470 7.470 8.179 -0.709 RESID 158 (F): N 119.869 119.869 120.300 -0.431 RESID 158 (F): HA 3.829 3.829 4.033 -0.204 RESID 158 (F): CA 62.776 62.776 62.319 0.457 RESID 158 (F): CB 39.907 39.907 38.895 1.012 RESID 158 (F): H 8.077 8.077 8.466 -0.389 RESID 159 (K): N 118.859 118.859 120.232 -1.373 RESID 159 (K): HA 3.917 3.917 3.888 0.029 RESID 159 (K): CA 59.231 59.231 60.042 -0.811 RESID 159 (K): CB 31.963 31.963 32.395 -0.432 RESID 159 (K): H 8.273 8.273 7.646 0.627 RESID 160 (H): N 115.889 115.889 119.482 -3.593 RESID 160 (H): HA 4.159 4.159 4.145 0.014 RESID 160 (H): CA 59.981 59.981 58.756 1.225 RESID 160 (H): CB 27.930 27.930 28.945 -1.015 RESID 160 (H): H 7.695 7.695 7.707 -0.012 RESID 161 (C): N 118.188 118.188 117.735 0.453 RESID 161 (C): HA 3.789 3.789 3.219 0.570 RESID 161 (C): CA 63.794 63.794 63.885 -0.091 RESID 161 (C): CB 27.886 27.886 26.706 1.180 RESID 161 (C): H 7.885 7.885 8.042 -0.157 RESID 162 (W): N 122.741 122.741 122.373 0.368 RESID 162 (W): HA 3.764 3.764 3.400 0.364 RESID 162 (W): CA 59.717 59.717 60.158 -0.441 RESID 162 (W): CB 28.593 28.593 28.477 0.116 RESID 162 (W): H 8.040 8.040 8.359 -0.319 RESID 163 (D): N 113.796 113.796 118.809 -5.013 RESID 163 (D): HA 4.126 4.126 3.908 0.218 RESID 163 (D): CA 56.929 56.929 56.231 0.698 RESID 163 (D): CB 40.535 40.535 40.208 0.327 RESID 163 (D): H 8.319 8.319 8.198 0.121 RESID 164 (T): N 112.008 112.008 115.183 -3.175 RESID 164 (T): HA 3.803 3.803 4.031 -0.228 RESID 164 (T): CA 65.164 65.164 64.094 1.070 RESID 164 (T): CB 70.171 70.171 68.863 1.308 RESID 164 (T): H 7.494 7.494 7.356 0.138 RESID 165 (F): N 115.079 115.079 118.175 -3.096 RESID 165 (F): HA 4.535 4.535 4.498 0.037 RESID 165 (F): CA 57.969 57.969 56.630 1.339 RESID 165 (F): CB 40.368 40.368 39.646 0.722 RESID 165 (F): H 8.235 8.235 7.771 0.464 RESID 166 (V): N 118.432 118.432 118.255 0.177 RESID 166 (V): HA 4.025 4.025 4.095 -0.070 RESID 166 (V): CA 61.001 61.001 59.983 1.018 RESID 166 (V): CB 31.355 31.355 35.639 -4.284 RESID 166 (V): H 6.838 6.838 6.756 0.082 RESID 167 (D): N 126.263 126.263 123.374 2.889 RESID 167 (D): HA 3.848 3.848 4.408 -0.560 RESID 167 (D): CA 51.630 51.630 53.389 -1.759 RESID 167 (D): CB 38.080 38.080 39.711 -1.631 RESID 167 (D): H 8.498 8.498 8.066 0.432 RESID 168 (H): N 119.890 119.890 117.655 2.235 RESID 168 (H): HA 4.346 4.346 4.187 0.159 RESID 168 (H): CA 56.575 56.575 58.690 -2.115 RESID 168 (H): CB 32.462 32.462 30.015 2.447 RESID 168 (H): H 6.977 6.977 7.011 -0.034 RESID 169 (Q): N 119.254 119.254 116.329 2.925 RESID 169 (Q): HA 3.723 3.723 3.945 -0.222 RESID 169 (Q): CA 56.770 56.770 56.664 0.106 RESID 169 (Q): CB 26.521 26.521 27.402 -0.881 RESID 169 (Q): H 9.126 9.126 8.919 0.207 RESID 170 (G): N 111.911 111.911 100.779 11.132 RESID 170 (G): CA 44.824 44.824 44.175 0.649 RESID 170 (G): H 11.556 11.556 5.152 6.404 RESID 171 (C): N 123.390 123.390 121.525 1.865 RESID 171 (C): HA 4.716 4.716 4.943 -0.227 RESID 171 (C): CA 57.785 57.785 55.940 1.845 RESID 171 (C): CB 27.904 27.904 29.193 -1.289 RESID 171 (C): H 8.044 8.044 6.826 1.218 RESID 172 (P): HA 4.618 4.618 4.816 -0.198 RESID 172 (P): CA 61.858 61.858 62.721 -0.863 RESID 172 (P): CB 32.529 32.529 32.254 0.275 RESID 173 (F): N 121.101 121.101 124.001 -2.900 RESID 173 (F): HA 2.656 2.656 3.997 -1.341 RESID 173 (F): CA 57.541 57.541 57.136 0.405 RESID 173 (F): CB 38.746 38.746 38.797 -0.051 RESID 173 (F): H 8.842 8.842 7.410 1.432 RESID 174 (Q): N 129.493 129.493 124.893 4.600 RESID 174 (Q): HA 4.317 4.317 4.230 0.087 RESID 174 (Q): CA 50.795 50.795 51.388 -0.593 RESID 174 (Q): CB 29.097 29.097 27.963 1.134 RESID 174 (Q): H 7.250 7.250 7.686 -0.436 RESID 175 (P): HA 2.914 2.914 3.865 -0.951 RESID 175 (P): CA 62.423 62.423 62.438 -0.014 RESID 176 (W): N 118.133 118.133 122.431 -4.298 RESID 176 (W): HA 4.633 4.633 4.859 -0.226 RESID 176 (W): CA 55.162 55.162 55.008 0.154 RESID 176 (W): CB 28.889 28.889 29.400 -0.511 RESID 176 (W): H 5.591 5.591 7.147 -1.556 RESID 177 (D): N 121.814 121.814 121.517 0.297 RESID 177 (D): HA 4.397 4.397 4.693 -0.296 RESID 177 (D): CA 56.172 56.172 54.442 1.730 RESID 177 (D): CB 40.675 40.675 39.691 0.984 RESID 177 (D): H 8.848 8.848 8.558 0.290 RESID 178 (G): N 111.875 111.875 110.433 1.442 RESID 178 (G): CA 45.666 45.666 45.498 0.168 RESID 178 (G): H 8.987 8.987 8.070 0.917 RESID 179 (L): N 121.470 121.470 123.675 -2.205 RESID 179 (L): HA 4.488 4.488 4.298 0.190 RESID 179 (L): CA 60.782 60.782 58.509 2.273 RESID 179 (L): CB 42.229 42.229 41.809 0.419 RESID 179 (L): H 7.148 7.148 7.923 -0.775 RESID 180 (D): N 119.476 119.476 118.788 0.688 RESID 180 (D): HA 4.492 4.492 4.357 0.135 RESID 180 (D): CA 57.939 57.939 56.974 0.965 RESID 180 (D): CB 40.713 40.713 39.525 1.188 RESID 180 (D): H 8.874 8.874 8.570 0.304 RESID 181 (E): N 122.379 122.379 120.770 1.609 RESID 181 (E): HA 4.012 4.012 3.871 0.141 RESID 181 (E): CA 59.969 59.969 60.128 -0.159 RESID 181 (E): CB 28.926 28.926 29.262 -0.336 RESID 181 (E): H 8.712 8.712 8.245 0.467 RESID 182 (H): N 118.572 118.572 117.972 0.600 RESID 182 (H): HA 4.754 4.754 4.280 0.474 RESID 182 (H): CA 59.029 59.029 59.248 -0.220 RESID 182 (H): CB 28.848 28.848 29.454 -0.606 RESID 182 (H): H 8.854 8.854 8.444 0.410 RESID 183 (S): N 116.329 116.329 114.738 1.591 RESID 183 (S): HA 4.554 4.554 4.102 0.452 RESID 183 (S): CA 63.604 63.604 61.734 1.870 RESID 183 (S): CB 65.216 65.216 62.855 2.361 RESID 183 (S): H 8.665 8.665 8.182 0.483 RESID 184 (Q): N 122.215 122.215 122.262 -0.047 RESID 184 (Q): HA 4.247 4.247 4.081 0.166 RESID 184 (Q): CA 58.960 58.960 58.560 0.400 RESID 184 (Q): CB 28.935 28.935 28.815 0.120 RESID 184 (Q): H 8.714 8.714 7.793 0.921 RESID 185 (A): N 124.432 124.432 122.887 1.545 RESID 185 (A): HA 4.284 4.284 4.036 0.248 RESID 185 (A): CA 55.469 55.469 55.146 0.323 RESID 185 (A): CB 18.374 18.374 18.230 0.144 RESID 185 (A): H 8.258 8.258 8.059 0.199 RESID 186 (L): N 119.941 119.941 118.278 1.663 RESID 186 (L): HA 4.212 4.212 3.843 0.369 RESID 186 (L): CA 58.216 58.216 58.269 -0.053 RESID 186 (L): CB 42.764 42.764 41.667 1.097 RESID 186 (L): H 8.953 8.953 8.505 0.448 RESID 187 (S): N 116.987 116.987 113.761 3.226 RESID 187 (S): HA 4.039 4.039 4.164 -0.125 RESID 187 (S): CA 63.302 63.302 61.736 1.566 RESID 187 (S): CB 62.760 62.760 62.821 -0.061 RESID 187 (S): H 8.935 8.935 8.342 0.593 RESID 188 (G): N 110.215 110.215 109.786 0.429 RESID 188 (G): CA 47.154 47.154 46.503 0.651 RESID 188 (G): H 8.228 8.228 8.161 0.067 RESID 189 (R): N 122.994 122.994 122.652 0.342 RESID 189 (R): HA 4.237 4.237 3.969 0.268 RESID 189 (R): CA 59.559 59.559 59.607 -0.048 RESID 189 (R): CB 30.395 30.395 30.202 0.193 RESID 189 (R): H 7.838 7.838 7.562 0.276 RESID 190 (L): N 119.765 119.765 120.269 -0.504 RESID 190 (L): HA 4.238 4.238 4.102 0.136 RESID 190 (L): CA 58.219 58.219 58.420 -0.201 RESID 190 (L): CB 41.242 41.242 42.028 -0.786 RESID 190 (L): H 8.791 8.791 7.853 0.938 RESID 191 (R): N 118.427 118.427 118.969 -0.542 RESID 191 (R): HA 4.043 4.043 3.906 0.137 RESID 191 (R): CA 59.782 59.782 59.532 0.250 RESID 191 (R): CB 30.191 30.191 29.816 0.375 RESID 191 (R): H 8.305 8.305 7.957 0.348 RESID 192 (A): N 119.414 119.414 121.936 -2.522 RESID 192 (A): HA 4.217 4.217 4.176 0.041 RESID 192 (A): CA 54.716 54.716 54.890 -0.174 RESID 192 (A): CB 18.165 18.165 18.133 0.032 RESID 192 (A): H 7.414 7.414 7.626 -0.212 RESID 193 (I): N 118.949 118.949 118.029 0.920 RESID 193 (I): HA 3.770 3.770 3.815 -0.045 RESID 193 (I): CA 64.838 64.838 63.943 0.895 RESID 193 (I): CB 39.446 39.446 37.695 1.751 RESID 193 (I): H 7.896 7.896 7.494 0.402 RESID 194 (L): N 116.435 116.435 117.869 -1.434 RESID 194 (L): HA 4.273 4.273 4.101 0.172 RESID 194 (L): CA 55.713 55.713 57.010 -1.297 RESID 194 (L): CB 40.471 40.471 42.434 -1.964 RESID 194 (L): H 8.296 8.296 7.612 0.684 RESID 195 (Q): N 118.580 118.580 116.409 2.171 RESID 195 (Q): HA 4.335 4.335 4.473 -0.138 RESID 195 (Q): CA 56.417 56.417 55.998 0.419 RESID 195 (Q): CB 28.598 28.598 30.885 -2.287 RESID 195 (Q): H 7.921 7.921 8.519 -0.598 RESID 196 (N): N 118.941 118.941 113.384 5.557 RESID 196 (N): HA 4.702 4.702 4.873 -0.171 RESID 196 (N): CA 53.450 53.450 53.395 0.055 RESID 196 (N): CB 38.825 38.825 39.010 -0.185 RESID 196 (N): H 8.078 8.078 8.400 -0.322 RESID 197 (Q): N 120.984 120.984 120.045 0.939 RESID 197 (Q): HA 4.356 4.356 4.533 -0.177 RESID 197 (Q): CA 56.166 56.166 55.858 0.309 RESID 197 (Q): CB 29.496 29.496 31.497 -2.001 RESID 197 (Q): H 8.526 8.526 8.237 0.289 RESID 198 (G): N 109.565 109.565 106.951 2.614 RESID 198 (G): CA 45.384 45.384 45.555 -0.171 RESID 198 (G): H 8.467 8.467 8.003 0.464 N HA C CA CB H RESID 3 (A): -0.917 -0.346 ----- 0.657 -1.313 0.214 RESID 4 (S): -3.918 -0.075 ----- 0.212 0.294 0.115 RESID 5 (P): ----- -0.037 ----- 0.103 -0.073 ----- RESID 6 (A): -2.074 -0.160 ----- 0.663 -0.550 0.066 RESID 7 (S): -0.559 0.202 ----- -0.016 1.176 0.066 RESID 8 (G): 1.732 ----- ----- -0.856 ----- -0.177 RESID 9 (P): ----- 0.080 ----- 0.611 0.633 ----- RESID 10 (R): -0.495 0.381 ----- -0.736 1.507 0.428 RESID 11 (H): ----- 0.075 ----- 0.456 0.003 ----- RESID 12 (L): 0.434 ----- ----- 0.705 2.404 0.321 RESID 13 (M): 2.480 -0.364 ----- -0.984 1.628 1.008 RESID 14 (D): 7.103 -0.745 ----- 0.357 2.235 0.037 RESID 15 (P): ----- -0.186 ----- 0.416 -0.065 ----- RESID 16 (H): 0.044 -0.267 ----- 0.160 0.656 1.192 RESID 17 (I): 2.258 -0.235 ----- -1.306 -0.517 -0.477 RESID 18 (F): -0.876 -0.329 ----- 0.329 0.128 -0.254 RESID 19 (T): -0.090 -0.394 ----- 0.090 0.083 0.521 RESID 20 (S): -2.410 -0.189 ----- -0.367 0.519 -0.673 RESID 21 (N): -5.870 0.213 ----- 1.611 3.207 -0.297 RESID 22 (F): 2.559 -0.250 ----- -0.705 -1.190 0.198 RESID 23 (N): -6.195 0.133 ----- 0.039 -1.943 -1.321 RESID 24 (N): -3.362 -0.001 ----- -0.380 -0.829 -1.148 RESID 25 (G): -7.173 ----- ----- 0.063 ----- 0.147 RESID 26 (I): 2.109 -0.353 ----- 1.623 -0.165 -0.287 RESID 27 (G): 3.691 ----- ----- 0.140 ----- 0.176 RESID 28 (R): -2.477 ----- ----- -2.402 ----- -0.946 RESID 29 (H): ----- ----- ----- 1.980 -2.070 0.161 RESID 30 (K): -1.251 0.084 ----- 0.644 0.768 -0.363 RESID 31 (T): 1.978 0.344 ----- 0.478 ----- 0.922 RESID 32 (Y): 3.244 -0.150 ----- 0.437 1.084 -0.797 RESID 33 (L): 1.663 -0.183 ----- 1.318 2.005 0.878 RESID 34 (C): 0.231 0.043 ----- 0.542 1.252 0.637 RESID 35 (Y): -1.064 0.778 ----- 0.130 2.308 0.734 RESID 36 (E): -5.438 0.516 ----- -0.089 -0.209 0.470 RESID 37 (V): -4.093 0.739 ----- -0.653 1.599 0.438 RESID 38 (E): 0.407 0.063 ----- -0.381 0.868 0.598 RESID 39 (R): 1.892 0.982 ----- 0.331 -0.166 0.791 RESID 40 (L): 2.277 0.336 ----- -0.300 -3.072 0.899 RESID 41 (D): 0.970 0.066 ----- -0.717 -0.901 0.434 RESID 42 (N): 0.267 0.034 ----- 0.804 -0.496 0.323 RESID 43 (G): 2.774 ----- ----- -0.044 ----- 0.231 RESID 44 (T): -4.217 0.163 ----- -1.291 2.153 0.009 RESID 45 (S): -3.089 -0.182 ----- -0.358 -0.018 0.102 RESID 46 (V): 6.845 -0.329 ----- 1.508 -0.716 0.318 RESID 47 (K): -0.266 -0.410 ----- 1.916 -0.805 0.465 RESID 48 (M): 0.994 0.481 ----- -0.155 -2.739 0.140 RESID 49 (D): 4.584 -0.110 ----- 1.436 0.245 -0.059 RESID 50 (Q): -2.905 ----- ----- ----- ----- 0.561 RESID 51 (H): ----- 0.366 ----- -1.323 ----- -0.358 RESID 52 (R): 0.019 0.209 ----- 0.793 -0.214 0.105 RESID 53 (G): 2.769 ----- ----- 0.321 ----- 0.379 RESID 54 (F): -3.111 0.419 ----- -0.048 2.878 0.392 RESID 55 (L): -0.244 0.545 ----- 1.431 0.334 0.559 RESID 56 (H): -0.606 0.674 ----- 0.137 -0.925 -0.085 RESID 57 (N): -3.391 0.196 ----- -1.095 -0.886 0.813 RESID 58 (Q): 3.719 0.495 ----- -2.451 2.056 1.012 RESID 59 (A): ----- -0.173 ----- 1.599 -1.826 ----- RESID 60 (K): -3.956 -0.426 ----- -0.727 2.067 -0.243 RESID 61 (N): -1.250 -0.483 ----- -0.418 -1.229 0.016 RESID 62 (L): 2.545 -0.439 ----- 1.424 -0.853 0.269 RESID 63 (L): 0.257 0.041 ----- -0.110 -0.513 0.116 RESID 64 (C): -4.453 -0.306 ----- -0.628 -0.476 -0.505 RESID 65 (G): -1.689 ----- ----- 1.355 ----- 0.202 RESID 66 (F): 1.900 -0.105 ----- -2.763 1.957 0.155 RESID 67 (Y): -2.043 0.122 ----- 0.927 -1.227 0.133 RESID 69 (R): 0.752 ----- ----- 2.647 -0.120 0.732 RESID 70 (H): 6.967 0.315 ----- -0.536 0.531 0.275 RESID 71 (A): -3.778 -0.531 ----- 0.601 -0.787 -0.089 RESID 72 (E): 1.441 -0.811 ----- 1.779 -1.194 4.106 RESID 73 (L): -5.295 -0.466 ----- -0.901 -2.359 -1.685 RESID 74 (R): -0.813 ----- ----- -0.076 -0.888 0.073 RESID 75 (F): 1.602 -0.611 ----- 1.832 -1.132 0.672 RESID 76 (L): -1.557 -0.068 ----- 0.456 -2.641 -0.586 RESID 77 (D): -1.293 -0.245 ----- -0.320 -0.570 0.571 RESID 78 (L): -2.247 0.027 ----- -0.135 0.252 -0.307 RESID 79 (V): -1.307 -0.296 ----- 0.406 0.381 0.262 RESID 80 (P): ----- -0.326 ----- 1.497 -1.326 ----- RESID 81 (S): 0.268 0.050 ----- -0.022 0.026 0.057 RESID 82 (L): 2.520 -0.821 ----- 0.611 -3.571 0.166 RESID 83 (Q): -6.115 -0.165 ----- -0.064 0.128 -0.279 RESID 84 (L): -2.717 -0.265 ----- -0.277 -1.412 0.344 RESID 85 (D): -0.558 0.082 ----- -1.160 0.730 0.479 RESID 86 (P): ----- -0.362 ----- 0.194 -0.495 ----- RESID 87 (A): -1.566 0.369 ----- -2.239 0.560 0.308 RESID 88 (Q): 2.942 0.103 ----- -1.139 -0.269 -0.032 RESID 89 (I): -1.486 0.717 ----- -1.174 0.416 -0.248 RESID 90 (Y): -0.185 0.277 ----- -1.123 -0.719 0.817 RESID 91 (R): -0.451 0.309 ----- -1.080 -0.663 0.191 RESID 92 (V): 3.715 -0.207 ----- 0.444 0.010 1.217 RESID 93 (T): -0.500 0.650 ----- -1.299 0.364 0.197 RESID 94 (W): -3.327 0.855 ----- -2.950 2.816 0.002 RESID 95 (F): -0.390 0.671 ----- -0.466 -0.710 1.111 RESID 96 (I): 2.800 0.648 ----- -1.224 4.299 0.439 RESID 97 (S): 5.699 -1.223 ----- 1.522 -0.439 0.651 RESID 98 (W): -7.163 0.099 ----- -2.302 2.885 -1.412 RESID 99 (S): -3.514 ----- ----- 0.504 -1.597 0.375 RESID 100 (P): ----- ----- ----- -1.462 2.391 ----- RESID 101 (C): 7.321 ----- ----- 0.523 1.158 0.264 RESID 102 (F): -7.950 ----- ----- 1.982 -2.400 1.450 RESID 103 (S): -4.334 -0.403 ----- 1.637 -2.130 2.198 RESID 104 (W): -4.809 -1.060 ----- -0.140 -1.952 -0.748 RESID 105 (G): -2.374 ----- ----- -0.774 ----- -1.329 RESID 106 (C): -0.962 -0.446 ----- 3.930 2.449 -0.891 RESID 107 (A): -2.979 -0.125 ----- 1.634 0.310 0.190 RESID 108 (G): -3.191 ----- ----- -0.184 ----- 0.127 RESID 109 (E): 1.101 0.381 ----- 0.276 0.759 0.513 RESID 110 (V): 2.528 0.049 ----- 0.815 -0.561 1.113 RESID 111 (R): 0.083 -0.049 ----- 0.229 -0.894 0.316 RESID 112 (A): -1.105 0.144 ----- 0.185 -0.239 -0.052 RESID 113 (F): 1.848 -0.026 ----- 0.398 0.157 0.418 RESID 114 (L): 2.658 -0.250 ----- 0.105 -1.516 0.837 RESID 115 (Q): -0.525 0.015 ----- -0.372 -0.088 -0.374 RESID 116 (E): -0.480 -0.076 ----- 1.224 0.948 -0.214 RESID 117 (N): 1.434 0.381 ----- -1.045 -0.670 -0.570 RESID 118 (T): -2.383 0.273 ----- -0.186 0.088 0.254 RESID 119 (H): 4.203 -0.337 ----- 1.013 1.059 1.269 RESID 120 (V): 1.528 -0.143 ----- 2.373 -1.506 -0.180 RESID 121 (R): -4.134 0.335 ----- -2.347 -0.694 0.393 RESID 122 (L): -2.934 0.197 ----- 0.196 2.664 0.619 RESID 123 (R): 2.370 0.516 ----- -0.798 1.951 0.844 RESID 124 (I): -0.552 0.289 ----- 2.308 3.860 0.533 RESID 125 (F): -0.033 -0.294 ----- 0.238 -0.903 1.236 RESID 126 (A): -3.147 0.634 ----- -1.313 0.651 0.463 RESID 127 (A): -2.497 0.313 ----- 1.750 -0.099 -0.088 RESID 128 (R): -8.966 ----- ----- -0.718 3.632 -1.108 RESID 129 (I): -1.814 0.065 ----- -0.003 0.642 0.012 RESID 130 (Y): 1.186 0.806 ----- -0.505 -2.469 0.330 RESID 131 (D): -0.249 -1.216 ----- 1.583 -3.928 0.214 RESID 132 (Y): 2.049 -0.709 ----- 1.032 0.760 -1.966 RESID 133 (D): -4.107 ----- ----- -0.894 2.298 -0.460 RESID 134 (P): ----- -0.247 ----- -0.425 0.099 ----- RESID 135 (L): 2.508 0.878 ----- -2.498 -1.488 0.705 RESID 136 (Y): -1.588 0.204 ----- 0.613 0.329 0.375 RESID 137 (K): 3.031 ----- ----- 1.066 -0.757 0.019 RESID 138 (E): 3.019 ----- ----- 0.821 -1.999 1.032 RESID 139 (A): -1.643 -0.298 ----- 0.274 1.743 0.072 RESID 140 (L): -3.375 ----- ----- 0.385 -0.247 -0.785 RESID 141 (Q): -0.089 -0.358 ----- 0.104 -1.294 0.617 RESID 142 (M): -1.786 -0.170 ----- 0.301 0.317 -0.286 RESID 143 (L): -0.733 0.206 ----- 0.288 -0.318 0.207 RESID 144 (R): 1.167 0.544 ----- -0.537 -1.623 0.208 RESID 145 (D): 4.044 -0.016 ----- 0.143 -0.555 0.905 RESID 146 (A): 0.326 0.172 ----- -0.763 0.379 -0.209 RESID 147 (G): -0.886 ----- ----- -0.146 ----- -0.056 RESID 148 (A): -0.323 0.727 ----- -1.349 -0.950 0.112 RESID 149 (Q): 3.648 -0.059 ----- -0.307 -1.255 0.114 RESID 150 (V): 1.291 -0.034 ----- -0.048 0.177 0.182 RESID 151 (S): 0.364 0.274 ----- 0.054 -0.352 0.485 RESID 152 (I): -0.151 0.610 ----- -4.372 -2.101 -0.035 RESID 153 (M): -5.893 -0.420 ----- 2.614 2.334 0.135 RESID 154 (T): -2.129 0.301 ----- -0.298 1.490 1.572 RESID 155 (Y): -3.952 -0.104 ----- 2.059 0.883 0.735 RESID 156 (D): -1.510 0.230 ----- 0.358 0.399 -0.176 RESID 157 (E): -2.125 -0.238 ----- 1.012 1.899 -0.709 RESID 158 (F): -0.431 -0.204 ----- 0.457 1.012 -0.389 RESID 159 (K): -1.373 0.029 ----- -0.811 -0.432 0.627 RESID 160 (H): -3.593 0.014 ----- 1.225 -1.015 -0.012 RESID 161 (C): 0.453 0.570 ----- -0.091 1.180 -0.157 RESID 162 (W): 0.368 0.364 ----- -0.441 0.116 -0.319 RESID 163 (D): -5.013 0.218 ----- 0.698 0.327 0.121 RESID 164 (T): -3.175 -0.228 ----- 1.070 1.308 0.138 RESID 165 (F): -3.096 0.037 ----- 1.339 0.722 0.464 RESID 166 (V): 0.177 -0.070 ----- 1.018 -4.284 0.082 RESID 167 (D): 2.889 -0.560 ----- -1.759 -1.631 0.432 RESID 168 (H): 2.235 0.159 ----- -2.115 2.447 -0.034 RESID 169 (Q): 2.925 -0.222 ----- 0.106 -0.881 0.207 RESID 170 (G): 11.132 ----- ----- 0.649 ----- 6.404 RESID 171 (C): 1.865 -0.227 ----- 1.845 -1.289 1.218 RESID 172 (P): ----- -0.198 ----- -0.863 0.275 ----- RESID 173 (F): -2.900 -1.341 ----- 0.405 -0.051 1.432 RESID 174 (Q): 4.600 0.087 ----- -0.593 1.134 -0.436 RESID 175 (P): ----- -0.951 ----- -0.014 ----- ----- RESID 176 (W): -4.298 -0.226 ----- 0.154 -0.511 -1.556 RESID 177 (D): 0.297 -0.296 ----- 1.730 0.984 0.290 RESID 178 (G): 1.442 ----- ----- 0.168 ----- 0.917 RESID 179 (L): -2.205 0.190 ----- 2.273 0.419 -0.775 RESID 180 (D): 0.688 0.135 ----- 0.965 1.188 0.304 RESID 181 (E): 1.609 0.141 ----- -0.159 -0.336 0.467 RESID 182 (H): 0.600 0.474 ----- -0.220 -0.606 0.410 RESID 183 (S): 1.591 0.452 ----- 1.870 2.361 0.483 RESID 184 (Q): -0.047 0.166 ----- 0.400 0.120 0.921 RESID 185 (A): 1.545 0.248 ----- 0.323 0.144 0.199 RESID 186 (L): 1.663 0.369 ----- -0.053 1.097 0.448 RESID 187 (S): 3.226 -0.125 ----- 1.566 -0.061 0.593 RESID 188 (G): 0.429 ----- ----- 0.651 ----- 0.067 RESID 189 (R): 0.342 0.268 ----- -0.048 0.193 0.276 RESID 190 (L): -0.504 0.136 ----- -0.201 -0.786 0.938 RESID 191 (R): -0.542 0.137 ----- 0.250 0.375 0.348 RESID 192 (A): -2.522 0.041 ----- -0.174 0.032 -0.212 RESID 193 (I): 0.920 -0.045 ----- 0.895 1.751 0.402 RESID 194 (L): -1.434 0.172 ----- -1.297 -1.964 0.684 RESID 195 (Q): 2.171 -0.138 ----- 0.419 -2.287 -0.598 RESID 196 (N): 5.557 -0.171 ----- 0.055 -0.185 -0.322 RESID 197 (Q): 0.939 -0.177 ----- 0.309 -2.001 0.289 RESID 198 (G): 2.614 ----- ----- -0.171 ----- 0.464 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 182 Average Difference: 0.276 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 193 Average Difference: -0.042 +/- 0.409 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: 1.146 ppm Count: 195 Average Difference: -0.123 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 178 Average Difference: -0.025 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.846 ppm Count: 184 Average Difference: -0.238 +/- 0.814 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 3.962 0.412 RESID 2 (E): CA 56.348 56.348 57.952 -1.604 RESID 2 (E): CB 30.453 30.453 28.855 1.598 RESID 3 (A): N 125.932 125.932 122.021 3.911 RESID 3 (A): HA 4.350 4.350 4.109 0.241 RESID 3 (A): CA 52.407 52.407 52.318 0.089 RESID 3 (A): CB 19.580 19.580 18.855 0.725 RESID 3 (A): H 8.526 8.526 8.169 0.357 RESID 4 (S): N 116.729 116.729 118.831 -2.102 RESID 4 (S): HA 4.766 4.766 4.571 0.195 RESID 4 (S): CA 56.283 56.283 56.453 -0.170 RESID 4 (S): CB 63.278 63.278 63.846 -0.568 RESID 4 (S): H 8.397 8.397 7.923 0.474 RESID 5 (P): HA 4.446 4.446 4.430 0.016 RESID 5 (P): CA 63.306 63.306 63.286 0.020 RESID 5 (P): CB 32.097 32.097 32.090 0.007 RESID 6 (A): N 124.236 124.236 118.891 5.345 RESID 6 (A): HA 4.333 4.333 3.909 0.424 RESID 6 (A): CA 52.563 52.563 53.458 -0.895 RESID 6 (A): CB 19.334 19.334 17.720 1.614 RESID 6 (A): H 8.411 8.411 8.376 0.035 RESID 7 (S): N 114.497 114.497 114.877 -0.380 RESID 7 (S): HA 4.475 4.475 4.145 0.330 RESID 7 (S): CA 58.258 58.258 58.390 -0.132 RESID 7 (S): CB 64.174 64.174 62.257 1.917 RESID 7 (S): H 8.195 8.195 8.089 0.106 RESID 8 (G): N 110.497 110.497 113.132 -2.635 RESID 8 (G): CA 44.846 44.846 45.514 -0.668 RESID 8 (G): H 8.226 8.226 8.659 -0.433 RESID 9 (P): HA 4.449 4.449 4.250 0.199 RESID 9 (P): CA 63.434 63.434 64.066 -0.632 RESID 9 (P): CB 32.193 32.193 30.973 1.220 RESID 10 (R): N 120.534 120.534 122.752 -2.218 RESID 10 (R): HA 4.341 4.341 4.186 0.155 RESID 10 (R): CA 56.016 56.016 55.315 0.702 RESID 10 (R): CB 30.809 30.809 32.856 -2.047 RESID 10 (R): H 8.469 8.469 8.209 0.260 RESID 11 (H): HA 4.825 4.825 4.691 0.134 RESID 11 (H): CA 55.461 55.461 55.499 -0.038 RESID 11 (H): CB 30.191 30.191 29.623 0.568 RESID 12 (L): N 122.284 122.284 122.787 -0.503 RESID 12 (L): CA 53.609 53.609 53.800 -0.190 RESID 12 (L): CB 45.030 45.030 43.583 1.447 RESID 12 (L): H 8.250 8.250 7.813 0.437 RESID 13 (M): N 121.493 121.493 117.291 4.202 RESID 13 (M): HA 4.038 4.038 4.464 -0.426 RESID 13 (M): CA 54.449 54.449 54.895 -0.446 RESID 13 (M): CB 35.015 35.015 32.232 2.783 RESID 13 (M): H 8.955 8.955 8.493 0.462 RESID 14 (D): N 127.113 127.113 122.920 4.193 RESID 14 (D): HA 4.100 4.100 4.698 -0.598 RESID 14 (D): CA 52.456 52.456 54.602 -2.146 RESID 14 (D): CB 42.510 42.510 42.348 0.162 RESID 14 (D): H 8.514 8.514 8.704 -0.190 RESID 15 (P): HA 3.853 3.853 4.213 -0.360 RESID 15 (P): CA 66.654 66.654 66.253 0.401 RESID 15 (P): CB 31.651 31.651 32.110 -0.459 RESID 16 (H): N 115.776 115.776 116.974 -1.198 RESID 16 (H): HA 4.278 4.278 4.512 -0.234 RESID 16 (H): CA 58.918 58.918 59.974 -1.056 RESID 16 (H): CB 29.208 29.208 29.850 -0.642 RESID 16 (H): H 8.591 8.591 8.293 0.298 RESID 17 (I): N 122.675 122.675 118.932 3.743 RESID 17 (I): HA 3.484 3.484 3.598 -0.114 RESID 17 (I): CA 63.226 63.226 64.915 -1.689 RESID 17 (I): CB 36.097 36.097 36.994 -0.897 RESID 17 (I): H 7.558 7.558 8.140 -0.582 RESID 18 (F): N 120.513 120.513 121.082 -0.569 RESID 18 (F): HA 4.003 4.003 4.257 -0.254 RESID 18 (F): CA 62.804 62.804 62.369 0.435 RESID 18 (F): CB 39.640 39.640 39.525 0.115 RESID 18 (F): H 7.831 7.831 8.205 -0.374 RESID 19 (T): N 114.555 114.555 115.163 -0.608 RESID 19 (T): HA 3.657 3.657 4.242 -0.585 RESID 19 (T): CA 66.485 66.485 66.738 -0.253 RESID 19 (T): CB 68.345 68.345 68.655 -0.310 RESID 19 (T): H 9.036 9.036 8.462 0.574 RESID 20 (S): N 113.030 113.030 115.302 -2.272 RESID 20 (S): HA 4.062 4.062 4.248 -0.186 RESID 20 (S): CA 60.610 60.610 61.053 -0.443 RESID 20 (S): CB 63.843 63.843 63.199 0.644 RESID 20 (S): H 7.809 7.809 8.242 -0.433 RESID 21 (N): N 115.629 115.629 119.888 -4.259 RESID 21 (N): HA 4.411 4.411 4.377 0.034 RESID 21 (N): CA 56.989 56.989 55.131 1.858 RESID 21 (N): CB 41.580 41.580 38.445 3.135 RESID 21 (N): H 7.362 7.362 7.616 -0.254 RESID 22 (F): N 117.773 117.773 113.696 4.077 RESID 22 (F): HA 4.273 4.273 4.679 -0.406 RESID 22 (F): CA 56.460 56.460 57.303 -0.843 RESID 22 (F): CB 37.830 37.830 39.383 -1.553 RESID 22 (F): H 8.296 8.296 7.558 0.738 RESID 23 (N): N 115.026 115.026 120.568 -5.542 RESID 23 (N): HA 4.529 4.529 4.755 -0.226 RESID 23 (N): CA 53.642 53.642 53.957 -0.315 RESID 23 (N): CB 36.623 36.623 39.432 -2.809 RESID 23 (N): H 6.097 6.097 7.886 -1.789 RESID 24 (N): N 122.900 122.900 116.187 6.713 RESID 24 (N): HA 4.433 4.433 4.678 -0.245 RESID 24 (N): CA 53.273 53.273 52.599 0.673 RESID 24 (N): CB 37.892 37.892 40.100 -2.208 RESID 24 (N): H 7.083 7.083 8.084 -1.001 RESID 25 (G): N 105.587 105.587 110.035 -4.448 RESID 25 (G): CA 44.865 44.865 46.218 -1.353 RESID 25 (G): H 8.520 8.520 8.591 -0.071 RESID 26 (I): N 120.182 120.182 117.410 2.772 RESID 26 (I): HA 4.174 4.174 4.377 -0.203 RESID 26 (I): CA 60.443 60.443 58.023 2.420 RESID 26 (I): CB 40.515 40.515 39.629 0.886 RESID 26 (I): H 6.944 6.944 7.759 -0.815 RESID 27 (G): N 111.665 111.665 106.353 5.312 RESID 27 (G): CA 45.319 45.319 44.328 0.991 RESID 27 (G): H 8.457 8.457 7.756 0.701 RESID 28 (R): N 117.565 117.565 119.929 -2.364 RESID 28 (R): CA 53.565 53.565 56.566 -3.001 RESID 28 (R): H 6.741 6.741 8.432 -1.691 RESID 29 (H): CA 58.003 58.003 55.593 2.410 RESID 29 (H): CB 29.044 29.044 30.703 -1.659 RESID 29 (H): H 8.636 8.636 8.678 -0.042 RESID 30 (K): N 119.344 119.344 117.385 1.959 RESID 30 (K): HA 4.421 4.421 4.555 -0.134 RESID 30 (K): CA 56.864 56.864 55.763 1.101 RESID 30 (K): CB 35.191 35.191 31.636 3.555 RESID 30 (K): H 7.870 7.870 7.960 -0.090 RESID 31 (T): N 118.233 118.233 115.397 2.836 RESID 31 (T): HA 4.125 4.125 3.937 0.188 RESID 31 (T): CA 63.175 63.175 63.800 -0.625 RESID 31 (T): H 8.436 8.436 7.564 0.872 RESID 32 (Y): N 124.026 124.026 122.038 1.988 RESID 32 (Y): HA 4.936 4.936 4.873 0.063 RESID 32 (Y): CA 57.501 57.501 57.630 -0.129 RESID 32 (Y): CB 44.404 44.404 42.201 2.203 RESID 32 (Y): H 8.244 8.244 9.216 -0.972 RESID 33 (L): N 125.428 125.428 123.455 1.973 RESID 33 (L): HA 5.079 5.079 5.329 -0.250 RESID 33 (L): CA 54.838 54.838 53.733 1.105 RESID 33 (L): CB 46.984 46.984 45.332 1.652 RESID 33 (L): H 9.232 9.232 8.602 0.630 RESID 34 (C): N 125.975 125.975 126.128 -0.153 RESID 34 (C): HA 5.006 5.006 5.013 -0.007 RESID 34 (C): CA 57.145 57.145 56.431 0.714 RESID 34 (C): CB 28.302 28.302 28.113 0.190 RESID 34 (C): H 9.640 9.640 8.955 0.685 RESID 35 (Y): N 121.183 121.183 121.374 -0.191 RESID 35 (Y): HA 6.488 6.488 5.772 0.716 RESID 35 (Y): CA 54.782 54.782 55.145 -0.363 RESID 35 (Y): CB 43.090 43.090 40.978 2.112 RESID 35 (Y): H 9.094 9.094 8.968 0.126 RESID 36 (E): N 115.538 115.538 123.341 -7.803 RESID 36 (E): HA 5.435 5.435 4.841 0.594 RESID 36 (E): CA 55.391 55.391 54.704 0.687 RESID 36 (E): CB 34.544 34.544 34.021 0.523 RESID 36 (E): H 8.977 8.977 8.449 0.528 RESID 37 (V): N 121.600 121.600 121.551 0.049 RESID 37 (V): HA 5.159 5.159 4.627 0.532 RESID 37 (V): CA 62.048 62.048 61.766 0.282 RESID 37 (V): CB 35.070 35.070 33.915 1.155 RESID 37 (V): H 9.271 9.271 8.644 0.627 RESID 38 (E): N 125.227 125.227 127.564 -2.337 RESID 38 (E): HA 5.218 5.218 5.058 0.160 RESID 38 (E): CA 54.252 54.252 54.255 -0.003 RESID 38 (E): CB 34.927 34.927 34.196 0.731 RESID 38 (E): H 9.114 9.114 8.428 0.686 RESID 39 (R): N 124.872 124.872 123.996 0.876 RESID 39 (R): HA 5.365 5.365 4.456 0.909 RESID 39 (R): CA 55.247 55.247 54.951 0.296 RESID 39 (R): CB 32.565 32.565 32.110 0.455 RESID 39 (R): H 9.215 9.215 8.155 1.060 RESID 40 (L): N 126.510 126.510 123.955 2.555 RESID 40 (L): HA 4.753 4.753 5.071 -0.318 RESID 40 (L): CA 54.323 54.323 53.841 0.482 RESID 40 (L): CB 40.843 40.843 44.007 -3.164 RESID 40 (L): H 8.659 8.659 7.740 0.919 RESID 41 (D): N 124.410 124.410 122.425 1.985 RESID 41 (D): HA 4.793 4.793 4.810 -0.017 RESID 41 (D): CA 53.218 53.218 53.703 -0.485 RESID 41 (D): CB 41.733 41.733 42.612 -0.879 RESID 41 (D): H 8.575 8.575 8.610 -0.035 RESID 42 (N): N 123.319 123.319 122.231 1.088 RESID 42 (N): HA 4.420 4.420 4.334 0.086 RESID 42 (N): CA 54.173 54.173 53.833 0.340 RESID 42 (N): CB 37.847 37.847 37.969 -0.122 RESID 42 (N): H 9.048 9.048 8.946 0.102 RESID 43 (G): N 106.044 106.044 103.480 2.564 RESID 43 (G): CA 45.394 45.394 45.093 0.301 RESID 43 (G): H 8.548 8.548 8.273 0.275 RESID 44 (T): N 115.893 115.893 119.316 -3.423 RESID 44 (T): HA 4.524 4.524 4.296 0.228 RESID 44 (T): CA 61.285 61.285 62.700 -1.415 RESID 44 (T): CB 70.572 70.572 69.164 1.408 RESID 44 (T): H 7.833 7.833 7.888 -0.055 RESID 45 (S): N 119.589 119.589 124.084 -4.495 RESID 45 (S): HA 4.804 4.804 4.896 -0.092 RESID 45 (S): CA 58.080 58.080 57.409 0.671 RESID 45 (S): CB 64.265 64.265 63.360 0.905 RESID 45 (S): H 8.590 8.590 8.823 -0.233 RESID 46 (V): N 125.827 125.827 129.103 -3.276 RESID 46 (V): HA 4.293 4.293 4.131 0.162 RESID 46 (V): CA 61.843 61.843 61.176 0.667 RESID 46 (V): CB 33.517 33.517 31.559 1.958 RESID 46 (V): H 9.034 9.034 9.040 -0.006 RESID 47 (K): N 126.528 126.528 127.851 -1.323 RESID 47 (K): HA 4.285 4.285 4.234 0.051 RESID 47 (K): CA 57.665 57.665 56.662 1.003 RESID 47 (K): CB 32.792 32.792 33.043 -0.251 RESID 47 (K): H 8.738 8.738 8.394 0.344 RESID 48 (M): N 122.645 122.645 124.974 -2.329 RESID 48 (M): HA 5.195 5.195 4.500 0.695 RESID 48 (M): CA 54.747 54.747 55.978 -1.231 RESID 48 (M): CB 32.379 32.379 33.682 -1.303 RESID 48 (M): H 8.334 8.334 8.169 0.165 RESID 49 (D): N 123.713 123.713 121.142 2.571 RESID 49 (D): HA 4.424 4.424 4.471 -0.047 RESID 49 (D): CA 56.610 56.610 55.928 0.682 RESID 49 (D): CB 41.034 41.034 40.590 0.444 RESID 49 (D): H 8.575 8.575 8.737 -0.162 RESID 50 (Q): N 117.540 117.540 119.474 -1.934 RESID 50 (Q): H 9.110 9.110 8.554 0.556 RESID 51 (H): HA 5.151 5.151 4.787 0.364 RESID 51 (H): CA 54.834 54.834 56.278 -1.444 RESID 51 (H): H 8.031 8.031 8.411 -0.380 RESID 52 (R): N 117.888 117.888 119.097 -1.209 RESID 52 (R): HA 5.237 5.237 4.399 0.838 RESID 52 (R): CA 55.055 55.055 54.376 0.679 RESID 52 (R): CB 33.054 33.054 32.901 0.153 RESID 52 (R): H 7.685 7.685 7.645 0.040 RESID 53 (G): N 108.573 108.573 105.745 2.828 RESID 53 (G): CA 45.708 45.708 45.584 0.124 RESID 53 (G): H 7.529 7.529 7.382 0.147 RESID 54 (F): N 113.146 113.146 115.993 -2.847 RESID 54 (F): HA 5.995 5.995 5.741 0.254 RESID 54 (F): CA 55.856 55.856 55.508 0.348 RESID 54 (F): CB 44.363 44.363 41.974 2.389 RESID 54 (F): H 8.287 8.287 8.004 0.283 RESID 55 (L): N 119.389 119.389 120.346 -0.957 RESID 55 (L): HA 4.695 4.695 4.529 0.166 RESID 55 (L): CA 53.712 53.712 53.324 0.388 RESID 55 (L): CB 46.628 46.628 46.305 0.323 RESID 55 (L): H 9.452 9.452 8.812 0.640 RESID 56 (H): N 114.176 114.176 115.005 -0.829 RESID 56 (H): HA 5.439 5.439 5.181 0.258 RESID 56 (H): CA 53.465 53.465 52.736 0.729 RESID 56 (H): CB 31.467 31.467 31.355 0.112 RESID 56 (H): H 7.709 7.709 7.489 0.220 RESID 57 (N): N 116.522 116.522 119.629 -3.107 RESID 57 (N): HA 4.415 4.415 4.685 -0.270 RESID 57 (N): CA 54.184 54.184 52.611 1.573 RESID 57 (N): CB 38.662 38.662 40.650 -1.988 RESID 57 (N): H 8.684 8.684 7.845 0.839 RESID 58 (Q): N 122.850 122.850 118.588 4.262 RESID 58 (Q): HA 4.389 4.389 3.915 0.474 RESID 58 (Q): CA 54.853 54.853 56.852 -1.999 RESID 58 (Q): CB 30.382 30.382 28.194 2.188 RESID 58 (Q): H 9.099 9.099 8.459 0.640 RESID 59 (A): HA 4.300 4.300 4.326 -0.026 RESID 59 (A): CA 52.504 52.504 51.656 0.848 RESID 59 (A): CB 19.421 19.421 19.516 -0.095 RESID 60 (K): N 119.998 119.998 113.873 6.125 RESID 60 (K): HA 3.776 3.776 3.823 -0.047 RESID 60 (K): CA 56.301 56.301 57.838 -1.537 RESID 60 (K): CB 32.816 32.816 30.441 2.375 RESID 60 (K): H 8.344 8.344 8.330 0.014 RESID 61 (N): N 119.688 119.688 117.383 2.305 RESID 61 (N): HA 4.455 4.455 4.791 -0.336 RESID 61 (N): CA 52.904 52.904 52.535 0.369 RESID 61 (N): CB 38.537 38.537 37.382 1.155 RESID 61 (N): H 8.643 8.643 8.389 0.254 RESID 62 (L): N 124.761 124.761 120.023 4.738 RESID 62 (L): HA 3.934 3.934 4.196 -0.262 RESID 62 (L): CA 57.245 57.245 58.515 -1.270 RESID 62 (L): CB 40.943 40.943 41.773 -0.829 RESID 62 (L): H 8.873 8.873 7.560 1.313 RESID 63 (L): N 120.312 120.312 116.759 3.553 RESID 63 (L): HA 4.199 4.199 4.216 -0.017 RESID 63 (L): CA 57.077 57.077 57.467 -0.390 RESID 63 (L): CB 41.257 41.257 41.530 -0.273 RESID 63 (L): H 8.145 8.145 8.226 -0.081 RESID 64 (C): N 113.898 113.898 115.966 -2.068 RESID 64 (C): HA 4.171 4.171 4.457 -0.286 RESID 64 (C): CA 57.784 57.784 58.692 -0.908 RESID 64 (C): CB 28.718 28.718 27.908 0.810 RESID 64 (C): H 7.376 7.376 7.375 0.001 RESID 65 (G): N 108.894 108.894 108.124 0.770 RESID 65 (G): CA 45.983 45.983 45.295 0.688 RESID 65 (G): H 7.789 7.789 8.012 -0.223 RESID 66 (F): N 118.711 118.711 122.339 -3.628 RESID 66 (F): HA 3.917 3.917 4.771 -0.854 RESID 66 (F): CA 55.940 55.940 55.841 0.099 RESID 66 (F): CB 40.268 40.268 37.671 2.597 RESID 66 (F): H 7.699 7.699 7.896 -0.197 RESID 67 (Y): N 124.623 124.623 122.962 1.661 RESID 67 (Y): HA 4.300 4.300 4.372 -0.072 RESID 67 (Y): CA 58.764 58.764 59.160 -0.397 RESID 67 (Y): CB 38.153 38.153 39.415 -1.262 RESID 67 (Y): H 8.568 8.568 7.536 1.032 RESID 69 (R): N 121.427 121.427 124.881 -3.454 RESID 69 (R): CA 57.057 57.057 54.174 2.883 RESID 69 (R): CB 32.296 32.296 31.921 0.375 RESID 69 (R): H 8.313 8.313 7.738 0.575 RESID 70 (H): N 128.351 128.351 125.616 2.735 RESID 70 (H): HA 4.782 4.782 4.290 0.492 RESID 70 (H): CA 56.716 56.716 56.120 0.596 RESID 70 (H): CB 31.776 31.776 31.669 0.107 RESID 70 (H): H 9.182 9.182 8.861 0.321 RESID 71 (A): N 125.649 125.649 129.141 -3.492 RESID 71 (A): HA 3.357 3.357 4.056 -0.699 RESID 71 (A): CA 55.782 55.782 55.126 0.656 RESID 71 (A): CB 18.010 18.010 18.992 -0.983 RESID 71 (A): H 8.968 8.968 8.933 0.035 RESID 72 (E): N 119.941 119.941 119.228 0.713 RESID 72 (E): HA 2.977 2.977 3.847 -0.870 RESID 72 (E): CA 60.956 60.956 59.470 1.486 RESID 72 (E): CB 28.006 28.006 28.963 -0.957 RESID 72 (E): H 12.692 12.692 8.404 4.288 RESID 73 (L): N 114.882 114.882 119.032 -4.150 RESID 73 (L): HA 3.585 3.585 4.027 -0.442 RESID 73 (L): CA 56.661 56.661 58.323 -1.662 RESID 73 (L): CB 39.245 39.245 41.522 -2.277 RESID 73 (L): H 6.637 6.637 8.271 -1.634 RESID 74 (R): N 117.799 117.799 117.966 -0.167 RESID 74 (R): CA 59.042 59.042 58.960 0.082 RESID 74 (R): CB 29.175 29.175 30.103 -0.928 RESID 74 (R): H 7.556 7.556 7.548 0.008 RESID 75 (F): N 119.783 119.783 120.018 -0.235 RESID 75 (F): HA 3.561 3.561 4.209 -0.648 RESID 75 (F): CA 61.674 61.674 60.172 1.502 RESID 75 (F): CB 38.038 38.038 39.050 -1.012 RESID 75 (F): H 8.233 8.233 7.758 0.475 RESID 76 (L): N 119.526 119.526 119.932 -0.406 RESID 76 (L): HA 3.558 3.558 3.510 0.048 RESID 76 (L): CA 58.039 58.039 57.217 0.822 RESID 76 (L): CB 39.016 39.016 41.999 -2.983 RESID 76 (L): H 7.629 7.629 8.539 -0.910 RESID 77 (D): N 118.215 118.215 119.539 -1.324 RESID 77 (D): HA 4.158 4.158 4.466 -0.308 RESID 77 (D): CA 56.400 56.400 56.381 0.019 RESID 77 (D): CB 40.368 40.368 41.373 -1.005 RESID 77 (D): H 8.190 8.190 7.874 0.316 RESID 78 (L): N 117.496 117.496 114.835 2.661 RESID 78 (L): HA 4.290 4.290 4.558 -0.268 RESID 78 (L): CA 54.985 54.985 55.587 -0.602 RESID 78 (L): CB 42.401 42.401 42.078 0.323 RESID 78 (L): H 7.252 7.252 7.183 0.070 RESID 79 (V): N 120.915 120.915 123.939 -3.024 RESID 79 (V): HA 3.223 3.223 3.613 -0.390 RESID 79 (V): CA 68.528 68.528 67.614 0.914 RESID 79 (V): CB 29.120 29.120 28.843 0.277 RESID 79 (V): H 7.179 7.179 7.263 -0.084 RESID 80 (P): HA 3.975 3.975 4.345 -0.370 RESID 80 (P): CA 66.787 66.787 65.683 1.105 RESID 80 (P): CB 29.808 29.808 31.018 -1.210 RESID 81 (S): N 112.727 112.727 113.644 -0.917 RESID 81 (S): HA 4.314 4.314 4.241 0.073 RESID 81 (S): CA 60.618 60.618 60.520 0.098 RESID 81 (S): CB 63.450 63.450 62.988 0.462 RESID 81 (S): H 7.828 7.828 7.530 0.298 RESID 82 (L): N 120.918 120.918 118.183 2.735 RESID 82 (L): HA 3.874 3.874 4.512 -0.638 RESID 82 (L): CA 55.492 55.492 55.367 0.125 RESID 82 (L): CB 40.211 40.211 42.882 -2.671 RESID 82 (L): H 7.912 7.912 7.511 0.401 RESID 83 (Q): N 111.397 111.397 116.321 -4.924 RESID 83 (Q): HA 3.808 3.808 3.963 -0.155 RESID 83 (Q): CA 56.166 56.166 55.952 0.214 RESID 83 (Q): CB 26.668 26.668 26.395 0.273 RESID 83 (Q): H 7.458 7.458 7.637 -0.179 RESID 84 (L): N 118.520 118.520 120.632 -2.112 RESID 84 (L): HA 3.719 3.719 4.058 -0.339 RESID 84 (L): CA 54.742 54.742 55.863 -1.121 RESID 84 (L): CB 39.245 39.245 41.787 -2.542 RESID 84 (L): H 8.736 8.736 7.992 0.744 RESID 85 (D): N 126.187 126.187 124.744 1.443 RESID 85 (D): HA 4.883 4.883 4.959 -0.076 RESID 85 (D): CA 51.346 51.346 51.279 0.067 RESID 85 (D): CB 42.948 42.948 40.619 2.329 RESID 85 (D): H 8.415 8.415 8.593 -0.178 RESID 86 (P): HA 3.928 3.928 4.489 -0.561 RESID 86 (P): CA 63.638 63.638 63.558 0.080 RESID 86 (P): CB 31.286 31.286 31.853 -0.567 RESID 87 (A): N 121.030 121.030 122.251 -1.221 RESID 87 (A): HA 4.418 4.418 4.113 0.305 RESID 87 (A): CA 52.172 52.172 54.220 -2.048 RESID 87 (A): CB 19.348 19.348 18.877 0.471 RESID 87 (A): H 8.504 8.504 8.396 0.108 RESID 88 (Q): N 119.601 119.601 114.405 5.196 RESID 88 (Q): HA 4.522 4.522 4.583 -0.061 RESID 88 (Q): CA 53.434 53.434 53.937 -0.503 RESID 88 (Q): CB 30.049 30.049 31.033 -0.984 RESID 88 (Q): H 8.125 8.125 8.012 0.113 RESID 89 (I): N 118.195 118.195 119.100 -0.905 RESID 89 (I): HA 4.969 4.969 4.408 0.561 RESID 89 (I): CA 59.541 59.541 61.030 -1.489 RESID 89 (I): CB 39.252 39.252 38.904 0.348 RESID 89 (I): H 8.099 8.099 8.334 -0.235 RESID 90 (Y): N 122.421 122.421 121.984 0.437 RESID 90 (Y): HA 5.361 5.361 5.088 0.273 RESID 90 (Y): CA 56.040 56.040 56.790 -0.750 RESID 90 (Y): CB 42.826 42.826 43.089 -0.263 RESID 90 (Y): H 8.892 8.892 8.081 0.811 RESID 91 (R): N 121.043 121.043 121.165 -0.122 RESID 91 (R): HA 5.243 5.243 4.952 0.291 RESID 91 (R): CA 54.535 54.535 55.811 -1.276 RESID 91 (R): CB 33.132 33.132 33.644 -0.512 RESID 91 (R): H 9.327 9.327 8.776 0.551 RESID 92 (V): N 132.287 132.287 129.124 3.163 RESID 92 (V): HA 4.924 4.924 4.982 -0.058 RESID 92 (V): CA 60.905 60.905 61.420 -0.515 RESID 92 (V): CB 32.853 32.853 33.414 -0.562 RESID 92 (V): H 9.668 9.668 9.007 0.661 RESID 93 (T): N 124.468 124.468 124.790 -0.322 RESID 93 (T): HA 5.264 5.264 4.705 0.559 RESID 93 (T): CA 61.616 61.616 62.139 -0.523 RESID 93 (T): CB 70.082 70.082 69.872 0.210 RESID 93 (T): H 9.381 9.381 8.463 0.918 RESID 94 (W): N 124.491 124.491 127.858 -3.367 RESID 94 (W): HA 5.666 5.666 5.163 0.503 RESID 94 (W): CA 52.205 52.205 54.884 -2.679 RESID 94 (W): CB 33.668 33.668 31.025 2.643 RESID 94 (W): H 9.071 9.071 9.210 -0.139 RESID 95 (F): N 122.179 122.179 123.070 -0.891 RESID 95 (F): HA 5.670 5.670 5.035 0.635 RESID 95 (F): CA 56.774 56.774 57.298 -0.524 RESID 95 (F): CB 39.449 39.449 40.771 -1.322 RESID 95 (F): H 9.578 9.578 8.862 0.716 RESID 96 (I): N 125.072 125.072 122.201 2.871 RESID 96 (I): HA 5.973 5.973 5.215 0.758 RESID 96 (I): CA 58.427 58.427 59.872 -1.445 RESID 96 (I): CB 45.073 45.073 40.443 4.630 RESID 96 (I): H 9.816 9.816 9.213 0.603 RESID 97 (S): N 124.020 124.020 119.006 5.014 RESID 97 (S): HA 3.623 3.623 4.692 -1.069 RESID 97 (S): CA 61.750 61.750 59.931 1.819 RESID 97 (S): CB 63.711 63.711 63.990 -0.279 RESID 97 (S): H 9.156 9.156 8.576 0.580 RESID 98 (W): N 114.829 114.829 121.204 -6.375 RESID 98 (W): HA 5.339 5.339 5.101 0.238 RESID 98 (W): CA 54.671 54.671 57.005 -2.334 RESID 98 (W): CB 34.751 34.751 31.791 2.960 RESID 98 (W): H 6.619 6.619 7.555 -0.936 RESID 99 (S): N 115.444 115.444 119.181 -3.737 RESID 99 (S): CA 58.045 58.045 58.500 -0.455 RESID 99 (S): CB 61.927 61.927 63.577 -1.650 RESID 99 (S): H 8.590 8.590 8.337 0.253 RESID 100 (P): CA 61.925 61.925 63.019 -1.094 RESID 100 (P): CB 34.796 34.796 32.832 1.964 RESID 101 (C): N 121.768 121.768 117.280 4.488 RESID 101 (C): CA 58.659 58.659 56.572 2.087 RESID 101 (C): CB 30.189 30.189 28.675 1.514 RESID 101 (C): H 8.686 8.686 8.092 0.594 RESID 102 (F): N 115.031 115.031 122.432 -7.401 RESID 102 (F): CA 58.960 58.960 57.971 0.989 RESID 102 (F): CB 40.157 40.157 39.329 0.828 RESID 102 (F): H 9.318 9.318 8.732 0.586 RESID 103 (S): N 119.552 119.552 123.774 -4.222 RESID 103 (S): HA 3.713 3.713 4.140 -0.427 RESID 103 (S): CA 63.368 63.368 61.451 1.917 RESID 103 (S): CB 60.539 60.539 63.010 -2.471 RESID 103 (S): H 10.858 10.858 8.727 2.131 RESID 104 (W): N 117.909 117.909 123.023 -5.114 RESID 104 (W): HA 3.776 3.776 4.717 -0.941 RESID 104 (W): CA 59.214 59.214 59.331 -0.117 RESID 104 (W): CB 27.886 27.886 29.202 -1.316 RESID 104 (W): H 7.880 7.880 8.752 -0.872 RESID 105 (G): N 106.359 106.359 108.078 -1.719 RESID 105 (G): CA 46.081 46.081 47.130 -1.050 RESID 105 (G): H 7.468 7.468 8.839 -1.371 RESID 106 (C): N 120.359 120.359 120.598 -0.239 RESID 106 (C): HA 3.859 3.859 4.552 -0.693 RESID 106 (C): CA 67.102 67.102 62.151 4.951 RESID 106 (C): CB 28.718 28.718 25.793 2.925 RESID 106 (C): H 7.366 7.366 8.063 -0.697 RESID 107 (A): N 119.725 119.725 122.519 -2.794 RESID 107 (A): HA 3.865 3.865 3.988 -0.123 RESID 107 (A): CA 56.934 56.934 55.377 1.556 RESID 107 (A): CB 18.443 18.443 18.147 0.296 RESID 107 (A): H 8.719 8.719 8.395 0.324 RESID 108 (G): N 103.829 103.829 106.914 -3.085 RESID 108 (G): CA 46.894 46.894 47.557 -0.663 RESID 108 (G): H 8.555 8.555 8.535 0.020 RESID 109 (E): N 123.162 123.162 121.553 1.609 RESID 109 (E): HA 4.266 4.266 4.080 0.186 RESID 109 (E): CA 59.292 59.292 59.526 -0.234 RESID 109 (E): CB 30.382 30.382 29.377 1.005 RESID 109 (E): H 8.023 8.023 7.885 0.138 RESID 110 (V): N 121.866 121.866 120.003 1.863 RESID 110 (V): HA 3.699 3.699 3.690 0.009 RESID 110 (V): CA 67.043 67.043 65.798 1.245 RESID 110 (V): CB 31.006 31.006 31.587 -0.581 RESID 110 (V): H 8.942 8.942 7.882 1.060 RESID 111 (R): N 120.587 120.587 120.446 0.141 RESID 111 (R): HA 3.786 3.786 3.824 -0.038 RESID 111 (R): CA 60.081 60.081 59.926 0.155 RESID 111 (R): CB 29.175 29.175 30.064 -0.889 RESID 111 (R): H 8.653 8.653 8.452 0.201 RESID 112 (A): N 120.687 120.687 121.168 -0.481 RESID 112 (A): HA 4.134 4.134 4.034 0.100 RESID 112 (A): CA 55.418 55.418 55.041 0.377 RESID 112 (A): CB 17.991 17.991 18.074 -0.083 RESID 112 (A): H 7.875 7.875 8.014 -0.139 RESID 113 (F): N 118.950 118.950 118.922 0.028 RESID 113 (F): HA 4.337 4.337 4.125 0.212 RESID 113 (F): CA 61.376 61.376 61.756 -0.380 RESID 113 (F): CB 39.387 39.387 39.225 0.162 RESID 113 (F): H 8.139 8.139 7.731 0.408 RESID 114 (L): N 120.595 120.595 120.838 -0.243 RESID 114 (L): HA 3.800 3.800 3.934 -0.134 RESID 114 (L): CA 57.133 57.133 57.847 -0.714 RESID 114 (L): CB 40.909 40.909 42.031 -1.121 RESID 114 (L): H 8.639 8.639 8.155 0.484 RESID 115 (Q): N 117.666 117.666 116.862 0.804 RESID 115 (Q): HA 4.023 4.023 3.915 0.108 RESID 115 (Q): CA 58.386 58.386 58.560 -0.174 RESID 115 (Q): CB 28.538 28.538 28.538 0.000 RESID 115 (Q): H 8.167 8.167 8.318 -0.151 RESID 116 (E): N 115.380 115.380 117.471 -2.091 RESID 116 (E): HA 4.322 4.322 4.271 0.051 RESID 116 (E): CA 57.062 57.062 56.776 0.286 RESID 116 (E): CB 30.715 30.715 31.260 -0.545 RESID 116 (E): H 7.448 7.448 7.736 -0.288 RESID 117 (N): N 119.831 119.831 117.067 2.764 RESID 117 (N): HA 5.065 5.065 4.813 0.252 RESID 117 (N): CA 52.185 52.185 52.200 -0.014 RESID 117 (N): CB 38.246 38.246 38.512 -0.266 RESID 117 (N): H 7.632 7.632 8.056 -0.424 RESID 118 (T): N 111.041 111.041 115.570 -4.529 RESID 118 (T): HA 4.317 4.317 4.114 0.203 RESID 118 (T): CA 64.081 64.081 63.153 0.928 RESID 118 (T): CB 68.767 68.767 68.986 -0.219 RESID 118 (T): H 8.054 8.054 7.722 0.332 RESID 119 (H): N 120.403 120.403 114.840 5.563 RESID 119 (H): HA 4.289 4.289 4.629 -0.340 RESID 119 (H): CA 56.601 56.601 55.276 1.325 RESID 119 (H): CB 30.320 30.320 29.276 1.044 RESID 119 (H): H 9.248 9.248 8.216 1.032 RESID 120 (V): N 120.001 120.001 117.893 2.108 RESID 120 (V): HA 4.526 4.526 4.648 -0.122 RESID 120 (V): CA 61.890 61.890 58.955 2.936 RESID 120 (V): CB 32.995 32.995 34.517 -1.522 RESID 120 (V): H 7.379 7.379 7.336 0.043 RESID 121 (R): N 125.312 125.312 126.007 -0.695 RESID 121 (R): HA 4.810 4.810 4.427 0.383 RESID 121 (R): CA 53.067 53.067 55.164 -2.098 RESID 121 (R): CB 30.580 30.580 31.657 -1.077 RESID 121 (R): H 8.775 8.775 8.381 0.394 RESID 122 (L): N 125.483 125.483 126.215 -0.732 RESID 122 (L): HA 5.160 5.160 4.739 0.421 RESID 122 (L): CA 53.301 53.301 53.339 -0.038 RESID 122 (L): CB 46.672 46.672 43.686 2.986 RESID 122 (L): H 9.345 9.345 8.776 0.569 RESID 123 (R): N 127.748 127.748 126.634 1.114 RESID 123 (R): HA 4.736 4.736 4.379 0.357 RESID 123 (R): CA 54.167 54.167 54.522 -0.355 RESID 123 (R): CB 32.812 32.812 32.058 0.754 RESID 123 (R): H 9.053 9.053 8.366 0.687 RESID 124 (I): N 123.665 123.665 123.777 -0.112 RESID 124 (I): HA 4.442 4.442 4.139 0.303 RESID 124 (I): CA 60.759 60.759 60.454 0.305 RESID 124 (I): CB 41.893 41.893 39.655 2.238 RESID 124 (I): H 9.019 9.019 8.311 0.708 RESID 125 (F): N 126.320 126.320 126.234 0.086 RESID 125 (F): HA 5.165 5.165 5.444 -0.279 RESID 125 (F): CA 55.914 55.914 55.389 0.525 RESID 125 (F): CB 40.819 40.819 40.978 -0.159 RESID 125 (F): H 9.359 9.359 8.126 1.233 RESID 126 (A): N 124.526 124.526 127.832 -3.306 RESID 126 (A): HA 5.816 5.816 5.036 0.780 RESID 126 (A): CA 48.870 48.870 50.443 -1.573 RESID 126 (A): CB 20.334 20.334 19.289 1.045 RESID 126 (A): H 9.091 9.091 8.816 0.275 RESID 127 (A): N 126.272 126.272 128.441 -2.169 RESID 127 (A): HA 4.751 4.751 4.389 0.362 RESID 127 (A): CA 55.468 55.468 53.842 1.626 RESID 127 (A): CB 19.605 19.605 19.700 -0.094 RESID 127 (A): H 9.049 9.049 9.080 -0.031 RESID 128 (R): N 108.570 108.570 117.850 -9.280 RESID 128 (R): CA 54.414 54.414 54.635 -0.221 RESID 128 (R): CB 37.206 37.206 32.899 4.307 RESID 128 (R): H 6.741 6.741 7.975 -1.234 RESID 129 (I): N 121.285 121.285 125.165 -3.880 RESID 129 (I): HA 4.291 4.291 4.151 0.140 RESID 129 (I): CA 60.867 60.867 60.791 0.076 RESID 129 (I): CB 38.829 38.829 37.712 1.117 RESID 129 (I): H 8.340 8.340 8.360 -0.020 RESID 130 (Y): N 130.143 130.143 127.823 2.320 RESID 130 (Y): HA 5.335 5.335 4.506 0.829 RESID 130 (Y): CA 56.926 56.926 57.444 -0.518 RESID 130 (Y): CB 38.163 38.163 41.341 -3.178 RESID 130 (Y): H 8.870 8.870 8.368 0.502 RESID 131 (D): N 123.662 123.662 122.906 0.756 RESID 131 (D): HA 3.667 3.667 4.768 -1.101 RESID 131 (D): CA 54.713 54.713 53.735 0.978 RESID 131 (D): CB 38.901 38.901 43.715 -4.814 RESID 131 (D): H 8.123 8.123 8.102 0.021 RESID 132 (Y): N 116.852 116.852 119.742 -2.890 RESID 132 (Y): HA 3.915 3.915 4.734 -0.819 RESID 132 (Y): CA 59.468 59.468 58.995 0.473 RESID 132 (Y): CB 39.037 39.037 39.599 -0.562 RESID 132 (Y): H 6.448 6.448 8.652 -2.204 RESID 133 (D): N 116.930 116.930 118.572 -1.642 RESID 133 (D): CA 50.165 50.165 52.219 -2.054 RESID 133 (D): CB 42.782 42.782 42.926 -0.144 RESID 133 (D): H 7.005 7.005 7.758 -0.753 RESID 134 (P): HA 4.103 4.103 4.617 -0.514 RESID 134 (P): CA 63.701 63.701 63.323 0.378 RESID 134 (P): CB 32.090 32.090 30.916 1.175 RESID 135 (L): N 120.252 120.252 122.188 -1.936 RESID 135 (L): HA 4.698 4.698 4.353 0.345 RESID 135 (L): CA 54.381 54.381 55.530 -1.149 RESID 135 (L): CB 39.744 39.744 43.287 -3.543 RESID 135 (L): H 8.456 8.456 8.438 0.018 RESID 136 (Y): N 117.432 117.432 119.395 -1.963 RESID 136 (Y): HA 4.061 4.061 4.082 -0.021 RESID 136 (Y): CA 61.058 61.058 59.482 1.576 RESID 136 (Y): CB 37.580 37.580 36.602 0.978 RESID 136 (Y): H 8.028 8.028 8.679 -0.651 RESID 137 (K): N 122.000 122.000 119.786 2.214 RESID 137 (K): CA 60.299 60.299 59.787 0.512 RESID 137 (K): CB 30.798 30.798 31.565 -0.767 RESID 137 (K): H 7.503 7.503 8.181 -0.677 RESID 138 (E): N 121.833 121.833 118.942 2.891 RESID 138 (E): CA 59.841 59.841 59.331 0.510 RESID 138 (E): CB 27.469 27.469 29.325 -1.856 RESID 138 (E): H 8.752 8.752 7.803 0.949 RESID 139 (A): N 119.592 119.592 122.713 -3.121 RESID 139 (A): HA 3.846 3.846 4.063 -0.217 RESID 139 (A): CA 55.140 55.140 55.183 -0.043 RESID 139 (A): CB 20.255 20.255 18.318 1.937 RESID 139 (A): H 7.682 7.682 7.531 0.151 RESID 140 (L): N 116.268 116.268 119.125 -2.857 RESID 140 (L): CA 58.193 58.193 58.361 -0.168 RESID 140 (L): CB 41.095 41.095 41.386 -0.291 RESID 140 (L): H 7.175 7.175 8.326 -1.151 RESID 141 (Q): N 117.550 117.550 117.910 -0.360 RESID 141 (Q): HA 3.719 3.719 3.965 -0.246 RESID 141 (Q): CA 59.051 59.051 58.236 0.814 RESID 141 (Q): CB 27.594 27.594 28.371 -0.777 RESID 141 (Q): H 8.322 8.322 7.616 0.706 RESID 142 (M): N 118.520 118.520 118.691 -0.171 RESID 142 (M): HA 4.135 4.135 3.955 0.180 RESID 142 (M): CA 59.051 59.051 58.679 0.372 RESID 142 (M): CB 33.170 33.170 32.147 1.023 RESID 142 (M): H 8.241 8.241 8.382 -0.141 RESID 143 (L): N 118.659 118.659 118.446 0.213 RESID 143 (L): HA 4.292 4.292 3.871 0.421 RESID 143 (L): CA 58.115 58.115 57.759 0.356 RESID 143 (L): CB 41.377 41.377 41.621 -0.244 RESID 143 (L): H 7.932 7.932 8.424 -0.492 RESID 144 (R): N 121.294 121.294 118.969 2.325 RESID 144 (R): HA 4.426 4.426 3.902 0.524 RESID 144 (R): CA 58.989 58.989 59.254 -0.265 RESID 144 (R): CB 28.108 28.108 30.093 -1.985 RESID 144 (R): H 7.968 7.968 7.565 0.403 RESID 145 (D): N 122.553 122.553 116.509 6.044 RESID 145 (D): HA 4.429 4.429 4.554 -0.125 RESID 145 (D): CA 56.578 56.578 55.487 1.091 RESID 145 (D): CB 39.590 39.590 41.312 -1.722 RESID 145 (D): H 8.868 8.868 7.865 1.003 RESID 146 (A): N 120.102 120.102 121.910 -1.808 RESID 146 (A): HA 4.418 4.418 4.364 0.054 RESID 146 (A): CA 52.034 52.034 52.295 -0.261 RESID 146 (A): CB 19.295 19.295 20.110 -0.815 RESID 146 (A): H 7.737 7.737 7.506 0.231 RESID 147 (G): N 105.039 105.039 107.518 -2.479 RESID 147 (G): CA 44.864 44.864 45.252 -0.388 RESID 147 (G): H 7.966 7.966 7.895 0.071 RESID 148 (A): N 124.181 124.181 122.114 2.067 RESID 148 (A): HA 4.689 4.689 4.592 0.097 RESID 148 (A): CA 51.459 51.459 50.951 0.508 RESID 148 (A): CB 18.479 18.479 21.936 -3.457 RESID 148 (A): H 8.051 8.051 7.473 0.578 RESID 149 (Q): N 122.185 122.185 119.653 2.532 RESID 149 (Q): HA 4.439 4.439 4.473 -0.034 RESID 149 (Q): CA 54.955 54.955 55.243 -0.288 RESID 149 (Q): CB 29.421 29.421 29.863 -0.442 RESID 149 (Q): H 7.953 7.953 8.081 -0.128 RESID 150 (V): N 127.399 127.399 124.772 2.627 RESID 150 (V): HA 4.752 4.752 4.345 0.407 RESID 150 (V): CA 61.439 61.439 61.816 -0.377 RESID 150 (V): CB 33.178 33.178 32.475 0.703 RESID 150 (V): H 8.658 8.658 8.620 0.038 RESID 151 (S): N 120.616 120.616 122.008 -1.392 RESID 151 (S): HA 5.179 5.179 4.834 0.345 RESID 151 (S): CA 56.981 56.981 57.806 -0.825 RESID 151 (S): CB 66.538 66.538 66.798 -0.260 RESID 151 (S): H 8.737 8.737 8.205 0.532 RESID 152 (I): N 123.180 123.180 121.952 1.228 RESID 152 (I): HA 5.147 5.147 4.492 0.655 RESID 152 (I): CA 56.518 56.518 60.527 -4.009 RESID 152 (I): CB 37.080 37.080 39.221 -2.141 RESID 152 (I): H 8.672 8.672 8.518 0.154 RESID 153 (M): N 123.477 123.477 128.863 -5.386 RESID 153 (M): HA 3.886 3.886 4.380 -0.494 RESID 153 (M): CA 59.053 59.053 56.350 2.703 RESID 153 (M): CB 34.793 34.793 32.598 2.195 RESID 153 (M): H 8.314 8.314 8.112 0.202 RESID 154 (T): N 117.621 117.621 115.440 2.181 RESID 154 (T): HA 4.951 4.951 4.705 0.246 RESID 154 (T): CA 60.436 60.436 59.822 0.614 RESID 154 (T): CB 72.370 72.370 71.733 0.637 RESID 154 (T): H 9.630 9.630 7.695 1.935 RESID 155 (Y): N 121.751 121.751 123.149 -1.398 RESID 155 (Y): HA 4.099 4.099 4.016 0.083 RESID 155 (Y): CA 64.439 64.439 62.194 2.245 RESID 155 (Y): CB 39.286 39.286 38.347 0.939 RESID 155 (Y): H 9.769 9.769 9.060 0.709 RESID 156 (D): N 115.555 115.555 117.348 -1.793 RESID 156 (D): HA 4.108 4.108 4.024 0.084 RESID 156 (D): CA 58.260 58.260 57.894 0.366 RESID 156 (D): CB 40.618 40.618 40.403 0.215 RESID 156 (D): H 8.230 8.230 8.524 -0.294 RESID 157 (E): N 117.678 117.678 120.123 -2.445 RESID 157 (E): HA 3.870 3.870 3.972 -0.102 RESID 157 (E): CA 60.507 60.507 59.119 1.388 RESID 157 (E): CB 31.048 31.048 29.442 1.606 RESID 157 (E): H 7.470 7.470 7.488 -0.018 RESID 158 (F): N 119.869 119.869 120.653 -0.784 RESID 158 (F): HA 3.829 3.829 3.883 -0.054 RESID 158 (F): CA 62.776 62.776 61.316 1.460 RESID 158 (F): CB 39.907 39.907 38.549 1.358 RESID 158 (F): H 8.077 8.077 8.430 -0.353 RESID 159 (K): N 118.859 118.859 118.941 -0.082 RESID 159 (K): HA 3.917 3.917 3.513 0.404 RESID 159 (K): CA 59.231 59.231 59.758 -0.527 RESID 159 (K): CB 31.963 31.963 32.199 -0.236 RESID 159 (K): H 8.273 8.273 7.459 0.814 RESID 160 (H): N 115.889 115.889 118.579 -2.690 RESID 160 (H): HA 4.159 4.159 4.415 -0.256 RESID 160 (H): CA 59.981 59.981 58.311 1.670 RESID 160 (H): CB 27.930 27.930 29.375 -1.445 RESID 160 (H): H 7.695 7.695 7.648 0.047 RESID 161 (C): N 118.188 118.188 119.096 -0.908 RESID 161 (C): HA 3.789 3.789 2.992 0.797 RESID 161 (C): CA 63.794 63.794 62.887 0.907 RESID 161 (C): CB 27.886 27.886 26.065 1.821 RESID 161 (C): H 7.885 7.885 7.696 0.189 RESID 162 (W): N 122.741 122.741 122.178 0.563 RESID 162 (W): HA 3.764 3.764 3.427 0.337 RESID 162 (W): CA 59.717 59.717 59.656 0.061 RESID 162 (W): CB 28.593 28.593 29.329 -0.736 RESID 162 (W): H 8.040 8.040 8.126 -0.086 RESID 163 (D): N 113.796 113.796 117.560 -3.764 RESID 163 (D): HA 4.126 4.126 3.811 0.315 RESID 163 (D): CA 56.929 56.929 55.720 1.209 RESID 163 (D): CB 40.535 40.535 39.525 1.010 RESID 163 (D): H 8.319 8.319 7.878 0.441 RESID 164 (T): N 112.008 112.008 113.248 -1.240 RESID 164 (T): HA 3.803 3.803 4.085 -0.282 RESID 164 (T): CA 65.164 65.164 65.012 0.152 RESID 164 (T): CB 70.171 70.171 69.347 0.824 RESID 164 (T): H 7.494 7.494 7.904 -0.410 RESID 165 (F): N 115.079 115.079 119.431 -4.352 RESID 165 (F): HA 4.535 4.535 4.475 0.060 RESID 165 (F): CA 57.969 57.969 57.240 0.729 RESID 165 (F): CB 40.368 40.368 40.543 -0.175 RESID 165 (F): H 8.235 8.235 7.136 1.099 RESID 166 (V): N 118.432 118.432 117.872 0.560 RESID 166 (V): HA 4.025 4.025 4.011 0.014 RESID 166 (V): CA 61.001 61.001 59.701 1.300 RESID 166 (V): CB 31.355 31.355 35.085 -3.730 RESID 166 (V): H 6.838 6.838 6.785 0.053 RESID 167 (D): N 126.263 126.263 124.317 1.946 RESID 167 (D): HA 3.848 3.848 4.374 -0.526 RESID 167 (D): CA 51.630 51.630 53.695 -2.065 RESID 167 (D): CB 38.080 38.080 39.590 -1.510 RESID 167 (D): H 8.498 8.498 8.271 0.227 RESID 168 (H): N 119.890 119.890 118.434 1.456 RESID 168 (H): HA 4.346 4.346 4.219 0.127 RESID 168 (H): CA 56.575 56.575 58.788 -2.213 RESID 168 (H): CB 32.462 32.462 30.060 2.402 RESID 168 (H): H 6.977 6.977 7.132 -0.155 RESID 169 (Q): N 119.254 119.254 115.932 3.322 RESID 169 (Q): HA 3.723 3.723 3.938 -0.215 RESID 169 (Q): CA 56.770 56.770 56.840 -0.070 RESID 169 (Q): CB 26.521 26.521 26.975 -0.454 RESID 169 (Q): H 9.126 9.126 9.006 0.120 RESID 170 (G): N 111.911 111.911 101.364 10.547 RESID 170 (G): CA 44.824 44.824 44.269 0.555 RESID 170 (G): H 11.556 11.556 5.267 6.289 RESID 171 (C): N 123.390 123.390 122.402 0.988 RESID 171 (C): HA 4.716 4.716 4.968 -0.252 RESID 171 (C): CA 57.785 57.785 56.358 1.427 RESID 171 (C): CB 27.904 27.904 29.036 -1.132 RESID 171 (C): H 8.044 8.044 6.831 1.213 RESID 172 (P): HA 4.618 4.618 4.704 -0.086 RESID 172 (P): CA 61.858 61.858 62.197 -0.339 RESID 172 (P): CB 32.529 32.529 32.383 0.146 RESID 173 (F): N 121.101 121.101 120.849 0.252 RESID 173 (F): HA 2.656 2.656 2.928 -0.272 RESID 173 (F): CA 57.541 57.541 59.052 -1.511 RESID 173 (F): CB 38.746 38.746 39.259 -0.513 RESID 173 (F): H 8.842 8.842 8.311 0.531 RESID 174 (Q): N 129.493 129.493 124.697 4.796 RESID 174 (Q): HA 4.317 4.317 4.256 0.061 RESID 174 (Q): CA 50.795 50.795 52.398 -1.603 RESID 174 (Q): CB 29.097 29.097 28.534 0.563 RESID 174 (Q): H 7.250 7.250 6.972 0.278 RESID 175 (P): HA 2.914 2.914 4.107 -1.193 RESID 175 (P): CA 62.423 62.423 62.191 0.232 RESID 176 (W): N 118.133 118.133 123.628 -5.495 RESID 176 (W): HA 4.633 4.633 4.773 -0.140 RESID 176 (W): CA 55.162 55.162 54.756 0.406 RESID 176 (W): CB 28.889 28.889 29.609 -0.720 RESID 176 (W): H 5.591 5.591 7.428 -1.837 RESID 177 (D): N 121.814 121.814 124.590 -2.776 RESID 177 (D): HA 4.397 4.397 4.440 -0.043 RESID 177 (D): CA 56.172 56.172 56.388 -0.216 RESID 177 (D): CB 40.675 40.675 40.121 0.554 RESID 177 (D): H 8.848 8.848 8.784 0.064 RESID 178 (G): N 111.875 111.875 110.980 0.895 RESID 178 (G): CA 45.666 45.666 45.070 0.596 RESID 178 (G): H 8.987 8.987 8.034 0.953 RESID 179 (L): N 121.470 121.470 122.096 -0.626 RESID 179 (L): HA 4.488 4.488 3.930 0.558 RESID 179 (L): CA 60.782 60.782 58.332 2.450 RESID 179 (L): CB 42.229 42.229 41.660 0.569 RESID 179 (L): H 7.148 7.148 8.108 -0.960 RESID 180 (D): N 119.476 119.476 118.548 0.928 RESID 180 (D): HA 4.492 4.492 4.387 0.105 RESID 180 (D): CA 57.939 57.939 57.331 0.608 RESID 180 (D): CB 40.713 40.713 39.863 0.850 RESID 180 (D): H 8.874 8.874 8.591 0.283 RESID 181 (E): N 122.379 122.379 120.674 1.705 RESID 181 (E): HA 4.012 4.012 3.964 0.048 RESID 181 (E): CA 59.969 59.969 60.104 -0.135 RESID 181 (E): CB 28.926 28.926 29.391 -0.465 RESID 181 (E): H 8.712 8.712 8.198 0.514 RESID 182 (H): N 118.572 118.572 117.495 1.077 RESID 182 (H): HA 4.754 4.754 4.312 0.442 RESID 182 (H): CA 59.029 59.029 59.443 -0.414 RESID 182 (H): CB 28.848 28.848 29.631 -0.783 RESID 182 (H): H 8.854 8.854 8.348 0.506 RESID 183 (S): N 116.329 116.329 114.732 1.597 RESID 183 (S): HA 4.554 4.554 4.169 0.385 RESID 183 (S): CA 63.604 63.604 62.440 1.164 RESID 183 (S): CB 65.216 65.216 62.545 2.671 RESID 183 (S): H 8.665 8.665 8.033 0.632 RESID 184 (Q): N 122.215 122.215 121.041 1.174 RESID 184 (Q): HA 4.247 4.247 4.030 0.217 RESID 184 (Q): CA 58.960 58.960 58.565 0.395 RESID 184 (Q): CB 28.935 28.935 28.641 0.294 RESID 184 (Q): H 8.714 8.714 8.142 0.572 RESID 185 (A): N 124.432 124.432 121.896 2.536 RESID 185 (A): HA 4.284 4.284 4.100 0.184 RESID 185 (A): CA 55.469 55.469 54.760 0.709 RESID 185 (A): CB 18.374 18.374 18.262 0.112 RESID 185 (A): H 8.258 8.258 7.309 0.949 RESID 186 (L): N 119.941 119.941 119.376 0.565 RESID 186 (L): HA 4.212 4.212 3.949 0.263 RESID 186 (L): CA 58.216 58.216 58.152 0.064 RESID 186 (L): CB 42.764 42.764 41.323 1.441 RESID 186 (L): H 8.953 8.953 7.966 0.987 RESID 187 (S): N 116.987 116.987 114.003 2.984 RESID 187 (S): HA 4.039 4.039 4.158 -0.119 RESID 187 (S): CA 63.302 63.302 61.786 1.516 RESID 187 (S): CB 62.760 62.760 62.700 0.060 RESID 187 (S): H 8.935 8.935 8.780 0.155 RESID 188 (G): N 110.215 110.215 110.150 0.065 RESID 188 (G): CA 47.154 47.154 46.510 0.644 RESID 188 (G): H 8.228 8.228 7.436 0.792 RESID 189 (R): N 122.994 122.994 122.419 0.575 RESID 189 (R): HA 4.237 4.237 4.066 0.171 RESID 189 (R): CA 59.559 59.559 59.399 0.160 RESID 189 (R): CB 30.395 30.395 30.056 0.339 RESID 189 (R): H 7.838 7.838 7.706 0.132 RESID 190 (L): N 119.765 119.765 118.826 0.939 RESID 190 (L): HA 4.238 4.238 4.196 0.042 RESID 190 (L): CA 58.219 58.219 57.775 0.444 RESID 190 (L): CB 41.242 41.242 41.314 -0.072 RESID 190 (L): H 8.791 8.791 7.766 1.025 RESID 191 (R): N 118.427 118.427 116.671 1.756 RESID 191 (R): HA 4.043 4.043 4.044 -0.001 RESID 191 (R): CA 59.782 59.782 58.407 1.375 RESID 191 (R): CB 30.191 30.191 30.100 0.091 RESID 191 (R): H 8.305 8.305 7.743 0.562 RESID 192 (A): N 119.414 119.414 121.984 -2.570 RESID 192 (A): HA 4.217 4.217 4.270 -0.053 RESID 192 (A): CA 54.716 54.716 54.307 0.409 RESID 192 (A): CB 18.165 18.165 18.756 -0.591 RESID 192 (A): H 7.414 7.414 7.767 -0.353 RESID 193 (I): N 118.949 118.949 120.286 -1.337 RESID 193 (I): HA 3.770 3.770 3.857 -0.087 RESID 193 (I): CA 64.838 64.838 63.972 0.866 RESID 193 (I): CB 39.446 39.446 38.382 1.064 RESID 193 (I): H 7.896 7.896 7.602 0.294 RESID 194 (L): N 116.435 116.435 118.543 -2.108 RESID 194 (L): HA 4.273 4.273 4.050 0.223 RESID 194 (L): CA 55.713 55.713 56.242 -0.529 RESID 194 (L): CB 40.471 40.471 41.145 -0.674 RESID 194 (L): H 8.296 8.296 7.609 0.687 RESID 195 (Q): N 118.580 118.580 116.041 2.539 RESID 195 (Q): HA 4.335 4.335 3.962 0.373 RESID 195 (Q): CA 56.417 56.417 56.440 -0.023 RESID 195 (Q): CB 28.598 28.598 26.776 1.822 RESID 195 (Q): H 7.921 7.921 7.448 0.473 RESID 196 (N): N 118.941 118.941 119.603 -0.662 RESID 196 (N): HA 4.702 4.702 4.351 0.351 RESID 196 (N): CA 53.450 53.450 53.959 -0.509 RESID 196 (N): CB 38.825 38.825 39.150 -0.325 RESID 196 (N): H 8.078 8.078 8.661 -0.583 RESID 197 (Q): N 120.984 120.984 119.767 1.217 RESID 197 (Q): HA 4.356 4.356 4.176 0.180 RESID 197 (Q): CA 56.166 56.166 58.141 -1.975 RESID 197 (Q): CB 29.496 29.496 28.944 0.552 RESID 197 (Q): H 8.526 8.526 8.781 -0.255 RESID 198 (G): N 109.565 109.565 105.919 3.646 RESID 198 (G): CA 45.384 45.384 45.191 0.192 RESID 198 (G): H 8.467 8.467 8.228 0.239 N HA C CA CB H RESID 3 (A): 3.911 0.241 ----- 0.089 0.725 0.357 RESID 4 (S): -2.102 0.195 ----- -0.170 -0.568 0.474 RESID 5 (P): ----- 0.016 ----- 0.020 0.007 ----- RESID 6 (A): 5.345 0.424 ----- -0.895 1.614 0.035 RESID 7 (S): -0.380 0.330 ----- -0.132 1.917 0.106 RESID 8 (G): -2.635 ----- ----- -0.668 ----- -0.433 RESID 9 (P): ----- 0.199 ----- -0.632 1.220 ----- RESID 10 (R): -2.218 0.155 ----- 0.702 -2.047 0.260 RESID 11 (H): ----- 0.134 ----- -0.038 0.568 ----- RESID 12 (L): -0.503 ----- ----- -0.190 1.447 0.437 RESID 13 (M): 4.202 -0.426 ----- -0.446 2.783 0.462 RESID 14 (D): 4.193 -0.598 ----- -2.146 0.162 -0.190 RESID 15 (P): ----- -0.360 ----- 0.401 -0.459 ----- RESID 16 (H): -1.198 -0.234 ----- -1.056 -0.642 0.298 RESID 17 (I): 3.743 -0.114 ----- -1.689 -0.897 -0.582 RESID 18 (F): -0.569 -0.254 ----- 0.435 0.115 -0.374 RESID 19 (T): -0.608 -0.585 ----- -0.253 -0.310 0.574 RESID 20 (S): -2.272 -0.186 ----- -0.443 0.644 -0.433 RESID 21 (N): -4.259 0.034 ----- 1.858 3.135 -0.254 RESID 22 (F): 4.077 -0.406 ----- -0.843 -1.553 0.738 RESID 23 (N): -5.542 -0.226 ----- -0.315 -2.809 -1.789 RESID 24 (N): 6.713 -0.245 ----- 0.673 -2.208 -1.001 RESID 25 (G): -4.448 ----- ----- -1.353 ----- -0.071 RESID 26 (I): 2.772 -0.203 ----- 2.420 0.886 -0.815 RESID 27 (G): 5.312 ----- ----- 0.991 ----- 0.701 RESID 28 (R): -2.364 ----- ----- -3.001 ----- -1.691 RESID 29 (H): ----- ----- ----- 2.410 -1.659 -0.042 RESID 30 (K): 1.959 -0.134 ----- 1.101 3.555 -0.090 RESID 31 (T): 2.836 0.188 ----- -0.625 ----- 0.872 RESID 32 (Y): 1.988 0.063 ----- -0.129 2.203 -0.972 RESID 33 (L): 1.973 -0.250 ----- 1.105 1.652 0.630 RESID 34 (C): -0.153 -0.007 ----- 0.714 0.190 0.685 RESID 35 (Y): -0.191 0.716 ----- -0.363 2.112 0.126 RESID 36 (E): -7.803 0.594 ----- 0.687 0.523 0.528 RESID 37 (V): 0.049 0.532 ----- 0.282 1.155 0.627 RESID 38 (E): -2.337 0.160 ----- -0.003 0.731 0.686 RESID 39 (R): 0.876 0.909 ----- 0.296 0.455 1.060 RESID 40 (L): 2.555 -0.318 ----- 0.482 -3.164 0.919 RESID 41 (D): 1.985 -0.017 ----- -0.485 -0.879 -0.035 RESID 42 (N): 1.088 0.086 ----- 0.340 -0.122 0.102 RESID 43 (G): 2.564 ----- ----- 0.301 ----- 0.275 RESID 44 (T): -3.423 0.228 ----- -1.415 1.408 -0.055 RESID 45 (S): -4.495 -0.092 ----- 0.671 0.905 -0.233 RESID 46 (V): -3.276 0.162 ----- 0.667 1.958 -0.006 RESID 47 (K): -1.323 0.051 ----- 1.003 -0.251 0.344 RESID 48 (M): -2.329 0.695 ----- -1.231 -1.303 0.165 RESID 49 (D): 2.571 -0.047 ----- 0.682 0.444 -0.162 RESID 50 (Q): -1.934 ----- ----- ----- ----- 0.556 RESID 51 (H): ----- 0.364 ----- -1.444 ----- -0.380 RESID 52 (R): -1.209 0.838 ----- 0.679 0.153 0.040 RESID 53 (G): 2.828 ----- ----- 0.124 ----- 0.147 RESID 54 (F): -2.847 0.254 ----- 0.348 2.389 0.283 RESID 55 (L): -0.957 0.166 ----- 0.388 0.323 0.640 RESID 56 (H): -0.829 0.258 ----- 0.729 0.112 0.220 RESID 57 (N): -3.107 -0.270 ----- 1.573 -1.988 0.839 RESID 58 (Q): 4.262 0.474 ----- -1.999 2.188 0.640 RESID 59 (A): ----- -0.026 ----- 0.848 -0.095 ----- RESID 60 (K): 6.125 -0.047 ----- -1.537 2.375 0.014 RESID 61 (N): 2.305 -0.336 ----- 0.369 1.155 0.254 RESID 62 (L): 4.738 -0.262 ----- -1.270 -0.829 1.313 RESID 63 (L): 3.553 -0.017 ----- -0.390 -0.273 -0.081 RESID 64 (C): -2.068 -0.286 ----- -0.908 0.810 0.001 RESID 65 (G): 0.770 ----- ----- 0.688 ----- -0.223 RESID 66 (F): -3.628 -0.854 ----- 0.099 2.597 -0.197 RESID 67 (Y): 1.661 -0.072 ----- -0.397 -1.262 1.032 RESID 69 (R): -3.454 ----- ----- 2.883 0.375 0.575 RESID 70 (H): 2.735 0.492 ----- 0.596 0.107 0.321 RESID 71 (A): -3.492 -0.699 ----- 0.656 -0.983 0.035 RESID 72 (E): 0.713 -0.870 ----- 1.486 -0.957 4.288 RESID 73 (L): -4.150 -0.442 ----- -1.662 -2.277 -1.634 RESID 74 (R): -0.167 ----- ----- 0.082 -0.928 0.008 RESID 75 (F): -0.235 -0.648 ----- 1.502 -1.012 0.475 RESID 76 (L): -0.406 0.048 ----- 0.822 -2.983 -0.910 RESID 77 (D): -1.324 -0.308 ----- 0.019 -1.005 0.316 RESID 78 (L): 2.661 -0.268 ----- -0.602 0.323 0.070 RESID 79 (V): -3.024 -0.390 ----- 0.914 0.277 -0.084 RESID 80 (P): ----- -0.370 ----- 1.105 -1.210 ----- RESID 81 (S): -0.917 0.073 ----- 0.098 0.462 0.298 RESID 82 (L): 2.735 -0.638 ----- 0.125 -2.671 0.401 RESID 83 (Q): -4.924 -0.155 ----- 0.214 0.273 -0.179 RESID 84 (L): -2.112 -0.339 ----- -1.121 -2.542 0.744 RESID 85 (D): 1.443 -0.076 ----- 0.067 2.329 -0.178 RESID 86 (P): ----- -0.561 ----- 0.080 -0.567 ----- RESID 87 (A): -1.221 0.305 ----- -2.048 0.471 0.108 RESID 88 (Q): 5.196 -0.061 ----- -0.503 -0.984 0.113 RESID 89 (I): -0.905 0.561 ----- -1.489 0.348 -0.235 RESID 90 (Y): 0.437 0.273 ----- -0.750 -0.263 0.811 RESID 91 (R): -0.122 0.291 ----- -1.276 -0.512 0.551 RESID 92 (V): 3.163 -0.058 ----- -0.515 -0.562 0.661 RESID 93 (T): -0.322 0.559 ----- -0.523 0.210 0.918 RESID 94 (W): -3.367 0.503 ----- -2.679 2.643 -0.139 RESID 95 (F): -0.891 0.635 ----- -0.524 -1.322 0.716 RESID 96 (I): 2.871 0.758 ----- -1.445 4.630 0.603 RESID 97 (S): 5.014 -1.069 ----- 1.819 -0.279 0.580 RESID 98 (W): -6.375 0.238 ----- -2.334 2.960 -0.936 RESID 99 (S): -3.737 ----- ----- -0.455 -1.650 0.253 RESID 100 (P): ----- ----- ----- -1.094 1.964 ----- RESID 101 (C): 4.488 ----- ----- 2.087 1.514 0.594 RESID 102 (F): -7.401 ----- ----- 0.989 0.828 0.586 RESID 103 (S): -4.222 -0.427 ----- 1.917 -2.471 2.131 RESID 104 (W): -5.114 -0.941 ----- -0.117 -1.316 -0.872 RESID 105 (G): -1.719 ----- ----- -1.050 ----- -1.371 RESID 106 (C): -0.239 -0.693 ----- 4.951 2.925 -0.697 RESID 107 (A): -2.794 -0.123 ----- 1.556 0.296 0.324 RESID 108 (G): -3.085 ----- ----- -0.663 ----- 0.020 RESID 109 (E): 1.609 0.186 ----- -0.234 1.005 0.138 RESID 110 (V): 1.863 0.009 ----- 1.245 -0.581 1.060 RESID 111 (R): 0.141 -0.038 ----- 0.155 -0.889 0.201 RESID 112 (A): -0.481 0.100 ----- 0.377 -0.083 -0.139 RESID 113 (F): 0.028 0.212 ----- -0.380 0.162 0.408 RESID 114 (L): -0.243 -0.134 ----- -0.714 -1.121 0.484 RESID 115 (Q): 0.804 0.108 ----- -0.174 0.000 -0.151 RESID 116 (E): -2.091 0.051 ----- 0.286 -0.545 -0.288 RESID 117 (N): 2.764 0.252 ----- -0.014 -0.266 -0.424 RESID 118 (T): -4.529 0.203 ----- 0.928 -0.219 0.332 RESID 119 (H): 5.563 -0.340 ----- 1.325 1.044 1.032 RESID 120 (V): 2.108 -0.122 ----- 2.936 -1.522 0.043 RESID 121 (R): -0.695 0.383 ----- -2.098 -1.077 0.394 RESID 122 (L): -0.732 0.421 ----- -0.038 2.986 0.569 RESID 123 (R): 1.114 0.357 ----- -0.355 0.754 0.687 RESID 124 (I): -0.112 0.303 ----- 0.305 2.238 0.708 RESID 125 (F): 0.086 -0.279 ----- 0.525 -0.159 1.233 RESID 126 (A): -3.306 0.780 ----- -1.573 1.045 0.275 RESID 127 (A): -2.169 0.362 ----- 1.626 -0.094 -0.031 RESID 128 (R): -9.280 ----- ----- -0.221 4.307 -1.234 RESID 129 (I): -3.880 0.140 ----- 0.076 1.117 -0.020 RESID 130 (Y): 2.320 0.829 ----- -0.518 -3.178 0.502 RESID 131 (D): 0.756 -1.101 ----- 0.978 -4.814 0.021 RESID 132 (Y): -2.890 -0.819 ----- 0.473 -0.562 -2.204 RESID 133 (D): -1.642 ----- ----- -2.054 -0.144 -0.753 RESID 134 (P): ----- -0.514 ----- 0.378 1.175 ----- RESID 135 (L): -1.936 0.345 ----- -1.149 -3.543 0.018 RESID 136 (Y): -1.963 -0.021 ----- 1.576 0.978 -0.651 RESID 137 (K): 2.214 ----- ----- 0.512 -0.767 -0.677 RESID 138 (E): 2.891 ----- ----- 0.510 -1.856 0.949 RESID 139 (A): -3.121 -0.217 ----- -0.043 1.937 0.151 RESID 140 (L): -2.857 ----- ----- -0.168 -0.291 -1.151 RESID 141 (Q): -0.360 -0.246 ----- 0.814 -0.777 0.706 RESID 142 (M): -0.171 0.180 ----- 0.372 1.023 -0.141 RESID 143 (L): 0.213 0.421 ----- 0.356 -0.244 -0.492 RESID 144 (R): 2.325 0.524 ----- -0.265 -1.985 0.403 RESID 145 (D): 6.044 -0.125 ----- 1.091 -1.722 1.003 RESID 146 (A): -1.808 0.054 ----- -0.261 -0.815 0.231 RESID 147 (G): -2.479 ----- ----- -0.388 ----- 0.071 RESID 148 (A): 2.067 0.097 ----- 0.508 -3.457 0.578 RESID 149 (Q): 2.532 -0.034 ----- -0.288 -0.442 -0.128 RESID 150 (V): 2.627 0.407 ----- -0.377 0.703 0.038 RESID 151 (S): -1.392 0.345 ----- -0.825 -0.260 0.532 RESID 152 (I): 1.228 0.655 ----- -4.009 -2.141 0.154 RESID 153 (M): -5.386 -0.494 ----- 2.703 2.195 0.202 RESID 154 (T): 2.181 0.246 ----- 0.614 0.637 1.935 RESID 155 (Y): -1.398 0.083 ----- 2.245 0.939 0.709 RESID 156 (D): -1.793 0.084 ----- 0.366 0.215 -0.294 RESID 157 (E): -2.445 -0.102 ----- 1.388 1.606 -0.018 RESID 158 (F): -0.784 -0.054 ----- 1.460 1.358 -0.353 RESID 159 (K): -0.082 0.404 ----- -0.527 -0.236 0.814 RESID 160 (H): -2.690 -0.256 ----- 1.670 -1.445 0.047 RESID 161 (C): -0.908 0.797 ----- 0.907 1.821 0.189 RESID 162 (W): 0.563 0.337 ----- 0.061 -0.736 -0.086 RESID 163 (D): -3.764 0.315 ----- 1.209 1.010 0.441 RESID 164 (T): -1.240 -0.282 ----- 0.152 0.824 -0.410 RESID 165 (F): -4.352 0.060 ----- 0.729 -0.175 1.099 RESID 166 (V): 0.560 0.014 ----- 1.300 -3.730 0.053 RESID 167 (D): 1.946 -0.526 ----- -2.065 -1.510 0.227 RESID 168 (H): 1.456 0.127 ----- -2.213 2.402 -0.155 RESID 169 (Q): 3.322 -0.215 ----- -0.070 -0.454 0.120 RESID 170 (G): 10.547 ----- ----- 0.555 ----- 6.289 RESID 171 (C): 0.988 -0.252 ----- 1.427 -1.132 1.213 RESID 172 (P): ----- -0.086 ----- -0.339 0.146 ----- RESID 173 (F): 0.252 -0.272 ----- -1.511 -0.513 0.531 RESID 174 (Q): 4.796 0.061 ----- -1.603 0.563 0.278 RESID 175 (P): ----- -1.193 ----- 0.232 ----- ----- RESID 176 (W): -5.495 -0.140 ----- 0.406 -0.720 -1.837 RESID 177 (D): -2.776 -0.043 ----- -0.216 0.554 0.064 RESID 178 (G): 0.895 ----- ----- 0.596 ----- 0.953 RESID 179 (L): -0.626 0.558 ----- 2.450 0.569 -0.960 RESID 180 (D): 0.928 0.105 ----- 0.608 0.850 0.283 RESID 181 (E): 1.705 0.048 ----- -0.135 -0.465 0.514 RESID 182 (H): 1.077 0.442 ----- -0.414 -0.783 0.506 RESID 183 (S): 1.597 0.385 ----- 1.164 2.671 0.632 RESID 184 (Q): 1.174 0.217 ----- 0.395 0.294 0.572 RESID 185 (A): 2.536 0.184 ----- 0.709 0.112 0.949 RESID 186 (L): 0.565 0.263 ----- 0.064 1.441 0.987 RESID 187 (S): 2.984 -0.119 ----- 1.516 0.060 0.155 RESID 188 (G): 0.065 ----- ----- 0.644 ----- 0.792 RESID 189 (R): 0.575 0.171 ----- 0.160 0.339 0.132 RESID 190 (L): 0.939 0.042 ----- 0.444 -0.072 1.025 RESID 191 (R): 1.756 -0.001 ----- 1.375 0.091 0.562 RESID 192 (A): -2.570 -0.053 ----- 0.409 -0.591 -0.353 RESID 193 (I): -1.337 -0.087 ----- 0.866 1.064 0.294 RESID 194 (L): -2.108 0.223 ----- -0.529 -0.674 0.687 RESID 195 (Q): 2.539 0.373 ----- -0.023 1.822 0.473 RESID 196 (N): -0.662 0.351 ----- -0.509 -0.325 -0.583 RESID 197 (Q): 1.217 0.180 ----- -1.975 0.552 -0.255 RESID 198 (G): 3.646 ----- ----- 0.192 ----- 0.239 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 182 Average Difference: 0.081 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 193 Average Difference: -0.043 +/- 0.390 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: 1.178 ppm Count: 195 Average Difference: -0.089 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 178 Average Difference: -0.095 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.865 ppm Count: 184 Average Difference: -0.216 +/- 0.840 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 3.839 0.535 RESID 2 (E): CA 56.348 56.348 58.232 -1.884 RESID 2 (E): CB 30.453 30.453 28.846 1.607 RESID 3 (A): N 125.932 125.932 121.746 4.186 RESID 3 (A): HA 4.350 4.350 3.872 0.478 RESID 3 (A): CA 52.407 52.407 53.507 -1.100 RESID 3 (A): CB 19.580 19.580 17.783 1.797 RESID 3 (A): H 8.526 8.526 8.393 0.133 RESID 4 (S): N 116.729 116.729 115.311 1.418 RESID 4 (S): HA 4.766 4.766 4.278 0.488 RESID 4 (S): CA 56.283 56.283 58.355 -2.072 RESID 4 (S): CB 63.278 63.278 61.537 1.741 RESID 4 (S): H 8.397 8.397 8.234 0.163 RESID 5 (P): HA 4.446 4.446 4.222 0.224 RESID 5 (P): CA 63.306 63.306 63.896 -0.590 RESID 5 (P): CB 32.097 32.097 31.597 0.500 RESID 6 (A): N 124.236 124.236 120.415 3.821 RESID 6 (A): HA 4.333 4.333 4.039 0.294 RESID 6 (A): CA 52.563 52.563 52.783 -0.220 RESID 6 (A): CB 19.334 19.334 17.389 1.945 RESID 6 (A): H 8.411 8.411 8.439 -0.028 RESID 7 (S): N 114.497 114.497 113.336 1.161 RESID 7 (S): HA 4.475 4.475 4.597 -0.122 RESID 7 (S): CA 58.258 58.258 57.868 0.390 RESID 7 (S): CB 64.174 64.174 64.332 -0.158 RESID 7 (S): H 8.195 8.195 8.365 -0.170 RESID 8 (G): N 110.497 110.497 110.971 -0.474 RESID 8 (G): CA 44.846 44.846 44.251 0.595 RESID 8 (G): H 8.226 8.226 8.014 0.212 RESID 9 (P): HA 4.449 4.449 4.465 -0.016 RESID 9 (P): CA 63.434 63.434 62.554 0.880 RESID 9 (P): CB 32.193 32.193 32.204 -0.011 RESID 10 (R): N 120.534 120.534 116.856 3.678 RESID 10 (R): HA 4.341 4.341 4.053 0.288 RESID 10 (R): CA 56.016 56.016 56.798 -0.782 RESID 10 (R): CB 30.809 30.809 29.986 0.823 RESID 10 (R): H 8.469 8.469 8.544 -0.075 RESID 11 (H): HA 4.825 4.825 4.716 0.109 RESID 11 (H): CA 55.461 55.461 55.394 0.067 RESID 11 (H): CB 30.191 30.191 30.371 -0.180 RESID 12 (L): N 122.284 122.284 122.344 -0.060 RESID 12 (L): CA 53.609 53.609 53.851 -0.242 RESID 12 (L): CB 45.030 45.030 43.232 1.798 RESID 12 (L): H 8.250 8.250 8.348 -0.098 RESID 13 (M): N 121.493 121.493 119.150 2.343 RESID 13 (M): HA 4.038 4.038 4.492 -0.454 RESID 13 (M): CA 54.449 54.449 55.235 -0.786 RESID 13 (M): CB 35.015 35.015 33.312 1.703 RESID 13 (M): H 8.955 8.955 8.394 0.561 RESID 14 (D): N 127.113 127.113 120.532 6.581 RESID 14 (D): HA 4.100 4.100 5.332 -1.232 RESID 14 (D): CA 52.456 52.456 52.728 -0.272 RESID 14 (D): CB 42.510 42.510 41.082 1.428 RESID 14 (D): H 8.514 8.514 8.441 0.073 RESID 15 (P): HA 3.853 3.853 3.764 0.089 RESID 15 (P): CA 66.654 66.654 65.992 0.662 RESID 15 (P): CB 31.651 31.651 31.889 -0.238 RESID 16 (H): N 115.776 115.776 116.164 -0.388 RESID 16 (H): HA 4.278 4.278 4.384 -0.106 RESID 16 (H): CA 58.918 58.918 59.786 -0.868 RESID 16 (H): CB 29.208 29.208 29.619 -0.410 RESID 16 (H): H 8.591 8.591 8.456 0.135 RESID 17 (I): N 122.675 122.675 118.558 4.117 RESID 17 (I): HA 3.484 3.484 3.693 -0.209 RESID 17 (I): CA 63.226 63.226 64.855 -1.629 RESID 17 (I): CB 36.097 36.097 36.938 -0.841 RESID 17 (I): H 7.558 7.558 8.247 -0.689 RESID 18 (F): N 120.513 120.513 120.856 -0.343 RESID 18 (F): HA 4.003 4.003 4.289 -0.286 RESID 18 (F): CA 62.804 62.804 61.943 0.861 RESID 18 (F): CB 39.640 39.640 39.877 -0.237 RESID 18 (F): H 7.831 7.831 7.810 0.021 RESID 19 (T): N 114.555 114.555 115.596 -1.041 RESID 19 (T): HA 3.657 3.657 4.064 -0.407 RESID 19 (T): CA 66.485 66.485 66.283 0.202 RESID 19 (T): CB 68.345 68.345 68.722 -0.377 RESID 19 (T): H 9.036 9.036 8.610 0.426 RESID 20 (S): N 113.030 113.030 117.361 -4.331 RESID 20 (S): HA 4.062 4.062 4.195 -0.133 RESID 20 (S): CA 60.610 60.610 61.589 -0.979 RESID 20 (S): CB 63.843 63.843 62.950 0.893 RESID 20 (S): H 7.809 7.809 8.072 -0.263 RESID 21 (N): N 115.629 115.629 120.859 -5.230 RESID 21 (N): HA 4.411 4.411 4.382 0.029 RESID 21 (N): CA 56.989 56.989 55.638 1.351 RESID 21 (N): CB 41.580 41.580 38.338 3.242 RESID 21 (N): H 7.362 7.362 7.740 -0.378 RESID 22 (F): N 117.773 117.773 114.432 3.341 RESID 22 (F): HA 4.273 4.273 4.585 -0.312 RESID 22 (F): CA 56.460 56.460 57.207 -0.747 RESID 22 (F): CB 37.830 37.830 39.283 -1.453 RESID 22 (F): H 8.296 8.296 8.111 0.185 RESID 23 (N): N 115.026 115.026 121.322 -6.296 RESID 23 (N): HA 4.529 4.529 4.637 -0.108 RESID 23 (N): CA 53.642 53.642 54.588 -0.946 RESID 23 (N): CB 36.623 36.623 39.153 -2.530 RESID 23 (N): H 6.097 6.097 7.900 -1.803 RESID 24 (N): N 122.900 122.900 117.510 5.390 RESID 24 (N): HA 4.433 4.433 4.685 -0.252 RESID 24 (N): CA 53.273 53.273 53.155 0.118 RESID 24 (N): CB 37.892 37.892 39.621 -1.729 RESID 24 (N): H 7.083 7.083 8.139 -1.056 RESID 25 (G): N 105.587 105.587 113.555 -7.968 RESID 25 (G): CA 44.865 44.865 45.390 -0.525 RESID 25 (G): H 8.520 8.520 8.550 -0.030 RESID 26 (I): N 120.182 120.182 119.631 0.551 RESID 26 (I): HA 4.174 4.174 4.249 -0.075 RESID 26 (I): CA 60.443 60.443 58.589 1.854 RESID 26 (I): CB 40.515 40.515 38.904 1.611 RESID 26 (I): H 6.944 6.944 7.504 -0.560 RESID 27 (G): N 111.665 111.665 107.811 3.854 RESID 27 (G): CA 45.319 45.319 45.350 -0.031 RESID 27 (G): H 8.457 8.457 8.309 0.148 RESID 28 (R): N 117.565 117.565 118.881 -1.316 RESID 28 (R): CA 53.565 53.565 55.002 -1.437 RESID 28 (R): H 6.741 6.741 7.910 -1.169 RESID 29 (H): CA 58.003 58.003 55.413 2.590 RESID 29 (H): CB 29.044 29.044 28.071 0.973 RESID 29 (H): H 8.636 8.636 8.636 0.000 RESID 30 (K): N 119.344 119.344 123.193 -3.849 RESID 30 (K): HA 4.421 4.421 4.315 0.106 RESID 30 (K): CA 56.864 56.864 56.018 0.846 RESID 30 (K): CB 35.191 35.191 33.573 1.618 RESID 30 (K): H 7.870 7.870 7.508 0.362 RESID 31 (T): N 118.233 118.233 116.161 2.072 RESID 31 (T): HA 4.125 4.125 3.611 0.514 RESID 31 (T): CA 63.175 63.175 63.778 -0.603 RESID 31 (T): H 8.436 8.436 7.381 1.055 RESID 32 (Y): N 124.026 124.026 124.833 -0.807 RESID 32 (Y): HA 4.936 4.936 4.780 0.156 RESID 32 (Y): CA 57.501 57.501 57.799 -0.298 RESID 32 (Y): CB 44.404 44.404 42.505 1.899 RESID 32 (Y): H 8.244 8.244 8.582 -0.338 RESID 33 (L): N 125.428 125.428 124.912 0.516 RESID 33 (L): HA 5.079 5.079 5.463 -0.384 RESID 33 (L): CA 54.838 54.838 53.172 1.667 RESID 33 (L): CB 46.984 46.984 45.473 1.511 RESID 33 (L): H 9.232 9.232 8.295 0.937 RESID 34 (C): N 125.975 125.975 125.116 0.859 RESID 34 (C): HA 5.006 5.006 5.079 -0.073 RESID 34 (C): CA 57.145 57.145 56.288 0.857 RESID 34 (C): CB 28.302 28.302 27.921 0.381 RESID 34 (C): H 9.640 9.640 9.055 0.585 RESID 35 (Y): N 121.183 121.183 121.123 0.060 RESID 35 (Y): HA 6.488 6.488 5.728 0.760 RESID 35 (Y): CA 54.782 54.782 54.835 -0.053 RESID 35 (Y): CB 43.090 43.090 41.295 1.795 RESID 35 (Y): H 9.094 9.094 8.927 0.167 RESID 36 (E): N 115.538 115.538 120.738 -5.200 RESID 36 (E): HA 5.435 5.435 4.918 0.517 RESID 36 (E): CA 55.391 55.391 54.342 1.050 RESID 36 (E): CB 34.544 34.544 35.209 -0.665 RESID 36 (E): H 8.977 8.977 8.555 0.422 RESID 37 (V): N 121.600 121.600 122.317 -0.717 RESID 37 (V): HA 5.159 5.159 4.848 0.311 RESID 37 (V): CA 62.048 62.048 61.864 0.184 RESID 37 (V): CB 35.070 35.070 35.059 0.011 RESID 37 (V): H 9.271 9.271 8.995 0.276 RESID 38 (E): N 125.227 125.227 125.715 -0.488 RESID 38 (E): HA 5.218 5.218 5.213 0.005 RESID 38 (E): CA 54.252 54.252 54.672 -0.420 RESID 38 (E): CB 34.927 34.927 32.785 2.143 RESID 38 (E): H 9.114 9.114 8.523 0.591 RESID 39 (R): N 124.872 124.872 126.506 -1.634 RESID 39 (R): HA 5.365 5.365 4.282 1.083 RESID 39 (R): CA 55.247 55.247 55.398 -0.151 RESID 39 (R): CB 32.565 32.565 31.527 1.038 RESID 39 (R): H 9.215 9.215 8.402 0.813 RESID 40 (L): N 126.510 126.510 126.501 0.009 RESID 40 (L): HA 4.753 4.753 4.494 0.259 RESID 40 (L): CA 54.323 54.323 55.331 -1.008 RESID 40 (L): CB 40.843 40.843 41.516 -0.673 RESID 40 (L): H 8.659 8.659 7.752 0.907 RESID 41 (D): N 124.410 124.410 122.966 1.444 RESID 41 (D): HA 4.793 4.793 4.738 0.055 RESID 41 (D): CA 53.218 53.218 53.802 -0.584 RESID 41 (D): CB 41.733 41.733 42.753 -1.020 RESID 41 (D): H 8.575 8.575 8.523 0.052 RESID 42 (N): N 123.319 123.319 123.208 0.111 RESID 42 (N): HA 4.420 4.420 4.353 0.067 RESID 42 (N): CA 54.173 54.173 53.532 0.641 RESID 42 (N): CB 37.847 37.847 38.625 -0.778 RESID 42 (N): H 9.048 9.048 9.036 0.012 RESID 43 (G): N 106.044 106.044 102.314 3.730 RESID 43 (G): CA 45.394 45.394 45.081 0.313 RESID 43 (G): H 8.548 8.548 8.255 0.293 RESID 44 (T): N 115.893 115.893 119.048 -3.155 RESID 44 (T): HA 4.524 4.524 4.470 0.054 RESID 44 (T): CA 61.285 61.285 61.925 -0.640 RESID 44 (T): CB 70.572 70.572 69.721 0.851 RESID 44 (T): H 7.833 7.833 7.954 -0.121 RESID 45 (S): N 119.589 119.589 121.932 -2.343 RESID 45 (S): HA 4.804 4.804 4.469 0.335 RESID 45 (S): CA 58.080 58.080 58.287 -0.207 RESID 45 (S): CB 64.265 64.265 63.293 0.972 RESID 45 (S): H 8.590 8.590 8.653 -0.063 RESID 46 (V): N 125.827 125.827 127.382 -1.555 RESID 46 (V): HA 4.293 4.293 4.141 0.152 RESID 46 (V): CA 61.843 61.843 61.535 0.308 RESID 46 (V): CB 33.517 33.517 32.248 1.268 RESID 46 (V): H 9.034 9.034 8.431 0.603 RESID 47 (K): N 126.528 126.528 128.697 -2.169 RESID 47 (K): HA 4.285 4.285 4.599 -0.314 RESID 47 (K): CA 57.665 57.665 55.897 1.768 RESID 47 (K): CB 32.792 32.792 33.519 -0.727 RESID 47 (K): H 8.738 8.738 8.422 0.316 RESID 48 (M): N 122.645 122.645 125.303 -2.658 RESID 48 (M): HA 5.195 5.195 4.616 0.579 RESID 48 (M): CA 54.747 54.747 55.636 -0.889 RESID 48 (M): CB 32.379 32.379 33.951 -1.572 RESID 48 (M): H 8.334 8.334 8.181 0.153 RESID 49 (D): N 123.713 123.713 120.867 2.846 RESID 49 (D): HA 4.424 4.424 4.565 -0.141 RESID 49 (D): CA 56.610 56.610 56.915 -0.305 RESID 49 (D): CB 41.034 41.034 41.536 -0.502 RESID 49 (D): H 8.575 8.575 8.539 0.036 RESID 50 (Q): N 117.540 117.540 119.382 -1.842 RESID 50 (Q): H 9.110 9.110 8.553 0.557 RESID 51 (H): HA 5.151 5.151 4.760 0.391 RESID 51 (H): CA 54.834 54.834 56.323 -1.489 RESID 51 (H): H 8.031 8.031 8.063 -0.032 RESID 52 (R): N 117.888 117.888 119.054 -1.166 RESID 52 (R): HA 5.237 5.237 4.434 0.803 RESID 52 (R): CA 55.055 55.055 54.599 0.456 RESID 52 (R): CB 33.054 33.054 32.223 0.831 RESID 52 (R): H 7.685 7.685 7.417 0.268 RESID 53 (G): N 108.573 108.573 105.799 2.774 RESID 53 (G): CA 45.708 45.708 45.260 0.449 RESID 53 (G): H 7.529 7.529 7.078 0.451 RESID 54 (F): N 113.146 113.146 115.826 -2.680 RESID 54 (F): HA 5.995 5.995 5.630 0.365 RESID 54 (F): CA 55.856 55.856 56.148 -0.291 RESID 54 (F): CB 44.363 44.363 42.511 1.853 RESID 54 (F): H 8.287 8.287 7.733 0.554 RESID 55 (L): N 119.389 119.389 114.688 4.701 RESID 55 (L): HA 4.695 4.695 4.469 0.226 RESID 55 (L): CA 53.712 53.712 54.279 -0.567 RESID 55 (L): CB 46.628 46.628 45.205 1.423 RESID 55 (L): H 9.452 9.452 8.702 0.750 RESID 56 (H): N 114.176 114.176 116.669 -2.493 RESID 56 (H): HA 5.439 5.439 5.117 0.322 RESID 56 (H): CA 53.465 53.465 53.388 0.077 RESID 56 (H): CB 31.467 31.467 30.902 0.565 RESID 56 (H): H 7.709 7.709 7.038 0.671 RESID 57 (N): N 116.522 116.522 117.444 -0.922 RESID 57 (N): HA 4.415 4.415 4.546 -0.131 RESID 57 (N): CA 54.184 54.184 53.117 1.067 RESID 57 (N): CB 38.662 38.662 40.699 -2.037 RESID 57 (N): H 8.684 8.684 7.917 0.767 RESID 58 (Q): N 122.850 122.850 117.794 5.056 RESID 58 (Q): HA 4.389 4.389 3.891 0.498 RESID 58 (Q): CA 54.853 54.853 58.459 -3.606 RESID 58 (Q): CB 30.382 30.382 28.534 1.848 RESID 58 (Q): H 9.099 9.099 8.261 0.838 RESID 59 (A): HA 4.300 4.300 3.974 0.326 RESID 59 (A): CA 52.504 52.504 52.777 -0.273 RESID 59 (A): CB 19.421 19.421 18.772 0.649 RESID 60 (K): N 119.998 119.998 120.744 -0.746 RESID 60 (K): HA 3.776 3.776 4.203 -0.427 RESID 60 (K): CA 56.301 56.301 56.680 -0.379 RESID 60 (K): CB 32.816 32.816 32.750 0.066 RESID 60 (K): H 8.344 8.344 8.411 -0.067 RESID 61 (N): N 119.688 119.688 113.883 5.805 RESID 61 (N): HA 4.455 4.455 4.447 0.008 RESID 61 (N): CA 52.904 52.904 53.547 -0.643 RESID 61 (N): CB 38.537 38.537 36.531 2.006 RESID 61 (N): H 8.643 8.643 8.522 0.121 RESID 62 (L): N 124.761 124.761 119.548 5.213 RESID 62 (L): HA 3.934 3.934 4.241 -0.307 RESID 62 (L): CA 57.245 57.245 58.456 -1.211 RESID 62 (L): CB 40.943 40.943 41.855 -0.912 RESID 62 (L): H 8.873 8.873 8.116 0.757 RESID 63 (L): N 120.312 120.312 119.937 0.375 RESID 63 (L): HA 4.199 4.199 4.167 0.032 RESID 63 (L): CA 57.077 57.077 57.606 -0.529 RESID 63 (L): CB 41.257 41.257 41.303 -0.046 RESID 63 (L): H 8.145 8.145 8.134 0.011 RESID 64 (C): N 113.898 113.898 115.291 -1.393 RESID 64 (C): HA 4.171 4.171 4.361 -0.190 RESID 64 (C): CA 57.784 57.784 59.479 -1.695 RESID 64 (C): CB 28.718 28.718 27.389 1.329 RESID 64 (C): H 7.376 7.376 7.832 -0.456 RESID 65 (G): N 108.894 108.894 108.221 0.673 RESID 65 (G): CA 45.983 45.983 46.410 -0.427 RESID 65 (G): H 7.789 7.789 8.284 -0.495 RESID 66 (F): N 118.711 118.711 118.495 0.216 RESID 66 (F): HA 3.917 3.917 4.367 -0.450 RESID 66 (F): CA 55.940 55.940 58.176 -2.236 RESID 66 (F): CB 40.268 40.268 39.979 0.289 RESID 66 (F): H 7.699 7.699 7.641 0.058 RESID 67 (Y): N 124.623 124.623 115.996 8.627 RESID 67 (Y): HA 4.300 4.300 4.962 -0.662 RESID 67 (Y): CA 58.764 58.764 57.344 1.419 RESID 67 (Y): CB 38.153 38.153 39.392 -1.239 RESID 67 (Y): H 8.568 8.568 7.389 1.179 RESID 69 (R): N 121.427 121.427 119.690 1.737 RESID 69 (R): CA 57.057 57.057 54.691 2.366 RESID 69 (R): CB 32.296 32.296 32.095 0.201 RESID 69 (R): H 8.313 8.313 8.101 0.212 RESID 70 (H): N 128.351 128.351 122.716 5.635 RESID 70 (H): HA 4.782 4.782 4.341 0.441 RESID 70 (H): CA 56.716 56.716 55.239 1.477 RESID 70 (H): CB 31.776 31.776 30.576 1.200 RESID 70 (H): H 9.182 9.182 8.998 0.184 RESID 71 (A): N 125.649 125.649 125.362 0.287 RESID 71 (A): HA 3.357 3.357 3.950 -0.593 RESID 71 (A): CA 55.782 55.782 54.449 1.333 RESID 71 (A): CB 18.010 18.010 18.800 -0.790 RESID 71 (A): H 8.968 8.968 8.708 0.260 RESID 72 (E): N 119.941 119.941 118.733 1.208 RESID 72 (E): HA 2.977 2.977 3.656 -0.679 RESID 72 (E): CA 60.956 60.956 59.211 1.745 RESID 72 (E): CB 28.006 28.006 28.969 -0.963 RESID 72 (E): H 12.692 12.692 8.223 4.469 RESID 73 (L): N 114.882 114.882 118.891 -4.009 RESID 73 (L): HA 3.585 3.585 3.885 -0.300 RESID 73 (L): CA 56.661 56.661 58.203 -1.542 RESID 73 (L): CB 39.245 39.245 41.597 -2.352 RESID 73 (L): H 6.637 6.637 6.976 -0.339 RESID 74 (R): N 117.799 117.799 117.604 0.195 RESID 74 (R): CA 59.042 59.042 58.470 0.572 RESID 74 (R): CB 29.175 29.175 29.360 -0.185 RESID 74 (R): H 7.556 7.556 7.643 -0.087 RESID 75 (F): N 119.783 119.783 120.261 -0.478 RESID 75 (F): HA 3.561 3.561 4.237 -0.676 RESID 75 (F): CA 61.674 61.674 59.726 1.948 RESID 75 (F): CB 38.038 38.038 38.950 -0.912 RESID 75 (F): H 8.233 8.233 7.608 0.625 RESID 76 (L): N 119.526 119.526 120.359 -0.833 RESID 76 (L): HA 3.558 3.558 3.363 0.195 RESID 76 (L): CA 58.039 58.039 57.081 0.959 RESID 76 (L): CB 39.016 39.016 41.971 -2.955 RESID 76 (L): H 7.629 7.629 7.560 0.069 RESID 77 (D): N 118.215 118.215 119.945 -1.730 RESID 77 (D): HA 4.158 4.158 4.411 -0.253 RESID 77 (D): CA 56.400 56.400 56.293 0.107 RESID 77 (D): CB 40.368 40.368 41.312 -0.944 RESID 77 (D): H 8.190 8.190 8.324 -0.134 RESID 78 (L): N 117.496 117.496 115.096 2.400 RESID 78 (L): HA 4.290 4.290 4.541 -0.251 RESID 78 (L): CA 54.985 54.985 55.514 -0.529 RESID 78 (L): CB 42.401 42.401 42.099 0.302 RESID 78 (L): H 7.252 7.252 7.264 -0.012 RESID 79 (V): N 120.915 120.915 123.261 -2.346 RESID 79 (V): HA 3.223 3.223 3.484 -0.261 RESID 79 (V): CA 68.528 68.528 67.454 1.074 RESID 79 (V): CB 29.120 29.120 28.809 0.311 RESID 79 (V): H 7.179 7.179 7.324 -0.145 RESID 80 (P): HA 3.975 3.975 4.316 -0.341 RESID 80 (P): CA 66.787 66.787 65.828 0.959 RESID 80 (P): CB 29.808 29.808 31.030 -1.222 RESID 81 (S): N 112.727 112.727 114.379 -1.652 RESID 81 (S): HA 4.314 4.314 4.283 0.031 RESID 81 (S): CA 60.618 60.618 60.462 0.156 RESID 81 (S): CB 63.450 63.450 62.853 0.597 RESID 81 (S): H 7.828 7.828 7.435 0.393 RESID 82 (L): N 120.918 120.918 119.137 1.781 RESID 82 (L): HA 3.874 3.874 4.243 -0.369 RESID 82 (L): CA 55.492 55.492 56.131 -0.639 RESID 82 (L): CB 40.211 40.211 42.622 -2.411 RESID 82 (L): H 7.912 7.912 7.760 0.152 RESID 83 (Q): N 111.397 111.397 113.440 -2.043 RESID 83 (Q): HA 3.808 3.808 3.898 -0.090 RESID 83 (Q): CA 56.166 56.166 55.694 0.472 RESID 83 (Q): CB 26.668 26.668 25.801 0.867 RESID 83 (Q): H 7.458 7.458 7.527 -0.069 RESID 84 (L): N 118.520 118.520 119.352 -0.832 RESID 84 (L): HA 3.719 3.719 3.977 -0.258 RESID 84 (L): CA 54.742 54.742 55.904 -1.162 RESID 84 (L): CB 39.245 39.245 42.166 -2.921 RESID 84 (L): H 8.736 8.736 7.966 0.770 RESID 85 (D): N 126.187 126.187 120.469 5.718 RESID 85 (D): HA 4.883 4.883 5.121 -0.238 RESID 85 (D): CA 51.346 51.346 51.137 0.209 RESID 85 (D): CB 42.948 42.948 41.819 1.129 RESID 85 (D): H 8.415 8.415 8.294 0.120 RESID 86 (P): HA 3.928 3.928 3.513 0.415 RESID 86 (P): CA 63.638 63.638 64.409 -0.770 RESID 86 (P): CB 31.286 31.286 31.562 -0.276 RESID 87 (A): N 121.030 121.030 117.457 3.573 RESID 87 (A): HA 4.418 4.418 4.157 0.261 RESID 87 (A): CA 52.172 52.172 53.496 -1.324 RESID 87 (A): CB 19.348 19.348 19.115 0.233 RESID 87 (A): H 8.504 8.504 8.067 0.437 RESID 88 (Q): N 119.601 119.601 115.138 4.463 RESID 88 (Q): HA 4.522 4.522 4.605 -0.083 RESID 88 (Q): CA 53.434 53.434 54.176 -0.742 RESID 88 (Q): CB 30.049 30.049 32.908 -2.859 RESID 88 (Q): H 8.125 8.125 7.900 0.225 RESID 89 (I): N 118.195 118.195 117.478 0.717 RESID 89 (I): HA 4.969 4.969 5.251 -0.282 RESID 89 (I): CA 59.541 59.541 59.838 -0.297 RESID 89 (I): CB 39.252 39.252 40.245 -0.994 RESID 89 (I): H 8.099 8.099 8.207 -0.108 RESID 90 (Y): N 122.421 122.421 121.355 1.066 RESID 90 (Y): HA 5.361 5.361 5.162 0.199 RESID 90 (Y): CA 56.040 56.040 57.142 -1.102 RESID 90 (Y): CB 42.826 42.826 43.834 -1.008 RESID 90 (Y): H 8.892 8.892 8.425 0.467 RESID 91 (R): N 121.043 121.043 121.264 -0.221 RESID 91 (R): HA 5.243 5.243 4.710 0.533 RESID 91 (R): CA 54.535 54.535 54.633 -0.098 RESID 91 (R): CB 33.132 33.132 32.058 1.074 RESID 91 (R): H 9.327 9.327 8.753 0.574 RESID 92 (V): N 132.287 132.287 129.317 2.970 RESID 92 (V): HA 4.924 4.924 4.961 -0.037 RESID 92 (V): CA 60.905 60.905 61.456 -0.551 RESID 92 (V): CB 32.853 32.853 32.443 0.410 RESID 92 (V): H 9.668 9.668 8.628 1.040 RESID 93 (T): N 124.468 124.468 125.323 -0.855 RESID 93 (T): HA 5.264 5.264 4.655 0.609 RESID 93 (T): CA 61.616 61.616 62.583 -0.967 RESID 93 (T): CB 70.082 70.082 69.656 0.426 RESID 93 (T): H 9.381 9.381 8.398 0.983 RESID 94 (W): N 124.491 124.491 127.831 -3.340 RESID 94 (W): HA 5.666 5.666 5.040 0.626 RESID 94 (W): CA 52.205 52.205 55.067 -2.862 RESID 94 (W): CB 33.668 33.668 31.028 2.640 RESID 94 (W): H 9.071 9.071 9.100 -0.029 RESID 95 (F): N 122.179 122.179 122.805 -0.626 RESID 95 (F): HA 5.670 5.670 5.003 0.667 RESID 95 (F): CA 56.774 56.774 57.362 -0.588 RESID 95 (F): CB 39.449 39.449 40.368 -0.919 RESID 95 (F): H 9.578 9.578 8.993 0.585 RESID 96 (I): N 125.072 125.072 122.598 2.474 RESID 96 (I): HA 5.973 5.973 5.191 0.782 RESID 96 (I): CA 58.427 58.427 59.916 -1.489 RESID 96 (I): CB 45.073 45.073 40.261 4.812 RESID 96 (I): H 9.816 9.816 9.381 0.435 RESID 97 (S): N 124.020 124.020 119.947 4.073 RESID 97 (S): HA 3.623 3.623 4.613 -0.990 RESID 97 (S): CA 61.750 61.750 60.459 1.291 RESID 97 (S): CB 63.711 63.711 63.536 0.175 RESID 97 (S): H 9.156 9.156 8.525 0.631 RESID 98 (W): N 114.829 114.829 120.898 -6.069 RESID 98 (W): HA 5.339 5.339 5.170 0.169 RESID 98 (W): CA 54.671 54.671 56.635 -1.964 RESID 98 (W): CB 34.751 34.751 31.642 3.109 RESID 98 (W): H 6.619 6.619 7.585 -0.966 RESID 99 (S): N 115.444 115.444 118.342 -2.898 RESID 99 (S): CA 58.045 58.045 57.356 0.689 RESID 99 (S): CB 61.927 61.927 63.722 -1.795 RESID 99 (S): H 8.590 8.590 8.336 0.254 RESID 100 (P): CA 61.925 61.925 63.449 -1.524 RESID 100 (P): CB 34.796 34.796 32.523 2.273 RESID 101 (C): N 121.768 121.768 115.017 6.751 RESID 101 (C): CA 58.659 58.659 58.542 0.117 RESID 101 (C): CB 30.189 30.189 29.168 1.021 RESID 101 (C): H 8.686 8.686 8.031 0.655 RESID 102 (F): N 115.031 115.031 123.089 -8.058 RESID 102 (F): CA 58.960 58.960 54.965 3.995 RESID 102 (F): CB 40.157 40.157 39.036 1.121 RESID 102 (F): H 9.318 9.318 8.070 1.248 RESID 103 (S): N 119.552 119.552 123.944 -4.392 RESID 103 (S): HA 3.713 3.713 4.173 -0.460 RESID 103 (S): CA 63.368 63.368 62.161 1.207 RESID 103 (S): CB 60.539 60.539 63.195 -2.656 RESID 103 (S): H 10.858 10.858 8.795 2.063 RESID 104 (W): N 117.909 117.909 121.072 -3.163 RESID 104 (W): HA 3.776 3.776 4.652 -0.876 RESID 104 (W): CA 59.214 59.214 59.649 -0.435 RESID 104 (W): CB 27.886 27.886 28.759 -0.873 RESID 104 (W): H 7.880 7.880 8.600 -0.720 RESID 105 (G): N 106.359 106.359 107.978 -1.619 RESID 105 (G): CA 46.081 46.081 46.715 -0.634 RESID 105 (G): H 7.468 7.468 8.649 -1.181 RESID 106 (C): N 120.359 120.359 121.228 -0.869 RESID 106 (C): HA 3.859 3.859 4.683 -0.824 RESID 106 (C): CA 67.102 67.102 61.583 5.519 RESID 106 (C): CB 28.718 28.718 26.226 2.492 RESID 106 (C): H 7.366 7.366 8.194 -0.828 RESID 107 (A): N 119.725 119.725 123.803 -4.078 RESID 107 (A): HA 3.865 3.865 4.115 -0.250 RESID 107 (A): CA 56.934 56.934 55.228 1.706 RESID 107 (A): CB 18.443 18.443 18.116 0.327 RESID 107 (A): H 8.719 8.719 8.224 0.495 RESID 108 (G): N 103.829 103.829 106.615 -2.786 RESID 108 (G): CA 46.894 46.894 47.338 -0.444 RESID 108 (G): H 8.555 8.555 8.260 0.295 RESID 109 (E): N 123.162 123.162 121.495 1.667 RESID 109 (E): HA 4.266 4.266 4.143 0.123 RESID 109 (E): CA 59.292 59.292 58.988 0.304 RESID 109 (E): CB 30.382 30.382 29.497 0.885 RESID 109 (E): H 8.023 8.023 7.612 0.411 RESID 110 (V): N 121.866 121.866 120.095 1.771 RESID 110 (V): HA 3.699 3.699 3.638 0.061 RESID 110 (V): CA 67.043 67.043 65.660 1.383 RESID 110 (V): CB 31.006 31.006 31.062 -0.056 RESID 110 (V): H 8.942 8.942 8.122 0.820 RESID 111 (R): N 120.587 120.587 120.379 0.208 RESID 111 (R): HA 3.786 3.786 3.904 -0.118 RESID 111 (R): CA 60.081 60.081 59.373 0.708 RESID 111 (R): CB 29.175 29.175 29.419 -0.244 RESID 111 (R): H 8.653 8.653 8.533 0.120 RESID 112 (A): N 120.687 120.687 121.665 -0.978 RESID 112 (A): HA 4.134 4.134 3.988 0.146 RESID 112 (A): CA 55.418 55.418 54.763 0.655 RESID 112 (A): CB 17.991 17.991 17.980 0.011 RESID 112 (A): H 7.875 7.875 7.868 0.007 RESID 113 (F): N 118.950 118.950 118.364 0.586 RESID 113 (F): HA 4.337 4.337 4.312 0.025 RESID 113 (F): CA 61.376 61.376 61.486 -0.111 RESID 113 (F): CB 39.387 39.387 39.334 0.053 RESID 113 (F): H 8.139 8.139 7.848 0.291 RESID 114 (L): N 120.595 120.595 120.439 0.156 RESID 114 (L): HA 3.800 3.800 3.873 -0.073 RESID 114 (L): CA 57.133 57.133 57.751 -0.618 RESID 114 (L): CB 40.909 40.909 42.248 -1.339 RESID 114 (L): H 8.639 8.639 8.345 0.294 RESID 115 (Q): N 117.666 117.666 115.901 1.765 RESID 115 (Q): HA 4.023 4.023 4.008 0.015 RESID 115 (Q): CA 58.386 58.386 58.203 0.183 RESID 115 (Q): CB 28.538 28.538 28.227 0.312 RESID 115 (Q): H 8.167 8.167 8.109 0.058 RESID 116 (E): N 115.380 115.380 119.801 -4.421 RESID 116 (E): HA 4.322 4.322 4.274 0.048 RESID 116 (E): CA 57.062 57.062 56.773 0.289 RESID 116 (E): CB 30.715 30.715 31.036 -0.321 RESID 116 (E): H 7.448 7.448 7.819 -0.371 RESID 117 (N): N 119.831 119.831 117.212 2.619 RESID 117 (N): HA 5.065 5.065 4.977 0.088 RESID 117 (N): CA 52.185 52.185 52.320 -0.135 RESID 117 (N): CB 38.246 38.246 38.754 -0.508 RESID 117 (N): H 7.632 7.632 8.195 -0.563 RESID 118 (T): N 111.041 111.041 116.608 -5.567 RESID 118 (T): HA 4.317 4.317 3.938 0.379 RESID 118 (T): CA 64.081 64.081 64.643 -0.562 RESID 118 (T): CB 68.767 68.767 68.728 0.039 RESID 118 (T): H 8.054 8.054 7.772 0.282 RESID 119 (H): N 120.403 120.403 113.861 6.542 RESID 119 (H): HA 4.289 4.289 4.667 -0.378 RESID 119 (H): CA 56.601 56.601 55.033 1.568 RESID 119 (H): CB 30.320 30.320 28.532 1.788 RESID 119 (H): H 9.248 9.248 8.245 1.003 RESID 120 (V): N 120.001 120.001 118.224 1.777 RESID 120 (V): HA 4.526 4.526 4.714 -0.188 RESID 120 (V): CA 61.890 61.890 60.277 1.613 RESID 120 (V): CB 32.995 32.995 35.264 -2.269 RESID 120 (V): H 7.379 7.379 7.435 -0.056 RESID 121 (R): N 125.312 125.312 124.339 0.973 RESID 121 (R): HA 4.810 4.810 4.519 0.291 RESID 121 (R): CA 53.067 53.067 55.018 -1.951 RESID 121 (R): CB 30.580 30.580 32.079 -1.499 RESID 121 (R): H 8.775 8.775 8.427 0.348 RESID 122 (L): N 125.483 125.483 124.638 0.845 RESID 122 (L): HA 5.160 5.160 4.821 0.339 RESID 122 (L): CA 53.301 53.301 53.561 -0.260 RESID 122 (L): CB 46.672 46.672 44.200 2.471 RESID 122 (L): H 9.345 9.345 8.544 0.801 RESID 123 (R): N 127.748 127.748 126.127 1.621 RESID 123 (R): HA 4.736 4.736 4.438 0.298 RESID 123 (R): CA 54.167 54.167 53.283 0.884 RESID 123 (R): CB 32.812 32.812 31.368 1.444 RESID 123 (R): H 9.053 9.053 8.190 0.863 RESID 124 (I): N 123.665 123.665 123.986 -0.321 RESID 124 (I): HA 4.442 4.442 4.116 0.326 RESID 124 (I): CA 60.759 60.759 60.654 0.105 RESID 124 (I): CB 41.893 41.893 40.317 1.576 RESID 124 (I): H 9.019 9.019 8.574 0.445 RESID 125 (F): N 126.320 126.320 126.770 -0.450 RESID 125 (F): HA 5.165 5.165 5.494 -0.329 RESID 125 (F): CA 55.914 55.914 55.393 0.521 RESID 125 (F): CB 40.819 40.819 41.493 -0.674 RESID 125 (F): H 9.359 9.359 8.090 1.269 RESID 126 (A): N 124.526 124.526 127.868 -3.342 RESID 126 (A): HA 5.816 5.816 5.299 0.517 RESID 126 (A): CA 48.870 48.870 49.935 -1.065 RESID 126 (A): CB 20.334 20.334 19.044 1.290 RESID 126 (A): H 9.091 9.091 8.760 0.331 RESID 127 (A): N 126.272 126.272 128.160 -1.888 RESID 127 (A): HA 4.751 4.751 4.295 0.456 RESID 127 (A): CA 55.468 55.468 54.286 1.182 RESID 127 (A): CB 19.605 19.605 19.515 0.090 RESID 127 (A): H 9.049 9.049 9.090 -0.041 RESID 128 (R): N 108.570 108.570 117.490 -8.920 RESID 128 (R): CA 54.414 54.414 54.453 -0.039 RESID 128 (R): CB 37.206 37.206 33.027 4.179 RESID 128 (R): H 6.741 6.741 7.639 -0.898 RESID 129 (I): N 121.285 121.285 124.376 -3.091 RESID 129 (I): HA 4.291 4.291 4.090 0.201 RESID 129 (I): CA 60.867 60.867 59.331 1.536 RESID 129 (I): CB 38.829 38.829 36.305 2.524 RESID 129 (I): H 8.340 8.340 8.294 0.046 RESID 130 (Y): N 130.143 130.143 125.426 4.717 RESID 130 (Y): HA 5.335 5.335 4.369 0.966 RESID 130 (Y): CA 56.926 56.926 58.081 -1.155 RESID 130 (Y): CB 38.163 38.163 42.174 -4.011 RESID 130 (Y): H 8.870 8.870 8.143 0.727 RESID 131 (D): N 123.662 123.662 123.402 0.260 RESID 131 (D): HA 3.667 3.667 4.940 -1.273 RESID 131 (D): CA 54.713 54.713 53.801 0.912 RESID 131 (D): CB 38.901 38.901 42.706 -3.805 RESID 131 (D): H 8.123 8.123 8.396 -0.273 RESID 132 (Y): N 116.852 116.852 119.996 -3.144 RESID 132 (Y): HA 3.915 3.915 4.476 -0.561 RESID 132 (Y): CA 59.468 59.468 59.398 0.070 RESID 132 (Y): CB 39.037 39.037 38.706 0.331 RESID 132 (Y): H 6.448 6.448 8.694 -2.246 RESID 133 (D): N 116.930 116.930 120.076 -3.146 RESID 133 (D): CA 50.165 50.165 51.132 -0.967 RESID 133 (D): CB 42.782 42.782 40.600 2.182 RESID 133 (D): H 7.005 7.005 7.786 -0.781 RESID 134 (P): HA 4.103 4.103 4.364 -0.261 RESID 134 (P): CA 63.701 63.701 64.108 -0.407 RESID 134 (P): CB 32.090 32.090 31.908 0.182 RESID 135 (L): N 120.252 120.252 118.484 1.768 RESID 135 (L): HA 4.698 4.698 4.206 0.492 RESID 135 (L): CA 54.381 54.381 55.506 -1.125 RESID 135 (L): CB 39.744 39.744 41.081 -1.337 RESID 135 (L): H 8.456 8.456 7.819 0.637 RESID 136 (Y): N 117.432 117.432 119.214 -1.782 RESID 136 (Y): HA 4.061 4.061 4.083 -0.022 RESID 136 (Y): CA 61.058 61.058 59.617 1.441 RESID 136 (Y): CB 37.580 37.580 37.093 0.487 RESID 136 (Y): H 8.028 8.028 7.863 0.165 RESID 137 (K): N 122.000 122.000 119.492 2.508 RESID 137 (K): CA 60.299 60.299 59.507 0.792 RESID 137 (K): CB 30.798 30.798 31.601 -0.803 RESID 137 (K): H 7.503 7.503 6.814 0.689 RESID 138 (E): N 121.833 121.833 118.228 3.605 RESID 138 (E): CA 59.841 59.841 59.054 0.787 RESID 138 (E): CB 27.469 27.469 29.083 -1.614 RESID 138 (E): H 8.752 8.752 8.391 0.361 RESID 139 (A): N 119.592 119.592 122.143 -2.551 RESID 139 (A): HA 3.846 3.846 4.225 -0.379 RESID 139 (A): CA 55.140 55.140 54.998 0.142 RESID 139 (A): CB 20.255 20.255 18.496 1.759 RESID 139 (A): H 7.682 7.682 7.648 0.034 RESID 140 (L): N 116.268 116.268 119.369 -3.101 RESID 140 (L): CA 58.193 58.193 58.048 0.145 RESID 140 (L): CB 41.095 41.095 41.715 -0.619 RESID 140 (L): H 7.175 7.175 7.650 -0.475 RESID 141 (Q): N 117.550 117.550 118.060 -0.510 RESID 141 (Q): HA 3.719 3.719 4.027 -0.308 RESID 141 (Q): CA 59.051 59.051 57.972 1.079 RESID 141 (Q): CB 27.594 27.594 28.376 -0.782 RESID 141 (Q): H 8.322 8.322 7.697 0.625 RESID 142 (M): N 118.520 118.520 119.575 -1.055 RESID 142 (M): HA 4.135 4.135 4.121 0.014 RESID 142 (M): CA 59.051 59.051 58.988 0.063 RESID 142 (M): CB 33.170 33.170 32.566 0.604 RESID 142 (M): H 8.241 8.241 8.323 -0.082 RESID 143 (L): N 118.659 118.659 119.062 -0.403 RESID 143 (L): HA 4.292 4.292 4.050 0.242 RESID 143 (L): CA 58.115 58.115 57.842 0.273 RESID 143 (L): CB 41.377 41.377 41.826 -0.449 RESID 143 (L): H 7.932 7.932 7.691 0.241 RESID 144 (R): N 121.294 121.294 120.412 0.882 RESID 144 (R): HA 4.426 4.426 3.885 0.541 RESID 144 (R): CA 58.989 58.989 59.412 -0.423 RESID 144 (R): CB 28.108 28.108 29.726 -1.617 RESID 144 (R): H 7.968 7.968 7.761 0.207 RESID 145 (D): N 122.553 122.553 118.260 4.293 RESID 145 (D): HA 4.429 4.429 4.487 -0.058 RESID 145 (D): CA 56.578 56.578 55.898 0.680 RESID 145 (D): CB 39.590 39.590 40.562 -0.972 RESID 145 (D): H 8.868 8.868 7.960 0.908 RESID 146 (A): N 120.102 120.102 119.000 1.102 RESID 146 (A): HA 4.418 4.418 4.505 -0.087 RESID 146 (A): CA 52.034 52.034 52.477 -0.443 RESID 146 (A): CB 19.295 19.295 20.194 -0.899 RESID 146 (A): H 7.737 7.737 8.150 -0.413 RESID 147 (G): N 105.039 105.039 106.770 -1.731 RESID 147 (G): CA 44.864 44.864 44.887 -0.023 RESID 147 (G): H 7.966 7.966 7.990 -0.024 RESID 148 (A): N 124.181 124.181 123.584 0.597 RESID 148 (A): HA 4.689 4.689 3.982 0.707 RESID 148 (A): CA 51.459 51.459 52.725 -1.266 RESID 148 (A): CB 18.479 18.479 19.367 -0.888 RESID 148 (A): H 8.051 8.051 7.915 0.136 RESID 149 (Q): N 122.185 122.185 119.778 2.407 RESID 149 (Q): HA 4.439 4.439 4.466 -0.027 RESID 149 (Q): CA 54.955 54.955 55.145 -0.190 RESID 149 (Q): CB 29.421 29.421 30.314 -0.892 RESID 149 (Q): H 7.953 7.953 7.947 0.006 RESID 150 (V): N 127.399 127.399 125.828 1.571 RESID 150 (V): HA 4.752 4.752 4.612 0.140 RESID 150 (V): CA 61.439 61.439 60.923 0.516 RESID 150 (V): CB 33.178 33.178 33.054 0.124 RESID 150 (V): H 8.658 8.658 8.605 0.053 RESID 151 (S): N 120.616 120.616 123.675 -3.059 RESID 151 (S): HA 5.179 5.179 4.904 0.275 RESID 151 (S): CA 56.981 56.981 56.866 0.115 RESID 151 (S): CB 66.538 66.538 66.320 0.218 RESID 151 (S): H 8.737 8.737 8.255 0.482 RESID 152 (I): N 123.180 123.180 118.835 4.345 RESID 152 (I): HA 5.147 5.147 4.633 0.514 RESID 152 (I): CA 56.518 56.518 60.732 -4.214 RESID 152 (I): CB 37.080 37.080 38.694 -1.614 RESID 152 (I): H 8.672 8.672 8.582 0.090 RESID 153 (M): N 123.477 123.477 128.798 -5.321 RESID 153 (M): HA 3.886 3.886 4.578 -0.692 RESID 153 (M): CA 59.053 59.053 56.928 2.125 RESID 153 (M): CB 34.793 34.793 33.176 1.617 RESID 153 (M): H 8.314 8.314 8.209 0.105 RESID 154 (T): N 117.621 117.621 113.362 4.259 RESID 154 (T): HA 4.951 4.951 4.855 0.096 RESID 154 (T): CA 60.436 60.436 59.360 1.076 RESID 154 (T): CB 72.370 72.370 71.941 0.429 RESID 154 (T): H 9.630 9.630 8.033 1.597 RESID 155 (Y): N 121.751 121.751 124.252 -2.501 RESID 155 (Y): HA 4.099 4.099 4.126 -0.027 RESID 155 (Y): CA 64.439 64.439 62.602 1.837 RESID 155 (Y): CB 39.286 39.286 38.230 1.056 RESID 155 (Y): H 9.769 9.769 9.191 0.578 RESID 156 (D): N 115.555 115.555 118.300 -2.745 RESID 156 (D): HA 4.108 4.108 4.215 -0.107 RESID 156 (D): CA 58.260 58.260 57.772 0.488 RESID 156 (D): CB 40.618 40.618 40.589 0.029 RESID 156 (D): H 8.230 8.230 8.195 0.035 RESID 157 (E): N 117.678 117.678 119.893 -2.215 RESID 157 (E): HA 3.870 3.870 3.947 -0.077 RESID 157 (E): CA 60.507 60.507 59.199 1.308 RESID 157 (E): CB 31.048 31.048 29.483 1.565 RESID 157 (E): H 7.470 7.470 7.347 0.123 RESID 158 (F): N 119.869 119.869 119.541 0.328 RESID 158 (F): HA 3.829 3.829 3.927 -0.098 RESID 158 (F): CA 62.776 62.776 61.596 1.180 RESID 158 (F): CB 39.907 39.907 38.249 1.657 RESID 158 (F): H 8.077 8.077 8.410 -0.333 RESID 159 (K): N 118.859 118.859 119.271 -0.412 RESID 159 (K): HA 3.917 3.917 3.573 0.344 RESID 159 (K): CA 59.231 59.231 59.914 -0.683 RESID 159 (K): CB 31.963 31.963 32.114 -0.151 RESID 159 (K): H 8.273 8.273 7.528 0.745 RESID 160 (H): N 115.889 115.889 119.151 -3.262 RESID 160 (H): HA 4.159 4.159 4.103 0.056 RESID 160 (H): CA 59.981 59.981 58.938 1.043 RESID 160 (H): CB 27.930 27.930 28.966 -1.036 RESID 160 (H): H 7.695 7.695 7.694 0.001 RESID 161 (C): N 118.188 118.188 117.662 0.526 RESID 161 (C): HA 3.789 3.789 3.391 0.398 RESID 161 (C): CA 63.794 63.794 63.790 0.004 RESID 161 (C): CB 27.886 27.886 27.070 0.816 RESID 161 (C): H 7.885 7.885 7.410 0.475 RESID 162 (W): N 122.741 122.741 122.197 0.544 RESID 162 (W): HA 3.764 3.764 3.295 0.469 RESID 162 (W): CA 59.717 59.717 59.884 -0.167 RESID 162 (W): CB 28.593 28.593 28.601 -0.008 RESID 162 (W): H 8.040 8.040 8.377 -0.337 RESID 163 (D): N 113.796 113.796 117.331 -3.535 RESID 163 (D): HA 4.126 4.126 4.093 0.033 RESID 163 (D): CA 56.929 56.929 56.577 0.352 RESID 163 (D): CB 40.535 40.535 41.348 -0.813 RESID 163 (D): H 8.319 8.319 8.025 0.294 RESID 164 (T): N 112.008 112.008 116.000 -3.992 RESID 164 (T): HA 3.803 3.803 3.987 -0.184 RESID 164 (T): CA 65.164 65.164 64.905 0.259 RESID 164 (T): CB 70.171 70.171 68.845 1.326 RESID 164 (T): H 7.494 7.494 7.570 -0.076 RESID 165 (F): N 115.079 115.079 121.219 -6.140 RESID 165 (F): HA 4.535 4.535 4.179 0.356 RESID 165 (F): CA 57.969 57.969 59.586 -1.617 RESID 165 (F): CB 40.368 40.368 38.342 2.026 RESID 165 (F): H 8.235 8.235 8.041 0.194 RESID 166 (V): N 118.432 118.432 118.600 -0.168 RESID 166 (V): HA 4.025 4.025 4.209 -0.184 RESID 166 (V): CA 61.001 61.001 60.794 0.207 RESID 166 (V): CB 31.355 31.355 36.186 -4.831 RESID 166 (V): H 6.838 6.838 7.123 -0.285 RESID 167 (D): N 126.263 126.263 127.926 -1.663 RESID 167 (D): HA 3.848 3.848 4.578 -0.730 RESID 167 (D): CA 51.630 51.630 54.085 -2.455 RESID 167 (D): CB 38.080 38.080 38.859 -0.779 RESID 167 (D): H 8.498 8.498 8.721 -0.223 RESID 168 (H): N 119.890 119.890 117.328 2.562 RESID 168 (H): HA 4.346 4.346 3.971 0.375 RESID 168 (H): CA 56.575 56.575 56.949 -0.374 RESID 168 (H): CB 32.462 32.462 29.422 3.040 RESID 168 (H): H 6.977 6.977 8.347 -1.370 RESID 169 (Q): N 119.254 119.254 115.335 3.919 RESID 169 (Q): HA 3.723 3.723 3.908 -0.185 RESID 169 (Q): CA 56.770 56.770 56.472 0.298 RESID 169 (Q): CB 26.521 26.521 26.559 -0.038 RESID 169 (Q): H 9.126 9.126 8.700 0.426 RESID 170 (G): N 111.911 111.911 101.566 10.345 RESID 170 (G): CA 44.824 44.824 44.101 0.723 RESID 170 (G): H 11.556 11.556 6.192 5.364 RESID 171 (C): N 123.390 123.390 120.531 2.859 RESID 171 (C): HA 4.716 4.716 4.931 -0.215 RESID 171 (C): CA 57.785 57.785 55.660 2.125 RESID 171 (C): CB 27.904 27.904 29.146 -1.242 RESID 171 (C): H 8.044 8.044 7.193 0.851 RESID 172 (P): HA 4.618 4.618 4.572 0.045 RESID 172 (P): CA 61.858 61.858 63.434 -1.576 RESID 172 (P): CB 32.529 32.529 32.375 0.154 RESID 173 (F): N 121.101 121.101 120.571 0.530 RESID 173 (F): HA 2.656 2.656 2.972 -0.316 RESID 173 (F): CA 57.541 57.541 59.042 -1.501 RESID 173 (F): CB 38.746 38.746 39.390 -0.644 RESID 173 (F): H 8.842 8.842 8.241 0.601 RESID 174 (Q): N 129.493 129.493 124.210 5.283 RESID 174 (Q): HA 4.317 4.317 4.274 0.043 RESID 174 (Q): CA 50.795 50.795 52.113 -1.318 RESID 174 (Q): CB 29.097 29.097 29.348 -0.251 RESID 174 (Q): H 7.250 7.250 6.650 0.600 RESID 175 (P): HA 2.914 2.914 4.096 -1.182 RESID 175 (P): CA 62.423 62.423 62.474 -0.051 RESID 176 (W): N 118.133 118.133 124.950 -6.817 RESID 176 (W): HA 4.633 4.633 4.832 -0.199 RESID 176 (W): CA 55.162 55.162 54.325 0.836 RESID 176 (W): CB 28.889 28.889 29.707 -0.818 RESID 176 (W): H 5.591 5.591 7.252 -1.661 RESID 177 (D): N 121.814 121.814 122.128 -0.314 RESID 177 (D): HA 4.397 4.397 4.541 -0.144 RESID 177 (D): CA 56.172 56.172 56.300 -0.128 RESID 177 (D): CB 40.675 40.675 41.260 -0.585 RESID 177 (D): H 8.848 8.848 8.596 0.252 RESID 178 (G): N 111.875 111.875 112.316 -0.441 RESID 178 (G): CA 45.666 45.666 45.107 0.559 RESID 178 (G): H 8.987 8.987 8.418 0.569 RESID 179 (L): N 121.470 121.470 122.641 -1.171 RESID 179 (L): HA 4.488 4.488 4.014 0.474 RESID 179 (L): CA 60.782 60.782 58.300 2.482 RESID 179 (L): CB 42.229 42.229 41.649 0.580 RESID 179 (L): H 7.148 7.148 7.567 -0.419 RESID 180 (D): N 119.476 119.476 119.807 -0.331 RESID 180 (D): HA 4.492 4.492 4.324 0.168 RESID 180 (D): CA 57.939 57.939 58.178 -0.239 RESID 180 (D): CB 40.713 40.713 40.235 0.478 RESID 180 (D): H 8.874 8.874 8.542 0.332 RESID 181 (E): N 122.379 122.379 120.208 2.171 RESID 181 (E): HA 4.012 4.012 3.942 0.070 RESID 181 (E): CA 59.969 59.969 59.428 0.541 RESID 181 (E): CB 28.926 28.926 29.509 -0.584 RESID 181 (E): H 8.712 8.712 8.455 0.257 RESID 182 (H): N 118.572 118.572 117.848 0.724 RESID 182 (H): HA 4.754 4.754 4.346 0.408 RESID 182 (H): CA 59.029 59.029 59.273 -0.244 RESID 182 (H): CB 28.848 28.848 29.635 -0.787 RESID 182 (H): H 8.854 8.854 8.461 0.393 RESID 183 (S): N 116.329 116.329 115.111 1.218 RESID 183 (S): HA 4.554 4.554 4.145 0.409 RESID 183 (S): CA 63.604 63.604 61.969 1.635 RESID 183 (S): CB 65.216 65.216 62.427 2.789 RESID 183 (S): H 8.665 8.665 8.473 0.192 RESID 184 (Q): N 122.215 122.215 120.884 1.331 RESID 184 (Q): HA 4.247 4.247 4.105 0.142 RESID 184 (Q): CA 58.960 58.960 58.360 0.600 RESID 184 (Q): CB 28.935 28.935 28.802 0.133 RESID 184 (Q): H 8.714 8.714 7.765 0.949 RESID 185 (A): N 124.432 124.432 123.615 0.817 RESID 185 (A): HA 4.284 4.284 4.107 0.177 RESID 185 (A): CA 55.469 55.469 55.194 0.275 RESID 185 (A): CB 18.374 18.374 18.177 0.197 RESID 185 (A): H 8.258 8.258 8.321 -0.063 RESID 186 (L): N 119.941 119.941 118.856 1.085 RESID 186 (L): HA 4.212 4.212 4.000 0.212 RESID 186 (L): CA 58.216 58.216 57.931 0.285 RESID 186 (L): CB 42.764 42.764 40.604 2.160 RESID 186 (L): H 8.953 8.953 8.024 0.929 RESID 187 (S): N 116.987 116.987 113.128 3.859 RESID 187 (S): HA 4.039 4.039 4.205 -0.166 RESID 187 (S): CA 63.302 63.302 61.646 1.656 RESID 187 (S): CB 62.760 62.760 62.952 -0.192 RESID 187 (S): H 8.935 8.935 7.954 0.981 RESID 188 (G): N 110.215 110.215 108.439 1.776 RESID 188 (G): CA 47.154 47.154 46.578 0.577 RESID 188 (G): H 8.228 8.228 7.659 0.569 RESID 189 (R): N 122.994 122.994 122.078 0.916 RESID 189 (R): HA 4.237 4.237 4.112 0.125 RESID 189 (R): CA 59.559 59.559 59.099 0.460 RESID 189 (R): CB 30.395 30.395 30.253 0.142 RESID 189 (R): H 7.838 7.838 7.526 0.312 RESID 190 (L): N 119.765 119.765 120.582 -0.817 RESID 190 (L): HA 4.238 4.238 4.040 0.198 RESID 190 (L): CA 58.219 58.219 58.428 -0.209 RESID 190 (L): CB 41.242 41.242 42.030 -0.788 RESID 190 (L): H 8.791 8.791 7.850 0.941 RESID 191 (R): N 118.427 118.427 119.209 -0.782 RESID 191 (R): HA 4.043 4.043 3.927 0.116 RESID 191 (R): CA 59.782 59.782 59.444 0.338 RESID 191 (R): CB 30.191 30.191 30.021 0.170 RESID 191 (R): H 8.305 8.305 8.238 0.067 RESID 192 (A): N 119.414 119.414 122.078 -2.664 RESID 192 (A): HA 4.217 4.217 4.005 0.212 RESID 192 (A): CA 54.716 54.716 54.954 -0.238 RESID 192 (A): CB 18.165 18.165 18.355 -0.190 RESID 192 (A): H 7.414 7.414 7.443 -0.029 RESID 193 (I): N 118.949 118.949 118.357 0.592 RESID 193 (I): HA 3.770 3.770 3.734 0.036 RESID 193 (I): CA 64.838 64.838 64.095 0.743 RESID 193 (I): CB 39.446 39.446 37.844 1.602 RESID 193 (I): H 7.896 7.896 7.488 0.408 RESID 194 (L): N 116.435 116.435 116.597 -0.162 RESID 194 (L): HA 4.273 4.273 4.047 0.226 RESID 194 (L): CA 55.713 55.713 56.816 -1.103 RESID 194 (L): CB 40.471 40.471 42.262 -1.791 RESID 194 (L): H 8.296 8.296 7.547 0.749 RESID 195 (Q): N 118.580 118.580 117.105 1.475 RESID 195 (Q): HA 4.335 4.335 4.504 -0.169 RESID 195 (Q): CA 56.417 56.417 54.604 1.813 RESID 195 (Q): CB 28.598 28.598 28.899 -0.301 RESID 195 (Q): H 7.921 7.921 7.567 0.354 RESID 196 (N): N 118.941 118.941 120.121 -1.180 RESID 196 (N): HA 4.702 4.702 4.801 -0.099 RESID 196 (N): CA 53.450 53.450 52.732 0.718 RESID 196 (N): CB 38.825 38.825 39.465 -0.640 RESID 196 (N): H 8.078 8.078 8.428 -0.350 RESID 197 (Q): N 120.984 120.984 115.525 5.459 RESID 197 (Q): HA 4.356 4.356 4.063 0.293 RESID 197 (Q): CA 56.166 56.166 56.976 -0.810 RESID 197 (Q): CB 29.496 29.496 28.323 1.173 RESID 197 (Q): H 8.526 8.526 8.741 -0.215 RESID 198 (G): N 109.565 109.565 107.940 1.625 RESID 198 (G): CA 45.384 45.384 44.548 0.836 RESID 198 (G): H 8.467 8.467 8.298 0.169 N HA C CA CB H RESID 3 (A): 4.186 0.478 ----- -1.100 1.797 0.133 RESID 4 (S): 1.418 0.488 ----- -2.072 1.741 0.163 RESID 5 (P): ----- 0.224 ----- -0.590 0.500 ----- RESID 6 (A): 3.821 0.294 ----- -0.220 1.945 -0.028 RESID 7 (S): 1.161 -0.122 ----- 0.390 -0.158 -0.170 RESID 8 (G): -0.474 ----- ----- 0.595 ----- 0.212 RESID 9 (P): ----- -0.016 ----- 0.880 -0.011 ----- RESID 10 (R): 3.678 0.288 ----- -0.782 0.823 -0.075 RESID 11 (H): ----- 0.109 ----- 0.067 -0.180 ----- RESID 12 (L): -0.060 ----- ----- -0.242 1.798 -0.098 RESID 13 (M): 2.343 -0.454 ----- -0.786 1.703 0.561 RESID 14 (D): 6.581 -1.232 ----- -0.272 1.428 0.073 RESID 15 (P): ----- 0.089 ----- 0.662 -0.238 ----- RESID 16 (H): -0.388 -0.106 ----- -0.868 -0.410 0.135 RESID 17 (I): 4.117 -0.209 ----- -1.629 -0.841 -0.689 RESID 18 (F): -0.343 -0.286 ----- 0.861 -0.237 0.021 RESID 19 (T): -1.041 -0.407 ----- 0.202 -0.377 0.426 RESID 20 (S): -4.331 -0.133 ----- -0.979 0.893 -0.263 RESID 21 (N): -5.230 0.029 ----- 1.351 3.242 -0.378 RESID 22 (F): 3.341 -0.312 ----- -0.747 -1.453 0.185 RESID 23 (N): -6.296 -0.108 ----- -0.946 -2.530 -1.803 RESID 24 (N): 5.390 -0.252 ----- 0.118 -1.729 -1.056 RESID 25 (G): -7.968 ----- ----- -0.525 ----- -0.030 RESID 26 (I): 0.551 -0.075 ----- 1.854 1.611 -0.560 RESID 27 (G): 3.854 ----- ----- -0.031 ----- 0.148 RESID 28 (R): -1.316 ----- ----- -1.437 ----- -1.169 RESID 29 (H): ----- ----- ----- 2.590 0.973 0.000 RESID 30 (K): -3.849 0.106 ----- 0.846 1.618 0.362 RESID 31 (T): 2.072 0.514 ----- -0.603 ----- 1.055 RESID 32 (Y): -0.807 0.156 ----- -0.298 1.899 -0.338 RESID 33 (L): 0.516 -0.384 ----- 1.667 1.511 0.937 RESID 34 (C): 0.859 -0.073 ----- 0.857 0.381 0.585 RESID 35 (Y): 0.060 0.760 ----- -0.053 1.795 0.167 RESID 36 (E): -5.200 0.517 ----- 1.050 -0.665 0.422 RESID 37 (V): -0.717 0.311 ----- 0.184 0.011 0.276 RESID 38 (E): -0.488 0.005 ----- -0.420 2.143 0.591 RESID 39 (R): -1.634 1.083 ----- -0.151 1.038 0.813 RESID 40 (L): 0.009 0.259 ----- -1.008 -0.673 0.907 RESID 41 (D): 1.444 0.055 ----- -0.584 -1.020 0.052 RESID 42 (N): 0.111 0.067 ----- 0.641 -0.778 0.012 RESID 43 (G): 3.730 ----- ----- 0.313 ----- 0.293 RESID 44 (T): -3.155 0.054 ----- -0.640 0.851 -0.121 RESID 45 (S): -2.343 0.335 ----- -0.207 0.972 -0.063 RESID 46 (V): -1.555 0.152 ----- 0.308 1.268 0.603 RESID 47 (K): -2.169 -0.314 ----- 1.768 -0.727 0.316 RESID 48 (M): -2.658 0.579 ----- -0.889 -1.572 0.153 RESID 49 (D): 2.846 -0.141 ----- -0.305 -0.502 0.036 RESID 50 (Q): -1.842 ----- ----- ----- ----- 0.557 RESID 51 (H): ----- 0.391 ----- -1.489 ----- -0.032 RESID 52 (R): -1.166 0.803 ----- 0.456 0.831 0.268 RESID 53 (G): 2.774 ----- ----- 0.449 ----- 0.451 RESID 54 (F): -2.680 0.365 ----- -0.291 1.853 0.554 RESID 55 (L): 4.701 0.226 ----- -0.567 1.423 0.750 RESID 56 (H): -2.493 0.322 ----- 0.077 0.565 0.671 RESID 57 (N): -0.922 -0.131 ----- 1.067 -2.037 0.767 RESID 58 (Q): 5.056 0.498 ----- -3.606 1.848 0.838 RESID 59 (A): ----- 0.326 ----- -0.273 0.649 ----- RESID 60 (K): -0.746 -0.427 ----- -0.379 0.066 -0.067 RESID 61 (N): 5.805 0.008 ----- -0.643 2.006 0.121 RESID 62 (L): 5.213 -0.307 ----- -1.211 -0.912 0.757 RESID 63 (L): 0.375 0.032 ----- -0.529 -0.046 0.011 RESID 64 (C): -1.393 -0.190 ----- -1.695 1.329 -0.456 RESID 65 (G): 0.673 ----- ----- -0.427 ----- -0.495 RESID 66 (F): 0.216 -0.450 ----- -2.236 0.289 0.058 RESID 67 (Y): 8.627 -0.662 ----- 1.419 -1.239 1.179 RESID 69 (R): 1.737 ----- ----- 2.366 0.201 0.212 RESID 70 (H): 5.635 0.441 ----- 1.477 1.200 0.184 RESID 71 (A): 0.287 -0.593 ----- 1.333 -0.790 0.260 RESID 72 (E): 1.208 -0.679 ----- 1.745 -0.963 4.469 RESID 73 (L): -4.009 -0.300 ----- -1.542 -2.352 -0.339 RESID 74 (R): 0.195 ----- ----- 0.572 -0.185 -0.087 RESID 75 (F): -0.478 -0.676 ----- 1.948 -0.912 0.625 RESID 76 (L): -0.833 0.195 ----- 0.959 -2.955 0.069 RESID 77 (D): -1.730 -0.253 ----- 0.107 -0.944 -0.134 RESID 78 (L): 2.400 -0.251 ----- -0.529 0.302 -0.012 RESID 79 (V): -2.346 -0.261 ----- 1.074 0.311 -0.145 RESID 80 (P): ----- -0.341 ----- 0.959 -1.222 ----- RESID 81 (S): -1.652 0.031 ----- 0.156 0.597 0.393 RESID 82 (L): 1.781 -0.369 ----- -0.639 -2.411 0.152 RESID 83 (Q): -2.043 -0.090 ----- 0.472 0.867 -0.069 RESID 84 (L): -0.832 -0.258 ----- -1.162 -2.921 0.770 RESID 85 (D): 5.718 -0.238 ----- 0.209 1.129 0.120 RESID 86 (P): ----- 0.415 ----- -0.770 -0.276 ----- RESID 87 (A): 3.573 0.261 ----- -1.324 0.233 0.437 RESID 88 (Q): 4.463 -0.083 ----- -0.742 -2.859 0.225 RESID 89 (I): 0.717 -0.282 ----- -0.297 -0.994 -0.108 RESID 90 (Y): 1.066 0.199 ----- -1.102 -1.008 0.467 RESID 91 (R): -0.221 0.533 ----- -0.098 1.074 0.574 RESID 92 (V): 2.970 -0.037 ----- -0.551 0.410 1.040 RESID 93 (T): -0.855 0.609 ----- -0.967 0.426 0.983 RESID 94 (W): -3.340 0.626 ----- -2.862 2.640 -0.029 RESID 95 (F): -0.626 0.667 ----- -0.588 -0.919 0.585 RESID 96 (I): 2.474 0.782 ----- -1.489 4.812 0.435 RESID 97 (S): 4.073 -0.990 ----- 1.291 0.175 0.631 RESID 98 (W): -6.069 0.169 ----- -1.964 3.109 -0.966 RESID 99 (S): -2.898 ----- ----- 0.689 -1.795 0.254 RESID 100 (P): ----- ----- ----- -1.524 2.273 ----- RESID 101 (C): 6.751 ----- ----- 0.117 1.021 0.655 RESID 102 (F): -8.058 ----- ----- 3.995 1.121 1.248 RESID 103 (S): -4.392 -0.460 ----- 1.207 -2.656 2.063 RESID 104 (W): -3.163 -0.876 ----- -0.435 -0.873 -0.720 RESID 105 (G): -1.619 ----- ----- -0.634 ----- -1.181 RESID 106 (C): -0.869 -0.824 ----- 5.519 2.492 -0.828 RESID 107 (A): -4.078 -0.250 ----- 1.706 0.327 0.495 RESID 108 (G): -2.786 ----- ----- -0.444 ----- 0.295 RESID 109 (E): 1.667 0.123 ----- 0.304 0.885 0.411 RESID 110 (V): 1.771 0.061 ----- 1.383 -0.056 0.820 RESID 111 (R): 0.208 -0.118 ----- 0.708 -0.244 0.120 RESID 112 (A): -0.978 0.146 ----- 0.655 0.011 0.007 RESID 113 (F): 0.586 0.025 ----- -0.111 0.053 0.291 RESID 114 (L): 0.156 -0.073 ----- -0.618 -1.339 0.294 RESID 115 (Q): 1.765 0.015 ----- 0.183 0.312 0.058 RESID 116 (E): -4.421 0.048 ----- 0.289 -0.321 -0.371 RESID 117 (N): 2.619 0.088 ----- -0.135 -0.508 -0.563 RESID 118 (T): -5.567 0.379 ----- -0.562 0.039 0.282 RESID 119 (H): 6.542 -0.378 ----- 1.568 1.788 1.003 RESID 120 (V): 1.777 -0.188 ----- 1.613 -2.269 -0.056 RESID 121 (R): 0.973 0.291 ----- -1.951 -1.499 0.348 RESID 122 (L): 0.845 0.339 ----- -0.260 2.471 0.801 RESID 123 (R): 1.621 0.298 ----- 0.884 1.444 0.863 RESID 124 (I): -0.321 0.326 ----- 0.105 1.576 0.445 RESID 125 (F): -0.450 -0.329 ----- 0.521 -0.674 1.269 RESID 126 (A): -3.342 0.517 ----- -1.065 1.290 0.331 RESID 127 (A): -1.888 0.456 ----- 1.182 0.090 -0.041 RESID 128 (R): -8.920 ----- ----- -0.039 4.179 -0.898 RESID 129 (I): -3.091 0.201 ----- 1.536 2.524 0.046 RESID 130 (Y): 4.717 0.966 ----- -1.155 -4.011 0.727 RESID 131 (D): 0.260 -1.273 ----- 0.912 -3.805 -0.273 RESID 132 (Y): -3.144 -0.561 ----- 0.070 0.331 -2.246 RESID 133 (D): -3.146 ----- ----- -0.967 2.182 -0.781 RESID 134 (P): ----- -0.261 ----- -0.407 0.182 ----- RESID 135 (L): 1.768 0.492 ----- -1.125 -1.337 0.637 RESID 136 (Y): -1.782 -0.022 ----- 1.441 0.487 0.165 RESID 137 (K): 2.508 ----- ----- 0.792 -0.803 0.689 RESID 138 (E): 3.605 ----- ----- 0.787 -1.614 0.361 RESID 139 (A): -2.551 -0.379 ----- 0.142 1.759 0.034 RESID 140 (L): -3.101 ----- ----- 0.145 -0.619 -0.475 RESID 141 (Q): -0.510 -0.308 ----- 1.079 -0.782 0.625 RESID 142 (M): -1.055 0.014 ----- 0.063 0.604 -0.082 RESID 143 (L): -0.403 0.242 ----- 0.273 -0.449 0.241 RESID 144 (R): 0.882 0.541 ----- -0.423 -1.617 0.207 RESID 145 (D): 4.293 -0.058 ----- 0.680 -0.972 0.908 RESID 146 (A): 1.102 -0.087 ----- -0.443 -0.899 -0.413 RESID 147 (G): -1.731 ----- ----- -0.023 ----- -0.024 RESID 148 (A): 0.597 0.707 ----- -1.266 -0.888 0.136 RESID 149 (Q): 2.407 -0.027 ----- -0.190 -0.892 0.006 RESID 150 (V): 1.571 0.140 ----- 0.516 0.124 0.053 RESID 151 (S): -3.059 0.275 ----- 0.115 0.218 0.482 RESID 152 (I): 4.345 0.514 ----- -4.214 -1.614 0.090 RESID 153 (M): -5.321 -0.692 ----- 2.125 1.617 0.105 RESID 154 (T): 4.259 0.096 ----- 1.076 0.429 1.597 RESID 155 (Y): -2.501 -0.027 ----- 1.837 1.056 0.578 RESID 156 (D): -2.745 -0.107 ----- 0.488 0.029 0.035 RESID 157 (E): -2.215 -0.077 ----- 1.308 1.565 0.123 RESID 158 (F): 0.328 -0.098 ----- 1.180 1.657 -0.333 RESID 159 (K): -0.412 0.344 ----- -0.683 -0.151 0.745 RESID 160 (H): -3.262 0.056 ----- 1.043 -1.036 0.001 RESID 161 (C): 0.526 0.398 ----- 0.004 0.816 0.475 RESID 162 (W): 0.544 0.469 ----- -0.167 -0.008 -0.337 RESID 163 (D): -3.535 0.033 ----- 0.352 -0.813 0.294 RESID 164 (T): -3.992 -0.184 ----- 0.259 1.326 -0.076 RESID 165 (F): -6.140 0.356 ----- -1.617 2.026 0.194 RESID 166 (V): -0.168 -0.184 ----- 0.207 -4.831 -0.285 RESID 167 (D): -1.663 -0.730 ----- -2.455 -0.779 -0.223 RESID 168 (H): 2.562 0.375 ----- -0.374 3.040 -1.370 RESID 169 (Q): 3.919 -0.185 ----- 0.298 -0.038 0.426 RESID 170 (G): 10.345 ----- ----- 0.723 ----- 5.364 RESID 171 (C): 2.859 -0.215 ----- 2.125 -1.242 0.851 RESID 172 (P): ----- 0.045 ----- -1.576 0.154 ----- RESID 173 (F): 0.530 -0.316 ----- -1.501 -0.644 0.601 RESID 174 (Q): 5.283 0.043 ----- -1.318 -0.251 0.600 RESID 175 (P): ----- -1.182 ----- -0.051 ----- ----- RESID 176 (W): -6.817 -0.199 ----- 0.836 -0.818 -1.661 RESID 177 (D): -0.314 -0.144 ----- -0.128 -0.585 0.252 RESID 178 (G): -0.441 ----- ----- 0.559 ----- 0.569 RESID 179 (L): -1.171 0.474 ----- 2.482 0.580 -0.419 RESID 180 (D): -0.331 0.168 ----- -0.239 0.478 0.332 RESID 181 (E): 2.171 0.070 ----- 0.541 -0.584 0.257 RESID 182 (H): 0.724 0.408 ----- -0.244 -0.787 0.393 RESID 183 (S): 1.218 0.409 ----- 1.635 2.789 0.192 RESID 184 (Q): 1.331 0.142 ----- 0.600 0.133 0.949 RESID 185 (A): 0.817 0.177 ----- 0.275 0.197 -0.063 RESID 186 (L): 1.085 0.212 ----- 0.285 2.160 0.929 RESID 187 (S): 3.859 -0.166 ----- 1.656 -0.192 0.981 RESID 188 (G): 1.776 ----- ----- 0.577 ----- 0.569 RESID 189 (R): 0.916 0.125 ----- 0.460 0.142 0.312 RESID 190 (L): -0.817 0.198 ----- -0.209 -0.788 0.941 RESID 191 (R): -0.782 0.116 ----- 0.338 0.170 0.067 RESID 192 (A): -2.664 0.212 ----- -0.238 -0.190 -0.029 RESID 193 (I): 0.592 0.036 ----- 0.743 1.602 0.408 RESID 194 (L): -0.162 0.226 ----- -1.103 -1.791 0.749 RESID 195 (Q): 1.475 -0.169 ----- 1.813 -0.301 0.354 RESID 196 (N): -1.180 -0.099 ----- 0.718 -0.640 -0.350 RESID 197 (Q): 5.459 0.293 ----- -0.810 1.173 -0.215 RESID 198 (G): 1.625 ----- ----- 0.836 ----- 0.169 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 182 Average Difference: -0.116 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 193 Average Difference: -0.051 +/- 0.397 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: 1.199 ppm Count: 195 Average Difference: -0.066 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 178 Average Difference: -0.145 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 184 Average Difference: -0.235 +/- 0.757 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.446 -0.072 RESID 2 (E): CA 56.348 56.348 56.390 -0.042 RESID 2 (E): CB 30.453 30.453 28.930 1.523 RESID 3 (A): N 125.932 125.932 127.046 -1.114 RESID 3 (A): HA 4.350 4.350 4.321 0.029 RESID 3 (A): CA 52.407 52.407 52.074 0.333 RESID 3 (A): CB 19.580 19.580 18.969 0.611 RESID 3 (A): H 8.526 8.526 8.151 0.375 RESID 4 (S): N 116.729 116.729 114.116 2.613 RESID 4 (S): HA 4.766 4.766 4.425 0.341 RESID 4 (S): CA 56.283 56.283 58.070 -1.787 RESID 4 (S): CB 63.278 63.278 62.842 0.436 RESID 4 (S): H 8.397 8.397 8.009 0.388 RESID 5 (P): HA 4.446 4.446 4.480 -0.034 RESID 5 (P): CA 63.306 63.306 62.434 0.871 RESID 5 (P): CB 32.097 32.097 32.704 -0.607 RESID 6 (A): N 124.236 124.236 124.497 -0.261 RESID 6 (A): HA 4.333 4.333 4.615 -0.282 RESID 6 (A): CA 52.563 52.563 51.541 1.022 RESID 6 (A): CB 19.334 19.334 20.106 -0.772 RESID 6 (A): H 8.411 8.411 8.337 0.074 RESID 7 (S): N 114.497 114.497 113.859 0.638 RESID 7 (S): HA 4.475 4.475 4.570 -0.095 RESID 7 (S): CA 58.258 58.258 57.296 0.962 RESID 7 (S): CB 64.174 64.174 64.903 -0.729 RESID 7 (S): H 8.195 8.195 8.132 0.063 RESID 8 (G): N 110.497 110.497 109.163 1.334 RESID 8 (G): CA 44.846 44.846 45.249 -0.403 RESID 8 (G): H 8.226 8.226 8.459 -0.233 RESID 9 (P): HA 4.449 4.449 4.306 0.143 RESID 9 (P): CA 63.434 63.434 63.288 0.146 RESID 9 (P): CB 32.193 32.193 31.937 0.256 RESID 10 (R): N 120.534 120.534 127.202 -6.668 RESID 10 (R): HA 4.341 4.341 4.386 -0.045 RESID 10 (R): CA 56.016 56.016 56.200 -0.184 RESID 10 (R): CB 30.809 30.809 30.901 -0.092 RESID 10 (R): H 8.469 8.469 8.243 0.226 RESID 11 (H): HA 4.825 4.825 4.267 0.558 RESID 11 (H): CA 55.461 55.461 56.476 -1.015 RESID 11 (H): CB 30.191 30.191 30.181 0.010 RESID 12 (L): N 122.284 122.284 122.574 -0.290 RESID 12 (L): CA 53.609 53.609 52.889 0.720 RESID 12 (L): CB 45.030 45.030 43.266 1.764 RESID 12 (L): H 8.250 8.250 8.183 0.067 RESID 13 (M): N 121.493 121.493 117.871 3.622 RESID 13 (M): HA 4.038 4.038 4.731 -0.693 RESID 13 (M): CA 54.449 54.449 55.004 -0.555 RESID 13 (M): CB 35.015 35.015 34.084 0.931 RESID 13 (M): H 8.955 8.955 7.783 1.172 RESID 14 (D): N 127.113 127.113 120.712 6.401 RESID 14 (D): HA 4.100 4.100 4.801 -0.701 RESID 14 (D): CA 52.456 52.456 54.033 -1.577 RESID 14 (D): CB 42.510 42.510 41.114 1.396 RESID 14 (D): H 8.514 8.514 8.600 -0.086 RESID 15 (P): HA 3.853 3.853 4.185 -0.332 RESID 15 (P): CA 66.654 66.654 66.616 0.038 RESID 15 (P): CB 31.651 31.651 31.926 -0.275 RESID 16 (H): N 115.776 115.776 117.350 -1.574 RESID 16 (H): HA 4.278 4.278 4.426 -0.148 RESID 16 (H): CA 58.918 58.918 59.353 -0.435 RESID 16 (H): CB 29.208 29.208 29.438 -0.230 RESID 16 (H): H 8.591 8.591 8.711 -0.120 RESID 17 (I): N 122.675 122.675 119.379 3.296 RESID 17 (I): HA 3.484 3.484 3.079 0.405 RESID 17 (I): CA 63.226 63.226 64.357 -1.131 RESID 17 (I): CB 36.097 36.097 36.193 -0.096 RESID 17 (I): H 7.558 7.558 7.846 -0.288 RESID 18 (F): N 120.513 120.513 121.589 -1.076 RESID 18 (F): HA 4.003 4.003 4.365 -0.362 RESID 18 (F): CA 62.804 62.804 61.602 1.202 RESID 18 (F): CB 39.640 39.640 39.683 -0.043 RESID 18 (F): H 7.831 7.831 8.051 -0.220 RESID 19 (T): N 114.555 114.555 116.128 -1.573 RESID 19 (T): HA 3.657 3.657 4.320 -0.663 RESID 19 (T): CA 66.485 66.485 66.821 -0.336 RESID 19 (T): CB 68.345 68.345 68.871 -0.526 RESID 19 (T): H 9.036 9.036 8.797 0.239 RESID 20 (S): N 113.030 113.030 117.212 -4.182 RESID 20 (S): HA 4.062 4.062 4.222 -0.160 RESID 20 (S): CA 60.610 60.610 61.068 -0.458 RESID 20 (S): CB 63.843 63.843 63.037 0.806 RESID 20 (S): H 7.809 7.809 8.651 -0.842 RESID 21 (N): N 115.629 115.629 120.123 -4.494 RESID 21 (N): HA 4.411 4.411 4.215 0.196 RESID 21 (N): CA 56.989 56.989 55.172 1.817 RESID 21 (N): CB 41.580 41.580 37.915 3.665 RESID 21 (N): H 7.362 7.362 7.543 -0.181 RESID 22 (F): N 117.773 117.773 113.260 4.513 RESID 22 (F): HA 4.273 4.273 4.601 -0.328 RESID 22 (F): CA 56.460 56.460 56.835 -0.375 RESID 22 (F): CB 37.830 37.830 39.320 -1.490 RESID 22 (F): H 8.296 8.296 7.706 0.590 RESID 23 (N): N 115.026 115.026 120.227 -5.201 RESID 23 (N): HA 4.529 4.529 4.610 -0.081 RESID 23 (N): CA 53.642 53.642 54.298 -0.656 RESID 23 (N): CB 36.623 36.623 39.399 -2.776 RESID 23 (N): H 6.097 6.097 7.762 -1.665 RESID 24 (N): N 122.900 122.900 116.337 6.563 RESID 24 (N): HA 4.433 4.433 4.468 -0.035 RESID 24 (N): CA 53.273 53.273 54.367 -1.094 RESID 24 (N): CB 37.892 37.892 38.232 -0.340 RESID 24 (N): H 7.083 7.083 8.045 -0.962 RESID 25 (G): N 105.587 105.587 110.433 -4.846 RESID 25 (G): CA 44.865 44.865 45.668 -0.803 RESID 25 (G): H 8.520 8.520 8.569 -0.049 RESID 26 (I): N 120.182 120.182 118.583 1.599 RESID 26 (I): HA 4.174 4.174 4.276 -0.102 RESID 26 (I): CA 60.443 60.443 57.449 2.994 RESID 26 (I): CB 40.515 40.515 38.996 1.519 RESID 26 (I): H 6.944 6.944 7.677 -0.733 RESID 27 (G): N 111.665 111.665 105.252 6.413 RESID 27 (G): CA 45.319 45.319 45.300 0.019 RESID 27 (G): H 8.457 8.457 8.354 0.103 RESID 28 (R): N 117.565 117.565 118.759 -1.194 RESID 28 (R): CA 53.565 53.565 54.752 -1.187 RESID 28 (R): H 6.741 6.741 7.732 -0.991 RESID 29 (H): CA 58.003 58.003 56.001 2.002 RESID 29 (H): CB 29.044 29.044 28.772 0.272 RESID 29 (H): H 8.636 8.636 8.704 -0.068 RESID 30 (K): N 119.344 119.344 123.578 -4.234 RESID 30 (K): HA 4.421 4.421 4.282 0.139 RESID 30 (K): CA 56.864 56.864 56.284 0.580 RESID 30 (K): CB 35.191 35.191 33.705 1.486 RESID 30 (K): H 7.870 7.870 7.662 0.208 RESID 31 (T): N 118.233 118.233 113.390 4.843 RESID 31 (T): HA 4.125 4.125 3.668 0.457 RESID 31 (T): CA 63.175 63.175 62.843 0.332 RESID 31 (T): H 8.436 8.436 7.264 1.172 RESID 32 (Y): N 124.026 124.026 120.799 3.227 RESID 32 (Y): HA 4.936 4.936 5.052 -0.116 RESID 32 (Y): CA 57.501 57.501 57.210 0.291 RESID 32 (Y): CB 44.404 44.404 42.644 1.760 RESID 32 (Y): H 8.244 8.244 8.133 0.111 RESID 33 (L): N 125.428 125.428 124.765 0.663 RESID 33 (L): HA 5.079 5.079 5.331 -0.252 RESID 33 (L): CA 54.838 54.838 53.538 1.300 RESID 33 (L): CB 46.984 46.984 45.695 1.289 RESID 33 (L): H 9.232 9.232 8.200 1.032 RESID 34 (C): N 125.975 125.975 125.336 0.639 RESID 34 (C): HA 5.006 5.006 5.106 -0.100 RESID 34 (C): CA 57.145 57.145 56.761 0.384 RESID 34 (C): CB 28.302 28.302 27.987 0.315 RESID 34 (C): H 9.640 9.640 8.806 0.834 RESID 35 (Y): N 121.183 121.183 123.449 -2.266 RESID 35 (Y): HA 6.488 6.488 5.215 1.273 RESID 35 (Y): CA 54.782 54.782 55.277 -0.495 RESID 35 (Y): CB 43.090 43.090 39.265 3.825 RESID 35 (Y): H 9.094 9.094 8.622 0.472 RESID 36 (E): N 115.538 115.538 123.614 -8.076 RESID 36 (E): HA 5.435 5.435 4.893 0.542 RESID 36 (E): CA 55.391 55.391 54.869 0.522 RESID 36 (E): CB 34.544 34.544 34.419 0.125 RESID 36 (E): H 8.977 8.977 8.604 0.373 RESID 37 (V): N 121.600 121.600 126.109 -4.509 RESID 37 (V): HA 5.159 5.159 4.472 0.687 RESID 37 (V): CA 62.048 62.048 62.233 -0.184 RESID 37 (V): CB 35.070 35.070 33.194 1.875 RESID 37 (V): H 9.271 9.271 8.867 0.404 RESID 38 (E): N 125.227 125.227 127.007 -1.780 RESID 38 (E): HA 5.218 5.218 5.104 0.114 RESID 38 (E): CA 54.252 54.252 55.265 -1.013 RESID 38 (E): CB 34.927 34.927 33.542 1.385 RESID 38 (E): H 9.114 9.114 8.733 0.381 RESID 39 (R): N 124.872 124.872 124.770 0.102 RESID 39 (R): HA 5.365 5.365 3.842 1.523 RESID 39 (R): CA 55.247 55.247 55.380 -0.133 RESID 39 (R): CB 32.565 32.565 32.064 0.501 RESID 39 (R): H 9.215 9.215 8.301 0.914 RESID 40 (L): N 126.510 126.510 125.357 1.153 RESID 40 (L): HA 4.753 4.753 4.749 0.004 RESID 40 (L): CA 54.323 54.323 54.516 -0.193 RESID 40 (L): CB 40.843 40.843 44.424 -3.581 RESID 40 (L): H 8.659 8.659 7.696 0.963 RESID 41 (D): N 124.410 124.410 124.598 -0.188 RESID 41 (D): HA 4.793 4.793 4.833 -0.040 RESID 41 (D): CA 53.218 53.218 53.681 -0.463 RESID 41 (D): CB 41.733 41.733 42.385 -0.652 RESID 41 (D): H 8.575 8.575 8.851 -0.276 RESID 42 (N): N 123.319 123.319 121.599 1.720 RESID 42 (N): HA 4.420 4.420 4.384 0.036 RESID 42 (N): CA 54.173 54.173 53.753 0.420 RESID 42 (N): CB 37.847 37.847 37.436 0.411 RESID 42 (N): H 9.048 9.048 8.850 0.198 RESID 43 (G): N 106.044 106.044 103.858 2.186 RESID 43 (G): CA 45.394 45.394 45.326 0.068 RESID 43 (G): H 8.548 8.548 8.329 0.218 RESID 44 (T): N 115.893 115.893 120.406 -4.513 RESID 44 (T): HA 4.524 4.524 4.203 0.321 RESID 44 (T): CA 61.285 61.285 63.294 -2.009 RESID 44 (T): CB 70.572 70.572 68.965 1.607 RESID 44 (T): H 7.833 7.833 7.904 -0.071 RESID 45 (S): N 119.589 119.589 122.714 -3.125 RESID 45 (S): HA 4.804 4.804 4.843 -0.039 RESID 45 (S): CA 58.080 58.080 57.064 1.016 RESID 45 (S): CB 64.265 64.265 63.907 0.358 RESID 45 (S): H 8.590 8.590 8.628 -0.038 RESID 46 (V): N 125.827 125.827 127.293 -1.466 RESID 46 (V): HA 4.293 4.293 4.328 -0.035 RESID 46 (V): CA 61.843 61.843 61.550 0.293 RESID 46 (V): CB 33.517 33.517 33.529 -0.012 RESID 46 (V): H 9.034 9.034 8.577 0.457 RESID 47 (K): N 126.528 126.528 125.678 0.850 RESID 47 (K): HA 4.285 4.285 4.469 -0.184 RESID 47 (K): CA 57.665 57.665 55.141 2.525 RESID 47 (K): CB 32.792 32.792 33.304 -0.512 RESID 47 (K): H 8.738 8.738 8.439 0.299 RESID 48 (M): N 122.645 122.645 121.901 0.744 RESID 48 (M): HA 5.195 5.195 4.682 0.513 RESID 48 (M): CA 54.747 54.747 55.207 -0.460 RESID 48 (M): CB 32.379 32.379 34.232 -1.853 RESID 48 (M): H 8.334 8.334 8.195 0.139 RESID 49 (D): N 123.713 123.713 119.744 3.969 RESID 49 (D): HA 4.424 4.424 4.563 -0.139 RESID 49 (D): CA 56.610 56.610 55.596 1.014 RESID 49 (D): CB 41.034 41.034 40.885 0.149 RESID 49 (D): H 8.575 8.575 8.873 -0.298 RESID 50 (Q): N 117.540 117.540 117.878 -0.338 RESID 50 (Q): H 9.110 9.110 8.308 0.802 RESID 51 (H): HA 5.151 5.151 4.797 0.354 RESID 51 (H): CA 54.834 54.834 56.376 -1.542 RESID 51 (H): H 8.031 8.031 7.914 0.117 RESID 52 (R): N 117.888 117.888 118.189 -0.301 RESID 52 (R): HA 5.237 5.237 4.525 0.712 RESID 52 (R): CA 55.055 55.055 54.280 0.775 RESID 52 (R): CB 33.054 33.054 33.016 0.038 RESID 52 (R): H 7.685 7.685 7.423 0.262 RESID 53 (G): N 108.573 108.573 105.918 2.655 RESID 53 (G): CA 45.708 45.708 45.294 0.414 RESID 53 (G): H 7.529 7.529 7.142 0.387 RESID 54 (F): N 113.146 113.146 115.736 -2.590 RESID 54 (F): HA 5.995 5.995 5.569 0.426 RESID 54 (F): CA 55.856 55.856 56.457 -0.601 RESID 54 (F): CB 44.363 44.363 42.124 2.239 RESID 54 (F): H 8.287 8.287 7.846 0.441 RESID 55 (L): N 119.389 119.389 119.069 0.320 RESID 55 (L): HA 4.695 4.695 4.210 0.485 RESID 55 (L): CA 53.712 53.712 53.385 0.327 RESID 55 (L): CB 46.628 46.628 46.603 0.025 RESID 55 (L): H 9.452 9.452 8.664 0.788 RESID 56 (H): N 114.176 114.176 114.317 -0.141 RESID 56 (H): HA 5.439 5.439 4.977 0.462 RESID 56 (H): CA 53.465 53.465 53.389 0.076 RESID 56 (H): CB 31.467 31.467 30.731 0.736 RESID 56 (H): H 7.709 7.709 7.539 0.170 RESID 57 (N): N 116.522 116.522 119.469 -2.947 RESID 57 (N): HA 4.415 4.415 4.390 0.025 RESID 57 (N): CA 54.184 54.184 54.693 -0.509 RESID 57 (N): CB 38.662 38.662 39.027 -0.365 RESID 57 (N): H 8.684 8.684 8.264 0.420 RESID 58 (Q): N 122.850 122.850 120.444 2.406 RESID 58 (Q): HA 4.389 4.389 4.403 -0.014 RESID 58 (Q): CA 54.853 54.853 55.923 -1.070 RESID 58 (Q): CB 30.382 30.382 28.881 1.501 RESID 58 (Q): H 9.099 9.099 7.824 1.275 RESID 59 (A): HA 4.300 4.300 4.535 -0.235 RESID 59 (A): CA 52.504 52.504 51.501 1.004 RESID 59 (A): CB 19.421 19.421 19.719 -0.298 RESID 60 (K): N 119.998 119.998 120.686 -0.688 RESID 60 (K): HA 3.776 3.776 4.440 -0.664 RESID 60 (K): CA 56.301 56.301 56.934 -0.633 RESID 60 (K): CB 32.816 32.816 32.566 0.251 RESID 60 (K): H 8.344 8.344 8.418 -0.074 RESID 61 (N): N 119.688 119.688 123.485 -3.797 RESID 61 (N): HA 4.455 4.455 4.815 -0.360 RESID 61 (N): CA 52.904 52.904 53.602 -0.698 RESID 61 (N): CB 38.537 38.537 39.797 -1.260 RESID 61 (N): H 8.643 8.643 8.870 -0.227 RESID 62 (L): N 124.761 124.761 124.018 0.743 RESID 62 (L): HA 3.934 3.934 4.453 -0.519 RESID 62 (L): CA 57.245 57.245 56.257 0.988 RESID 62 (L): CB 40.943 40.943 41.715 -0.772 RESID 62 (L): H 8.873 8.873 8.788 0.085 RESID 63 (L): N 120.312 120.312 120.931 -0.619 RESID 63 (L): HA 4.199 4.199 4.077 0.122 RESID 63 (L): CA 57.077 57.077 57.776 -0.699 RESID 63 (L): CB 41.257 41.257 41.723 -0.466 RESID 63 (L): H 8.145 8.145 8.169 -0.024 RESID 64 (C): N 113.898 113.898 117.769 -3.871 RESID 64 (C): HA 4.171 4.171 4.495 -0.324 RESID 64 (C): CA 57.784 57.784 58.417 -0.633 RESID 64 (C): CB 28.718 28.718 28.473 0.245 RESID 64 (C): H 7.376 7.376 8.096 -0.720 RESID 65 (G): N 108.894 108.894 109.554 -0.660 RESID 65 (G): CA 45.983 45.983 44.926 1.057 RESID 65 (G): H 7.789 7.789 7.507 0.282 RESID 66 (F): N 118.711 118.711 118.567 0.144 RESID 66 (F): HA 3.917 3.917 4.080 -0.163 RESID 66 (F): CA 55.940 55.940 58.738 -2.798 RESID 66 (F): CB 40.268 40.268 37.957 2.311 RESID 66 (F): H 7.699 7.699 8.150 -0.451 RESID 67 (Y): N 124.623 124.623 126.032 -1.409 RESID 67 (Y): HA 4.300 4.300 4.353 -0.053 RESID 67 (Y): CA 58.764 58.764 56.917 1.847 RESID 67 (Y): CB 38.153 38.153 39.937 -1.784 RESID 67 (Y): H 8.568 8.568 8.291 0.277 RESID 69 (R): N 121.427 121.427 123.232 -1.805 RESID 69 (R): CA 57.057 57.057 54.461 2.596 RESID 69 (R): CB 32.296 32.296 33.028 -0.732 RESID 69 (R): H 8.313 8.313 7.589 0.724 RESID 70 (H): N 128.351 128.351 123.168 5.183 RESID 70 (H): HA 4.782 4.782 4.505 0.277 RESID 70 (H): CA 56.716 56.716 57.453 -0.737 RESID 70 (H): CB 31.776 31.776 31.049 0.727 RESID 70 (H): H 9.182 9.182 9.001 0.181 RESID 71 (A): N 125.649 125.649 129.616 -3.967 RESID 71 (A): HA 3.357 3.357 3.922 -0.565 RESID 71 (A): CA 55.782 55.782 54.884 0.898 RESID 71 (A): CB 18.010 18.010 18.751 -0.741 RESID 71 (A): H 8.968 8.968 9.474 -0.506 RESID 72 (E): N 119.941 119.941 119.271 0.670 RESID 72 (E): HA 2.977 2.977 3.895 -0.918 RESID 72 (E): CA 60.956 60.956 59.315 1.641 RESID 72 (E): CB 28.006 28.006 29.238 -1.232 RESID 72 (E): H 12.692 12.692 8.410 4.282 RESID 73 (L): N 114.882 114.882 119.212 -4.330 RESID 73 (L): HA 3.585 3.585 3.811 -0.226 RESID 73 (L): CA 56.661 56.661 58.359 -1.698 RESID 73 (L): CB 39.245 39.245 41.542 -2.297 RESID 73 (L): H 6.637 6.637 7.869 -1.232 RESID 74 (R): N 117.799 117.799 116.474 1.325 RESID 74 (R): CA 59.042 59.042 58.996 0.046 RESID 74 (R): CB 29.175 29.175 29.852 -0.677 RESID 74 (R): H 7.556 7.556 7.764 -0.208 RESID 75 (F): N 119.783 119.783 120.359 -0.576 RESID 75 (F): HA 3.561 3.561 4.157 -0.596 RESID 75 (F): CA 61.674 61.674 60.154 1.520 RESID 75 (F): CB 38.038 38.038 38.861 -0.823 RESID 75 (F): H 8.233 8.233 7.612 0.621 RESID 76 (L): N 119.526 119.526 120.056 -0.530 RESID 76 (L): HA 3.558 3.558 3.328 0.230 RESID 76 (L): CA 58.039 58.039 56.908 1.131 RESID 76 (L): CB 39.016 39.016 41.587 -2.571 RESID 76 (L): H 7.629 7.629 8.185 -0.556 RESID 77 (D): N 118.215 118.215 119.140 -0.925 RESID 77 (D): HA 4.158 4.158 4.447 -0.289 RESID 77 (D): CA 56.400 56.400 56.025 0.375 RESID 77 (D): CB 40.368 40.368 41.335 -0.967 RESID 77 (D): H 8.190 8.190 7.997 0.193 RESID 78 (L): N 117.496 117.496 113.246 4.250 RESID 78 (L): HA 4.290 4.290 4.569 -0.279 RESID 78 (L): CA 54.985 54.985 54.364 0.621 RESID 78 (L): CB 42.401 42.401 41.514 0.887 RESID 78 (L): H 7.252 7.252 7.082 0.170 RESID 79 (V): N 120.915 120.915 124.085 -3.170 RESID 79 (V): HA 3.223 3.223 3.570 -0.347 RESID 79 (V): CA 68.528 68.528 67.613 0.915 RESID 79 (V): CB 29.120 29.120 29.171 -0.051 RESID 79 (V): H 7.179 7.179 7.192 -0.013 RESID 80 (P): HA 3.975 3.975 4.364 -0.389 RESID 80 (P): CA 66.787 66.787 65.736 1.051 RESID 80 (P): CB 29.808 29.808 30.888 -1.080 RESID 81 (S): N 112.727 112.727 115.439 -2.712 RESID 81 (S): HA 4.314 4.314 4.241 0.073 RESID 81 (S): CA 60.618 60.618 60.961 -0.342 RESID 81 (S): CB 63.450 63.450 62.616 0.834 RESID 81 (S): H 7.828 7.828 7.577 0.251 RESID 82 (L): N 120.918 120.918 119.630 1.288 RESID 82 (L): HA 3.874 3.874 4.274 -0.400 RESID 82 (L): CA 55.492 55.492 55.444 0.048 RESID 82 (L): CB 40.211 40.211 42.411 -2.200 RESID 82 (L): H 7.912 7.912 7.436 0.476 RESID 83 (Q): N 111.397 111.397 116.417 -5.020 RESID 83 (Q): HA 3.808 3.808 3.918 -0.110 RESID 83 (Q): CA 56.166 56.166 55.898 0.268 RESID 83 (Q): CB 26.668 26.668 26.638 0.030 RESID 83 (Q): H 7.458 7.458 7.443 0.015 RESID 84 (L): N 118.520 118.520 120.011 -1.491 RESID 84 (L): HA 3.719 3.719 4.124 -0.405 RESID 84 (L): CA 54.742 54.742 56.617 -1.875 RESID 84 (L): CB 39.245 39.245 42.444 -3.199 RESID 84 (L): H 8.736 8.736 8.259 0.477 RESID 85 (D): N 126.187 126.187 121.904 4.283 RESID 85 (D): HA 4.883 4.883 5.132 -0.249 RESID 85 (D): CA 51.346 51.346 51.925 -0.579 RESID 85 (D): CB 42.948 42.948 41.458 1.490 RESID 85 (D): H 8.415 8.415 8.572 -0.157 RESID 86 (P): HA 3.928 3.928 3.759 0.169 RESID 86 (P): CA 63.638 63.638 63.973 -0.335 RESID 86 (P): CB 31.286 31.286 31.772 -0.486 RESID 87 (A): N 121.030 121.030 117.897 3.133 RESID 87 (A): HA 4.418 4.418 4.133 0.285 RESID 87 (A): CA 52.172 52.172 53.400 -1.228 RESID 87 (A): CB 19.348 19.348 18.884 0.464 RESID 87 (A): H 8.504 8.504 7.813 0.691 RESID 88 (Q): N 119.601 119.601 114.029 5.572 RESID 88 (Q): HA 4.522 4.522 4.541 -0.019 RESID 88 (Q): CA 53.434 53.434 54.381 -0.947 RESID 88 (Q): CB 30.049 30.049 33.151 -3.102 RESID 88 (Q): H 8.125 8.125 7.521 0.604 RESID 89 (I): N 118.195 118.195 118.540 -0.345 RESID 89 (I): HA 4.969 4.969 4.922 0.047 RESID 89 (I): CA 59.541 59.541 58.934 0.607 RESID 89 (I): CB 39.252 39.252 38.263 0.989 RESID 89 (I): H 8.099 8.099 8.549 -0.450 RESID 90 (Y): N 122.421 122.421 123.230 -0.809 RESID 90 (Y): HA 5.361 5.361 5.009 0.352 RESID 90 (Y): CA 56.040 56.040 57.633 -1.593 RESID 90 (Y): CB 42.826 42.826 44.089 -1.263 RESID 90 (Y): H 8.892 8.892 8.423 0.469 RESID 91 (R): N 121.043 121.043 121.974 -0.931 RESID 91 (R): HA 5.243 5.243 5.035 0.208 RESID 91 (R): CA 54.535 54.535 55.975 -1.440 RESID 91 (R): CB 33.132 33.132 33.427 -0.295 RESID 91 (R): H 9.327 9.327 9.210 0.117 RESID 92 (V): N 132.287 132.287 126.831 5.456 RESID 92 (V): HA 4.924 4.924 5.373 -0.449 RESID 92 (V): CA 60.905 60.905 60.268 0.637 RESID 92 (V): CB 32.853 32.853 33.305 -0.452 RESID 92 (V): H 9.668 9.668 8.555 1.113 RESID 93 (T): N 124.468 124.468 121.900 2.568 RESID 93 (T): HA 5.264 5.264 4.700 0.564 RESID 93 (T): CA 61.616 61.616 61.403 0.214 RESID 93 (T): CB 70.082 70.082 71.466 -1.384 RESID 93 (T): H 9.381 9.381 8.369 1.012 RESID 94 (W): N 124.491 124.491 125.740 -1.249 RESID 94 (W): HA 5.666 5.666 5.310 0.356 RESID 94 (W): CA 52.205 52.205 53.387 -1.182 RESID 94 (W): CB 33.668 33.668 30.400 3.268 RESID 94 (W): H 9.071 9.071 8.089 0.982 RESID 95 (F): N 122.179 122.179 121.558 0.621 RESID 95 (F): HA 5.670 5.670 4.794 0.876 RESID 95 (F): CA 56.774 56.774 57.896 -1.122 RESID 95 (F): CB 39.449 39.449 38.206 1.243 RESID 95 (F): H 9.578 9.578 8.992 0.586 RESID 96 (I): N 125.072 125.072 121.814 3.258 RESID 96 (I): HA 5.973 5.973 5.340 0.633 RESID 96 (I): CA 58.427 58.427 59.789 -1.362 RESID 96 (I): CB 45.073 45.073 40.165 4.908 RESID 96 (I): H 9.816 9.816 9.142 0.674 RESID 97 (S): N 124.020 124.020 118.502 5.518 RESID 97 (S): HA 3.623 3.623 4.807 -1.184 RESID 97 (S): CA 61.750 61.750 59.275 2.475 RESID 97 (S): CB 63.711 63.711 64.146 -0.435 RESID 97 (S): H 9.156 9.156 8.503 0.653 RESID 98 (W): N 114.829 114.829 121.513 -6.684 RESID 98 (W): HA 5.339 5.339 5.336 0.003 RESID 98 (W): CA 54.671 54.671 56.377 -1.706 RESID 98 (W): CB 34.751 34.751 32.154 2.597 RESID 98 (W): H 6.619 6.619 7.890 -1.271 RESID 99 (S): N 115.444 115.444 119.831 -4.387 RESID 99 (S): CA 58.045 58.045 57.280 0.765 RESID 99 (S): CB 61.927 61.927 62.753 -0.826 RESID 99 (S): H 8.590 8.590 8.297 0.293 RESID 100 (P): CA 61.925 61.925 63.527 -1.602 RESID 100 (P): CB 34.796 34.796 32.461 2.335 RESID 101 (C): N 121.768 121.768 115.362 6.406 RESID 101 (C): CA 58.659 58.659 58.290 0.369 RESID 101 (C): CB 30.189 30.189 29.077 1.112 RESID 101 (C): H 8.686 8.686 8.407 0.279 RESID 102 (F): N 115.031 115.031 122.869 -7.838 RESID 102 (F): CA 58.960 58.960 55.935 3.025 RESID 102 (F): CB 40.157 40.157 41.944 -1.787 RESID 102 (F): H 9.318 9.318 8.005 1.313 RESID 103 (S): N 119.552 119.552 123.391 -3.839 RESID 103 (S): HA 3.713 3.713 4.193 -0.480 RESID 103 (S): CA 63.368 63.368 62.102 1.266 RESID 103 (S): CB 60.539 60.539 62.756 -2.217 RESID 103 (S): H 10.858 10.858 9.170 1.688 RESID 104 (W): N 117.909 117.909 121.722 -3.813 RESID 104 (W): HA 3.776 3.776 4.792 -1.016 RESID 104 (W): CA 59.214 59.214 58.287 0.927 RESID 104 (W): CB 27.886 27.886 29.332 -1.446 RESID 104 (W): H 7.880 7.880 8.761 -0.881 RESID 105 (G): N 106.359 106.359 108.838 -2.479 RESID 105 (G): CA 46.081 46.081 46.943 -0.862 RESID 105 (G): H 7.468 7.468 8.738 -1.270 RESID 106 (C): N 120.359 120.359 121.199 -0.840 RESID 106 (C): HA 3.859 3.859 4.491 -0.632 RESID 106 (C): CA 67.102 67.102 62.585 4.517 RESID 106 (C): CB 28.718 28.718 26.369 2.349 RESID 106 (C): H 7.366 7.366 8.388 -1.022 RESID 107 (A): N 119.725 119.725 122.676 -2.951 RESID 107 (A): HA 3.865 3.865 4.106 -0.241 RESID 107 (A): CA 56.934 56.934 55.141 1.793 RESID 107 (A): CB 18.443 18.443 17.994 0.449 RESID 107 (A): H 8.719 8.719 8.555 0.164 RESID 108 (G): N 103.829 103.829 107.418 -3.589 RESID 108 (G): CA 46.894 46.894 47.289 -0.395 RESID 108 (G): H 8.555 8.555 7.890 0.665 RESID 109 (E): N 123.162 123.162 121.970 1.192 RESID 109 (E): HA 4.266 4.266 4.226 0.040 RESID 109 (E): CA 59.292 59.292 59.017 0.274 RESID 109 (E): CB 30.382 30.382 29.321 1.061 RESID 109 (E): H 8.023 8.023 7.824 0.199 RESID 110 (V): N 121.866 121.866 120.342 1.524 RESID 110 (V): HA 3.699 3.699 3.892 -0.193 RESID 110 (V): CA 67.043 67.043 66.471 0.572 RESID 110 (V): CB 31.006 31.006 31.427 -0.421 RESID 110 (V): H 8.942 8.942 7.900 1.042 RESID 111 (R): N 120.587 120.587 120.346 0.241 RESID 111 (R): HA 3.786 3.786 3.981 -0.195 RESID 111 (R): CA 60.081 60.081 59.548 0.533 RESID 111 (R): CB 29.175 29.175 29.500 -0.325 RESID 111 (R): H 8.653 8.653 8.004 0.649 RESID 112 (A): N 120.687 120.687 122.483 -1.796 RESID 112 (A): HA 4.134 4.134 4.056 0.078 RESID 112 (A): CA 55.418 55.418 55.017 0.401 RESID 112 (A): CB 17.991 17.991 17.967 0.024 RESID 112 (A): H 7.875 7.875 8.299 -0.424 RESID 113 (F): N 118.950 118.950 118.986 -0.036 RESID 113 (F): HA 4.337 4.337 4.124 0.213 RESID 113 (F): CA 61.376 61.376 62.139 -0.763 RESID 113 (F): CB 39.387 39.387 39.346 0.041 RESID 113 (F): H 8.139 8.139 7.680 0.459 RESID 114 (L): N 120.595 120.595 118.524 2.071 RESID 114 (L): HA 3.800 3.800 3.998 -0.198 RESID 114 (L): CA 57.133 57.133 57.859 -0.727 RESID 114 (L): CB 40.909 40.909 41.466 -0.557 RESID 114 (L): H 8.639 8.639 7.789 0.850 RESID 115 (Q): N 117.666 117.666 118.871 -1.205 RESID 115 (Q): HA 4.023 4.023 4.015 0.008 RESID 115 (Q): CA 58.386 58.386 58.728 -0.342 RESID 115 (Q): CB 28.538 28.538 28.595 -0.057 RESID 115 (Q): H 8.167 8.167 8.650 -0.483 RESID 116 (E): N 115.380 115.380 114.980 0.400 RESID 116 (E): HA 4.322 4.322 4.451 -0.129 RESID 116 (E): CA 57.062 57.062 56.305 0.757 RESID 116 (E): CB 30.715 30.715 30.733 -0.018 RESID 116 (E): H 7.448 7.448 7.567 -0.119 RESID 117 (N): N 119.831 119.831 118.143 1.688 RESID 117 (N): HA 5.065 5.065 5.094 -0.029 RESID 117 (N): CA 52.185 52.185 53.243 -1.058 RESID 117 (N): CB 38.246 38.246 40.025 -1.779 RESID 117 (N): H 7.632 7.632 8.156 -0.524 RESID 118 (T): N 111.041 111.041 114.344 -3.303 RESID 118 (T): HA 4.317 4.317 4.067 0.250 RESID 118 (T): CA 64.081 64.081 64.497 -0.416 RESID 118 (T): CB 68.767 68.767 68.808 -0.041 RESID 118 (T): H 8.054 8.054 7.905 0.149 RESID 119 (H): N 120.403 120.403 116.567 3.836 RESID 119 (H): HA 4.289 4.289 4.666 -0.377 RESID 119 (H): CA 56.601 56.601 55.703 0.899 RESID 119 (H): CB 30.320 30.320 29.177 1.143 RESID 119 (H): H 9.248 9.248 8.246 1.002 RESID 120 (V): N 120.001 120.001 119.187 0.814 RESID 120 (V): HA 4.526 4.526 4.457 0.069 RESID 120 (V): CA 61.890 61.890 60.654 1.236 RESID 120 (V): CB 32.995 32.995 34.099 -1.104 RESID 120 (V): H 7.379 7.379 7.760 -0.381 RESID 121 (R): N 125.312 125.312 127.043 -1.731 RESID 121 (R): HA 4.810 4.810 4.418 0.392 RESID 121 (R): CA 53.067 53.067 54.916 -1.849 RESID 121 (R): CB 30.580 30.580 30.633 -0.053 RESID 121 (R): H 8.775 8.775 8.441 0.334 RESID 122 (L): N 125.483 125.483 126.226 -0.743 RESID 122 (L): HA 5.160 5.160 5.134 0.026 RESID 122 (L): CA 53.301 53.301 53.008 0.292 RESID 122 (L): CB 46.672 46.672 44.590 2.082 RESID 122 (L): H 9.345 9.345 8.554 0.791 RESID 123 (R): N 127.748 127.748 123.832 3.916 RESID 123 (R): HA 4.736 4.736 4.806 -0.070 RESID 123 (R): CA 54.167 54.167 54.189 -0.022 RESID 123 (R): CB 32.812 32.812 33.724 -0.912 RESID 123 (R): H 9.053 9.053 7.873 1.180 RESID 124 (I): N 123.665 123.665 122.393 1.272 RESID 124 (I): HA 4.442 4.442 4.216 0.226 RESID 124 (I): CA 60.759 60.759 58.594 2.164 RESID 124 (I): CB 41.893 41.893 38.282 3.611 RESID 124 (I): H 9.019 9.019 8.877 0.142 RESID 125 (F): N 126.320 126.320 128.243 -1.923 RESID 125 (F): HA 5.165 5.165 5.122 0.043 RESID 125 (F): CA 55.914 55.914 55.651 0.263 RESID 125 (F): CB 40.819 40.819 40.389 0.430 RESID 125 (F): H 9.359 9.359 8.275 1.084 RESID 126 (A): N 124.526 124.526 128.814 -4.288 RESID 126 (A): HA 5.816 5.816 5.024 0.792 RESID 126 (A): CA 48.870 48.870 50.754 -1.884 RESID 126 (A): CB 20.334 20.334 19.359 0.975 RESID 126 (A): H 9.091 9.091 8.426 0.665 RESID 127 (A): N 126.272 126.272 127.003 -0.731 RESID 127 (A): HA 4.751 4.751 4.512 0.239 RESID 127 (A): CA 55.468 55.468 53.828 1.640 RESID 127 (A): CB 19.605 19.605 19.716 -0.111 RESID 127 (A): H 9.049 9.049 8.982 0.067 RESID 128 (R): N 108.570 108.570 117.308 -8.738 RESID 128 (R): CA 54.414 54.414 54.559 -0.145 RESID 128 (R): CB 37.206 37.206 32.944 4.262 RESID 128 (R): H 6.741 6.741 7.968 -1.227 RESID 129 (I): N 121.285 121.285 123.904 -2.619 RESID 129 (I): HA 4.291 4.291 4.244 0.047 RESID 129 (I): CA 60.867 60.867 60.741 0.126 RESID 129 (I): CB 38.829 38.829 37.923 0.906 RESID 129 (I): H 8.340 8.340 8.384 -0.044 RESID 130 (Y): N 130.143 130.143 128.472 1.671 RESID 130 (Y): HA 5.335 5.335 4.410 0.925 RESID 130 (Y): CA 56.926 56.926 57.988 -1.062 RESID 130 (Y): CB 38.163 38.163 41.394 -3.231 RESID 130 (Y): H 8.870 8.870 8.595 0.275 RESID 131 (D): N 123.662 123.662 121.789 1.873 RESID 131 (D): HA 3.667 3.667 5.030 -1.363 RESID 131 (D): CA 54.713 54.713 53.709 1.004 RESID 131 (D): CB 38.901 38.901 42.118 -3.217 RESID 131 (D): H 8.123 8.123 8.252 -0.129 RESID 132 (Y): N 116.852 116.852 120.911 -4.059 RESID 132 (Y): HA 3.915 3.915 4.613 -0.698 RESID 132 (Y): CA 59.468 59.468 59.892 -0.424 RESID 132 (Y): CB 39.037 39.037 39.508 -0.471 RESID 132 (Y): H 6.448 6.448 8.916 -2.468 RESID 133 (D): N 116.930 116.930 118.473 -1.543 RESID 133 (D): CA 50.165 50.165 51.676 -1.511 RESID 133 (D): CB 42.782 42.782 40.806 1.976 RESID 133 (D): H 7.005 7.005 7.904 -0.899 RESID 134 (P): HA 4.103 4.103 4.638 -0.535 RESID 134 (P): CA 63.701 63.701 63.336 0.365 RESID 134 (P): CB 32.090 32.090 31.745 0.345 RESID 135 (L): N 120.252 120.252 120.719 -0.467 RESID 135 (L): HA 4.698 4.698 3.970 0.728 RESID 135 (L): CA 54.381 54.381 57.148 -2.767 RESID 135 (L): CB 39.744 39.744 41.698 -1.954 RESID 135 (L): H 8.456 8.456 7.788 0.668 RESID 136 (Y): N 117.432 117.432 117.343 0.089 RESID 136 (Y): HA 4.061 4.061 4.151 -0.090 RESID 136 (Y): CA 61.058 61.058 58.692 2.366 RESID 136 (Y): CB 37.580 37.580 36.821 0.759 RESID 136 (Y): H 8.028 8.028 7.900 0.128 RESID 137 (K): N 122.000 122.000 119.876 2.124 RESID 137 (K): CA 60.299 60.299 59.655 0.644 RESID 137 (K): CB 30.798 30.798 31.861 -1.063 RESID 137 (K): H 7.503 7.503 7.879 -0.376 RESID 138 (E): N 121.833 121.833 118.505 3.328 RESID 138 (E): CA 59.841 59.841 59.119 0.722 RESID 138 (E): CB 27.469 27.469 29.016 -1.547 RESID 138 (E): H 8.752 8.752 8.048 0.704 RESID 139 (A): N 119.592 119.592 122.896 -3.304 RESID 139 (A): HA 3.846 3.846 4.012 -0.166 RESID 139 (A): CA 55.140 55.140 55.241 -0.101 RESID 139 (A): CB 20.255 20.255 18.471 1.784 RESID 139 (A): H 7.682 7.682 7.492 0.190 RESID 140 (L): N 116.268 116.268 119.369 -3.101 RESID 140 (L): CA 58.193 58.193 58.145 0.048 RESID 140 (L): CB 41.095 41.095 41.375 -0.280 RESID 140 (L): H 7.175 7.175 7.636 -0.461 RESID 141 (Q): N 117.550 117.550 118.257 -0.707 RESID 141 (Q): HA 3.719 3.719 3.927 -0.208 RESID 141 (Q): CA 59.051 59.051 58.838 0.213 RESID 141 (Q): CB 27.594 27.594 28.440 -0.846 RESID 141 (Q): H 8.322 8.322 7.608 0.714 RESID 142 (M): N 118.520 118.520 118.767 -0.247 RESID 142 (M): HA 4.135 4.135 3.994 0.141 RESID 142 (M): CA 59.051 59.051 59.007 0.044 RESID 142 (M): CB 33.170 33.170 32.324 0.846 RESID 142 (M): H 8.241 8.241 8.038 0.203 RESID 143 (L): N 118.659 118.659 118.895 -0.236 RESID 143 (L): HA 4.292 4.292 3.936 0.356 RESID 143 (L): CA 58.115 58.115 57.939 0.176 RESID 143 (L): CB 41.377 41.377 41.213 0.164 RESID 143 (L): H 7.932 7.932 8.079 -0.147 RESID 144 (R): N 121.294 121.294 120.091 1.203 RESID 144 (R): HA 4.426 4.426 3.939 0.487 RESID 144 (R): CA 58.989 58.989 59.604 -0.615 RESID 144 (R): CB 28.108 28.108 30.082 -1.974 RESID 144 (R): H 7.968 7.968 7.730 0.238 RESID 145 (D): N 122.553 122.553 119.636 2.917 RESID 145 (D): HA 4.429 4.429 4.494 -0.065 RESID 145 (D): CA 56.578 56.578 56.360 0.218 RESID 145 (D): CB 39.590 39.590 40.343 -0.752 RESID 145 (D): H 8.868 8.868 7.937 0.931 RESID 146 (A): N 120.102 120.102 118.839 1.263 RESID 146 (A): HA 4.418 4.418 4.587 -0.169 RESID 146 (A): CA 52.034 52.034 51.663 0.371 RESID 146 (A): CB 19.295 19.295 19.314 -0.019 RESID 146 (A): H 7.737 7.737 7.669 0.068 RESID 147 (G): N 105.039 105.039 107.382 -2.343 RESID 147 (G): CA 44.864 44.864 45.543 -0.679 RESID 147 (G): H 7.966 7.966 7.988 -0.022 RESID 148 (A): N 124.181 124.181 122.629 1.552 RESID 148 (A): HA 4.689 4.689 4.029 0.660 RESID 148 (A): CA 51.459 51.459 52.349 -0.890 RESID 148 (A): CB 18.479 18.479 19.834 -1.355 RESID 148 (A): H 8.051 8.051 7.456 0.595 RESID 149 (Q): N 122.185 122.185 119.874 2.311 RESID 149 (Q): HA 4.439 4.439 4.506 -0.067 RESID 149 (Q): CA 54.955 54.955 54.795 0.160 RESID 149 (Q): CB 29.421 29.421 30.313 -0.892 RESID 149 (Q): H 7.953 7.953 7.952 0.001 RESID 150 (V): N 127.399 127.399 127.206 0.193 RESID 150 (V): HA 4.752 4.752 4.586 0.166 RESID 150 (V): CA 61.439 61.439 60.803 0.636 RESID 150 (V): CB 33.178 33.178 32.734 0.444 RESID 150 (V): H 8.658 8.658 8.455 0.203 RESID 151 (S): N 120.616 120.616 122.785 -2.169 RESID 151 (S): HA 5.179 5.179 4.856 0.323 RESID 151 (S): CA 56.981 56.981 57.151 -0.170 RESID 151 (S): CB 66.538 66.538 66.546 -0.008 RESID 151 (S): H 8.737 8.737 8.222 0.515 RESID 152 (I): N 123.180 123.180 121.427 1.753 RESID 152 (I): HA 5.147 5.147 4.695 0.452 RESID 152 (I): CA 56.518 56.518 60.104 -3.586 RESID 152 (I): CB 37.080 37.080 39.073 -1.993 RESID 152 (I): H 8.672 8.672 8.681 -0.009 RESID 153 (M): N 123.477 123.477 124.930 -1.453 RESID 153 (M): HA 3.886 3.886 4.563 -0.677 RESID 153 (M): CA 59.053 59.053 57.430 1.623 RESID 153 (M): CB 34.793 34.793 33.672 1.121 RESID 153 (M): H 8.314 8.314 8.487 -0.173 RESID 154 (T): N 117.621 117.621 116.840 0.781 RESID 154 (T): HA 4.951 4.951 4.743 0.208 RESID 154 (T): CA 60.436 60.436 60.312 0.124 RESID 154 (T): CB 72.370 72.370 71.230 1.140 RESID 154 (T): H 9.630 9.630 8.042 1.588 RESID 155 (Y): N 121.751 121.751 121.708 0.043 RESID 155 (Y): HA 4.099 4.099 4.328 -0.229 RESID 155 (Y): CA 64.439 64.439 61.747 2.692 RESID 155 (Y): CB 39.286 39.286 39.182 0.104 RESID 155 (Y): H 9.769 9.769 8.902 0.867 RESID 156 (D): N 115.555 115.555 118.393 -2.838 RESID 156 (D): HA 4.108 4.108 4.077 0.031 RESID 156 (D): CA 58.260 58.260 57.207 1.053 RESID 156 (D): CB 40.618 40.618 39.874 0.744 RESID 156 (D): H 8.230 8.230 8.255 -0.025 RESID 157 (E): N 117.678 117.678 119.687 -2.009 RESID 157 (E): HA 3.870 3.870 4.043 -0.173 RESID 157 (E): CA 60.507 60.507 58.705 1.802 RESID 157 (E): CB 31.048 31.048 28.616 2.432 RESID 157 (E): H 7.470 7.470 8.612 -1.142 RESID 158 (F): N 119.869 119.869 121.706 -1.837 RESID 158 (F): HA 3.829 3.829 3.740 0.089 RESID 158 (F): CA 62.776 62.776 61.547 1.230 RESID 158 (F): CB 39.907 39.907 38.723 1.184 RESID 158 (F): H 8.077 8.077 7.346 0.731 RESID 159 (K): N 118.859 118.859 118.964 -0.105 RESID 159 (K): HA 3.917 3.917 3.772 0.145 RESID 159 (K): CA 59.231 59.231 59.985 -0.754 RESID 159 (K): CB 31.963 31.963 32.357 -0.394 RESID 159 (K): H 8.273 8.273 7.525 0.748 RESID 160 (H): N 115.889 115.889 118.792 -2.903 RESID 160 (H): HA 4.159 4.159 4.433 -0.274 RESID 160 (H): CA 59.981 59.981 58.948 1.033 RESID 160 (H): CB 27.930 27.930 29.640 -1.710 RESID 160 (H): H 7.695 7.695 7.735 -0.040 RESID 161 (C): N 118.188 118.188 119.403 -1.215 RESID 161 (C): HA 3.789 3.789 3.258 0.531 RESID 161 (C): CA 63.794 63.794 62.554 1.240 RESID 161 (C): CB 27.886 27.886 26.305 1.581 RESID 161 (C): H 7.885 7.885 8.198 -0.313 RESID 162 (W): N 122.741 122.741 122.072 0.669 RESID 162 (W): HA 3.764 3.764 3.356 0.408 RESID 162 (W): CA 59.717 59.717 59.624 0.093 RESID 162 (W): CB 28.593 28.593 29.191 -0.598 RESID 162 (W): H 8.040 8.040 7.919 0.121 RESID 163 (D): N 113.796 113.796 117.227 -3.431 RESID 163 (D): HA 4.126 4.126 3.465 0.661 RESID 163 (D): CA 56.929 56.929 55.144 1.786 RESID 163 (D): CB 40.535 40.535 39.005 1.530 RESID 163 (D): H 8.319 8.319 7.817 0.502 RESID 164 (T): N 112.008 112.008 113.606 -1.598 RESID 164 (T): HA 3.803 3.803 3.940 -0.137 RESID 164 (T): CA 65.164 65.164 64.345 0.819 RESID 164 (T): CB 70.171 70.171 69.316 0.855 RESID 164 (T): H 7.494 7.494 7.650 -0.156 RESID 165 (F): N 115.079 115.079 117.495 -2.416 RESID 165 (F): HA 4.535 4.535 4.522 0.013 RESID 165 (F): CA 57.969 57.969 57.520 0.449 RESID 165 (F): CB 40.368 40.368 40.261 0.107 RESID 165 (F): H 8.235 8.235 7.289 0.946 RESID 166 (V): N 118.432 118.432 119.240 -0.808 RESID 166 (V): HA 4.025 4.025 4.243 -0.218 RESID 166 (V): CA 61.001 61.001 60.087 0.914 RESID 166 (V): CB 31.355 31.355 34.939 -3.584 RESID 166 (V): H 6.838 6.838 6.944 -0.106 RESID 167 (D): N 126.263 126.263 127.529 -1.266 RESID 167 (D): HA 3.848 3.848 4.583 -0.735 RESID 167 (D): CA 51.630 51.630 53.754 -2.124 RESID 167 (D): CB 38.080 38.080 38.953 -0.873 RESID 167 (D): H 8.498 8.498 8.512 -0.014 RESID 168 (H): N 119.890 119.890 117.096 2.794 RESID 168 (H): HA 4.346 4.346 4.269 0.077 RESID 168 (H): CA 56.575 56.575 56.984 -0.409 RESID 168 (H): CB 32.462 32.462 29.812 2.650 RESID 168 (H): H 6.977 6.977 7.881 -0.904 RESID 169 (Q): N 119.254 119.254 114.945 4.309 RESID 169 (Q): HA 3.723 3.723 3.973 -0.250 RESID 169 (Q): CA 56.770 56.770 56.490 0.280 RESID 169 (Q): CB 26.521 26.521 27.138 -0.617 RESID 169 (Q): H 9.126 9.126 8.887 0.239 RESID 170 (G): N 111.911 111.911 102.191 9.720 RESID 170 (G): CA 44.824 44.824 44.121 0.703 RESID 170 (G): H 11.556 11.556 5.960 5.596 RESID 171 (C): N 123.390 123.390 120.981 2.409 RESID 171 (C): HA 4.716 4.716 4.888 -0.172 RESID 171 (C): CA 57.785 57.785 56.400 1.385 RESID 171 (C): CB 27.904 27.904 29.250 -1.346 RESID 171 (C): H 8.044 8.044 7.335 0.709 RESID 172 (P): HA 4.618 4.618 4.449 0.169 RESID 172 (P): CA 61.858 61.858 63.274 -1.416 RESID 172 (P): CB 32.529 32.529 32.192 0.337 RESID 173 (F): N 121.101 121.101 122.139 -1.038 RESID 173 (F): HA 2.656 2.656 2.839 -0.183 RESID 173 (F): CA 57.541 57.541 58.780 -1.239 RESID 173 (F): CB 38.746 38.746 39.431 -0.685 RESID 173 (F): H 8.842 8.842 8.307 0.535 RESID 174 (Q): N 129.493 129.493 125.637 3.856 RESID 174 (Q): HA 4.317 4.317 4.030 0.287 RESID 174 (Q): CA 50.795 50.795 51.207 -0.412 RESID 174 (Q): CB 29.097 29.097 29.312 -0.215 RESID 174 (Q): H 7.250 7.250 7.020 0.230 RESID 175 (P): HA 2.914 2.914 3.470 -0.556 RESID 175 (P): CA 62.423 62.423 61.906 0.517 RESID 176 (W): N 118.133 118.133 123.646 -5.513 RESID 176 (W): HA 4.633 4.633 4.746 -0.113 RESID 176 (W): CA 55.162 55.162 55.016 0.146 RESID 176 (W): CB 28.889 28.889 29.446 -0.557 RESID 176 (W): H 5.591 5.591 6.711 -1.120 RESID 177 (D): N 121.814 121.814 120.164 1.650 RESID 177 (D): HA 4.397 4.397 4.621 -0.224 RESID 177 (D): CA 56.172 56.172 53.163 3.010 RESID 177 (D): CB 40.675 40.675 39.118 1.557 RESID 177 (D): H 8.848 8.848 8.542 0.306 RESID 178 (G): N 111.875 111.875 109.995 1.880 RESID 178 (G): CA 45.666 45.666 45.299 0.367 RESID 178 (G): H 8.987 8.987 8.129 0.858 RESID 179 (L): N 121.470 121.470 121.549 -0.079 RESID 179 (L): HA 4.488 4.488 4.239 0.249 RESID 179 (L): CA 60.782 60.782 57.718 3.063 RESID 179 (L): CB 42.229 42.229 42.333 -0.104 RESID 179 (L): H 7.148 7.148 8.108 -0.960 RESID 180 (D): N 119.476 119.476 116.344 3.132 RESID 180 (D): HA 4.492 4.492 4.219 0.273 RESID 180 (D): CA 57.939 57.939 57.413 0.526 RESID 180 (D): CB 40.713 40.713 39.768 0.945 RESID 180 (D): H 8.874 8.874 8.515 0.359 RESID 181 (E): N 122.379 122.379 119.894 2.485 RESID 181 (E): HA 4.012 4.012 4.070 -0.058 RESID 181 (E): CA 59.969 59.969 59.448 0.521 RESID 181 (E): CB 28.926 28.926 29.606 -0.680 RESID 181 (E): H 8.712 8.712 8.403 0.309 RESID 182 (H): N 118.572 118.572 117.585 0.987 RESID 182 (H): HA 4.754 4.754 4.487 0.267 RESID 182 (H): CA 59.029 59.029 58.409 0.620 RESID 182 (H): CB 28.848 28.848 29.268 -0.420 RESID 182 (H): H 8.854 8.854 7.867 0.987 RESID 183 (S): N 116.329 116.329 117.271 -0.942 RESID 183 (S): HA 4.554 4.554 4.198 0.356 RESID 183 (S): CA 63.604 63.604 62.566 1.038 RESID 183 (S): CB 65.216 65.216 62.922 2.294 RESID 183 (S): H 8.665 8.665 8.030 0.635 RESID 184 (Q): N 122.215 122.215 121.428 0.787 RESID 184 (Q): HA 4.247 4.247 4.017 0.230 RESID 184 (Q): CA 58.960 58.960 58.745 0.215 RESID 184 (Q): CB 28.935 28.935 28.518 0.417 RESID 184 (Q): H 8.714 8.714 7.634 1.080 RESID 185 (A): N 124.432 124.432 122.897 1.535 RESID 185 (A): HA 4.284 4.284 4.023 0.261 RESID 185 (A): CA 55.469 55.469 55.175 0.294 RESID 185 (A): CB 18.374 18.374 18.020 0.354 RESID 185 (A): H 8.258 8.258 7.576 0.682 RESID 186 (L): N 119.941 119.941 118.238 1.703 RESID 186 (L): HA 4.212 4.212 3.948 0.264 RESID 186 (L): CA 58.216 58.216 57.760 0.457 RESID 186 (L): CB 42.764 42.764 41.519 1.245 RESID 186 (L): H 8.953 8.953 7.772 1.181 RESID 187 (S): N 116.987 116.987 114.769 2.218 RESID 187 (S): HA 4.039 4.039 4.185 -0.146 RESID 187 (S): CA 63.302 63.302 62.201 1.101 RESID 187 (S): CB 62.760 62.760 62.761 -0.001 RESID 187 (S): H 8.935 8.935 8.546 0.389 RESID 188 (G): N 110.215 110.215 108.913 1.302 RESID 188 (G): CA 47.154 47.154 46.734 0.420 RESID 188 (G): H 8.228 8.228 8.557 -0.329 RESID 189 (R): N 122.994 122.994 122.722 0.272 RESID 189 (R): HA 4.237 4.237 3.997 0.240 RESID 189 (R): CA 59.559 59.559 59.105 0.453 RESID 189 (R): CB 30.395 30.395 30.104 0.291 RESID 189 (R): H 7.838 7.838 7.572 0.266 RESID 190 (L): N 119.765 119.765 119.681 0.084 RESID 190 (L): HA 4.238 4.238 3.933 0.305 RESID 190 (L): CA 58.219 58.219 57.914 0.305 RESID 190 (L): CB 41.242 41.242 41.805 -0.563 RESID 190 (L): H 8.791 8.791 7.982 0.809 RESID 191 (R): N 118.427 118.427 117.977 0.450 RESID 191 (R): HA 4.043 4.043 3.915 0.128 RESID 191 (R): CA 59.782 59.782 58.587 1.195 RESID 191 (R): CB 30.191 30.191 30.289 -0.098 RESID 191 (R): H 8.305 8.305 7.649 0.656 RESID 192 (A): N 119.414 119.414 119.052 0.362 RESID 192 (A): HA 4.217 4.217 4.179 0.038 RESID 192 (A): CA 54.716 54.716 54.320 0.396 RESID 192 (A): CB 18.165 18.165 18.755 -0.590 RESID 192 (A): H 7.414 7.414 7.801 -0.387 RESID 193 (I): N 118.949 118.949 119.991 -1.042 RESID 193 (I): HA 3.770 3.770 3.836 -0.066 RESID 193 (I): CA 64.838 64.838 63.484 1.354 RESID 193 (I): CB 39.446 39.446 38.156 1.290 RESID 193 (I): H 7.896 7.896 7.658 0.238 RESID 194 (L): N 116.435 116.435 117.440 -1.005 RESID 194 (L): HA 4.273 4.273 4.280 -0.007 RESID 194 (L): CA 55.713 55.713 55.383 0.330 RESID 194 (L): CB 40.471 40.471 40.011 0.460 RESID 194 (L): H 8.296 8.296 7.661 0.635 RESID 195 (Q): N 118.580 118.580 117.379 1.201 RESID 195 (Q): HA 4.335 4.335 4.172 0.163 RESID 195 (Q): CA 56.417 56.417 57.371 -0.954 RESID 195 (Q): CB 28.598 28.598 29.151 -0.553 RESID 195 (Q): H 7.921 7.921 7.355 0.566 RESID 196 (N): N 118.941 118.941 117.833 1.108 RESID 196 (N): HA 4.702 4.702 4.744 -0.042 RESID 196 (N): CA 53.450 53.450 53.174 0.276 RESID 196 (N): CB 38.825 38.825 38.993 -0.168 RESID 196 (N): H 8.078 8.078 7.814 0.264 RESID 197 (Q): N 120.984 120.984 123.773 -2.789 RESID 197 (Q): HA 4.356 4.356 4.495 -0.139 RESID 197 (Q): CA 56.166 56.166 55.265 0.901 RESID 197 (Q): CB 29.496 29.496 30.630 -1.134 RESID 197 (Q): H 8.526 8.526 8.584 -0.058 RESID 198 (G): N 109.565 109.565 107.605 1.960 RESID 198 (G): CA 45.384 45.384 45.089 0.295 RESID 198 (G): H 8.467 8.467 8.177 0.290 N HA C CA CB H RESID 3 (A): -1.114 0.029 ----- 0.333 0.611 0.375 RESID 4 (S): 2.613 0.341 ----- -1.787 0.436 0.388 RESID 5 (P): ----- -0.034 ----- 0.871 -0.607 ----- RESID 6 (A): -0.261 -0.282 ----- 1.022 -0.772 0.074 RESID 7 (S): 0.638 -0.095 ----- 0.962 -0.729 0.063 RESID 8 (G): 1.334 ----- ----- -0.403 ----- -0.233 RESID 9 (P): ----- 0.143 ----- 0.146 0.256 ----- RESID 10 (R): -6.668 -0.045 ----- -0.184 -0.092 0.226 RESID 11 (H): ----- 0.558 ----- -1.015 0.010 ----- RESID 12 (L): -0.290 ----- ----- 0.720 1.764 0.067 RESID 13 (M): 3.622 -0.693 ----- -0.555 0.931 1.172 RESID 14 (D): 6.401 -0.701 ----- -1.577 1.396 -0.086 RESID 15 (P): ----- -0.332 ----- 0.038 -0.275 ----- RESID 16 (H): -1.574 -0.148 ----- -0.435 -0.230 -0.120 RESID 17 (I): 3.296 0.405 ----- -1.131 -0.096 -0.288 RESID 18 (F): -1.076 -0.362 ----- 1.202 -0.043 -0.220 RESID 19 (T): -1.573 -0.663 ----- -0.336 -0.526 0.239 RESID 20 (S): -4.182 -0.160 ----- -0.458 0.806 -0.842 RESID 21 (N): -4.494 0.196 ----- 1.817 3.665 -0.181 RESID 22 (F): 4.513 -0.328 ----- -0.375 -1.490 0.590 RESID 23 (N): -5.201 -0.081 ----- -0.656 -2.776 -1.665 RESID 24 (N): 6.563 -0.035 ----- -1.094 -0.340 -0.962 RESID 25 (G): -4.846 ----- ----- -0.803 ----- -0.049 RESID 26 (I): 1.599 -0.102 ----- 2.994 1.519 -0.733 RESID 27 (G): 6.413 ----- ----- 0.019 ----- 0.103 RESID 28 (R): -1.194 ----- ----- -1.187 ----- -0.991 RESID 29 (H): ----- ----- ----- 2.002 0.272 -0.068 RESID 30 (K): -4.234 0.139 ----- 0.580 1.486 0.208 RESID 31 (T): 4.843 0.457 ----- 0.332 ----- 1.172 RESID 32 (Y): 3.227 -0.116 ----- 0.291 1.760 0.111 RESID 33 (L): 0.663 -0.252 ----- 1.300 1.289 1.032 RESID 34 (C): 0.639 -0.100 ----- 0.384 0.315 0.834 RESID 35 (Y): -2.266 1.273 ----- -0.495 3.825 0.472 RESID 36 (E): -8.076 0.542 ----- 0.522 0.125 0.373 RESID 37 (V): -4.509 0.687 ----- -0.184 1.875 0.404 RESID 38 (E): -1.780 0.114 ----- -1.013 1.385 0.381 RESID 39 (R): 0.102 1.523 ----- -0.133 0.501 0.914 RESID 40 (L): 1.153 0.004 ----- -0.193 -3.581 0.963 RESID 41 (D): -0.188 -0.040 ----- -0.463 -0.652 -0.276 RESID 42 (N): 1.720 0.036 ----- 0.420 0.411 0.198 RESID 43 (G): 2.186 ----- ----- 0.068 ----- 0.218 RESID 44 (T): -4.513 0.321 ----- -2.009 1.607 -0.071 RESID 45 (S): -3.125 -0.039 ----- 1.016 0.358 -0.038 RESID 46 (V): -1.466 -0.035 ----- 0.293 -0.012 0.457 RESID 47 (K): 0.850 -0.184 ----- 2.525 -0.512 0.299 RESID 48 (M): 0.744 0.513 ----- -0.460 -1.853 0.139 RESID 49 (D): 3.969 -0.139 ----- 1.014 0.149 -0.298 RESID 50 (Q): -0.338 ----- ----- ----- ----- 0.802 RESID 51 (H): ----- 0.354 ----- -1.542 ----- 0.117 RESID 52 (R): -0.301 0.712 ----- 0.775 0.038 0.262 RESID 53 (G): 2.655 ----- ----- 0.414 ----- 0.387 RESID 54 (F): -2.590 0.426 ----- -0.601 2.239 0.441 RESID 55 (L): 0.320 0.485 ----- 0.327 0.025 0.788 RESID 56 (H): -0.141 0.462 ----- 0.076 0.736 0.170 RESID 57 (N): -2.947 0.025 ----- -0.509 -0.365 0.420 RESID 58 (Q): 2.406 -0.014 ----- -1.070 1.501 1.275 RESID 59 (A): ----- -0.235 ----- 1.004 -0.298 ----- RESID 60 (K): -0.688 -0.664 ----- -0.633 0.251 -0.074 RESID 61 (N): -3.797 -0.360 ----- -0.698 -1.260 -0.227 RESID 62 (L): 0.743 -0.519 ----- 0.988 -0.772 0.085 RESID 63 (L): -0.619 0.122 ----- -0.699 -0.466 -0.024 RESID 64 (C): -3.871 -0.324 ----- -0.633 0.245 -0.720 RESID 65 (G): -0.660 ----- ----- 1.057 ----- 0.282 RESID 66 (F): 0.144 -0.163 ----- -2.798 2.311 -0.451 RESID 67 (Y): -1.409 -0.053 ----- 1.847 -1.784 0.277 RESID 69 (R): -1.805 ----- ----- 2.596 -0.732 0.724 RESID 70 (H): 5.183 0.277 ----- -0.737 0.727 0.181 RESID 71 (A): -3.967 -0.565 ----- 0.898 -0.741 -0.506 RESID 72 (E): 0.670 -0.918 ----- 1.641 -1.232 4.282 RESID 73 (L): -4.330 -0.226 ----- -1.698 -2.297 -1.232 RESID 74 (R): 1.325 ----- ----- 0.046 -0.677 -0.208 RESID 75 (F): -0.576 -0.596 ----- 1.520 -0.823 0.621 RESID 76 (L): -0.530 0.230 ----- 1.131 -2.571 -0.556 RESID 77 (D): -0.925 -0.289 ----- 0.375 -0.967 0.193 RESID 78 (L): 4.250 -0.279 ----- 0.621 0.887 0.170 RESID 79 (V): -3.170 -0.347 ----- 0.915 -0.051 -0.013 RESID 80 (P): ----- -0.389 ----- 1.051 -1.080 ----- RESID 81 (S): -2.712 0.073 ----- -0.342 0.834 0.251 RESID 82 (L): 1.288 -0.400 ----- 0.048 -2.200 0.476 RESID 83 (Q): -5.020 -0.110 ----- 0.268 0.030 0.015 RESID 84 (L): -1.491 -0.405 ----- -1.875 -3.199 0.477 RESID 85 (D): 4.283 -0.249 ----- -0.579 1.490 -0.157 RESID 86 (P): ----- 0.169 ----- -0.335 -0.486 ----- RESID 87 (A): 3.133 0.285 ----- -1.228 0.464 0.691 RESID 88 (Q): 5.572 -0.019 ----- -0.947 -3.102 0.604 RESID 89 (I): -0.345 0.047 ----- 0.607 0.989 -0.450 RESID 90 (Y): -0.809 0.352 ----- -1.593 -1.263 0.469 RESID 91 (R): -0.931 0.208 ----- -1.440 -0.295 0.117 RESID 92 (V): 5.456 -0.449 ----- 0.637 -0.452 1.113 RESID 93 (T): 2.568 0.564 ----- 0.214 -1.384 1.012 RESID 94 (W): -1.249 0.356 ----- -1.182 3.268 0.982 RESID 95 (F): 0.621 0.876 ----- -1.122 1.243 0.586 RESID 96 (I): 3.258 0.633 ----- -1.362 4.908 0.674 RESID 97 (S): 5.518 -1.184 ----- 2.475 -0.435 0.653 RESID 98 (W): -6.684 0.003 ----- -1.706 2.597 -1.271 RESID 99 (S): -4.387 ----- ----- 0.765 -0.826 0.293 RESID 100 (P): ----- ----- ----- -1.602 2.335 ----- RESID 101 (C): 6.406 ----- ----- 0.369 1.112 0.279 RESID 102 (F): -7.838 ----- ----- 3.025 -1.787 1.313 RESID 103 (S): -3.839 -0.480 ----- 1.266 -2.217 1.688 RESID 104 (W): -3.813 -1.016 ----- 0.927 -1.446 -0.881 RESID 105 (G): -2.479 ----- ----- -0.862 ----- -1.270 RESID 106 (C): -0.840 -0.632 ----- 4.517 2.349 -1.022 RESID 107 (A): -2.951 -0.241 ----- 1.793 0.449 0.164 RESID 108 (G): -3.589 ----- ----- -0.395 ----- 0.665 RESID 109 (E): 1.192 0.040 ----- 0.274 1.061 0.199 RESID 110 (V): 1.524 -0.193 ----- 0.572 -0.421 1.042 RESID 111 (R): 0.241 -0.195 ----- 0.533 -0.325 0.649 RESID 112 (A): -1.796 0.078 ----- 0.401 0.024 -0.424 RESID 113 (F): -0.036 0.213 ----- -0.763 0.041 0.459 RESID 114 (L): 2.071 -0.198 ----- -0.727 -0.557 0.850 RESID 115 (Q): -1.205 0.008 ----- -0.342 -0.057 -0.483 RESID 116 (E): 0.400 -0.129 ----- 0.757 -0.018 -0.119 RESID 117 (N): 1.688 -0.029 ----- -1.058 -1.779 -0.524 RESID 118 (T): -3.303 0.250 ----- -0.416 -0.041 0.149 RESID 119 (H): 3.836 -0.377 ----- 0.899 1.143 1.002 RESID 120 (V): 0.814 0.069 ----- 1.236 -1.104 -0.381 RESID 121 (R): -1.731 0.392 ----- -1.849 -0.053 0.334 RESID 122 (L): -0.743 0.026 ----- 0.292 2.082 0.791 RESID 123 (R): 3.916 -0.070 ----- -0.022 -0.912 1.180 RESID 124 (I): 1.272 0.226 ----- 2.164 3.611 0.142 RESID 125 (F): -1.923 0.043 ----- 0.263 0.430 1.084 RESID 126 (A): -4.288 0.792 ----- -1.884 0.975 0.665 RESID 127 (A): -0.731 0.239 ----- 1.640 -0.111 0.067 RESID 128 (R): -8.738 ----- ----- -0.145 4.262 -1.227 RESID 129 (I): -2.619 0.047 ----- 0.126 0.906 -0.044 RESID 130 (Y): 1.671 0.925 ----- -1.062 -3.231 0.275 RESID 131 (D): 1.873 -1.363 ----- 1.004 -3.217 -0.129 RESID 132 (Y): -4.059 -0.698 ----- -0.424 -0.471 -2.468 RESID 133 (D): -1.543 ----- ----- -1.511 1.976 -0.899 RESID 134 (P): ----- -0.535 ----- 0.365 0.345 ----- RESID 135 (L): -0.467 0.728 ----- -2.767 -1.954 0.668 RESID 136 (Y): 0.089 -0.090 ----- 2.366 0.759 0.128 RESID 137 (K): 2.124 ----- ----- 0.644 -1.063 -0.376 RESID 138 (E): 3.328 ----- ----- 0.722 -1.547 0.704 RESID 139 (A): -3.304 -0.166 ----- -0.101 1.784 0.190 RESID 140 (L): -3.101 ----- ----- 0.048 -0.280 -0.461 RESID 141 (Q): -0.707 -0.208 ----- 0.213 -0.846 0.714 RESID 142 (M): -0.247 0.141 ----- 0.044 0.846 0.203 RESID 143 (L): -0.236 0.356 ----- 0.176 0.164 -0.147 RESID 144 (R): 1.203 0.487 ----- -0.615 -1.974 0.238 RESID 145 (D): 2.917 -0.065 ----- 0.218 -0.752 0.931 RESID 146 (A): 1.263 -0.169 ----- 0.371 -0.019 0.068 RESID 147 (G): -2.343 ----- ----- -0.679 ----- -0.022 RESID 148 (A): 1.552 0.660 ----- -0.890 -1.355 0.595 RESID 149 (Q): 2.311 -0.067 ----- 0.160 -0.892 0.001 RESID 150 (V): 0.193 0.166 ----- 0.636 0.444 0.203 RESID 151 (S): -2.169 0.323 ----- -0.170 -0.008 0.515 RESID 152 (I): 1.753 0.452 ----- -3.586 -1.993 -0.009 RESID 153 (M): -1.453 -0.677 ----- 1.623 1.121 -0.173 RESID 154 (T): 0.781 0.208 ----- 0.124 1.140 1.588 RESID 155 (Y): 0.043 -0.229 ----- 2.692 0.104 0.867 RESID 156 (D): -2.838 0.031 ----- 1.053 0.744 -0.025 RESID 157 (E): -2.009 -0.173 ----- 1.802 2.432 -1.142 RESID 158 (F): -1.837 0.089 ----- 1.230 1.184 0.731 RESID 159 (K): -0.105 0.145 ----- -0.754 -0.394 0.748 RESID 160 (H): -2.903 -0.274 ----- 1.033 -1.710 -0.040 RESID 161 (C): -1.215 0.531 ----- 1.240 1.581 -0.313 RESID 162 (W): 0.669 0.408 ----- 0.093 -0.598 0.121 RESID 163 (D): -3.431 0.661 ----- 1.786 1.530 0.502 RESID 164 (T): -1.598 -0.137 ----- 0.819 0.855 -0.156 RESID 165 (F): -2.416 0.013 ----- 0.449 0.107 0.946 RESID 166 (V): -0.808 -0.218 ----- 0.914 -3.584 -0.106 RESID 167 (D): -1.266 -0.735 ----- -2.124 -0.873 -0.014 RESID 168 (H): 2.794 0.077 ----- -0.409 2.650 -0.904 RESID 169 (Q): 4.309 -0.250 ----- 0.280 -0.617 0.239 RESID 170 (G): 9.720 ----- ----- 0.703 ----- 5.596 RESID 171 (C): 2.409 -0.172 ----- 1.385 -1.346 0.709 RESID 172 (P): ----- 0.169 ----- -1.416 0.337 ----- RESID 173 (F): -1.038 -0.183 ----- -1.239 -0.685 0.535 RESID 174 (Q): 3.856 0.287 ----- -0.412 -0.215 0.230 RESID 175 (P): ----- -0.556 ----- 0.517 ----- ----- RESID 176 (W): -5.513 -0.113 ----- 0.146 -0.557 -1.120 RESID 177 (D): 1.650 -0.224 ----- 3.010 1.557 0.306 RESID 178 (G): 1.880 ----- ----- 0.367 ----- 0.858 RESID 179 (L): -0.079 0.249 ----- 3.063 -0.104 -0.960 RESID 180 (D): 3.132 0.273 ----- 0.526 0.945 0.359 RESID 181 (E): 2.485 -0.058 ----- 0.521 -0.680 0.309 RESID 182 (H): 0.987 0.267 ----- 0.620 -0.420 0.987 RESID 183 (S): -0.942 0.356 ----- 1.038 2.294 0.635 RESID 184 (Q): 0.787 0.230 ----- 0.215 0.417 1.080 RESID 185 (A): 1.535 0.261 ----- 0.294 0.354 0.682 RESID 186 (L): 1.703 0.264 ----- 0.457 1.245 1.181 RESID 187 (S): 2.218 -0.146 ----- 1.101 -0.001 0.389 RESID 188 (G): 1.302 ----- ----- 0.420 ----- -0.329 RESID 189 (R): 0.272 0.240 ----- 0.453 0.291 0.266 RESID 190 (L): 0.084 0.305 ----- 0.305 -0.563 0.809 RESID 191 (R): 0.450 0.128 ----- 1.195 -0.098 0.656 RESID 192 (A): 0.362 0.038 ----- 0.396 -0.590 -0.387 RESID 193 (I): -1.042 -0.066 ----- 1.354 1.290 0.238 RESID 194 (L): -1.005 -0.007 ----- 0.330 0.460 0.635 RESID 195 (Q): 1.201 0.163 ----- -0.954 -0.553 0.566 RESID 196 (N): 1.108 -0.042 ----- 0.276 -0.168 0.264 RESID 197 (Q): -2.789 -0.139 ----- 0.901 -1.134 -0.058 RESID 198 (G): 1.960 ----- ----- 0.295 ----- 0.290 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 182 Average Difference: 0.143 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 193 Average Difference: -0.037 +/- 0.407 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: 1.187 ppm Count: 195 Average Difference: -0.178 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 178 Average Difference: -0.074 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.832 ppm Count: 184 Average Difference: -0.235 +/- 0.800 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.338 0.036 RESID 2 (E): CA 56.348 56.348 56.593 -0.245 RESID 2 (E): CB 30.453 30.453 30.760 -0.307 RESID 3 (A): N 125.932 125.932 122.915 3.017 RESID 3 (A): HA 4.350 4.350 4.012 0.338 RESID 3 (A): CA 52.407 52.407 53.844 -1.437 RESID 3 (A): CB 19.580 19.580 17.826 1.754 RESID 3 (A): H 8.526 8.526 8.272 0.254 RESID 4 (S): N 116.729 116.729 117.069 -0.340 RESID 4 (S): HA 4.766 4.766 4.785 -0.019 RESID 4 (S): CA 56.283 56.283 55.876 0.408 RESID 4 (S): CB 63.278 63.278 63.939 -0.661 RESID 4 (S): H 8.397 8.397 8.019 0.378 RESID 5 (P): HA 4.446 4.446 4.351 0.095 RESID 5 (P): CA 63.306 63.306 63.833 -0.527 RESID 5 (P): CB 32.097 32.097 31.976 0.121 RESID 6 (A): N 124.236 124.236 122.444 1.792 RESID 6 (A): HA 4.333 4.333 4.240 0.093 RESID 6 (A): CA 52.563 52.563 52.632 -0.069 RESID 6 (A): CB 19.334 19.334 18.347 0.987 RESID 6 (A): H 8.411 8.411 8.141 0.270 RESID 7 (S): N 114.497 114.497 119.869 -5.372 RESID 7 (S): HA 4.475 4.475 4.608 -0.133 RESID 7 (S): CA 58.258 58.258 57.484 0.774 RESID 7 (S): CB 64.174 64.174 62.203 1.971 RESID 7 (S): H 8.195 8.195 8.518 -0.323 RESID 8 (G): N 110.497 110.497 110.965 -0.468 RESID 8 (G): CA 44.846 44.846 46.047 -1.201 RESID 8 (G): H 8.226 8.226 7.792 0.434 RESID 9 (P): HA 4.449 4.449 4.108 0.341 RESID 9 (P): CA 63.434 63.434 63.707 -0.273 RESID 9 (P): CB 32.193 32.193 30.976 1.217 RESID 10 (R): N 120.534 120.534 123.143 -2.609 RESID 10 (R): HA 4.341 4.341 4.534 -0.193 RESID 10 (R): CA 56.016 56.016 55.914 0.101 RESID 10 (R): CB 30.809 30.809 31.331 -0.522 RESID 10 (R): H 8.469 8.469 8.046 0.423 RESID 11 (H): HA 4.825 4.825 4.708 0.117 RESID 11 (H): CA 55.461 55.461 55.175 0.286 RESID 11 (H): CB 30.191 30.191 29.817 0.374 RESID 12 (L): N 122.284 122.284 122.629 -0.345 RESID 12 (L): CA 53.609 53.609 53.729 -0.120 RESID 12 (L): CB 45.030 45.030 43.087 1.943 RESID 12 (L): H 8.250 8.250 8.028 0.222 RESID 13 (M): N 121.493 121.493 119.519 1.974 RESID 13 (M): HA 4.038 4.038 4.375 -0.337 RESID 13 (M): CA 54.449 54.449 55.849 -1.400 RESID 13 (M): CB 35.015 35.015 33.006 2.009 RESID 13 (M): H 8.955 8.955 8.266 0.689 RESID 14 (D): N 127.113 127.113 122.635 4.478 RESID 14 (D): HA 4.100 4.100 5.145 -1.045 RESID 14 (D): CA 52.456 52.456 53.443 -0.987 RESID 14 (D): CB 42.510 42.510 40.389 2.121 RESID 14 (D): H 8.514 8.514 8.577 -0.063 RESID 15 (P): HA 3.853 3.853 4.218 -0.365 RESID 15 (P): CA 66.654 66.654 66.706 -0.051 RESID 15 (P): CB 31.651 31.651 32.205 -0.554 RESID 16 (H): N 115.776 115.776 116.421 -0.645 RESID 16 (H): HA 4.278 4.278 4.433 -0.155 RESID 16 (H): CA 58.918 58.918 60.073 -1.155 RESID 16 (H): CB 29.208 29.208 29.701 -0.492 RESID 16 (H): H 8.591 8.591 8.406 0.185 RESID 17 (I): N 122.675 122.675 119.033 3.642 RESID 17 (I): HA 3.484 3.484 3.663 -0.179 RESID 17 (I): CA 63.226 63.226 64.532 -1.306 RESID 17 (I): CB 36.097 36.097 36.994 -0.897 RESID 17 (I): H 7.558 7.558 8.125 -0.567 RESID 18 (F): N 120.513 120.513 121.332 -0.819 RESID 18 (F): HA 4.003 4.003 4.293 -0.290 RESID 18 (F): CA 62.804 62.804 62.151 0.653 RESID 18 (F): CB 39.640 39.640 39.404 0.236 RESID 18 (F): H 7.831 7.831 8.865 -1.034 RESID 19 (T): N 114.555 114.555 114.177 0.378 RESID 19 (T): HA 3.657 3.657 4.235 -0.578 RESID 19 (T): CA 66.485 66.485 65.941 0.544 RESID 19 (T): CB 68.345 68.345 68.162 0.183 RESID 19 (T): H 9.036 9.036 8.592 0.444 RESID 20 (S): N 113.030 113.030 117.549 -4.519 RESID 20 (S): HA 4.062 4.062 4.004 0.058 RESID 20 (S): CA 60.610 60.610 61.287 -0.677 RESID 20 (S): CB 63.843 63.843 62.367 1.476 RESID 20 (S): H 7.809 7.809 8.257 -0.448 RESID 21 (N): N 115.629 115.629 121.003 -5.374 RESID 21 (N): HA 4.411 4.411 4.045 0.366 RESID 21 (N): CA 56.989 56.989 56.029 0.960 RESID 21 (N): CB 41.580 41.580 38.028 3.552 RESID 21 (N): H 7.362 7.362 7.482 -0.120 RESID 22 (F): N 117.773 117.773 114.118 3.655 RESID 22 (F): HA 4.273 4.273 4.629 -0.356 RESID 22 (F): CA 56.460 56.460 57.286 -0.826 RESID 22 (F): CB 37.830 37.830 37.853 -0.023 RESID 22 (F): H 8.296 8.296 7.577 0.719 RESID 23 (N): N 115.026 115.026 121.315 -6.289 RESID 23 (N): HA 4.529 4.529 4.513 0.016 RESID 23 (N): CA 53.642 53.642 53.050 0.592 RESID 23 (N): CB 36.623 36.623 37.270 -0.647 RESID 23 (N): H 6.097 6.097 7.704 -1.607 RESID 24 (N): N 122.900 122.900 119.631 3.269 RESID 24 (N): HA 4.433 4.433 4.512 -0.079 RESID 24 (N): CA 53.273 53.273 55.280 -2.007 RESID 24 (N): CB 37.892 37.892 37.419 0.473 RESID 24 (N): H 7.083 7.083 8.621 -1.538 RESID 25 (G): N 105.587 105.587 108.937 -3.350 RESID 25 (G): CA 44.865 44.865 44.886 -0.021 RESID 25 (G): H 8.520 8.520 8.441 0.079 RESID 26 (I): N 120.182 120.182 119.815 0.367 RESID 26 (I): HA 4.174 4.174 4.325 -0.151 RESID 26 (I): CA 60.443 60.443 58.796 1.647 RESID 26 (I): CB 40.515 40.515 41.160 -0.645 RESID 26 (I): H 6.944 6.944 7.592 -0.648 RESID 27 (G): N 111.665 111.665 107.722 3.943 RESID 27 (G): CA 45.319 45.319 45.249 0.070 RESID 27 (G): H 8.457 8.457 8.528 -0.071 RESID 28 (R): N 117.565 117.565 122.138 -4.573 RESID 28 (R): CA 53.565 53.565 55.834 -2.269 RESID 28 (R): H 6.741 6.741 7.907 -1.166 RESID 29 (H): CA 58.003 58.003 54.480 3.523 RESID 29 (H): CB 29.044 29.044 27.166 1.878 RESID 29 (H): H 8.636 8.636 8.869 -0.233 RESID 30 (K): N 119.344 119.344 123.512 -4.168 RESID 30 (K): HA 4.421 4.421 3.858 0.563 RESID 30 (K): CA 56.864 56.864 55.100 1.764 RESID 30 (K): CB 35.191 35.191 30.457 4.734 RESID 30 (K): H 7.870 7.870 7.745 0.125 RESID 31 (T): N 118.233 118.233 113.529 4.704 RESID 31 (T): HA 4.125 4.125 3.807 0.318 RESID 31 (T): CA 63.175 63.175 63.299 -0.124 RESID 31 (T): H 8.436 8.436 7.444 0.992 RESID 32 (Y): N 124.026 124.026 127.570 -3.544 RESID 32 (Y): HA 4.936 4.936 5.015 -0.079 RESID 32 (Y): CA 57.501 57.501 57.236 0.265 RESID 32 (Y): CB 44.404 44.404 41.812 2.592 RESID 32 (Y): H 8.244 8.244 8.974 -0.730 RESID 33 (L): N 125.428 125.428 125.442 -0.014 RESID 33 (L): HA 5.079 5.079 5.214 -0.135 RESID 33 (L): CA 54.838 54.838 53.150 1.688 RESID 33 (L): CB 46.984 46.984 44.981 2.003 RESID 33 (L): H 9.232 9.232 8.440 0.792 RESID 34 (C): N 125.975 125.975 126.441 -0.466 RESID 34 (C): HA 5.006 5.006 4.959 0.047 RESID 34 (C): CA 57.145 57.145 56.805 0.340 RESID 34 (C): CB 28.302 28.302 27.110 1.192 RESID 34 (C): H 9.640 9.640 8.859 0.781 RESID 35 (Y): N 121.183 121.183 122.675 -1.492 RESID 35 (Y): HA 6.488 6.488 5.685 0.803 RESID 35 (Y): CA 54.782 54.782 54.827 -0.045 RESID 35 (Y): CB 43.090 43.090 40.869 2.221 RESID 35 (Y): H 9.094 9.094 8.826 0.268 RESID 36 (E): N 115.538 115.538 121.932 -6.394 RESID 36 (E): HA 5.435 5.435 5.031 0.404 RESID 36 (E): CA 55.391 55.391 55.046 0.345 RESID 36 (E): CB 34.544 34.544 34.808 -0.264 RESID 36 (E): H 8.977 8.977 8.621 0.356 RESID 37 (V): N 121.600 121.600 125.638 -4.038 RESID 37 (V): HA 5.159 5.159 4.485 0.674 RESID 37 (V): CA 62.048 62.048 61.477 0.571 RESID 37 (V): CB 35.070 35.070 33.008 2.062 RESID 37 (V): H 9.271 9.271 8.971 0.300 RESID 38 (E): N 125.227 125.227 126.798 -1.571 RESID 38 (E): HA 5.218 5.218 4.987 0.231 RESID 38 (E): CA 54.252 54.252 55.218 -0.966 RESID 38 (E): CB 34.927 34.927 33.130 1.797 RESID 38 (E): H 9.114 9.114 8.747 0.367 RESID 39 (R): N 124.872 124.872 125.279 -0.407 RESID 39 (R): HA 5.365 5.365 3.920 1.445 RESID 39 (R): CA 55.247 55.247 55.797 -0.550 RESID 39 (R): CB 32.565 32.565 31.738 0.827 RESID 39 (R): H 9.215 9.215 8.285 0.930 RESID 40 (L): N 126.510 126.510 125.188 1.322 RESID 40 (L): HA 4.753 4.753 4.424 0.329 RESID 40 (L): CA 54.323 54.323 54.484 -0.161 RESID 40 (L): CB 40.843 40.843 44.263 -3.420 RESID 40 (L): H 8.659 8.659 7.675 0.984 RESID 41 (D): N 124.410 124.410 122.892 1.518 RESID 41 (D): HA 4.793 4.793 4.781 0.012 RESID 41 (D): CA 53.218 53.218 53.682 -0.464 RESID 41 (D): CB 41.733 41.733 42.627 -0.894 RESID 41 (D): H 8.575 8.575 8.224 0.351 RESID 42 (N): N 123.319 123.319 122.154 1.165 RESID 42 (N): HA 4.420 4.420 4.346 0.074 RESID 42 (N): CA 54.173 54.173 53.566 0.606 RESID 42 (N): CB 37.847 37.847 38.119 -0.272 RESID 42 (N): H 9.048 9.048 8.943 0.105 RESID 43 (G): N 106.044 106.044 102.779 3.265 RESID 43 (G): CA 45.394 45.394 46.146 -0.752 RESID 43 (G): H 8.548 8.548 8.341 0.207 RESID 44 (T): N 115.893 115.893 120.762 -4.869 RESID 44 (T): HA 4.524 4.524 4.238 0.286 RESID 44 (T): CA 61.285 61.285 63.120 -1.835 RESID 44 (T): CB 70.572 70.572 68.515 2.057 RESID 44 (T): H 7.833 7.833 7.770 0.063 RESID 45 (S): N 119.589 119.589 122.405 -2.816 RESID 45 (S): HA 4.804 4.804 4.502 0.302 RESID 45 (S): CA 58.080 58.080 59.189 -1.109 RESID 45 (S): CB 64.265 64.265 64.018 0.247 RESID 45 (S): H 8.590 8.590 8.303 0.287 RESID 46 (V): N 125.827 125.827 125.657 0.170 RESID 46 (V): HA 4.293 4.293 4.309 -0.016 RESID 46 (V): CA 61.843 61.843 60.948 0.895 RESID 46 (V): CB 33.517 33.517 32.741 0.776 RESID 46 (V): H 9.034 9.034 8.826 0.208 RESID 47 (K): N 126.528 126.528 125.365 1.163 RESID 47 (K): HA 4.285 4.285 4.369 -0.084 RESID 47 (K): CA 57.665 57.665 56.083 1.582 RESID 47 (K): CB 32.792 32.792 32.923 -0.131 RESID 47 (K): H 8.738 8.738 8.260 0.478 RESID 48 (M): N 122.645 122.645 124.341 -1.696 RESID 48 (M): HA 5.195 5.195 4.604 0.591 RESID 48 (M): CA 54.747 54.747 56.020 -1.273 RESID 48 (M): CB 32.379 32.379 33.593 -1.214 RESID 48 (M): H 8.334 8.334 8.161 0.173 RESID 49 (D): N 123.713 123.713 120.430 3.283 RESID 49 (D): HA 4.424 4.424 4.437 -0.013 RESID 49 (D): CA 56.610 56.610 56.299 0.311 RESID 49 (D): CB 41.034 41.034 40.738 0.296 RESID 49 (D): H 8.575 8.575 8.715 -0.140 RESID 50 (Q): N 117.540 117.540 120.026 -2.486 RESID 50 (Q): H 9.110 9.110 8.282 0.828 RESID 51 (H): HA 5.151 5.151 4.827 0.324 RESID 51 (H): CA 54.834 54.834 56.547 -1.713 RESID 51 (H): H 8.031 8.031 8.080 -0.049 RESID 52 (R): N 117.888 117.888 120.570 -2.682 RESID 52 (R): HA 5.237 5.237 4.863 0.374 RESID 52 (R): CA 55.055 55.055 55.034 0.021 RESID 52 (R): CB 33.054 33.054 31.179 1.875 RESID 52 (R): H 7.685 7.685 7.586 0.099 RESID 53 (G): N 108.573 108.573 110.148 -1.575 RESID 53 (G): CA 45.708 45.708 44.356 1.352 RESID 53 (G): H 7.529 7.529 7.508 0.021 RESID 54 (F): N 113.146 113.146 116.618 -3.472 RESID 54 (F): HA 5.995 5.995 5.668 0.327 RESID 54 (F): CA 55.856 55.856 55.123 0.733 RESID 54 (F): CB 44.363 44.363 41.766 2.597 RESID 54 (F): H 8.287 8.287 7.712 0.575 RESID 55 (L): N 119.389 119.389 120.282 -0.893 RESID 55 (L): HA 4.695 4.695 4.234 0.461 RESID 55 (L): CA 53.712 53.712 52.625 1.087 RESID 55 (L): CB 46.628 46.628 45.222 1.406 RESID 55 (L): H 9.452 9.452 8.422 1.030 RESID 56 (H): N 114.176 114.176 114.384 -0.208 RESID 56 (H): HA 5.439 5.439 5.308 0.131 RESID 56 (H): CA 53.465 53.465 53.376 0.089 RESID 56 (H): CB 31.467 31.467 33.094 -1.627 RESID 56 (H): H 7.709 7.709 7.515 0.194 RESID 57 (N): N 116.522 116.522 120.184 -3.662 RESID 57 (N): HA 4.415 4.415 4.753 -0.338 RESID 57 (N): CA 54.184 54.184 53.861 0.323 RESID 57 (N): CB 38.662 38.662 39.710 -1.048 RESID 57 (N): H 8.684 8.684 8.102 0.582 RESID 58 (Q): N 122.850 122.850 122.138 0.712 RESID 58 (Q): HA 4.389 4.389 4.118 0.271 RESID 58 (Q): CA 54.853 54.853 57.224 -2.372 RESID 58 (Q): CB 30.382 30.382 28.473 1.909 RESID 58 (Q): H 9.099 9.099 8.316 0.783 RESID 59 (A): HA 4.300 4.300 4.489 -0.189 RESID 59 (A): CA 52.504 52.504 51.889 0.615 RESID 59 (A): CB 19.421 19.421 19.460 -0.039 RESID 60 (K): N 119.998 119.998 119.205 0.793 RESID 60 (K): HA 3.776 3.776 3.631 0.145 RESID 60 (K): CA 56.301 56.301 58.494 -2.193 RESID 60 (K): CB 32.816 32.816 31.610 1.206 RESID 60 (K): H 8.344 8.344 8.884 -0.540 RESID 61 (N): N 119.688 119.688 116.755 2.933 RESID 61 (N): HA 4.455 4.455 4.532 -0.077 RESID 61 (N): CA 52.904 52.904 53.778 -0.874 RESID 61 (N): CB 38.537 38.537 37.981 0.556 RESID 61 (N): H 8.643 8.643 8.328 0.315 RESID 62 (L): N 124.761 124.761 116.286 8.475 RESID 62 (L): HA 3.934 3.934 4.267 -0.333 RESID 62 (L): CA 57.245 57.245 57.206 0.038 RESID 62 (L): CB 40.943 40.943 41.080 -0.137 RESID 62 (L): H 8.873 8.873 8.104 0.769 RESID 63 (L): N 120.312 120.312 119.136 1.176 RESID 63 (L): HA 4.199 4.199 4.179 0.020 RESID 63 (L): CA 57.077 57.077 57.683 -0.606 RESID 63 (L): CB 41.257 41.257 41.487 -0.230 RESID 63 (L): H 8.145 8.145 7.585 0.560 RESID 64 (C): N 113.898 113.898 114.407 -0.509 RESID 64 (C): HA 4.171 4.171 4.621 -0.450 RESID 64 (C): CA 57.784 57.784 59.341 -1.557 RESID 64 (C): CB 28.718 28.718 29.905 -1.187 RESID 64 (C): H 7.376 7.376 7.937 -0.561 RESID 65 (G): N 108.894 108.894 109.223 -0.329 RESID 65 (G): CA 45.983 45.983 45.783 0.200 RESID 65 (G): H 7.789 7.789 8.456 -0.667 RESID 66 (F): N 118.711 118.711 118.589 0.122 RESID 66 (F): HA 3.917 3.917 4.395 -0.478 RESID 66 (F): CA 55.940 55.940 58.384 -2.444 RESID 66 (F): CB 40.268 40.268 39.257 1.011 RESID 66 (F): H 7.699 7.699 7.591 0.108 RESID 67 (Y): N 124.623 124.623 114.185 10.438 RESID 67 (Y): HA 4.300 4.300 4.803 -0.503 RESID 67 (Y): CA 58.764 58.764 56.431 2.333 RESID 67 (Y): CB 38.153 38.153 39.554 -1.401 RESID 67 (Y): H 8.568 8.568 7.110 1.458 RESID 69 (R): N 121.427 121.427 121.404 0.023 RESID 69 (R): CA 57.057 57.057 54.267 2.790 RESID 69 (R): CB 32.296 32.296 30.939 1.357 RESID 69 (R): H 8.313 8.313 8.019 0.294 RESID 70 (H): N 128.351 128.351 119.569 8.782 RESID 70 (H): HA 4.782 4.782 4.663 0.119 RESID 70 (H): CA 56.716 56.716 57.680 -0.964 RESID 70 (H): CB 31.776 31.776 31.146 0.630 RESID 70 (H): H 9.182 9.182 8.778 0.404 RESID 71 (A): N 125.649 125.649 126.532 -0.883 RESID 71 (A): HA 3.357 3.357 3.997 -0.640 RESID 71 (A): CA 55.782 55.782 55.385 0.397 RESID 71 (A): CB 18.010 18.010 18.872 -0.862 RESID 71 (A): H 8.968 8.968 9.167 -0.199 RESID 72 (E): N 119.941 119.941 118.340 1.601 RESID 72 (E): HA 2.977 2.977 3.843 -0.866 RESID 72 (E): CA 60.956 60.956 59.165 1.791 RESID 72 (E): CB 28.006 28.006 29.308 -1.302 RESID 72 (E): H 12.692 12.692 8.527 4.165 RESID 73 (L): N 114.882 114.882 120.578 -5.696 RESID 73 (L): HA 3.585 3.585 4.015 -0.430 RESID 73 (L): CA 56.661 56.661 58.112 -1.451 RESID 73 (L): CB 39.245 39.245 41.620 -2.375 RESID 73 (L): H 6.637 6.637 8.015 -1.378 RESID 74 (R): N 117.799 117.799 117.871 -0.072 RESID 74 (R): CA 59.042 59.042 58.877 0.165 RESID 74 (R): CB 29.175 29.175 29.819 -0.644 RESID 74 (R): H 7.556 7.556 7.750 -0.194 RESID 75 (F): N 119.783 119.783 119.311 0.472 RESID 75 (F): HA 3.561 3.561 4.342 -0.781 RESID 75 (F): CA 61.674 61.674 59.675 1.999 RESID 75 (F): CB 38.038 38.038 39.374 -1.336 RESID 75 (F): H 8.233 8.233 7.628 0.605 RESID 76 (L): N 119.526 119.526 120.666 -1.140 RESID 76 (L): HA 3.558 3.558 3.568 -0.010 RESID 76 (L): CA 58.039 58.039 57.412 0.627 RESID 76 (L): CB 39.016 39.016 41.889 -2.873 RESID 76 (L): H 7.629 7.629 8.286 -0.657 RESID 77 (D): N 118.215 118.215 117.380 0.835 RESID 77 (D): HA 4.158 4.158 4.499 -0.341 RESID 77 (D): CA 56.400 56.400 56.502 -0.102 RESID 77 (D): CB 40.368 40.368 41.180 -0.812 RESID 77 (D): H 8.190 8.190 7.803 0.387 RESID 78 (L): N 117.496 117.496 119.029 -1.533 RESID 78 (L): HA 4.290 4.290 4.205 0.085 RESID 78 (L): CA 54.985 54.985 56.968 -1.983 RESID 78 (L): CB 42.401 42.401 42.293 0.108 RESID 78 (L): H 7.252 7.252 7.424 -0.172 RESID 79 (V): N 120.915 120.915 122.237 -1.322 RESID 79 (V): HA 3.223 3.223 3.514 -0.291 RESID 79 (V): CA 68.528 68.528 68.227 0.301 RESID 79 (V): CB 29.120 29.120 28.490 0.630 RESID 79 (V): H 7.179 7.179 7.426 -0.247 RESID 80 (P): HA 3.975 3.975 4.225 -0.250 RESID 80 (P): CA 66.787 66.787 65.712 1.075 RESID 80 (P): CB 29.808 29.808 30.972 -1.164 RESID 81 (S): N 112.727 112.727 112.566 0.161 RESID 81 (S): HA 4.314 4.314 4.250 0.064 RESID 81 (S): CA 60.618 60.618 60.720 -0.102 RESID 81 (S): CB 63.450 63.450 63.606 -0.156 RESID 81 (S): H 7.828 7.828 7.846 -0.018 RESID 82 (L): N 120.918 120.918 119.519 1.399 RESID 82 (L): HA 3.874 3.874 4.348 -0.474 RESID 82 (L): CA 55.492 55.492 55.769 -0.277 RESID 82 (L): CB 40.211 40.211 42.540 -2.329 RESID 82 (L): H 7.912 7.912 7.949 -0.037 RESID 83 (Q): N 111.397 111.397 113.494 -2.097 RESID 83 (Q): HA 3.808 3.808 3.895 -0.087 RESID 83 (Q): CA 56.166 56.166 55.715 0.451 RESID 83 (Q): CB 26.668 26.668 26.020 0.648 RESID 83 (Q): H 7.458 7.458 7.590 -0.132 RESID 84 (L): N 118.520 118.520 119.478 -0.958 RESID 84 (L): HA 3.719 3.719 4.039 -0.320 RESID 84 (L): CA 54.742 54.742 55.632 -0.890 RESID 84 (L): CB 39.245 39.245 41.444 -2.199 RESID 84 (L): H 8.736 8.736 8.167 0.569 RESID 85 (D): N 126.187 126.187 123.186 3.001 RESID 85 (D): HA 4.883 4.883 4.552 0.331 RESID 85 (D): CA 51.346 51.346 53.358 -2.012 RESID 85 (D): CB 42.948 42.948 40.542 2.406 RESID 85 (D): H 8.415 8.415 8.485 -0.070 RESID 86 (P): HA 3.928 3.928 3.863 0.065 RESID 86 (P): CA 63.638 63.638 64.035 -0.397 RESID 86 (P): CB 31.286 31.286 31.688 -0.402 RESID 87 (A): N 121.030 121.030 121.082 -0.052 RESID 87 (A): HA 4.418 4.418 4.044 0.374 RESID 87 (A): CA 52.172 52.172 53.850 -1.678 RESID 87 (A): CB 19.348 19.348 18.581 0.767 RESID 87 (A): H 8.504 8.504 8.132 0.372 RESID 88 (Q): N 119.601 119.601 117.185 2.416 RESID 88 (Q): HA 4.522 4.522 4.259 0.263 RESID 88 (Q): CA 53.434 53.434 55.857 -2.423 RESID 88 (Q): CB 30.049 30.049 29.059 0.990 RESID 88 (Q): H 8.125 8.125 8.130 -0.005 RESID 89 (I): N 118.195 118.195 117.844 0.351 RESID 89 (I): HA 4.969 4.969 4.355 0.614 RESID 89 (I): CA 59.541 59.541 59.230 0.311 RESID 89 (I): CB 39.252 39.252 38.089 1.163 RESID 89 (I): H 8.099 8.099 8.278 -0.179 RESID 90 (Y): N 122.421 122.421 122.563 -0.142 RESID 90 (Y): HA 5.361 5.361 4.932 0.429 RESID 90 (Y): CA 56.040 56.040 57.208 -1.168 RESID 90 (Y): CB 42.826 42.826 43.711 -0.885 RESID 90 (Y): H 8.892 8.892 8.065 0.827 RESID 91 (R): N 121.043 121.043 120.444 0.599 RESID 91 (R): HA 5.243 5.243 4.865 0.378 RESID 91 (R): CA 54.535 54.535 56.312 -1.777 RESID 91 (R): CB 33.132 33.132 33.585 -0.453 RESID 91 (R): H 9.327 9.327 8.629 0.698 RESID 92 (V): N 132.287 132.287 129.489 2.798 RESID 92 (V): HA 4.924 4.924 4.861 0.063 RESID 92 (V): CA 60.905 60.905 61.727 -0.822 RESID 92 (V): CB 32.853 32.853 33.227 -0.374 RESID 92 (V): H 9.668 9.668 8.427 1.241 RESID 93 (T): N 124.468 124.468 125.151 -0.683 RESID 93 (T): HA 5.264 5.264 4.601 0.663 RESID 93 (T): CA 61.616 61.616 62.595 -0.979 RESID 93 (T): CB 70.082 70.082 69.725 0.357 RESID 93 (T): H 9.381 9.381 9.328 0.053 RESID 94 (W): N 124.491 124.491 127.724 -3.233 RESID 94 (W): HA 5.666 5.666 4.967 0.699 RESID 94 (W): CA 52.205 52.205 55.072 -2.867 RESID 94 (W): CB 33.668 33.668 31.254 2.414 RESID 94 (W): H 9.071 9.071 9.180 -0.109 RESID 95 (F): N 122.179 122.179 122.812 -0.633 RESID 95 (F): HA 5.670 5.670 4.996 0.674 RESID 95 (F): CA 56.774 56.774 57.202 -0.428 RESID 95 (F): CB 39.449 39.449 40.566 -1.117 RESID 95 (F): H 9.578 9.578 8.408 1.170 RESID 96 (I): N 125.072 125.072 122.214 2.858 RESID 96 (I): HA 5.973 5.973 5.381 0.592 RESID 96 (I): CA 58.427 58.427 59.649 -1.222 RESID 96 (I): CB 45.073 45.073 40.731 4.342 RESID 96 (I): H 9.816 9.816 8.870 0.946 RESID 97 (S): N 124.020 124.020 118.565 5.455 RESID 97 (S): HA 3.623 3.623 4.849 -1.226 RESID 97 (S): CA 61.750 61.750 59.966 1.784 RESID 97 (S): CB 63.711 63.711 64.211 -0.500 RESID 97 (S): H 9.156 9.156 8.414 0.742 RESID 98 (W): N 114.829 114.829 121.846 -7.017 RESID 98 (W): HA 5.339 5.339 5.212 0.127 RESID 98 (W): CA 54.671 54.671 57.182 -2.511 RESID 98 (W): CB 34.751 34.751 31.345 3.406 RESID 98 (W): H 6.619 6.619 7.849 -1.230 RESID 99 (S): N 115.444 115.444 119.907 -4.463 RESID 99 (S): CA 58.045 58.045 57.379 0.666 RESID 99 (S): CB 61.927 61.927 64.098 -2.171 RESID 99 (S): H 8.590 8.590 8.282 0.308 RESID 100 (P): CA 61.925 61.925 62.725 -0.800 RESID 100 (P): CB 34.796 34.796 33.229 1.567 RESID 101 (C): N 121.768 121.768 116.015 5.753 RESID 101 (C): CA 58.659 58.659 56.278 2.381 RESID 101 (C): CB 30.189 30.189 29.087 1.102 RESID 101 (C): H 8.686 8.686 8.136 0.550 RESID 102 (F): N 115.031 115.031 122.099 -7.068 RESID 102 (F): CA 58.960 58.960 58.483 0.477 RESID 102 (F): CB 40.157 40.157 39.425 0.732 RESID 102 (F): H 9.318 9.318 8.679 0.639 RESID 103 (S): N 119.552 119.552 122.479 -2.927 RESID 103 (S): HA 3.713 3.713 4.179 -0.466 RESID 103 (S): CA 63.368 63.368 60.990 2.378 RESID 103 (S): CB 60.539 60.539 63.395 -2.856 RESID 103 (S): H 10.858 10.858 9.075 1.783 RESID 104 (W): N 117.909 117.909 121.365 -3.456 RESID 104 (W): HA 3.776 3.776 4.754 -0.978 RESID 104 (W): CA 59.214 59.214 57.966 1.248 RESID 104 (W): CB 27.886 27.886 28.943 -1.057 RESID 104 (W): H 7.880 7.880 8.230 -0.350 RESID 105 (G): N 106.359 106.359 108.754 -2.395 RESID 105 (G): CA 46.081 46.081 47.014 -0.933 RESID 105 (G): H 7.468 7.468 9.008 -1.540 RESID 106 (C): N 120.359 120.359 120.795 -0.436 RESID 106 (C): HA 3.859 3.859 4.379 -0.520 RESID 106 (C): CA 67.102 67.102 63.160 3.942 RESID 106 (C): CB 28.718 28.718 26.376 2.342 RESID 106 (C): H 7.366 7.366 7.902 -0.536 RESID 107 (A): N 119.725 119.725 122.138 -2.413 RESID 107 (A): HA 3.865 3.865 4.099 -0.234 RESID 107 (A): CA 56.934 56.934 54.872 2.062 RESID 107 (A): CB 18.443 18.443 18.327 0.116 RESID 107 (A): H 8.719 8.719 8.655 0.064 RESID 108 (G): N 103.829 103.829 106.982 -3.153 RESID 108 (G): CA 46.894 46.894 47.160 -0.266 RESID 108 (G): H 8.555 8.555 8.386 0.169 RESID 109 (E): N 123.162 123.162 122.220 0.942 RESID 109 (E): HA 4.266 4.266 4.111 0.155 RESID 109 (E): CA 59.292 59.292 59.410 -0.118 RESID 109 (E): CB 30.382 30.382 29.311 1.071 RESID 109 (E): H 8.023 8.023 7.806 0.217 RESID 110 (V): N 121.866 121.866 119.994 1.872 RESID 110 (V): HA 3.699 3.699 3.777 -0.078 RESID 110 (V): CA 67.043 67.043 66.169 0.874 RESID 110 (V): CB 31.006 31.006 31.293 -0.287 RESID 110 (V): H 8.942 8.942 7.818 1.124 RESID 111 (R): N 120.587 120.587 120.897 -0.310 RESID 111 (R): HA 3.786 3.786 3.839 -0.053 RESID 111 (R): CA 60.081 60.081 59.671 0.410 RESID 111 (R): CB 29.175 29.175 29.904 -0.729 RESID 111 (R): H 8.653 8.653 8.531 0.122 RESID 112 (A): N 120.687 120.687 120.828 -0.141 RESID 112 (A): HA 4.134 4.134 4.178 -0.044 RESID 112 (A): CA 55.418 55.418 54.998 0.420 RESID 112 (A): CB 17.991 17.991 18.063 -0.072 RESID 112 (A): H 7.875 7.875 8.594 -0.719 RESID 113 (F): N 118.950 118.950 119.483 -0.533 RESID 113 (F): HA 4.337 4.337 4.383 -0.046 RESID 113 (F): CA 61.376 61.376 61.376 0.000 RESID 113 (F): CB 39.387 39.387 39.524 -0.137 RESID 113 (F): H 8.139 8.139 7.648 0.491 RESID 114 (L): N 120.595 120.595 120.619 -0.024 RESID 114 (L): HA 3.800 3.800 3.837 -0.037 RESID 114 (L): CA 57.133 57.133 58.013 -0.880 RESID 114 (L): CB 40.909 40.909 42.244 -1.335 RESID 114 (L): H 8.639 8.639 8.333 0.306 RESID 115 (Q): N 117.666 117.666 114.964 2.702 RESID 115 (Q): HA 4.023 4.023 4.029 -0.006 RESID 115 (Q): CA 58.386 58.386 58.020 0.366 RESID 115 (Q): CB 28.538 28.538 28.425 0.113 RESID 115 (Q): H 8.167 8.167 8.283 -0.116 RESID 116 (E): N 115.380 115.380 118.724 -3.344 RESID 116 (E): HA 4.322 4.322 4.279 0.043 RESID 116 (E): CA 57.062 57.062 56.464 0.598 RESID 116 (E): CB 30.715 30.715 30.706 0.009 RESID 116 (E): H 7.448 7.448 7.820 -0.372 RESID 117 (N): N 119.831 119.831 116.418 3.413 RESID 117 (N): HA 5.065 5.065 4.758 0.307 RESID 117 (N): CA 52.185 52.185 52.508 -0.323 RESID 117 (N): CB 38.246 38.246 38.640 -0.394 RESID 117 (N): H 7.632 7.632 7.968 -0.336 RESID 118 (T): N 111.041 111.041 115.541 -4.500 RESID 118 (T): HA 4.317 4.317 4.030 0.287 RESID 118 (T): CA 64.081 64.081 63.307 0.774 RESID 118 (T): CB 68.767 68.767 68.963 -0.196 RESID 118 (T): H 8.054 8.054 7.659 0.395 RESID 119 (H): N 120.403 120.403 114.963 5.440 RESID 119 (H): HA 4.289 4.289 4.597 -0.308 RESID 119 (H): CA 56.601 56.601 55.772 0.829 RESID 119 (H): CB 30.320 30.320 29.483 0.837 RESID 119 (H): H 9.248 9.248 8.078 1.170 RESID 120 (V): N 120.001 120.001 117.339 2.662 RESID 120 (V): HA 4.526 4.526 4.377 0.149 RESID 120 (V): CA 61.890 61.890 58.898 2.992 RESID 120 (V): CB 32.995 32.995 34.532 -1.537 RESID 120 (V): H 7.379 7.379 7.485 -0.106 RESID 121 (R): N 125.312 125.312 126.494 -1.182 RESID 121 (R): HA 4.810 4.810 4.429 0.381 RESID 121 (R): CA 53.067 53.067 53.998 -0.931 RESID 121 (R): CB 30.580 30.580 29.829 0.751 RESID 121 (R): H 8.775 8.775 8.155 0.620 RESID 122 (L): N 125.483 125.483 127.904 -2.421 RESID 122 (L): HA 5.160 5.160 4.602 0.558 RESID 122 (L): CA 53.301 53.301 53.598 -0.297 RESID 122 (L): CB 46.672 46.672 42.782 3.890 RESID 122 (L): H 9.345 9.345 8.546 0.799 RESID 123 (R): N 127.748 127.748 126.987 0.761 RESID 123 (R): HA 4.736 4.736 4.380 0.356 RESID 123 (R): CA 54.167 54.167 54.755 -0.588 RESID 123 (R): CB 32.812 32.812 32.411 0.401 RESID 123 (R): H 9.053 9.053 8.154 0.899 RESID 124 (I): N 123.665 123.665 123.985 -0.320 RESID 124 (I): HA 4.442 4.442 4.108 0.334 RESID 124 (I): CA 60.759 60.759 60.584 0.175 RESID 124 (I): CB 41.893 41.893 41.098 0.795 RESID 124 (I): H 9.019 9.019 8.537 0.482 RESID 125 (F): N 126.320 126.320 126.235 0.085 RESID 125 (F): HA 5.165 5.165 5.432 -0.267 RESID 125 (F): CA 55.914 55.914 55.577 0.337 RESID 125 (F): CB 40.819 40.819 40.423 0.396 RESID 125 (F): H 9.359 9.359 8.060 1.299 RESID 126 (A): N 124.526 124.526 127.389 -2.863 RESID 126 (A): HA 5.816 5.816 4.960 0.856 RESID 126 (A): CA 48.870 48.870 50.951 -2.081 RESID 126 (A): CB 20.334 20.334 19.431 0.903 RESID 126 (A): H 9.091 9.091 8.534 0.557 RESID 127 (A): N 126.272 126.272 128.274 -2.002 RESID 127 (A): HA 4.751 4.751 4.482 0.269 RESID 127 (A): CA 55.468 55.468 53.503 1.965 RESID 127 (A): CB 19.605 19.605 19.819 -0.214 RESID 127 (A): H 9.049 9.049 9.076 -0.027 RESID 128 (R): N 108.570 108.570 117.965 -9.395 RESID 128 (R): CA 54.414 54.414 54.592 -0.177 RESID 128 (R): CB 37.206 37.206 33.471 3.736 RESID 128 (R): H 6.741 6.741 7.853 -1.112 RESID 129 (I): N 121.285 121.285 123.009 -1.724 RESID 129 (I): HA 4.291 4.291 4.074 0.217 RESID 129 (I): CA 60.867 60.867 60.580 0.287 RESID 129 (I): CB 38.829 38.829 37.909 0.920 RESID 129 (I): H 8.340 8.340 8.167 0.173 RESID 130 (Y): N 130.143 130.143 126.713 3.430 RESID 130 (Y): HA 5.335 5.335 4.403 0.932 RESID 130 (Y): CA 56.926 56.926 57.752 -0.827 RESID 130 (Y): CB 38.163 38.163 40.328 -2.165 RESID 130 (Y): H 8.870 8.870 8.319 0.551 RESID 131 (D): N 123.662 123.662 122.972 0.690 RESID 131 (D): HA 3.667 3.667 5.029 -1.362 RESID 131 (D): CA 54.713 54.713 53.954 0.759 RESID 131 (D): CB 38.901 38.901 42.716 -3.815 RESID 131 (D): H 8.123 8.123 8.239 -0.116 RESID 132 (Y): N 116.852 116.852 119.846 -2.994 RESID 132 (Y): HA 3.915 3.915 4.836 -0.921 RESID 132 (Y): CA 59.468 59.468 59.585 -0.117 RESID 132 (Y): CB 39.037 39.037 39.504 -0.467 RESID 132 (Y): H 6.448 6.448 8.755 -2.307 RESID 133 (D): N 116.930 116.930 118.506 -1.576 RESID 133 (D): CA 50.165 50.165 51.784 -1.619 RESID 133 (D): CB 42.782 42.782 42.005 0.777 RESID 133 (D): H 7.005 7.005 8.228 -1.223 RESID 134 (P): HA 4.103 4.103 4.525 -0.422 RESID 134 (P): CA 63.701 63.701 63.583 0.118 RESID 134 (P): CB 32.090 32.090 31.806 0.284 RESID 135 (L): N 120.252 120.252 119.304 0.948 RESID 135 (L): HA 4.698 4.698 3.949 0.749 RESID 135 (L): CA 54.381 54.381 56.134 -1.753 RESID 135 (L): CB 39.744 39.744 41.236 -1.492 RESID 135 (L): H 8.456 8.456 7.901 0.555 RESID 136 (Y): N 117.432 117.432 119.965 -2.533 RESID 136 (Y): HA 4.061 4.061 4.043 0.018 RESID 136 (Y): CA 61.058 61.058 60.749 0.309 RESID 136 (Y): CB 37.580 37.580 38.056 -0.476 RESID 136 (Y): H 8.028 8.028 7.771 0.257 RESID 137 (K): N 122.000 122.000 119.474 2.526 RESID 137 (K): CA 60.299 60.299 59.371 0.928 RESID 137 (K): CB 30.798 30.798 32.110 -1.312 RESID 137 (K): H 7.503 7.503 8.220 -0.717 RESID 138 (E): N 121.833 121.833 119.385 2.448 RESID 138 (E): CA 59.841 59.841 59.099 0.742 RESID 138 (E): CB 27.469 27.469 29.355 -1.886 RESID 138 (E): H 8.752 8.752 8.369 0.383 RESID 139 (A): N 119.592 119.592 121.858 -2.266 RESID 139 (A): HA 3.846 3.846 4.112 -0.266 RESID 139 (A): CA 55.140 55.140 54.820 0.320 RESID 139 (A): CB 20.255 20.255 18.348 1.907 RESID 139 (A): H 7.682 7.682 7.563 0.119 RESID 140 (L): N 116.268 116.268 119.346 -3.078 RESID 140 (L): CA 58.193 58.193 57.366 0.827 RESID 140 (L): CB 41.095 41.095 41.725 -0.630 RESID 140 (L): H 7.175 7.175 7.624 -0.449 RESID 141 (Q): N 117.550 117.550 118.493 -0.943 RESID 141 (Q): HA 3.719 3.719 4.079 -0.360 RESID 141 (Q): CA 59.051 59.051 58.355 0.696 RESID 141 (Q): CB 27.594 27.594 28.532 -0.938 RESID 141 (Q): H 8.322 8.322 7.531 0.791 RESID 142 (M): N 118.520 118.520 119.812 -1.292 RESID 142 (M): HA 4.135 4.135 4.076 0.059 RESID 142 (M): CA 59.051 59.051 58.215 0.836 RESID 142 (M): CB 33.170 33.170 32.577 0.593 RESID 142 (M): H 8.241 8.241 7.816 0.425 RESID 143 (L): N 118.659 118.659 118.954 -0.295 RESID 143 (L): HA 4.292 4.292 4.195 0.097 RESID 143 (L): CA 58.115 58.115 57.045 1.070 RESID 143 (L): CB 41.377 41.377 41.990 -0.613 RESID 143 (L): H 7.932 7.932 8.337 -0.405 RESID 144 (R): N 121.294 121.294 121.465 -0.171 RESID 144 (R): HA 4.426 4.426 3.914 0.512 RESID 144 (R): CA 58.989 58.989 59.250 -0.261 RESID 144 (R): CB 28.108 28.108 29.494 -1.386 RESID 144 (R): H 7.968 7.968 7.620 0.348 RESID 145 (D): N 122.553 122.553 118.679 3.874 RESID 145 (D): HA 4.429 4.429 4.425 0.004 RESID 145 (D): CA 56.578 56.578 55.946 0.632 RESID 145 (D): CB 39.590 39.590 40.611 -1.021 RESID 145 (D): H 8.868 8.868 7.944 0.924 RESID 146 (A): N 120.102 120.102 120.858 -0.756 RESID 146 (A): HA 4.418 4.418 4.316 0.102 RESID 146 (A): CA 52.034 52.034 52.188 -0.154 RESID 146 (A): CB 19.295 19.295 20.093 -0.798 RESID 146 (A): H 7.737 7.737 7.864 -0.127 RESID 147 (G): N 105.039 105.039 106.508 -1.469 RESID 147 (G): CA 44.864 44.864 44.967 -0.103 RESID 147 (G): H 7.966 7.966 7.893 0.073 RESID 148 (A): N 124.181 124.181 124.409 -0.228 RESID 148 (A): HA 4.689 4.689 4.085 0.604 RESID 148 (A): CA 51.459 51.459 52.788 -1.329 RESID 148 (A): CB 18.479 18.479 19.289 -0.810 RESID 148 (A): H 8.051 8.051 7.865 0.186 RESID 149 (Q): N 122.185 122.185 123.365 -1.180 RESID 149 (Q): HA 4.439 4.439 4.422 0.017 RESID 149 (Q): CA 54.955 54.955 54.987 -0.032 RESID 149 (Q): CB 29.421 29.421 29.675 -0.254 RESID 149 (Q): H 7.953 7.953 8.011 -0.058 RESID 150 (V): N 127.399 127.399 127.128 0.271 RESID 150 (V): HA 4.752 4.752 4.580 0.172 RESID 150 (V): CA 61.439 61.439 60.683 0.756 RESID 150 (V): CB 33.178 33.178 31.004 2.174 RESID 150 (V): H 8.658 8.658 8.454 0.204 RESID 151 (S): N 120.616 120.616 122.718 -2.102 RESID 151 (S): HA 5.179 5.179 4.759 0.420 RESID 151 (S): CA 56.981 56.981 56.177 0.804 RESID 151 (S): CB 66.538 66.538 66.181 0.357 RESID 151 (S): H 8.737 8.737 8.414 0.323 RESID 152 (I): N 123.180 123.180 122.578 0.602 RESID 152 (I): HA 5.147 5.147 4.602 0.545 RESID 152 (I): CA 56.518 56.518 60.317 -3.799 RESID 152 (I): CB 37.080 37.080 38.932 -1.852 RESID 152 (I): H 8.672 8.672 8.565 0.107 RESID 153 (M): N 123.477 123.477 126.027 -2.550 RESID 153 (M): HA 3.886 3.886 4.262 -0.376 RESID 153 (M): CA 59.053 59.053 55.831 3.223 RESID 153 (M): CB 34.793 34.793 32.157 2.636 RESID 153 (M): H 8.314 8.314 8.381 -0.067 RESID 154 (T): N 117.621 117.621 111.885 5.736 RESID 154 (T): HA 4.951 4.951 4.728 0.223 RESID 154 (T): CA 60.436 60.436 59.629 0.807 RESID 154 (T): CB 72.370 72.370 72.103 0.267 RESID 154 (T): H 9.630 9.630 7.852 1.778 RESID 155 (Y): N 121.751 121.751 123.903 -2.152 RESID 155 (Y): HA 4.099 4.099 3.892 0.207 RESID 155 (Y): CA 64.439 64.439 62.597 1.841 RESID 155 (Y): CB 39.286 39.286 38.213 1.073 RESID 155 (Y): H 9.769 9.769 9.088 0.681 RESID 156 (D): N 115.555 115.555 116.630 -1.075 RESID 156 (D): HA 4.108 4.108 4.114 -0.006 RESID 156 (D): CA 58.260 58.260 58.310 -0.050 RESID 156 (D): CB 40.618 40.618 40.341 0.277 RESID 156 (D): H 8.230 8.230 8.524 -0.294 RESID 157 (E): N 117.678 117.678 119.444 -1.766 RESID 157 (E): HA 3.870 3.870 4.030 -0.160 RESID 157 (E): CA 60.507 60.507 59.002 1.505 RESID 157 (E): CB 31.048 31.048 29.030 2.018 RESID 157 (E): H 7.470 7.470 7.590 -0.120 RESID 158 (F): N 119.869 119.869 121.250 -1.381 RESID 158 (F): HA 3.829 3.829 3.817 0.012 RESID 158 (F): CA 62.776 62.776 61.635 1.141 RESID 158 (F): CB 39.907 39.907 38.607 1.300 RESID 158 (F): H 8.077 8.077 8.549 -0.472 RESID 159 (K): N 118.859 118.859 118.666 0.193 RESID 159 (K): HA 3.917 3.917 3.538 0.379 RESID 159 (K): CA 59.231 59.231 59.227 0.004 RESID 159 (K): CB 31.963 31.963 31.843 0.120 RESID 159 (K): H 8.273 8.273 7.762 0.511 RESID 160 (H): N 115.889 115.889 118.309 -2.420 RESID 160 (H): HA 4.159 4.159 4.286 -0.127 RESID 160 (H): CA 59.981 59.981 59.515 0.466 RESID 160 (H): CB 27.930 27.930 29.558 -1.628 RESID 160 (H): H 7.695 7.695 7.694 0.001 RESID 161 (C): N 118.188 118.188 118.565 -0.377 RESID 161 (C): HA 3.789 3.789 3.081 0.708 RESID 161 (C): CA 63.794 63.794 62.876 0.918 RESID 161 (C): CB 27.886 27.886 26.231 1.655 RESID 161 (C): H 7.885 7.885 7.768 0.117 RESID 162 (W): N 122.741 122.741 121.611 1.130 RESID 162 (W): HA 3.764 3.764 3.476 0.288 RESID 162 (W): CA 59.717 59.717 59.918 -0.201 RESID 162 (W): CB 28.593 28.593 28.864 -0.271 RESID 162 (W): H 8.040 8.040 8.200 -0.160 RESID 163 (D): N 113.796 113.796 120.460 -6.664 RESID 163 (D): HA 4.126 4.126 4.093 0.033 RESID 163 (D): CA 56.929 56.929 56.773 0.156 RESID 163 (D): CB 40.535 40.535 40.418 0.117 RESID 163 (D): H 8.319 8.319 7.942 0.377 RESID 164 (T): N 112.008 112.008 115.665 -3.657 RESID 164 (T): HA 3.803 3.803 3.888 -0.085 RESID 164 (T): CA 65.164 65.164 66.364 -1.200 RESID 164 (T): CB 70.171 70.171 68.889 1.282 RESID 164 (T): H 7.494 7.494 8.383 -0.889 RESID 165 (F): N 115.079 115.079 116.462 -1.383 RESID 165 (F): HA 4.535 4.535 4.601 -0.066 RESID 165 (F): CA 57.969 57.969 57.307 0.662 RESID 165 (F): CB 40.368 40.368 40.597 -0.229 RESID 165 (F): H 8.235 8.235 7.277 0.958 RESID 166 (V): N 118.432 118.432 119.927 -1.495 RESID 166 (V): HA 4.025 4.025 4.502 -0.477 RESID 166 (V): CA 61.001 61.001 60.400 0.601 RESID 166 (V): CB 31.355 31.355 34.916 -3.561 RESID 166 (V): H 6.838 6.838 7.210 -0.372 RESID 167 (D): N 126.263 126.263 126.903 -0.640 RESID 167 (D): HA 3.848 3.848 4.326 -0.478 RESID 167 (D): CA 51.630 51.630 53.830 -2.200 RESID 167 (D): CB 38.080 38.080 39.389 -1.309 RESID 167 (D): H 8.498 8.498 8.439 0.059 RESID 168 (H): N 119.890 119.890 117.701 2.189 RESID 168 (H): HA 4.346 4.346 4.169 0.177 RESID 168 (H): CA 56.575 56.575 58.135 -1.560 RESID 168 (H): CB 32.462 32.462 29.308 3.154 RESID 168 (H): H 6.977 6.977 7.509 -0.532 RESID 169 (Q): N 119.254 119.254 116.992 2.262 RESID 169 (Q): HA 3.723 3.723 3.947 -0.224 RESID 169 (Q): CA 56.770 56.770 56.129 0.641 RESID 169 (Q): CB 26.521 26.521 27.038 -0.517 RESID 169 (Q): H 9.126 9.126 7.753 1.373 RESID 170 (G): N 111.911 111.911 102.118 9.793 RESID 170 (G): CA 44.824 44.824 45.106 -0.282 RESID 170 (G): H 11.556 11.556 8.656 2.900 RESID 171 (C): N 123.390 123.390 121.046 2.344 RESID 171 (C): HA 4.716 4.716 4.969 -0.253 RESID 171 (C): CA 57.785 57.785 55.730 2.055 RESID 171 (C): CB 27.904 27.904 27.872 0.032 RESID 171 (C): H 8.044 8.044 8.224 -0.180 RESID 172 (P): HA 4.618 4.618 4.561 0.057 RESID 172 (P): CA 61.858 61.858 62.886 -1.028 RESID 172 (P): CB 32.529 32.529 32.260 0.269 RESID 173 (F): N 121.101 121.101 119.975 1.126 RESID 173 (F): HA 2.656 2.656 2.480 0.176 RESID 173 (F): CA 57.541 57.541 58.657 -1.116 RESID 173 (F): CB 38.746 38.746 39.561 -0.815 RESID 173 (F): H 8.842 8.842 8.163 0.679 RESID 174 (Q): N 129.493 129.493 123.184 6.309 RESID 174 (Q): HA 4.317 4.317 4.214 0.103 RESID 174 (Q): CA 50.795 50.795 51.948 -1.153 RESID 174 (Q): CB 29.097 29.097 28.986 0.111 RESID 174 (Q): H 7.250 7.250 6.717 0.533 RESID 175 (P): HA 2.914 2.914 3.819 -0.905 RESID 175 (P): CA 62.423 62.423 62.299 0.124 RESID 176 (W): N 118.133 118.133 124.944 -6.811 RESID 176 (W): HA 4.633 4.633 4.818 -0.185 RESID 176 (W): CA 55.162 55.162 54.650 0.512 RESID 176 (W): CB 28.889 28.889 29.390 -0.501 RESID 176 (W): H 5.591 5.591 6.824 -1.233 RESID 177 (D): N 121.814 121.814 121.502 0.312 RESID 177 (D): HA 4.397 4.397 4.512 -0.115 RESID 177 (D): CA 56.172 56.172 54.482 1.690 RESID 177 (D): CB 40.675 40.675 39.883 0.792 RESID 177 (D): H 8.848 8.848 8.559 0.289 RESID 178 (G): N 111.875 111.875 113.501 -1.626 RESID 178 (G): CA 45.666 45.666 45.226 0.440 RESID 178 (G): H 8.987 8.987 7.946 1.041 RESID 179 (L): N 121.470 121.470 122.695 -1.225 RESID 179 (L): HA 4.488 4.488 3.962 0.526 RESID 179 (L): CA 60.782 60.782 58.086 2.696 RESID 179 (L): CB 42.229 42.229 41.632 0.597 RESID 179 (L): H 7.148 7.148 7.358 -0.210 RESID 180 (D): N 119.476 119.476 118.515 0.961 RESID 180 (D): HA 4.492 4.492 4.309 0.183 RESID 180 (D): CA 57.939 57.939 57.378 0.561 RESID 180 (D): CB 40.713 40.713 39.626 1.087 RESID 180 (D): H 8.874 8.874 8.584 0.290 RESID 181 (E): N 122.379 122.379 121.641 0.738 RESID 181 (E): HA 4.012 4.012 3.844 0.168 RESID 181 (E): CA 59.969 59.969 59.765 0.204 RESID 181 (E): CB 28.926 28.926 29.202 -0.276 RESID 181 (E): H 8.712 8.712 8.279 0.433 RESID 182 (H): N 118.572 118.572 117.183 1.389 RESID 182 (H): HA 4.754 4.754 4.385 0.369 RESID 182 (H): CA 59.029 59.029 58.880 0.149 RESID 182 (H): CB 28.848 28.848 29.417 -0.569 RESID 182 (H): H 8.854 8.854 8.275 0.579 RESID 183 (S): N 116.329 116.329 114.426 1.903 RESID 183 (S): HA 4.554 4.554 4.276 0.278 RESID 183 (S): CA 63.604 63.604 61.913 1.691 RESID 183 (S): CB 65.216 65.216 62.505 2.711 RESID 183 (S): H 8.665 8.665 7.869 0.796 RESID 184 (Q): N 122.215 122.215 119.868 2.347 RESID 184 (Q): HA 4.247 4.247 4.137 0.110 RESID 184 (Q): CA 58.960 58.960 58.311 0.649 RESID 184 (Q): CB 28.935 28.935 28.402 0.532 RESID 184 (Q): H 8.714 8.714 8.286 0.428 RESID 185 (A): N 124.432 124.432 123.791 0.641 RESID 185 (A): HA 4.284 4.284 4.072 0.212 RESID 185 (A): CA 55.469 55.469 55.113 0.356 RESID 185 (A): CB 18.374 18.374 18.253 0.121 RESID 185 (A): H 8.258 8.258 7.878 0.380 RESID 186 (L): N 119.941 119.941 118.533 1.408 RESID 186 (L): HA 4.212 4.212 3.920 0.292 RESID 186 (L): CA 58.216 58.216 57.976 0.240 RESID 186 (L): CB 42.764 42.764 41.391 1.373 RESID 186 (L): H 8.953 8.953 7.872 1.081 RESID 187 (S): N 116.987 116.987 114.904 2.083 RESID 187 (S): HA 4.039 4.039 4.107 -0.068 RESID 187 (S): CA 63.302 63.302 62.031 1.271 RESID 187 (S): CB 62.760 62.760 62.798 -0.038 RESID 187 (S): H 8.935 8.935 8.300 0.635 RESID 188 (G): N 110.215 110.215 108.340 1.875 RESID 188 (G): CA 47.154 47.154 46.743 0.410 RESID 188 (G): H 8.228 8.228 8.200 0.028 RESID 189 (R): N 122.994 122.994 122.565 0.429 RESID 189 (R): HA 4.237 4.237 4.117 0.120 RESID 189 (R): CA 59.559 59.559 58.892 0.667 RESID 189 (R): CB 30.395 30.395 29.937 0.458 RESID 189 (R): H 7.838 7.838 7.311 0.527 RESID 190 (L): N 119.765 119.765 120.250 -0.485 RESID 190 (L): HA 4.238 4.238 4.119 0.119 RESID 190 (L): CA 58.219 58.219 58.198 0.021 RESID 190 (L): CB 41.242 41.242 41.940 -0.698 RESID 190 (L): H 8.791 8.791 7.807 0.984 RESID 191 (R): N 118.427 118.427 118.872 -0.445 RESID 191 (R): HA 4.043 4.043 3.826 0.217 RESID 191 (R): CA 59.782 59.782 59.731 0.051 RESID 191 (R): CB 30.191 30.191 29.934 0.257 RESID 191 (R): H 8.305 8.305 7.977 0.328 RESID 192 (A): N 119.414 119.414 122.036 -2.622 RESID 192 (A): HA 4.217 4.217 4.060 0.157 RESID 192 (A): CA 54.716 54.716 54.813 -0.097 RESID 192 (A): CB 18.165 18.165 18.189 -0.024 RESID 192 (A): H 7.414 7.414 7.681 -0.267 RESID 193 (I): N 118.949 118.949 118.484 0.465 RESID 193 (I): HA 3.770 3.770 3.763 0.007 RESID 193 (I): CA 64.838 64.838 64.248 0.590 RESID 193 (I): CB 39.446 39.446 37.800 1.647 RESID 193 (I): H 7.896 7.896 7.584 0.312 RESID 194 (L): N 116.435 116.435 121.349 -4.914 RESID 194 (L): HA 4.273 4.273 4.034 0.239 RESID 194 (L): CA 55.713 55.713 57.690 -1.977 RESID 194 (L): CB 40.471 40.471 41.857 -1.386 RESID 194 (L): H 8.296 8.296 8.296 0.000 RESID 195 (Q): N 118.580 118.580 116.730 1.850 RESID 195 (Q): HA 4.335 4.335 4.174 0.161 RESID 195 (Q): CA 56.417 56.417 55.943 0.474 RESID 195 (Q): CB 28.598 28.598 29.060 -0.462 RESID 195 (Q): H 7.921 7.921 7.697 0.224 RESID 196 (N): N 118.941 118.941 118.246 0.695 RESID 196 (N): HA 4.702 4.702 4.406 0.296 RESID 196 (N): CA 53.450 53.450 53.923 -0.473 RESID 196 (N): CB 38.825 38.825 37.839 0.987 RESID 196 (N): H 8.078 8.078 8.072 0.006 RESID 197 (Q): N 120.984 120.984 119.838 1.146 RESID 197 (Q): HA 4.356 4.356 4.063 0.293 RESID 197 (Q): CA 56.166 56.166 56.431 -0.265 RESID 197 (Q): CB 29.496 29.496 27.473 2.023 RESID 197 (Q): H 8.526 8.526 8.683 -0.157 RESID 198 (G): N 109.565 109.565 111.834 -2.269 RESID 198 (G): CA 45.384 45.384 45.803 -0.419 RESID 198 (G): H 8.467 8.467 8.743 -0.276 N HA C CA CB H RESID 3 (A): 3.017 0.338 ----- -1.437 1.754 0.254 RESID 4 (S): -0.340 -0.019 ----- 0.408 -0.661 0.378 RESID 5 (P): ----- 0.095 ----- -0.527 0.121 ----- RESID 6 (A): 1.792 0.093 ----- -0.069 0.987 0.270 RESID 7 (S): -5.372 -0.133 ----- 0.774 1.971 -0.323 RESID 8 (G): -0.468 ----- ----- -1.201 ----- 0.434 RESID 9 (P): ----- 0.341 ----- -0.273 1.217 ----- RESID 10 (R): -2.609 -0.193 ----- 0.101 -0.522 0.423 RESID 11 (H): ----- 0.117 ----- 0.286 0.374 ----- RESID 12 (L): -0.345 ----- ----- -0.120 1.943 0.222 RESID 13 (M): 1.974 -0.337 ----- -1.400 2.009 0.689 RESID 14 (D): 4.478 -1.045 ----- -0.987 2.121 -0.063 RESID 15 (P): ----- -0.365 ----- -0.051 -0.554 ----- RESID 16 (H): -0.645 -0.155 ----- -1.155 -0.492 0.185 RESID 17 (I): 3.642 -0.179 ----- -1.306 -0.897 -0.567 RESID 18 (F): -0.819 -0.290 ----- 0.653 0.236 -1.034 RESID 19 (T): 0.378 -0.578 ----- 0.544 0.183 0.444 RESID 20 (S): -4.519 0.058 ----- -0.677 1.476 -0.448 RESID 21 (N): -5.374 0.366 ----- 0.960 3.552 -0.120 RESID 22 (F): 3.655 -0.356 ----- -0.826 -0.023 0.719 RESID 23 (N): -6.289 0.016 ----- 0.592 -0.647 -1.607 RESID 24 (N): 3.269 -0.079 ----- -2.007 0.473 -1.538 RESID 25 (G): -3.350 ----- ----- -0.021 ----- 0.079 RESID 26 (I): 0.367 -0.151 ----- 1.647 -0.645 -0.648 RESID 27 (G): 3.943 ----- ----- 0.070 ----- -0.071 RESID 28 (R): -4.573 ----- ----- -2.269 ----- -1.166 RESID 29 (H): ----- ----- ----- 3.523 1.878 -0.233 RESID 30 (K): -4.168 0.563 ----- 1.764 4.734 0.125 RESID 31 (T): 4.704 0.318 ----- -0.124 ----- 0.992 RESID 32 (Y): -3.544 -0.079 ----- 0.265 2.592 -0.730 RESID 33 (L): -0.014 -0.135 ----- 1.688 2.003 0.792 RESID 34 (C): -0.466 0.047 ----- 0.340 1.192 0.781 RESID 35 (Y): -1.492 0.803 ----- -0.045 2.221 0.268 RESID 36 (E): -6.394 0.404 ----- 0.345 -0.264 0.356 RESID 37 (V): -4.038 0.674 ----- 0.571 2.062 0.300 RESID 38 (E): -1.571 0.231 ----- -0.966 1.797 0.367 RESID 39 (R): -0.407 1.445 ----- -0.550 0.827 0.930 RESID 40 (L): 1.322 0.329 ----- -0.161 -3.420 0.984 RESID 41 (D): 1.518 0.012 ----- -0.464 -0.894 0.351 RESID 42 (N): 1.165 0.074 ----- 0.606 -0.272 0.105 RESID 43 (G): 3.265 ----- ----- -0.752 ----- 0.207 RESID 44 (T): -4.869 0.286 ----- -1.835 2.057 0.063 RESID 45 (S): -2.816 0.302 ----- -1.109 0.247 0.287 RESID 46 (V): 0.170 -0.016 ----- 0.895 0.776 0.208 RESID 47 (K): 1.163 -0.084 ----- 1.582 -0.131 0.478 RESID 48 (M): -1.696 0.591 ----- -1.273 -1.214 0.173 RESID 49 (D): 3.283 -0.013 ----- 0.311 0.296 -0.140 RESID 50 (Q): -2.486 ----- ----- ----- ----- 0.828 RESID 51 (H): ----- 0.324 ----- -1.713 ----- -0.049 RESID 52 (R): -2.682 0.374 ----- 0.021 1.875 0.099 RESID 53 (G): -1.575 ----- ----- 1.352 ----- 0.021 RESID 54 (F): -3.472 0.327 ----- 0.733 2.597 0.575 RESID 55 (L): -0.893 0.461 ----- 1.087 1.406 1.030 RESID 56 (H): -0.208 0.131 ----- 0.089 -1.627 0.194 RESID 57 (N): -3.662 -0.338 ----- 0.323 -1.048 0.582 RESID 58 (Q): 0.712 0.271 ----- -2.372 1.909 0.783 RESID 59 (A): ----- -0.189 ----- 0.615 -0.039 ----- RESID 60 (K): 0.793 0.145 ----- -2.193 1.206 -0.540 RESID 61 (N): 2.933 -0.077 ----- -0.874 0.556 0.315 RESID 62 (L): 8.475 -0.333 ----- 0.038 -0.137 0.769 RESID 63 (L): 1.176 0.020 ----- -0.606 -0.230 0.560 RESID 64 (C): -0.509 -0.450 ----- -1.557 -1.187 -0.561 RESID 65 (G): -0.329 ----- ----- 0.200 ----- -0.667 RESID 66 (F): 0.122 -0.478 ----- -2.444 1.011 0.108 RESID 67 (Y): 10.438 -0.503 ----- 2.333 -1.401 1.458 RESID 69 (R): 0.023 ----- ----- 2.790 1.357 0.294 RESID 70 (H): 8.782 0.119 ----- -0.964 0.630 0.404 RESID 71 (A): -0.883 -0.640 ----- 0.397 -0.862 -0.199 RESID 72 (E): 1.601 -0.866 ----- 1.791 -1.302 4.165 RESID 73 (L): -5.696 -0.430 ----- -1.451 -2.375 -1.378 RESID 74 (R): -0.072 ----- ----- 0.165 -0.644 -0.194 RESID 75 (F): 0.472 -0.781 ----- 1.999 -1.336 0.605 RESID 76 (L): -1.140 -0.010 ----- 0.627 -2.873 -0.657 RESID 77 (D): 0.835 -0.341 ----- -0.102 -0.812 0.387 RESID 78 (L): -1.533 0.085 ----- -1.983 0.108 -0.172 RESID 79 (V): -1.322 -0.291 ----- 0.301 0.630 -0.247 RESID 80 (P): ----- -0.250 ----- 1.075 -1.164 ----- RESID 81 (S): 0.161 0.064 ----- -0.102 -0.156 -0.018 RESID 82 (L): 1.399 -0.474 ----- -0.277 -2.329 -0.037 RESID 83 (Q): -2.097 -0.087 ----- 0.451 0.648 -0.132 RESID 84 (L): -0.958 -0.320 ----- -0.890 -2.199 0.569 RESID 85 (D): 3.001 0.331 ----- -2.012 2.406 -0.070 RESID 86 (P): ----- 0.065 ----- -0.397 -0.402 ----- RESID 87 (A): -0.052 0.374 ----- -1.678 0.767 0.372 RESID 88 (Q): 2.416 0.263 ----- -2.423 0.990 -0.005 RESID 89 (I): 0.351 0.614 ----- 0.311 1.163 -0.179 RESID 90 (Y): -0.142 0.429 ----- -1.168 -0.885 0.827 RESID 91 (R): 0.599 0.378 ----- -1.777 -0.453 0.698 RESID 92 (V): 2.798 0.063 ----- -0.822 -0.374 1.241 RESID 93 (T): -0.683 0.663 ----- -0.979 0.357 0.053 RESID 94 (W): -3.233 0.699 ----- -2.867 2.414 -0.109 RESID 95 (F): -0.633 0.674 ----- -0.428 -1.117 1.170 RESID 96 (I): 2.858 0.592 ----- -1.222 4.342 0.946 RESID 97 (S): 5.455 -1.226 ----- 1.784 -0.500 0.742 RESID 98 (W): -7.017 0.127 ----- -2.511 3.406 -1.230 RESID 99 (S): -4.463 ----- ----- 0.666 -2.171 0.308 RESID 100 (P): ----- ----- ----- -0.800 1.567 ----- RESID 101 (C): 5.753 ----- ----- 2.381 1.102 0.550 RESID 102 (F): -7.068 ----- ----- 0.477 0.732 0.639 RESID 103 (S): -2.927 -0.466 ----- 2.378 -2.856 1.783 RESID 104 (W): -3.456 -0.978 ----- 1.248 -1.057 -0.350 RESID 105 (G): -2.395 ----- ----- -0.933 ----- -1.540 RESID 106 (C): -0.436 -0.520 ----- 3.942 2.342 -0.536 RESID 107 (A): -2.413 -0.234 ----- 2.062 0.116 0.064 RESID 108 (G): -3.153 ----- ----- -0.266 ----- 0.169 RESID 109 (E): 0.942 0.155 ----- -0.118 1.071 0.217 RESID 110 (V): 1.872 -0.078 ----- 0.874 -0.287 1.124 RESID 111 (R): -0.310 -0.053 ----- 0.410 -0.729 0.122 RESID 112 (A): -0.141 -0.044 ----- 0.420 -0.072 -0.719 RESID 113 (F): -0.533 -0.046 ----- 0.000 -0.137 0.491 RESID 114 (L): -0.024 -0.037 ----- -0.880 -1.335 0.306 RESID 115 (Q): 2.702 -0.006 ----- 0.366 0.113 -0.116 RESID 116 (E): -3.344 0.043 ----- 0.598 0.009 -0.372 RESID 117 (N): 3.413 0.307 ----- -0.323 -0.394 -0.336 RESID 118 (T): -4.500 0.287 ----- 0.774 -0.196 0.395 RESID 119 (H): 5.440 -0.308 ----- 0.829 0.837 1.170 RESID 120 (V): 2.662 0.149 ----- 2.992 -1.537 -0.106 RESID 121 (R): -1.182 0.381 ----- -0.931 0.751 0.620 RESID 122 (L): -2.421 0.558 ----- -0.297 3.890 0.799 RESID 123 (R): 0.761 0.356 ----- -0.588 0.401 0.899 RESID 124 (I): -0.320 0.334 ----- 0.175 0.795 0.482 RESID 125 (F): 0.085 -0.267 ----- 0.337 0.396 1.299 RESID 126 (A): -2.863 0.856 ----- -2.081 0.903 0.557 RESID 127 (A): -2.002 0.269 ----- 1.965 -0.214 -0.027 RESID 128 (R): -9.395 ----- ----- -0.177 3.736 -1.112 RESID 129 (I): -1.724 0.217 ----- 0.287 0.920 0.173 RESID 130 (Y): 3.430 0.932 ----- -0.827 -2.165 0.551 RESID 131 (D): 0.690 -1.362 ----- 0.759 -3.815 -0.116 RESID 132 (Y): -2.994 -0.921 ----- -0.117 -0.467 -2.307 RESID 133 (D): -1.576 ----- ----- -1.619 0.777 -1.223 RESID 134 (P): ----- -0.422 ----- 0.118 0.284 ----- RESID 135 (L): 0.948 0.749 ----- -1.753 -1.492 0.555 RESID 136 (Y): -2.533 0.018 ----- 0.309 -0.476 0.257 RESID 137 (K): 2.526 ----- ----- 0.928 -1.312 -0.717 RESID 138 (E): 2.448 ----- ----- 0.742 -1.886 0.383 RESID 139 (A): -2.266 -0.266 ----- 0.320 1.907 0.119 RESID 140 (L): -3.078 ----- ----- 0.827 -0.630 -0.449 RESID 141 (Q): -0.943 -0.360 ----- 0.696 -0.938 0.791 RESID 142 (M): -1.292 0.059 ----- 0.836 0.593 0.425 RESID 143 (L): -0.295 0.097 ----- 1.070 -0.613 -0.405 RESID 144 (R): -0.171 0.512 ----- -0.261 -1.386 0.348 RESID 145 (D): 3.874 0.004 ----- 0.632 -1.021 0.924 RESID 146 (A): -0.756 0.102 ----- -0.154 -0.798 -0.127 RESID 147 (G): -1.469 ----- ----- -0.103 ----- 0.073 RESID 148 (A): -0.228 0.604 ----- -1.329 -0.810 0.186 RESID 149 (Q): -1.180 0.017 ----- -0.032 -0.254 -0.058 RESID 150 (V): 0.271 0.172 ----- 0.756 2.174 0.204 RESID 151 (S): -2.102 0.420 ----- 0.804 0.357 0.323 RESID 152 (I): 0.602 0.545 ----- -3.799 -1.852 0.107 RESID 153 (M): -2.550 -0.376 ----- 3.223 2.636 -0.067 RESID 154 (T): 5.736 0.223 ----- 0.807 0.267 1.778 RESID 155 (Y): -2.152 0.207 ----- 1.841 1.073 0.681 RESID 156 (D): -1.075 -0.006 ----- -0.050 0.277 -0.294 RESID 157 (E): -1.766 -0.160 ----- 1.505 2.018 -0.120 RESID 158 (F): -1.381 0.012 ----- 1.141 1.300 -0.472 RESID 159 (K): 0.193 0.379 ----- 0.004 0.120 0.511 RESID 160 (H): -2.420 -0.127 ----- 0.466 -1.628 0.001 RESID 161 (C): -0.377 0.708 ----- 0.918 1.655 0.117 RESID 162 (W): 1.130 0.288 ----- -0.201 -0.271 -0.160 RESID 163 (D): -6.664 0.033 ----- 0.156 0.117 0.377 RESID 164 (T): -3.657 -0.085 ----- -1.200 1.282 -0.889 RESID 165 (F): -1.383 -0.066 ----- 0.662 -0.229 0.958 RESID 166 (V): -1.495 -0.477 ----- 0.601 -3.561 -0.372 RESID 167 (D): -0.640 -0.478 ----- -2.200 -1.309 0.059 RESID 168 (H): 2.189 0.177 ----- -1.560 3.154 -0.532 RESID 169 (Q): 2.262 -0.224 ----- 0.641 -0.517 1.373 RESID 170 (G): 9.793 ----- ----- -0.282 ----- 2.900 RESID 171 (C): 2.344 -0.253 ----- 2.055 0.032 -0.180 RESID 172 (P): ----- 0.057 ----- -1.028 0.269 ----- RESID 173 (F): 1.126 0.176 ----- -1.116 -0.815 0.679 RESID 174 (Q): 6.309 0.103 ----- -1.153 0.111 0.533 RESID 175 (P): ----- -0.905 ----- 0.124 ----- ----- RESID 176 (W): -6.811 -0.185 ----- 0.512 -0.501 -1.233 RESID 177 (D): 0.312 -0.115 ----- 1.690 0.792 0.289 RESID 178 (G): -1.626 ----- ----- 0.440 ----- 1.041 RESID 179 (L): -1.225 0.526 ----- 2.696 0.597 -0.210 RESID 180 (D): 0.961 0.183 ----- 0.561 1.087 0.290 RESID 181 (E): 0.738 0.168 ----- 0.204 -0.276 0.433 RESID 182 (H): 1.389 0.369 ----- 0.149 -0.569 0.579 RESID 183 (S): 1.903 0.278 ----- 1.691 2.711 0.796 RESID 184 (Q): 2.347 0.110 ----- 0.649 0.532 0.428 RESID 185 (A): 0.641 0.212 ----- 0.356 0.121 0.380 RESID 186 (L): 1.408 0.292 ----- 0.240 1.373 1.081 RESID 187 (S): 2.083 -0.068 ----- 1.271 -0.038 0.635 RESID 188 (G): 1.875 ----- ----- 0.410 ----- 0.028 RESID 189 (R): 0.429 0.120 ----- 0.667 0.458 0.527 RESID 190 (L): -0.485 0.119 ----- 0.021 -0.698 0.984 RESID 191 (R): -0.445 0.217 ----- 0.051 0.257 0.328 RESID 192 (A): -2.622 0.157 ----- -0.097 -0.024 -0.267 RESID 193 (I): 0.465 0.007 ----- 0.590 1.647 0.312 RESID 194 (L): -4.914 0.239 ----- -1.977 -1.386 0.000 RESID 195 (Q): 1.850 0.161 ----- 0.474 -0.462 0.224 RESID 196 (N): 0.695 0.296 ----- -0.473 0.987 0.006 RESID 197 (Q): 1.146 0.293 ----- -0.265 2.023 -0.157 RESID 198 (G): -2.269 ----- ----- -0.419 ----- -0.276 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 182 Average Difference: 0.237 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 193 Average Difference: -0.064 +/- 0.401 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: 1.237 ppm Count: 195 Average Difference: -0.042 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 178 Average Difference: -0.247 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 184 Average Difference: -0.198 +/- 0.725 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.143 0.231 RESID 2 (E): CA 56.348 56.348 56.760 -0.412 RESID 2 (E): CB 30.453 30.453 29.426 1.027 RESID 3 (A): N 125.932 125.932 125.426 0.506 RESID 3 (A): HA 4.350 4.350 4.468 -0.118 RESID 3 (A): CA 52.407 52.407 52.376 0.031 RESID 3 (A): CB 19.580 19.580 19.526 0.054 RESID 3 (A): H 8.526 8.526 8.115 0.411 RESID 4 (S): N 116.729 116.729 116.290 0.439 RESID 4 (S): HA 4.766 4.766 4.451 0.315 RESID 4 (S): CA 56.283 56.283 58.892 -2.609 RESID 4 (S): CB 63.278 63.278 61.823 1.455 RESID 4 (S): H 8.397 8.397 8.306 0.091 RESID 5 (P): HA 4.446 4.446 4.401 0.045 RESID 5 (P): CA 63.306 63.306 63.145 0.161 RESID 5 (P): CB 32.097 32.097 31.902 0.195 RESID 6 (A): N 124.236 124.236 120.250 3.986 RESID 6 (A): HA 4.333 4.333 3.977 0.356 RESID 6 (A): CA 52.563 52.563 52.913 -0.350 RESID 6 (A): CB 19.334 19.334 18.663 0.671 RESID 6 (A): H 8.411 8.411 8.413 -0.002 RESID 7 (S): N 114.497 114.497 118.117 -3.620 RESID 7 (S): HA 4.475 4.475 4.528 -0.053 RESID 7 (S): CA 58.258 58.258 58.481 -0.223 RESID 7 (S): CB 64.174 64.174 64.649 -0.475 RESID 7 (S): H 8.195 8.195 8.911 -0.716 RESID 8 (G): N 110.497 110.497 112.051 -1.554 RESID 8 (G): CA 44.846 44.846 44.144 0.702 RESID 8 (G): H 8.226 8.226 8.400 -0.174 RESID 9 (P): HA 4.449 4.449 4.509 -0.060 RESID 9 (P): CA 63.434 63.434 62.976 0.458 RESID 9 (P): CB 32.193 32.193 32.786 -0.593 RESID 10 (R): N 120.534 120.534 120.092 0.442 RESID 10 (R): HA 4.341 4.341 4.509 -0.168 RESID 10 (R): CA 56.016 56.016 54.973 1.043 RESID 10 (R): CB 30.809 30.809 32.044 -1.235 RESID 10 (R): H 8.469 8.469 8.252 0.217 RESID 11 (H): HA 4.825 4.825 4.803 0.022 RESID 11 (H): CA 55.461 55.461 54.999 0.462 RESID 11 (H): CB 30.191 30.191 29.754 0.437 RESID 12 (L): N 122.284 122.284 120.698 1.586 RESID 12 (L): CA 53.609 53.609 52.859 0.750 RESID 12 (L): CB 45.030 45.030 43.641 1.389 RESID 12 (L): H 8.250 8.250 8.112 0.138 RESID 13 (M): N 121.493 121.493 118.827 2.666 RESID 13 (M): HA 4.038 4.038 4.398 -0.360 RESID 13 (M): CA 54.449 54.449 56.399 -1.950 RESID 13 (M): CB 35.015 35.015 32.917 2.098 RESID 13 (M): H 8.955 8.955 8.296 0.659 RESID 14 (D): N 127.113 127.113 120.165 6.948 RESID 14 (D): HA 4.100 4.100 4.891 -0.791 RESID 14 (D): CA 52.456 52.456 53.332 -0.876 RESID 14 (D): CB 42.510 42.510 42.018 0.492 RESID 14 (D): H 8.514 8.514 8.491 0.023 RESID 15 (P): HA 3.853 3.853 4.209 -0.356 RESID 15 (P): CA 66.654 66.654 66.722 -0.068 RESID 15 (P): CB 31.651 31.651 32.139 -0.488 RESID 16 (H): N 115.776 115.776 117.358 -1.582 RESID 16 (H): HA 4.278 4.278 4.406 -0.128 RESID 16 (H): CA 58.918 58.918 60.138 -1.220 RESID 16 (H): CB 29.208 29.208 29.580 -0.372 RESID 16 (H): H 8.591 8.591 8.587 0.004 RESID 17 (I): N 122.675 122.675 118.494 4.181 RESID 17 (I): HA 3.484 3.484 3.604 -0.120 RESID 17 (I): CA 63.226 63.226 64.351 -1.125 RESID 17 (I): CB 36.097 36.097 36.854 -0.757 RESID 17 (I): H 7.558 7.558 8.300 -0.742 RESID 18 (F): N 120.513 120.513 121.187 -0.674 RESID 18 (F): HA 4.003 4.003 4.297 -0.294 RESID 18 (F): CA 62.804 62.804 61.490 1.314 RESID 18 (F): CB 39.640 39.640 39.752 -0.112 RESID 18 (F): H 7.831 7.831 8.247 -0.416 RESID 19 (T): N 114.555 114.555 116.166 -1.611 RESID 19 (T): HA 3.657 3.657 3.911 -0.254 RESID 19 (T): CA 66.485 66.485 66.475 0.010 RESID 19 (T): CB 68.345 68.345 68.696 -0.351 RESID 19 (T): H 9.036 9.036 8.673 0.363 RESID 20 (S): N 113.030 113.030 115.321 -2.291 RESID 20 (S): HA 4.062 4.062 4.056 0.006 RESID 20 (S): CA 60.610 60.610 61.508 -0.898 RESID 20 (S): CB 63.843 63.843 62.834 1.009 RESID 20 (S): H 7.809 7.809 8.236 -0.427 RESID 21 (N): N 115.629 115.629 120.258 -4.629 RESID 21 (N): HA 4.411 4.411 4.144 0.267 RESID 21 (N): CA 56.989 56.989 54.880 2.109 RESID 21 (N): CB 41.580 41.580 37.712 3.868 RESID 21 (N): H 7.362 7.362 7.602 -0.240 RESID 22 (F): N 117.773 117.773 115.406 2.367 RESID 22 (F): HA 4.273 4.273 4.446 -0.173 RESID 22 (F): CA 56.460 56.460 56.959 -0.499 RESID 22 (F): CB 37.830 37.830 39.291 -1.461 RESID 22 (F): H 8.296 8.296 7.791 0.505 RESID 23 (N): N 115.026 115.026 120.676 -5.650 RESID 23 (N): HA 4.529 4.529 4.101 0.428 RESID 23 (N): CA 53.642 53.642 52.842 0.800 RESID 23 (N): CB 36.623 36.623 38.423 -1.800 RESID 23 (N): H 6.097 6.097 7.354 -1.257 RESID 24 (N): N 122.900 122.900 124.919 -2.019 RESID 24 (N): HA 4.433 4.433 4.218 0.215 RESID 24 (N): CA 53.273 53.273 53.509 -0.236 RESID 24 (N): CB 37.892 37.892 38.348 -0.456 RESID 24 (N): H 7.083 7.083 7.575 -0.492 RESID 25 (G): N 105.587 105.587 109.383 -3.796 RESID 25 (G): CA 44.865 44.865 44.787 0.078 RESID 25 (G): H 8.520 8.520 8.183 0.337 RESID 26 (I): N 120.182 120.182 120.749 -0.567 RESID 26 (I): HA 4.174 4.174 4.294 -0.120 RESID 26 (I): CA 60.443 60.443 59.071 1.372 RESID 26 (I): CB 40.515 40.515 40.122 0.393 RESID 26 (I): H 6.944 6.944 7.521 -0.577 RESID 27 (G): N 111.665 111.665 108.668 2.997 RESID 27 (G): CA 45.319 45.319 44.988 0.331 RESID 27 (G): H 8.457 8.457 8.166 0.291 RESID 28 (R): N 117.565 117.565 119.574 -2.009 RESID 28 (R): CA 53.565 53.565 54.791 -1.226 RESID 28 (R): H 6.741 6.741 8.457 -1.716 RESID 29 (H): CA 58.003 58.003 56.603 1.400 RESID 29 (H): CB 29.044 29.044 28.936 0.108 RESID 29 (H): H 8.636 8.636 9.052 -0.416 RESID 30 (K): N 119.344 119.344 122.960 -3.616 RESID 30 (K): HA 4.421 4.421 4.519 -0.098 RESID 30 (K): CA 56.864 56.864 55.884 0.980 RESID 30 (K): CB 35.191 35.191 33.694 1.497 RESID 30 (K): H 7.870 7.870 7.480 0.390 RESID 31 (T): N 118.233 118.233 115.188 3.045 RESID 31 (T): HA 4.125 4.125 3.706 0.419 RESID 31 (T): CA 63.175 63.175 64.195 -1.020 RESID 31 (T): H 8.436 8.436 7.085 1.351 RESID 32 (Y): N 124.026 124.026 124.905 -0.879 RESID 32 (Y): HA 4.936 4.936 4.917 0.019 RESID 32 (Y): CA 57.501 57.501 57.740 -0.239 RESID 32 (Y): CB 44.404 44.404 41.831 2.573 RESID 32 (Y): H 8.244 8.244 8.726 -0.482 RESID 33 (L): N 125.428 125.428 123.490 1.938 RESID 33 (L): HA 5.079 5.079 5.271 -0.192 RESID 33 (L): CA 54.838 54.838 53.336 1.502 RESID 33 (L): CB 46.984 46.984 45.523 1.461 RESID 33 (L): H 9.232 9.232 9.154 0.078 RESID 34 (C): N 125.975 125.975 125.933 0.042 RESID 34 (C): HA 5.006 5.006 4.970 0.036 RESID 34 (C): CA 57.145 57.145 55.849 1.296 RESID 34 (C): CB 28.302 28.302 26.406 1.896 RESID 34 (C): H 9.640 9.640 8.969 0.671 RESID 35 (Y): N 121.183 121.183 123.218 -2.035 RESID 35 (Y): HA 6.488 6.488 5.396 1.092 RESID 35 (Y): CA 54.782 54.782 55.265 -0.483 RESID 35 (Y): CB 43.090 43.090 40.444 2.646 RESID 35 (Y): H 9.094 9.094 8.442 0.652 RESID 36 (E): N 115.538 115.538 122.445 -6.907 RESID 36 (E): HA 5.435 5.435 4.856 0.579 RESID 36 (E): CA 55.391 55.391 53.921 1.470 RESID 36 (E): CB 34.544 34.544 34.782 -0.239 RESID 36 (E): H 8.977 8.977 8.922 0.055 RESID 37 (V): N 121.600 121.600 123.350 -1.750 RESID 37 (V): HA 5.159 5.159 4.582 0.577 RESID 37 (V): CA 62.048 62.048 61.831 0.216 RESID 37 (V): CB 35.070 35.070 33.972 1.098 RESID 37 (V): H 9.271 9.271 8.771 0.500 RESID 38 (E): N 125.227 125.227 127.277 -2.050 RESID 38 (E): HA 5.218 5.218 5.091 0.127 RESID 38 (E): CA 54.252 54.252 55.271 -1.019 RESID 38 (E): CB 34.927 34.927 33.241 1.686 RESID 38 (E): H 9.114 9.114 8.543 0.571 RESID 39 (R): N 124.872 124.872 124.403 0.469 RESID 39 (R): HA 5.365 5.365 4.251 1.114 RESID 39 (R): CA 55.247 55.247 54.425 0.822 RESID 39 (R): CB 32.565 32.565 32.307 0.258 RESID 39 (R): H 9.215 9.215 8.324 0.891 RESID 40 (L): N 126.510 126.510 122.241 4.269 RESID 40 (L): HA 4.753 4.753 5.008 -0.255 RESID 40 (L): CA 54.323 54.323 53.944 0.379 RESID 40 (L): CB 40.843 40.843 43.365 -2.522 RESID 40 (L): H 8.659 8.659 7.752 0.907 RESID 41 (D): N 124.410 124.410 120.687 3.723 RESID 41 (D): HA 4.793 4.793 4.687 0.106 RESID 41 (D): CA 53.218 53.218 53.846 -0.628 RESID 41 (D): CB 41.733 41.733 42.838 -1.105 RESID 41 (D): H 8.575 8.575 8.354 0.221 RESID 42 (N): N 123.319 123.319 122.050 1.269 RESID 42 (N): HA 4.420 4.420 4.437 -0.017 RESID 42 (N): CA 54.173 54.173 53.925 0.248 RESID 42 (N): CB 37.847 37.847 37.960 -0.113 RESID 42 (N): H 9.048 9.048 8.986 0.062 RESID 43 (G): N 106.044 106.044 102.709 3.335 RESID 43 (G): CA 45.394 45.394 45.006 0.388 RESID 43 (G): H 8.548 8.548 8.245 0.303 RESID 44 (T): N 115.893 115.893 119.603 -3.710 RESID 44 (T): HA 4.524 4.524 4.459 0.065 RESID 44 (T): CA 61.285 61.285 61.797 -0.512 RESID 44 (T): CB 70.572 70.572 69.249 1.323 RESID 44 (T): H 7.833 7.833 7.706 0.127 RESID 45 (S): N 119.589 119.589 123.559 -3.970 RESID 45 (S): HA 4.804 4.804 4.501 0.303 RESID 45 (S): CA 58.080 58.080 57.851 0.229 RESID 45 (S): CB 64.265 64.265 63.216 1.049 RESID 45 (S): H 8.590 8.590 8.767 -0.177 RESID 46 (V): N 125.827 125.827 127.838 -2.011 RESID 46 (V): HA 4.293 4.293 4.201 0.092 RESID 46 (V): CA 61.843 61.843 61.300 0.543 RESID 46 (V): CB 33.517 33.517 32.768 0.749 RESID 46 (V): H 9.034 9.034 8.960 0.074 RESID 47 (K): N 126.528 126.528 126.871 -0.343 RESID 47 (K): HA 4.285 4.285 4.556 -0.271 RESID 47 (K): CA 57.665 57.665 55.509 2.156 RESID 47 (K): CB 32.792 32.792 33.431 -0.639 RESID 47 (K): H 8.738 8.738 8.341 0.397 RESID 48 (M): N 122.645 122.645 124.731 -2.086 RESID 48 (M): HA 5.195 5.195 4.661 0.534 RESID 48 (M): CA 54.747 54.747 55.326 -0.579 RESID 48 (M): CB 32.379 32.379 34.549 -2.170 RESID 48 (M): H 8.334 8.334 8.200 0.134 RESID 49 (D): N 123.713 123.713 121.191 2.522 RESID 49 (D): HA 4.424 4.424 4.532 -0.108 RESID 49 (D): CA 56.610 56.610 56.164 0.446 RESID 49 (D): CB 41.034 41.034 41.344 -0.311 RESID 49 (D): H 8.575 8.575 8.642 -0.067 RESID 50 (Q): N 117.540 117.540 120.707 -3.167 RESID 50 (Q): H 9.110 9.110 8.535 0.575 RESID 51 (H): HA 5.151 5.151 4.802 0.349 RESID 51 (H): CA 54.834 54.834 56.150 -1.316 RESID 51 (H): H 8.031 8.031 8.431 -0.400 RESID 52 (R): N 117.888 117.888 117.028 0.860 RESID 52 (R): HA 5.237 5.237 4.233 1.004 RESID 52 (R): CA 55.055 55.055 54.651 0.404 RESID 52 (R): CB 33.054 33.054 32.435 0.619 RESID 52 (R): H 7.685 7.685 7.545 0.140 RESID 53 (G): N 108.573 108.573 105.244 3.329 RESID 53 (G): CA 45.708 45.708 45.308 0.400 RESID 53 (G): H 7.529 7.529 7.084 0.445 RESID 54 (F): N 113.146 113.146 115.554 -2.408 RESID 54 (F): HA 5.995 5.995 5.612 0.383 RESID 54 (F): CA 55.856 55.856 56.703 -0.847 RESID 54 (F): CB 44.363 44.363 41.772 2.591 RESID 54 (F): H 8.287 8.287 7.658 0.629 RESID 55 (L): N 119.389 119.389 120.313 -0.924 RESID 55 (L): HA 4.695 4.695 4.692 0.003 RESID 55 (L): CA 53.712 53.712 53.497 0.215 RESID 55 (L): CB 46.628 46.628 46.343 0.285 RESID 55 (L): H 9.452 9.452 8.935 0.517 RESID 56 (H): N 114.176 114.176 113.707 0.469 RESID 56 (H): HA 5.439 5.439 5.164 0.275 RESID 56 (H): CA 53.465 53.465 53.263 0.202 RESID 56 (H): CB 31.467 31.467 31.491 -0.024 RESID 56 (H): H 7.709 7.709 7.515 0.194 RESID 57 (N): N 116.522 116.522 118.089 -1.567 RESID 57 (N): HA 4.415 4.415 4.417 -0.002 RESID 57 (N): CA 54.184 54.184 52.660 1.524 RESID 57 (N): CB 38.662 38.662 39.801 -1.139 RESID 57 (N): H 8.684 8.684 8.115 0.569 RESID 58 (Q): N 122.850 122.850 118.097 4.753 RESID 58 (Q): HA 4.389 4.389 3.800 0.589 RESID 58 (Q): CA 54.853 54.853 57.922 -3.069 RESID 58 (Q): CB 30.382 30.382 28.534 1.848 RESID 58 (Q): H 9.099 9.099 8.209 0.890 RESID 59 (A): HA 4.300 4.300 4.039 0.261 RESID 59 (A): CA 52.504 52.504 53.482 -0.978 RESID 59 (A): CB 19.421 19.421 18.027 1.394 RESID 60 (K): N 119.998 119.998 118.631 1.367 RESID 60 (K): HA 3.776 3.776 4.439 -0.663 RESID 60 (K): CA 56.301 56.301 56.618 -0.317 RESID 60 (K): CB 32.816 32.816 33.094 -0.278 RESID 60 (K): H 8.344 8.344 8.364 -0.020 RESID 61 (N): N 119.688 119.688 118.752 0.936 RESID 61 (N): HA 4.455 4.455 4.893 -0.438 RESID 61 (N): CA 52.904 52.904 53.242 -0.338 RESID 61 (N): CB 38.537 38.537 38.433 0.104 RESID 61 (N): H 8.643 8.643 8.406 0.237 RESID 62 (L): N 124.761 124.761 115.534 9.227 RESID 62 (L): HA 3.934 3.934 4.224 -0.290 RESID 62 (L): CA 57.245 57.245 57.075 0.170 RESID 62 (L): CB 40.943 40.943 41.715 -0.772 RESID 62 (L): H 8.873 8.873 7.619 1.254 RESID 63 (L): N 120.312 120.312 118.271 2.041 RESID 63 (L): HA 4.199 4.199 4.227 -0.028 RESID 63 (L): CA 57.077 57.077 57.320 -0.243 RESID 63 (L): CB 41.257 41.257 41.106 0.151 RESID 63 (L): H 8.145 8.145 8.100 0.045 RESID 64 (C): N 113.898 113.898 118.300 -4.402 RESID 64 (C): HA 4.171 4.171 4.537 -0.366 RESID 64 (C): CA 57.784 57.784 58.888 -1.104 RESID 64 (C): CB 28.718 28.718 28.314 0.404 RESID 64 (C): H 7.376 7.376 7.633 -0.257 RESID 65 (G): N 108.894 108.894 108.836 0.058 RESID 65 (G): CA 45.983 45.983 44.513 1.470 RESID 65 (G): H 7.789 7.789 7.572 0.216 RESID 66 (F): N 118.711 118.711 117.176 1.535 RESID 66 (F): HA 3.917 3.917 4.490 -0.573 RESID 66 (F): CA 55.940 55.940 56.168 -0.228 RESID 66 (F): CB 40.268 40.268 40.440 -0.171 RESID 66 (F): H 7.699 7.699 6.862 0.837 RESID 67 (Y): N 124.623 124.623 119.210 5.413 RESID 67 (Y): HA 4.300 4.300 4.373 -0.073 RESID 67 (Y): CA 58.764 58.764 57.825 0.939 RESID 67 (Y): CB 38.153 38.153 38.029 0.124 RESID 67 (Y): H 8.568 8.568 6.318 2.250 RESID 69 (R): N 121.427 121.427 119.939 1.488 RESID 69 (R): CA 57.057 57.057 54.943 2.114 RESID 69 (R): CB 32.296 32.296 32.105 0.191 RESID 69 (R): H 8.313 8.313 8.316 -0.003 RESID 70 (H): N 128.351 128.351 121.134 7.217 RESID 70 (H): HA 4.782 4.782 4.730 0.052 RESID 70 (H): CA 56.716 56.716 55.158 1.558 RESID 70 (H): CB 31.776 31.776 32.334 -0.558 RESID 70 (H): H 9.182 9.182 8.793 0.389 RESID 71 (A): N 125.649 125.649 124.387 1.262 RESID 71 (A): HA 3.357 3.357 4.179 -0.822 RESID 71 (A): CA 55.782 55.782 54.581 1.201 RESID 71 (A): CB 18.010 18.010 19.321 -1.311 RESID 71 (A): H 8.968 8.968 8.916 0.052 RESID 72 (E): N 119.941 119.941 118.617 1.324 RESID 72 (E): HA 2.977 2.977 3.808 -0.831 RESID 72 (E): CA 60.956 60.956 58.782 2.174 RESID 72 (E): CB 28.006 28.006 28.310 -0.304 RESID 72 (E): H 12.692 12.692 8.350 4.342 RESID 73 (L): N 114.882 114.882 121.725 -6.843 RESID 73 (L): HA 3.585 3.585 4.003 -0.418 RESID 73 (L): CA 56.661 56.661 58.658 -1.997 RESID 73 (L): CB 39.245 39.245 41.386 -2.141 RESID 73 (L): H 6.637 6.637 8.068 -1.431 RESID 74 (R): N 117.799 117.799 118.106 -0.307 RESID 74 (R): CA 59.042 59.042 58.639 0.404 RESID 74 (R): CB 29.175 29.175 29.752 -0.577 RESID 74 (R): H 7.556 7.556 7.440 0.116 RESID 75 (F): N 119.783 119.783 119.720 0.063 RESID 75 (F): HA 3.561 3.561 4.248 -0.687 RESID 75 (F): CA 61.674 61.674 59.170 2.503 RESID 75 (F): CB 38.038 38.038 38.972 -0.934 RESID 75 (F): H 8.233 8.233 7.575 0.658 RESID 76 (L): N 119.526 119.526 121.625 -2.099 RESID 76 (L): HA 3.558 3.558 3.471 0.087 RESID 76 (L): CA 58.039 58.039 57.596 0.443 RESID 76 (L): CB 39.016 39.016 41.682 -2.666 RESID 76 (L): H 7.629 7.629 8.303 -0.674 RESID 77 (D): N 118.215 118.215 119.572 -1.357 RESID 77 (D): HA 4.158 4.158 4.287 -0.129 RESID 77 (D): CA 56.400 56.400 56.676 -0.276 RESID 77 (D): CB 40.368 40.368 41.014 -0.646 RESID 77 (D): H 8.190 8.190 7.611 0.579 RESID 78 (L): N 117.496 117.496 118.922 -1.426 RESID 78 (L): HA 4.290 4.290 4.371 -0.081 RESID 78 (L): CA 54.985 54.985 55.237 -0.252 RESID 78 (L): CB 42.401 42.401 42.564 -0.163 RESID 78 (L): H 7.252 7.252 7.686 -0.434 RESID 79 (V): N 120.915 120.915 121.904 -0.989 RESID 79 (V): HA 3.223 3.223 3.672 -0.449 RESID 79 (V): CA 68.528 68.528 68.016 0.512 RESID 79 (V): CB 29.120 29.120 28.765 0.356 RESID 79 (V): H 7.179 7.179 7.143 0.036 RESID 80 (P): HA 3.975 3.975 4.345 -0.370 RESID 80 (P): CA 66.787 66.787 65.405 1.382 RESID 80 (P): CB 29.808 29.808 31.135 -1.327 RESID 81 (S): N 112.727 112.727 112.580 0.147 RESID 81 (S): HA 4.314 4.314 4.274 0.040 RESID 81 (S): CA 60.618 60.618 60.498 0.120 RESID 81 (S): CB 63.450 63.450 63.424 0.026 RESID 81 (S): H 7.828 7.828 7.760 0.068 RESID 82 (L): N 120.918 120.918 119.700 1.218 RESID 82 (L): HA 3.874 3.874 4.597 -0.723 RESID 82 (L): CA 55.492 55.492 55.111 0.381 RESID 82 (L): CB 40.211 40.211 43.189 -2.978 RESID 82 (L): H 7.912 7.912 7.615 0.297 RESID 83 (Q): N 111.397 111.397 117.863 -6.466 RESID 83 (Q): HA 3.808 3.808 4.037 -0.229 RESID 83 (Q): CA 56.166 56.166 56.427 -0.261 RESID 83 (Q): CB 26.668 26.668 26.853 -0.185 RESID 83 (Q): H 7.458 7.458 7.579 -0.121 RESID 84 (L): N 118.520 118.520 119.764 -1.244 RESID 84 (L): HA 3.719 3.719 4.052 -0.333 RESID 84 (L): CA 54.742 54.742 55.738 -0.996 RESID 84 (L): CB 39.245 39.245 41.973 -2.728 RESID 84 (L): H 8.736 8.736 8.136 0.600 RESID 85 (D): N 126.187 126.187 123.073 3.114 RESID 85 (D): HA 4.883 4.883 4.909 -0.026 RESID 85 (D): CA 51.346 51.346 52.095 -0.749 RESID 85 (D): CB 42.948 42.948 42.654 0.294 RESID 85 (D): H 8.415 8.415 8.227 0.188 RESID 86 (P): HA 3.928 3.928 3.951 -0.023 RESID 86 (P): CA 63.638 63.638 63.672 -0.034 RESID 86 (P): CB 31.286 31.286 32.081 -0.795 RESID 87 (A): N 121.030 121.030 121.505 -0.475 RESID 87 (A): HA 4.418 4.418 4.153 0.265 RESID 87 (A): CA 52.172 52.172 53.847 -1.675 RESID 87 (A): CB 19.348 19.348 18.916 0.432 RESID 87 (A): H 8.504 8.504 8.094 0.410 RESID 88 (Q): N 119.601 119.601 112.478 7.123 RESID 88 (Q): HA 4.522 4.522 4.582 -0.060 RESID 88 (Q): CA 53.434 53.434 54.342 -0.908 RESID 88 (Q): CB 30.049 30.049 30.789 -0.740 RESID 88 (Q): H 8.125 8.125 7.469 0.656 RESID 89 (I): N 118.195 118.195 118.199 -0.004 RESID 89 (I): HA 4.969 4.969 4.986 -0.017 RESID 89 (I): CA 59.541 59.541 60.110 -0.569 RESID 89 (I): CB 39.252 39.252 39.935 -0.683 RESID 89 (I): H 8.099 8.099 8.423 -0.324 RESID 90 (Y): N 122.421 122.421 122.930 -0.509 RESID 90 (Y): HA 5.361 5.361 4.908 0.453 RESID 90 (Y): CA 56.040 56.040 57.398 -1.358 RESID 90 (Y): CB 42.826 42.826 43.744 -0.918 RESID 90 (Y): H 8.892 8.892 8.277 0.615 RESID 91 (R): N 121.043 121.043 121.214 -0.171 RESID 91 (R): HA 5.243 5.243 5.034 0.209 RESID 91 (R): CA 54.535 54.535 55.511 -0.976 RESID 91 (R): CB 33.132 33.132 32.798 0.334 RESID 91 (R): H 9.327 9.327 9.018 0.309 RESID 92 (V): N 132.287 132.287 127.550 4.737 RESID 92 (V): HA 4.924 4.924 4.884 0.040 RESID 92 (V): CA 60.905 60.905 62.386 -1.481 RESID 92 (V): CB 32.853 32.853 33.270 -0.417 RESID 92 (V): H 9.668 9.668 8.760 0.908 RESID 93 (T): N 124.468 124.468 124.188 0.280 RESID 93 (T): HA 5.264 5.264 4.673 0.591 RESID 93 (T): CA 61.616 61.616 61.939 -0.323 RESID 93 (T): CB 70.082 70.082 69.405 0.677 RESID 93 (T): H 9.381 9.381 8.742 0.639 RESID 94 (W): N 124.491 124.491 128.047 -3.556 RESID 94 (W): HA 5.666 5.666 4.955 0.711 RESID 94 (W): CA 52.205 52.205 55.055 -2.850 RESID 94 (W): CB 33.668 33.668 30.739 2.929 RESID 94 (W): H 9.071 9.071 9.178 -0.107 RESID 95 (F): N 122.179 122.179 122.782 -0.603 RESID 95 (F): HA 5.670 5.670 4.983 0.687 RESID 95 (F): CA 56.774 56.774 57.212 -0.438 RESID 95 (F): CB 39.449 39.449 40.183 -0.734 RESID 95 (F): H 9.578 9.578 8.611 0.967 RESID 96 (I): N 125.072 125.072 122.120 2.952 RESID 96 (I): HA 5.973 5.973 5.190 0.783 RESID 96 (I): CA 58.427 58.427 59.728 -1.302 RESID 96 (I): CB 45.073 45.073 40.475 4.598 RESID 96 (I): H 9.816 9.816 9.276 0.540 RESID 97 (S): N 124.020 124.020 118.077 5.943 RESID 97 (S): HA 3.623 3.623 4.800 -1.177 RESID 97 (S): CA 61.750 61.750 60.483 1.267 RESID 97 (S): CB 63.711 63.711 63.823 -0.112 RESID 97 (S): H 9.156 9.156 8.452 0.704 RESID 98 (W): N 114.829 114.829 120.780 -5.951 RESID 98 (W): HA 5.339 5.339 5.123 0.216 RESID 98 (W): CA 54.671 54.671 56.773 -2.102 RESID 98 (W): CB 34.751 34.751 32.111 2.640 RESID 98 (W): H 6.619 6.619 7.640 -1.021 RESID 99 (S): N 115.444 115.444 115.563 -0.119 RESID 99 (S): CA 58.045 58.045 55.564 2.481 RESID 99 (S): CB 61.927 61.927 64.427 -2.501 RESID 99 (S): H 8.590 8.590 8.442 0.148 RESID 100 (P): CA 61.925 61.925 63.446 -1.521 RESID 100 (P): CB 34.796 34.796 32.307 2.489 RESID 101 (C): N 121.768 121.768 115.579 6.189 RESID 101 (C): CA 58.659 58.659 58.800 -0.141 RESID 101 (C): CB 30.189 30.189 29.750 0.439 RESID 101 (C): H 8.686 8.686 8.151 0.535 RESID 102 (F): N 115.031 115.031 122.707 -7.676 RESID 102 (F): CA 58.960 58.960 57.171 1.789 RESID 102 (F): CB 40.157 40.157 41.906 -1.749 RESID 102 (F): H 9.318 9.318 8.154 1.164 RESID 103 (S): N 119.552 119.552 122.524 -2.972 RESID 103 (S): HA 3.713 3.713 4.101 -0.388 RESID 103 (S): CA 63.368 63.368 61.875 1.493 RESID 103 (S): CB 60.539 60.539 63.236 -2.697 RESID 103 (S): H 10.858 10.858 8.692 2.166 RESID 104 (W): N 117.909 117.909 120.101 -2.192 RESID 104 (W): HA 3.776 3.776 4.835 -1.059 RESID 104 (W): CA 59.214 59.214 57.790 1.424 RESID 104 (W): CB 27.886 27.886 29.678 -1.792 RESID 104 (W): H 7.880 7.880 8.361 -0.481 RESID 105 (G): N 106.359 106.359 108.237 -1.878 RESID 105 (G): CA 46.081 46.081 47.147 -1.066 RESID 105 (G): H 7.468 7.468 8.997 -1.529 RESID 106 (C): N 120.359 120.359 121.569 -1.210 RESID 106 (C): HA 3.859 3.859 4.497 -0.638 RESID 106 (C): CA 67.102 67.102 61.813 5.289 RESID 106 (C): CB 28.718 28.718 26.073 2.645 RESID 106 (C): H 7.366 7.366 8.524 -1.158 RESID 107 (A): N 119.725 119.725 123.503 -3.778 RESID 107 (A): HA 3.865 3.865 4.041 -0.176 RESID 107 (A): CA 56.934 56.934 55.185 1.749 RESID 107 (A): CB 18.443 18.443 17.979 0.465 RESID 107 (A): H 8.719 8.719 8.605 0.114 RESID 108 (G): N 103.829 103.829 107.684 -3.855 RESID 108 (G): CA 46.894 46.894 47.395 -0.500 RESID 108 (G): H 8.555 8.555 8.107 0.449 RESID 109 (E): N 123.162 123.162 122.505 0.657 RESID 109 (E): HA 4.266 4.266 4.081 0.185 RESID 109 (E): CA 59.292 59.292 59.465 -0.173 RESID 109 (E): CB 30.382 30.382 29.397 0.985 RESID 109 (E): H 8.023 8.023 7.765 0.258 RESID 110 (V): N 121.866 121.866 119.834 2.032 RESID 110 (V): HA 3.699 3.699 3.533 0.166 RESID 110 (V): CA 67.043 67.043 66.659 0.384 RESID 110 (V): CB 31.006 31.006 31.639 -0.633 RESID 110 (V): H 8.942 8.942 7.730 1.212 RESID 111 (R): N 120.587 120.587 119.836 0.751 RESID 111 (R): HA 3.786 3.786 3.790 -0.004 RESID 111 (R): CA 60.081 60.081 59.683 0.398 RESID 111 (R): CB 29.175 29.175 29.938 -0.763 RESID 111 (R): H 8.653 8.653 8.341 0.312 RESID 112 (A): N 120.687 120.687 120.807 -0.120 RESID 112 (A): HA 4.134 4.134 4.029 0.105 RESID 112 (A): CA 55.418 55.418 55.082 0.336 RESID 112 (A): CB 17.991 17.991 17.990 0.001 RESID 112 (A): H 7.875 7.875 8.158 -0.283 RESID 113 (F): N 118.950 118.950 119.678 -0.728 RESID 113 (F): HA 4.337 4.337 4.292 0.045 RESID 113 (F): CA 61.376 61.376 61.447 -0.070 RESID 113 (F): CB 39.387 39.387 39.069 0.318 RESID 113 (F): H 8.139 8.139 7.558 0.581 RESID 114 (L): N 120.595 120.595 119.237 1.358 RESID 114 (L): HA 3.800 3.800 3.817 -0.017 RESID 114 (L): CA 57.133 57.133 57.951 -0.818 RESID 114 (L): CB 40.909 40.909 41.241 -0.332 RESID 114 (L): H 8.639 8.639 8.183 0.456 RESID 115 (Q): N 117.666 117.666 117.596 0.070 RESID 115 (Q): HA 4.023 4.023 4.008 0.015 RESID 115 (Q): CA 58.386 58.386 58.822 -0.436 RESID 115 (Q): CB 28.538 28.538 28.503 0.035 RESID 115 (Q): H 8.167 8.167 8.530 -0.363 RESID 116 (E): N 115.380 115.380 116.100 -0.720 RESID 116 (E): HA 4.322 4.322 4.456 -0.134 RESID 116 (E): CA 57.062 57.062 55.942 1.120 RESID 116 (E): CB 30.715 30.715 29.387 1.328 RESID 116 (E): H 7.448 7.448 7.837 -0.389 RESID 117 (N): N 119.831 119.831 117.831 2.000 RESID 117 (N): HA 5.065 5.065 4.889 0.176 RESID 117 (N): CA 52.185 52.185 53.009 -0.824 RESID 117 (N): CB 38.246 38.246 39.891 -1.645 RESID 117 (N): H 7.632 7.632 8.101 -0.469 RESID 118 (T): N 111.041 111.041 117.008 -5.967 RESID 118 (T): HA 4.317 4.317 3.925 0.392 RESID 118 (T): CA 64.081 64.081 65.557 -1.476 RESID 118 (T): CB 68.767 68.767 68.787 -0.020 RESID 118 (T): H 8.054 8.054 7.840 0.214 RESID 119 (H): N 120.403 120.403 115.993 4.410 RESID 119 (H): HA 4.289 4.289 4.613 -0.324 RESID 119 (H): CA 56.601 56.601 55.904 0.697 RESID 119 (H): CB 30.320 30.320 29.119 1.201 RESID 119 (H): H 9.248 9.248 8.187 1.061 RESID 120 (V): N 120.001 120.001 119.628 0.373 RESID 120 (V): HA 4.526 4.526 4.558 -0.032 RESID 120 (V): CA 61.890 61.890 60.763 1.127 RESID 120 (V): CB 32.995 32.995 33.221 -0.227 RESID 120 (V): H 7.379 7.379 7.935 -0.556 RESID 121 (R): N 125.312 125.312 127.981 -2.669 RESID 121 (R): HA 4.810 4.810 4.508 0.302 RESID 121 (R): CA 53.067 53.067 54.278 -1.211 RESID 121 (R): CB 30.580 30.580 32.484 -1.904 RESID 121 (R): H 8.775 8.775 8.466 0.309 RESID 122 (L): N 125.483 125.483 123.693 1.790 RESID 122 (L): HA 5.160 5.160 5.060 0.100 RESID 122 (L): CA 53.301 53.301 53.374 -0.073 RESID 122 (L): CB 46.672 46.672 44.971 1.702 RESID 122 (L): H 9.345 9.345 8.522 0.823 RESID 123 (R): N 127.748 127.748 124.376 3.372 RESID 123 (R): HA 4.736 4.736 4.330 0.406 RESID 123 (R): CA 54.167 54.167 52.787 1.380 RESID 123 (R): CB 32.812 32.812 30.122 2.690 RESID 123 (R): H 9.053 9.053 8.190 0.863 RESID 124 (I): N 123.665 123.665 124.523 -0.858 RESID 124 (I): HA 4.442 4.442 4.133 0.309 RESID 124 (I): CA 60.759 60.759 60.070 0.689 RESID 124 (I): CB 41.893 41.893 39.648 2.245 RESID 124 (I): H 9.019 9.019 8.345 0.674 RESID 125 (F): N 126.320 126.320 127.324 -1.004 RESID 125 (F): HA 5.165 5.165 5.442 -0.277 RESID 125 (F): CA 55.914 55.914 55.688 0.226 RESID 125 (F): CB 40.819 40.819 41.218 -0.398 RESID 125 (F): H 9.359 9.359 8.109 1.250 RESID 126 (A): N 124.526 124.526 127.988 -3.462 RESID 126 (A): HA 5.816 5.816 5.070 0.746 RESID 126 (A): CA 48.870 48.870 50.453 -1.583 RESID 126 (A): CB 20.334 20.334 19.486 0.848 RESID 126 (A): H 9.091 9.091 8.522 0.569 RESID 127 (A): N 126.272 126.272 130.724 -4.452 RESID 127 (A): HA 4.751 4.751 4.447 0.304 RESID 127 (A): CA 55.468 55.468 54.140 1.328 RESID 127 (A): CB 19.605 19.605 19.939 -0.334 RESID 127 (A): H 9.049 9.049 9.084 -0.035 RESID 128 (R): N 108.570 108.570 117.269 -8.699 RESID 128 (R): CA 54.414 54.414 53.913 0.501 RESID 128 (R): CB 37.206 37.206 33.380 3.826 RESID 128 (R): H 6.741 6.741 8.008 -1.267 RESID 129 (I): N 121.285 121.285 121.317 -0.032 RESID 129 (I): HA 4.291 4.291 4.164 0.127 RESID 129 (I): CA 60.867 60.867 60.986 -0.119 RESID 129 (I): CB 38.829 38.829 39.160 -0.331 RESID 129 (I): H 8.340 8.340 8.141 0.199 RESID 130 (Y): N 130.143 130.143 126.693 3.450 RESID 130 (Y): HA 5.335 5.335 4.621 0.714 RESID 130 (Y): CA 56.926 56.926 57.777 -0.851 RESID 130 (Y): CB 38.163 38.163 40.751 -2.588 RESID 130 (Y): H 8.870 8.870 8.386 0.484 RESID 131 (D): N 123.662 123.662 124.379 -0.717 RESID 131 (D): HA 3.667 3.667 4.829 -1.162 RESID 131 (D): CA 54.713 54.713 53.568 1.145 RESID 131 (D): CB 38.901 38.901 42.478 -3.577 RESID 131 (D): H 8.123 8.123 8.072 0.051 RESID 132 (Y): N 116.852 116.852 115.303 1.549 RESID 132 (Y): HA 3.915 3.915 4.706 -0.791 RESID 132 (Y): CA 59.468 59.468 58.253 1.215 RESID 132 (Y): CB 39.037 39.037 38.554 0.483 RESID 132 (Y): H 6.448 6.448 8.664 -2.216 RESID 133 (D): N 116.930 116.930 122.128 -5.198 RESID 133 (D): CA 50.165 50.165 51.037 -0.872 RESID 133 (D): CB 42.782 42.782 40.877 1.905 RESID 133 (D): H 7.005 7.005 7.646 -0.641 RESID 134 (P): HA 4.103 4.103 4.337 -0.234 RESID 134 (P): CA 63.701 63.701 64.232 -0.531 RESID 134 (P): CB 32.090 32.090 31.781 0.309 RESID 135 (L): N 120.252 120.252 117.752 2.500 RESID 135 (L): HA 4.698 4.698 3.788 0.910 RESID 135 (L): CA 54.381 54.381 57.140 -2.759 RESID 135 (L): CB 39.744 39.744 41.533 -1.789 RESID 135 (L): H 8.456 8.456 7.668 0.788 RESID 136 (Y): N 117.432 117.432 119.045 -1.613 RESID 136 (Y): HA 4.061 4.061 3.861 0.200 RESID 136 (Y): CA 61.058 61.058 60.692 0.366 RESID 136 (Y): CB 37.580 37.580 37.510 0.070 RESID 136 (Y): H 8.028 8.028 7.571 0.457 RESID 137 (K): N 122.000 122.000 119.091 2.909 RESID 137 (K): CA 60.299 60.299 59.617 0.682 RESID 137 (K): CB 30.798 30.798 31.744 -0.946 RESID 137 (K): H 7.503 7.503 8.150 -0.647 RESID 138 (E): N 121.833 121.833 119.100 2.733 RESID 138 (E): CA 59.841 59.841 58.911 0.930 RESID 138 (E): CB 27.469 27.469 29.190 -1.721 RESID 138 (E): H 8.752 8.752 7.749 1.003 RESID 139 (A): N 119.592 119.592 122.990 -3.398 RESID 139 (A): HA 3.846 3.846 4.083 -0.237 RESID 139 (A): CA 55.140 55.140 54.771 0.369 RESID 139 (A): CB 20.255 20.255 18.518 1.737 RESID 139 (A): H 7.682 7.682 7.453 0.229 RESID 140 (L): N 116.268 116.268 119.730 -3.462 RESID 140 (L): CA 58.193 58.193 57.914 0.279 RESID 140 (L): CB 41.095 41.095 41.795 -0.700 RESID 140 (L): H 7.175 7.175 7.781 -0.606 RESID 141 (Q): N 117.550 117.550 118.170 -0.620 RESID 141 (Q): HA 3.719 3.719 3.998 -0.279 RESID 141 (Q): CA 59.051 59.051 58.411 0.640 RESID 141 (Q): CB 27.594 27.594 28.489 -0.895 RESID 141 (Q): H 8.322 8.322 7.558 0.764 RESID 142 (M): N 118.520 118.520 120.355 -1.835 RESID 142 (M): HA 4.135 4.135 4.051 0.084 RESID 142 (M): CA 59.051 59.051 58.477 0.574 RESID 142 (M): CB 33.170 33.170 32.371 0.799 RESID 142 (M): H 8.241 8.241 8.228 0.013 RESID 143 (L): N 118.659 118.659 119.821 -1.162 RESID 143 (L): HA 4.292 4.292 3.848 0.444 RESID 143 (L): CA 58.115 58.115 57.873 0.242 RESID 143 (L): CB 41.377 41.377 41.620 -0.243 RESID 143 (L): H 7.932 7.932 8.278 -0.346 RESID 144 (R): N 121.294 121.294 119.764 1.530 RESID 144 (R): HA 4.426 4.426 3.873 0.553 RESID 144 (R): CA 58.989 58.989 59.503 -0.514 RESID 144 (R): CB 28.108 28.108 29.789 -1.681 RESID 144 (R): H 7.968 7.968 7.676 0.292 RESID 145 (D): N 122.553 122.553 119.429 3.124 RESID 145 (D): HA 4.429 4.429 4.391 0.038 RESID 145 (D): CA 56.578 56.578 56.740 -0.162 RESID 145 (D): CB 39.590 39.590 40.646 -1.056 RESID 145 (D): H 8.868 8.868 7.801 1.067 RESID 146 (A): N 120.102 120.102 118.907 1.195 RESID 146 (A): HA 4.418 4.418 4.187 0.231 RESID 146 (A): CA 52.034 52.034 52.734 -0.700 RESID 146 (A): CB 19.295 19.295 19.697 -0.402 RESID 146 (A): H 7.737 7.737 7.873 -0.136 RESID 147 (G): N 105.039 105.039 105.215 -0.176 RESID 147 (G): CA 44.864 44.864 44.867 -0.003 RESID 147 (G): H 7.966 7.966 8.018 -0.052 RESID 148 (A): N 124.181 124.181 124.345 -0.164 RESID 148 (A): HA 4.689 4.689 3.993 0.696 RESID 148 (A): CA 51.459 51.459 52.694 -1.235 RESID 148 (A): CB 18.479 18.479 19.666 -1.188 RESID 148 (A): H 8.051 8.051 7.726 0.325 RESID 149 (Q): N 122.185 122.185 119.222 2.963 RESID 149 (Q): HA 4.439 4.439 4.634 -0.195 RESID 149 (Q): CA 54.955 54.955 54.619 0.336 RESID 149 (Q): CB 29.421 29.421 31.062 -1.641 RESID 149 (Q): H 7.953 7.953 7.815 0.138 RESID 150 (V): N 127.399 127.399 124.171 3.228 RESID 150 (V): HA 4.752 4.752 4.485 0.267 RESID 150 (V): CA 61.439 61.439 61.073 0.366 RESID 150 (V): CB 33.178 33.178 33.397 -0.219 RESID 150 (V): H 8.658 8.658 8.366 0.292 RESID 151 (S): N 120.616 120.616 119.705 0.911 RESID 151 (S): HA 5.179 5.179 4.853 0.326 RESID 151 (S): CA 56.981 56.981 56.764 0.217 RESID 151 (S): CB 66.538 66.538 66.611 -0.073 RESID 151 (S): H 8.737 8.737 8.326 0.411 RESID 152 (I): N 123.180 123.180 123.495 -0.315 RESID 152 (I): HA 5.147 5.147 4.601 0.546 RESID 152 (I): CA 56.518 56.518 60.328 -3.809 RESID 152 (I): CB 37.080 37.080 38.281 -1.201 RESID 152 (I): H 8.672 8.672 8.912 -0.240 RESID 153 (M): N 123.477 123.477 129.108 -5.631 RESID 153 (M): HA 3.886 3.886 4.346 -0.460 RESID 153 (M): CA 59.053 59.053 56.669 2.384 RESID 153 (M): CB 34.793 34.793 33.017 1.776 RESID 153 (M): H 8.314 8.314 8.165 0.149 RESID 154 (T): N 117.621 117.621 115.422 2.199 RESID 154 (T): HA 4.951 4.951 4.766 0.185 RESID 154 (T): CA 60.436 60.436 59.298 1.138 RESID 154 (T): CB 72.370 72.370 72.075 0.295 RESID 154 (T): H 9.630 9.630 7.920 1.710 RESID 155 (Y): N 121.751 121.751 123.217 -1.466 RESID 155 (Y): HA 4.099 4.099 4.073 0.026 RESID 155 (Y): CA 64.439 64.439 62.101 2.338 RESID 155 (Y): CB 39.286 39.286 38.267 1.019 RESID 155 (Y): H 9.769 9.769 9.131 0.638 RESID 156 (D): N 115.555 115.555 117.232 -1.677 RESID 156 (D): HA 4.108 4.108 4.104 0.004 RESID 156 (D): CA 58.260 58.260 58.099 0.161 RESID 156 (D): CB 40.618 40.618 40.453 0.165 RESID 156 (D): H 8.230 8.230 8.590 -0.360 RESID 157 (E): N 117.678 117.678 119.520 -1.842 RESID 157 (E): HA 3.870 3.870 3.945 -0.075 RESID 157 (E): CA 60.507 60.507 59.268 1.239 RESID 157 (E): CB 31.048 31.048 29.471 1.577 RESID 157 (E): H 7.470 7.470 7.529 -0.059 RESID 158 (F): N 119.869 119.869 119.680 0.189 RESID 158 (F): HA 3.829 3.829 4.109 -0.280 RESID 158 (F): CA 62.776 62.776 61.853 0.923 RESID 158 (F): CB 39.907 39.907 38.968 0.939 RESID 158 (F): H 8.077 8.077 8.474 -0.397 RESID 159 (K): N 118.859 118.859 119.822 -0.963 RESID 159 (K): HA 3.917 3.917 3.878 0.039 RESID 159 (K): CA 59.231 59.231 59.901 -0.670 RESID 159 (K): CB 31.963 31.963 32.187 -0.224 RESID 159 (K): H 8.273 8.273 7.890 0.383 RESID 160 (H): N 115.889 115.889 118.916 -3.027 RESID 160 (H): HA 4.159 4.159 4.493 -0.334 RESID 160 (H): CA 59.981 59.981 58.841 1.140 RESID 160 (H): CB 27.930 27.930 29.692 -1.762 RESID 160 (H): H 7.695 7.695 7.728 -0.033 RESID 161 (C): N 118.188 118.188 117.922 0.266 RESID 161 (C): HA 3.789 3.789 3.098 0.691 RESID 161 (C): CA 63.794 63.794 63.161 0.633 RESID 161 (C): CB 27.886 27.886 26.553 1.333 RESID 161 (C): H 7.885 7.885 8.083 -0.198 RESID 162 (W): N 122.741 122.741 122.143 0.598 RESID 162 (W): HA 3.764 3.764 3.413 0.351 RESID 162 (W): CA 59.717 59.717 59.623 0.094 RESID 162 (W): CB 28.593 28.593 29.143 -0.550 RESID 162 (W): H 8.040 8.040 7.751 0.289 RESID 163 (D): N 113.796 113.796 117.174 -3.378 RESID 163 (D): HA 4.126 4.126 3.181 0.945 RESID 163 (D): CA 56.929 56.929 55.153 1.776 RESID 163 (D): CB 40.535 40.535 39.187 1.348 RESID 163 (D): H 8.319 8.319 7.795 0.524 RESID 164 (T): N 112.008 112.008 113.727 -1.719 RESID 164 (T): HA 3.803 3.803 3.930 -0.127 RESID 164 (T): CA 65.164 65.164 64.159 1.005 RESID 164 (T): CB 70.171 70.171 69.187 0.984 RESID 164 (T): H 7.494 7.494 7.474 0.020 RESID 165 (F): N 115.079 115.079 118.154 -3.075 RESID 165 (F): HA 4.535 4.535 4.549 -0.014 RESID 165 (F): CA 57.969 57.969 57.194 0.775 RESID 165 (F): CB 40.368 40.368 41.100 -0.732 RESID 165 (F): H 8.235 8.235 7.141 1.094 RESID 166 (V): N 118.432 118.432 118.552 -0.120 RESID 166 (V): HA 4.025 4.025 4.311 -0.286 RESID 166 (V): CA 61.001 61.001 60.246 0.755 RESID 166 (V): CB 31.355 31.355 34.215 -2.860 RESID 166 (V): H 6.838 6.838 7.067 -0.229 RESID 167 (D): N 126.263 126.263 128.148 -1.885 RESID 167 (D): HA 3.848 3.848 4.527 -0.679 RESID 167 (D): CA 51.630 51.630 53.864 -2.234 RESID 167 (D): CB 38.080 38.080 39.554 -1.474 RESID 167 (D): H 8.498 8.498 8.379 0.119 RESID 168 (H): N 119.890 119.890 115.108 4.782 RESID 168 (H): HA 4.346 4.346 4.381 -0.035 RESID 168 (H): CA 56.575 56.575 57.292 -0.717 RESID 168 (H): CB 32.462 32.462 29.730 2.732 RESID 168 (H): H 6.977 6.977 8.249 -1.272 RESID 169 (Q): N 119.254 119.254 113.129 6.125 RESID 169 (Q): HA 3.723 3.723 3.993 -0.270 RESID 169 (Q): CA 56.770 56.770 56.884 -0.114 RESID 169 (Q): CB 26.521 26.521 27.475 -0.954 RESID 169 (Q): H 9.126 9.126 8.783 0.343 RESID 170 (G): N 111.911 111.911 103.698 8.213 RESID 170 (G): CA 44.824 44.824 44.040 0.784 RESID 170 (G): H 11.556 11.556 6.465 5.090 RESID 171 (C): N 123.390 123.390 120.120 3.270 RESID 171 (C): HA 4.716 4.716 5.114 -0.398 RESID 171 (C): CA 57.785 57.785 55.237 2.547 RESID 171 (C): CB 27.904 27.904 30.043 -2.139 RESID 171 (C): H 8.044 8.044 7.078 0.966 RESID 172 (P): HA 4.618 4.618 4.754 -0.136 RESID 172 (P): CA 61.858 61.858 62.619 -0.761 RESID 172 (P): CB 32.529 32.529 32.481 0.048 RESID 173 (F): N 121.101 121.101 119.395 1.706 RESID 173 (F): HA 2.656 2.656 4.229 -1.573 RESID 173 (F): CA 57.541 57.541 56.275 1.266 RESID 173 (F): CB 38.746 38.746 39.811 -1.065 RESID 173 (F): H 8.842 8.842 8.110 0.732 RESID 174 (Q): N 129.493 129.493 126.148 3.345 RESID 174 (Q): HA 4.317 4.317 4.217 0.100 RESID 174 (Q): CA 50.795 50.795 52.948 -2.153 RESID 174 (Q): CB 29.097 29.097 28.653 0.444 RESID 174 (Q): H 7.250 7.250 8.039 -0.789 RESID 175 (P): HA 2.914 2.914 3.917 -1.003 RESID 175 (P): CA 62.423 62.423 62.302 0.121 RESID 176 (W): N 118.133 118.133 120.388 -2.255 RESID 176 (W): HA 4.633 4.633 4.849 -0.216 RESID 176 (W): CA 55.162 55.162 55.046 0.116 RESID 176 (W): CB 28.889 28.889 29.686 -0.798 RESID 176 (W): H 5.591 5.591 7.399 -1.808 RESID 177 (D): N 121.814 121.814 125.153 -3.339 RESID 177 (D): HA 4.397 4.397 4.363 0.034 RESID 177 (D): CA 56.172 56.172 56.175 -0.003 RESID 177 (D): CB 40.675 40.675 39.522 1.153 RESID 177 (D): H 8.848 8.848 8.850 -0.002 RESID 178 (G): N 111.875 111.875 109.677 2.198 RESID 178 (G): CA 45.666 45.666 45.364 0.302 RESID 178 (G): H 8.987 8.987 8.181 0.806 RESID 179 (L): N 121.470 121.470 123.031 -1.561 RESID 179 (L): HA 4.488 4.488 3.845 0.643 RESID 179 (L): CA 60.782 60.782 58.429 2.353 RESID 179 (L): CB 42.229 42.229 41.469 0.760 RESID 179 (L): H 7.148 7.148 8.218 -1.070 RESID 180 (D): N 119.476 119.476 118.524 0.952 RESID 180 (D): HA 4.492 4.492 4.183 0.309 RESID 180 (D): CA 57.939 57.939 57.987 -0.048 RESID 180 (D): CB 40.713 40.713 40.272 0.441 RESID 180 (D): H 8.874 8.874 8.561 0.313 RESID 181 (E): N 122.379 122.379 119.657 2.722 RESID 181 (E): HA 4.012 4.012 4.013 -0.001 RESID 181 (E): CA 59.969 59.969 59.537 0.432 RESID 181 (E): CB 28.926 28.926 29.557 -0.631 RESID 181 (E): H 8.712 8.712 7.799 0.913 RESID 182 (H): N 118.572 118.572 118.486 0.086 RESID 182 (H): HA 4.754 4.754 4.288 0.466 RESID 182 (H): CA 59.029 59.029 59.397 -0.368 RESID 182 (H): CB 28.848 28.848 29.646 -0.798 RESID 182 (H): H 8.854 8.854 8.542 0.312 RESID 183 (S): N 116.329 116.329 114.638 1.691 RESID 183 (S): HA 4.554 4.554 4.144 0.410 RESID 183 (S): CA 63.604 63.604 62.432 1.172 RESID 183 (S): CB 65.216 65.216 62.559 2.657 RESID 183 (S): H 8.665 8.665 8.619 0.046 RESID 184 (Q): N 122.215 122.215 120.173 2.042 RESID 184 (Q): HA 4.247 4.247 4.052 0.195 RESID 184 (Q): CA 58.960 58.960 58.705 0.255 RESID 184 (Q): CB 28.935 28.935 28.536 0.399 RESID 184 (Q): H 8.714 8.714 7.650 1.064 RESID 185 (A): N 124.432 124.432 122.352 2.080 RESID 185 (A): HA 4.284 4.284 4.120 0.164 RESID 185 (A): CA 55.469 55.469 54.781 0.688 RESID 185 (A): CB 18.374 18.374 18.423 -0.049 RESID 185 (A): H 8.258 8.258 7.760 0.498 RESID 186 (L): N 119.941 119.941 119.165 0.776 RESID 186 (L): HA 4.212 4.212 3.846 0.366 RESID 186 (L): CA 58.216 58.216 58.353 -0.137 RESID 186 (L): CB 42.764 42.764 41.617 1.147 RESID 186 (L): H 8.953 8.953 8.705 0.248 RESID 187 (S): N 116.987 116.987 113.395 3.592 RESID 187 (S): HA 4.039 4.039 4.089 -0.050 RESID 187 (S): CA 63.302 63.302 62.135 1.167 RESID 187 (S): CB 62.760 62.760 62.789 -0.029 RESID 187 (S): H 8.935 8.935 8.502 0.433 RESID 188 (G): N 110.215 110.215 107.817 2.398 RESID 188 (G): CA 47.154 47.154 46.754 0.400 RESID 188 (G): H 8.228 8.228 7.812 0.416 RESID 189 (R): N 122.994 122.994 122.456 0.538 RESID 189 (R): HA 4.237 4.237 4.152 0.085 RESID 189 (R): CA 59.559 59.559 58.928 0.631 RESID 189 (R): CB 30.395 30.395 30.168 0.227 RESID 189 (R): H 7.838 7.838 7.628 0.210 RESID 190 (L): N 119.765 119.765 119.909 -0.144 RESID 190 (L): HA 4.238 4.238 4.209 0.029 RESID 190 (L): CA 58.219 58.219 57.792 0.427 RESID 190 (L): CB 41.242 41.242 41.978 -0.737 RESID 190 (L): H 8.791 8.791 7.811 0.980 RESID 191 (R): N 118.427 118.427 118.874 -0.447 RESID 191 (R): HA 4.043 4.043 4.132 -0.089 RESID 191 (R): CA 59.782 59.782 58.866 0.916 RESID 191 (R): CB 30.191 30.191 30.274 -0.083 RESID 191 (R): H 8.305 8.305 7.957 0.348 RESID 192 (A): N 119.414 119.414 122.649 -3.235 RESID 192 (A): HA 4.217 4.217 4.092 0.125 RESID 192 (A): CA 54.716 54.716 54.766 -0.050 RESID 192 (A): CB 18.165 18.165 18.814 -0.649 RESID 192 (A): H 7.414 7.414 7.724 -0.310 RESID 193 (I): N 118.949 118.949 118.851 0.098 RESID 193 (I): HA 3.770 3.770 3.823 -0.053 RESID 193 (I): CA 64.838 64.838 64.291 0.547 RESID 193 (I): CB 39.446 39.446 38.444 1.002 RESID 193 (I): H 7.896 7.896 7.819 0.077 RESID 194 (L): N 116.435 116.435 118.083 -1.648 RESID 194 (L): HA 4.273 4.273 4.412 -0.139 RESID 194 (L): CA 55.713 55.713 54.100 1.613 RESID 194 (L): CB 40.471 40.471 42.630 -2.159 RESID 194 (L): H 8.296 8.296 7.799 0.497 RESID 195 (Q): N 118.580 118.580 115.728 2.852 RESID 195 (Q): HA 4.335 4.335 3.884 0.451 RESID 195 (Q): CA 56.417 56.417 58.688 -2.271 RESID 195 (Q): CB 28.598 28.598 26.846 1.752 RESID 195 (Q): H 7.921 7.921 8.361 -0.440 RESID 196 (N): N 118.941 118.941 117.747 1.194 RESID 196 (N): HA 4.702 4.702 4.908 -0.206 RESID 196 (N): CA 53.450 53.450 52.916 0.534 RESID 196 (N): CB 38.825 38.825 40.317 -1.492 RESID 196 (N): H 8.078 8.078 8.517 -0.439 RESID 197 (Q): N 120.984 120.984 120.609 0.375 RESID 197 (Q): HA 4.356 4.356 4.413 -0.057 RESID 197 (Q): CA 56.166 56.166 55.894 0.272 RESID 197 (Q): CB 29.496 29.496 28.866 0.631 RESID 197 (Q): H 8.526 8.526 8.594 -0.068 RESID 198 (G): N 109.565 109.565 107.279 2.286 RESID 198 (G): CA 45.384 45.384 44.732 0.652 RESID 198 (G): H 8.467 8.467 8.123 0.344 N HA C CA CB H RESID 3 (A): 0.506 -0.118 ----- 0.031 0.054 0.411 RESID 4 (S): 0.439 0.315 ----- -2.609 1.455 0.091 RESID 5 (P): ----- 0.045 ----- 0.161 0.195 ----- RESID 6 (A): 3.986 0.356 ----- -0.350 0.671 -0.002 RESID 7 (S): -3.620 -0.053 ----- -0.223 -0.475 -0.716 RESID 8 (G): -1.554 ----- ----- 0.702 ----- -0.174 RESID 9 (P): ----- -0.060 ----- 0.458 -0.593 ----- RESID 10 (R): 0.442 -0.168 ----- 1.043 -1.235 0.217 RESID 11 (H): ----- 0.022 ----- 0.462 0.437 ----- RESID 12 (L): 1.586 ----- ----- 0.750 1.389 0.138 RESID 13 (M): 2.666 -0.360 ----- -1.950 2.098 0.659 RESID 14 (D): 6.948 -0.791 ----- -0.876 0.492 0.023 RESID 15 (P): ----- -0.356 ----- -0.068 -0.488 ----- RESID 16 (H): -1.582 -0.128 ----- -1.220 -0.372 0.004 RESID 17 (I): 4.181 -0.120 ----- -1.125 -0.757 -0.742 RESID 18 (F): -0.674 -0.294 ----- 1.314 -0.112 -0.416 RESID 19 (T): -1.611 -0.254 ----- 0.010 -0.351 0.363 RESID 20 (S): -2.291 0.006 ----- -0.898 1.009 -0.427 RESID 21 (N): -4.629 0.267 ----- 2.109 3.868 -0.240 RESID 22 (F): 2.367 -0.173 ----- -0.499 -1.461 0.505 RESID 23 (N): -5.650 0.428 ----- 0.800 -1.800 -1.257 RESID 24 (N): -2.019 0.215 ----- -0.236 -0.456 -0.492 RESID 25 (G): -3.796 ----- ----- 0.078 ----- 0.337 RESID 26 (I): -0.567 -0.120 ----- 1.372 0.393 -0.577 RESID 27 (G): 2.997 ----- ----- 0.331 ----- 0.291 RESID 28 (R): -2.009 ----- ----- -1.226 ----- -1.716 RESID 29 (H): ----- ----- ----- 1.400 0.108 -0.416 RESID 30 (K): -3.616 -0.098 ----- 0.980 1.497 0.390 RESID 31 (T): 3.045 0.419 ----- -1.020 ----- 1.351 RESID 32 (Y): -0.879 0.019 ----- -0.239 2.573 -0.482 RESID 33 (L): 1.938 -0.192 ----- 1.502 1.461 0.078 RESID 34 (C): 0.042 0.036 ----- 1.296 1.896 0.671 RESID 35 (Y): -2.035 1.092 ----- -0.483 2.646 0.652 RESID 36 (E): -6.907 0.579 ----- 1.470 -0.239 0.055 RESID 37 (V): -1.750 0.577 ----- 0.216 1.098 0.500 RESID 38 (E): -2.050 0.127 ----- -1.019 1.686 0.571 RESID 39 (R): 0.469 1.114 ----- 0.822 0.258 0.891 RESID 40 (L): 4.269 -0.255 ----- 0.379 -2.522 0.907 RESID 41 (D): 3.723 0.106 ----- -0.628 -1.105 0.221 RESID 42 (N): 1.269 -0.017 ----- 0.248 -0.113 0.062 RESID 43 (G): 3.335 ----- ----- 0.388 ----- 0.303 RESID 44 (T): -3.710 0.065 ----- -0.512 1.323 0.127 RESID 45 (S): -3.970 0.303 ----- 0.229 1.049 -0.177 RESID 46 (V): -2.011 0.092 ----- 0.543 0.749 0.074 RESID 47 (K): -0.343 -0.271 ----- 2.156 -0.639 0.397 RESID 48 (M): -2.086 0.534 ----- -0.579 -2.170 0.134 RESID 49 (D): 2.522 -0.108 ----- 0.446 -0.311 -0.067 RESID 50 (Q): -3.167 ----- ----- ----- ----- 0.575 RESID 51 (H): ----- 0.349 ----- -1.316 ----- -0.400 RESID 52 (R): 0.860 1.004 ----- 0.404 0.619 0.140 RESID 53 (G): 3.329 ----- ----- 0.400 ----- 0.445 RESID 54 (F): -2.408 0.383 ----- -0.847 2.591 0.629 RESID 55 (L): -0.924 0.003 ----- 0.215 0.285 0.517 RESID 56 (H): 0.469 0.275 ----- 0.202 -0.024 0.194 RESID 57 (N): -1.567 -0.002 ----- 1.524 -1.139 0.569 RESID 58 (Q): 4.753 0.589 ----- -3.069 1.848 0.890 RESID 59 (A): ----- 0.261 ----- -0.978 1.394 ----- RESID 60 (K): 1.367 -0.663 ----- -0.317 -0.278 -0.020 RESID 61 (N): 0.936 -0.438 ----- -0.338 0.104 0.237 RESID 62 (L): 9.227 -0.290 ----- 0.170 -0.772 1.254 RESID 63 (L): 2.041 -0.028 ----- -0.243 0.151 0.045 RESID 64 (C): -4.402 -0.366 ----- -1.104 0.404 -0.257 RESID 65 (G): 0.058 ----- ----- 1.470 ----- 0.216 RESID 66 (F): 1.535 -0.573 ----- -0.228 -0.171 0.837 RESID 67 (Y): 5.413 -0.073 ----- 0.939 0.124 2.250 RESID 69 (R): 1.488 ----- ----- 2.114 0.191 -0.003 RESID 70 (H): 7.217 0.052 ----- 1.558 -0.558 0.389 RESID 71 (A): 1.262 -0.822 ----- 1.201 -1.311 0.052 RESID 72 (E): 1.324 -0.831 ----- 2.174 -0.304 4.342 RESID 73 (L): -6.843 -0.418 ----- -1.997 -2.141 -1.431 RESID 74 (R): -0.307 ----- ----- 0.404 -0.577 0.116 RESID 75 (F): 0.063 -0.687 ----- 2.503 -0.934 0.658 RESID 76 (L): -2.099 0.087 ----- 0.443 -2.666 -0.674 RESID 77 (D): -1.357 -0.129 ----- -0.276 -0.646 0.579 RESID 78 (L): -1.426 -0.081 ----- -0.252 -0.163 -0.434 RESID 79 (V): -0.989 -0.449 ----- 0.512 0.356 0.036 RESID 80 (P): ----- -0.370 ----- 1.382 -1.327 ----- RESID 81 (S): 0.147 0.040 ----- 0.120 0.026 0.068 RESID 82 (L): 1.218 -0.723 ----- 0.381 -2.978 0.297 RESID 83 (Q): -6.466 -0.229 ----- -0.261 -0.185 -0.121 RESID 84 (L): -1.244 -0.333 ----- -0.996 -2.728 0.600 RESID 85 (D): 3.114 -0.026 ----- -0.749 0.294 0.188 RESID 86 (P): ----- -0.023 ----- -0.034 -0.795 ----- RESID 87 (A): -0.475 0.265 ----- -1.675 0.432 0.410 RESID 88 (Q): 7.123 -0.060 ----- -0.908 -0.740 0.656 RESID 89 (I): -0.004 -0.017 ----- -0.569 -0.683 -0.324 RESID 90 (Y): -0.509 0.453 ----- -1.358 -0.918 0.615 RESID 91 (R): -0.171 0.209 ----- -0.976 0.334 0.309 RESID 92 (V): 4.737 0.040 ----- -1.481 -0.417 0.908 RESID 93 (T): 0.280 0.591 ----- -0.323 0.677 0.639 RESID 94 (W): -3.556 0.711 ----- -2.850 2.929 -0.107 RESID 95 (F): -0.603 0.687 ----- -0.438 -0.734 0.967 RESID 96 (I): 2.952 0.783 ----- -1.302 4.598 0.540 RESID 97 (S): 5.943 -1.177 ----- 1.267 -0.112 0.704 RESID 98 (W): -5.951 0.216 ----- -2.102 2.640 -1.021 RESID 99 (S): -0.119 ----- ----- 2.481 -2.501 0.148 RESID 100 (P): ----- ----- ----- -1.521 2.489 ----- RESID 101 (C): 6.189 ----- ----- -0.141 0.439 0.535 RESID 102 (F): -7.676 ----- ----- 1.789 -1.749 1.164 RESID 103 (S): -2.972 -0.388 ----- 1.493 -2.697 2.166 RESID 104 (W): -2.192 -1.059 ----- 1.424 -1.792 -0.481 RESID 105 (G): -1.878 ----- ----- -1.066 ----- -1.529 RESID 106 (C): -1.210 -0.638 ----- 5.289 2.645 -1.158 RESID 107 (A): -3.778 -0.176 ----- 1.749 0.465 0.114 RESID 108 (G): -3.855 ----- ----- -0.500 ----- 0.449 RESID 109 (E): 0.657 0.185 ----- -0.173 0.985 0.258 RESID 110 (V): 2.032 0.166 ----- 0.384 -0.633 1.212 RESID 111 (R): 0.751 -0.004 ----- 0.398 -0.763 0.312 RESID 112 (A): -0.120 0.105 ----- 0.336 0.001 -0.283 RESID 113 (F): -0.728 0.045 ----- -0.070 0.318 0.581 RESID 114 (L): 1.358 -0.017 ----- -0.818 -0.332 0.456 RESID 115 (Q): 0.070 0.015 ----- -0.436 0.035 -0.363 RESID 116 (E): -0.720 -0.134 ----- 1.120 1.328 -0.389 RESID 117 (N): 2.000 0.176 ----- -0.824 -1.645 -0.469 RESID 118 (T): -5.967 0.392 ----- -1.476 -0.020 0.214 RESID 119 (H): 4.410 -0.324 ----- 0.697 1.201 1.061 RESID 120 (V): 0.373 -0.032 ----- 1.127 -0.227 -0.556 RESID 121 (R): -2.669 0.302 ----- -1.211 -1.904 0.309 RESID 122 (L): 1.790 0.100 ----- -0.073 1.702 0.823 RESID 123 (R): 3.372 0.406 ----- 1.380 2.690 0.863 RESID 124 (I): -0.858 0.309 ----- 0.689 2.245 0.674 RESID 125 (F): -1.004 -0.277 ----- 0.226 -0.398 1.250 RESID 126 (A): -3.462 0.746 ----- -1.583 0.848 0.569 RESID 127 (A): -4.452 0.304 ----- 1.328 -0.334 -0.035 RESID 128 (R): -8.699 ----- ----- 0.501 3.826 -1.267 RESID 129 (I): -0.032 0.127 ----- -0.119 -0.331 0.199 RESID 130 (Y): 3.450 0.714 ----- -0.851 -2.588 0.484 RESID 131 (D): -0.717 -1.162 ----- 1.145 -3.577 0.051 RESID 132 (Y): 1.549 -0.791 ----- 1.215 0.483 -2.216 RESID 133 (D): -5.198 ----- ----- -0.872 1.905 -0.641 RESID 134 (P): ----- -0.234 ----- -0.531 0.309 ----- RESID 135 (L): 2.500 0.910 ----- -2.759 -1.789 0.788 RESID 136 (Y): -1.613 0.200 ----- 0.366 0.070 0.457 RESID 137 (K): 2.909 ----- ----- 0.682 -0.946 -0.647 RESID 138 (E): 2.733 ----- ----- 0.930 -1.721 1.003 RESID 139 (A): -3.398 -0.237 ----- 0.369 1.737 0.229 RESID 140 (L): -3.462 ----- ----- 0.279 -0.700 -0.606 RESID 141 (Q): -0.620 -0.279 ----- 0.640 -0.895 0.764 RESID 142 (M): -1.835 0.084 ----- 0.574 0.799 0.013 RESID 143 (L): -1.162 0.444 ----- 0.242 -0.243 -0.346 RESID 144 (R): 1.530 0.553 ----- -0.514 -1.681 0.292 RESID 145 (D): 3.124 0.038 ----- -0.162 -1.056 1.067 RESID 146 (A): 1.195 0.231 ----- -0.700 -0.402 -0.136 RESID 147 (G): -0.176 ----- ----- -0.003 ----- -0.052 RESID 148 (A): -0.164 0.696 ----- -1.235 -1.188 0.325 RESID 149 (Q): 2.963 -0.195 ----- 0.336 -1.641 0.138 RESID 150 (V): 3.228 0.267 ----- 0.366 -0.219 0.292 RESID 151 (S): 0.911 0.326 ----- 0.217 -0.073 0.411 RESID 152 (I): -0.315 0.546 ----- -3.809 -1.201 -0.240 RESID 153 (M): -5.631 -0.460 ----- 2.384 1.776 0.149 RESID 154 (T): 2.199 0.185 ----- 1.138 0.295 1.710 RESID 155 (Y): -1.466 0.026 ----- 2.338 1.019 0.638 RESID 156 (D): -1.677 0.004 ----- 0.161 0.165 -0.360 RESID 157 (E): -1.842 -0.075 ----- 1.239 1.577 -0.059 RESID 158 (F): 0.189 -0.280 ----- 0.923 0.939 -0.397 RESID 159 (K): -0.963 0.039 ----- -0.670 -0.224 0.383 RESID 160 (H): -3.027 -0.334 ----- 1.140 -1.762 -0.033 RESID 161 (C): 0.266 0.691 ----- 0.633 1.333 -0.198 RESID 162 (W): 0.598 0.351 ----- 0.094 -0.550 0.289 RESID 163 (D): -3.378 0.945 ----- 1.776 1.348 0.524 RESID 164 (T): -1.719 -0.127 ----- 1.005 0.984 0.020 RESID 165 (F): -3.075 -0.014 ----- 0.775 -0.732 1.094 RESID 166 (V): -0.120 -0.286 ----- 0.755 -2.860 -0.229 RESID 167 (D): -1.885 -0.679 ----- -2.234 -1.474 0.119 RESID 168 (H): 4.782 -0.035 ----- -0.717 2.732 -1.272 RESID 169 (Q): 6.125 -0.270 ----- -0.114 -0.954 0.343 RESID 170 (G): 8.213 ----- ----- 0.784 ----- 5.090 RESID 171 (C): 3.270 -0.398 ----- 2.547 -2.139 0.966 RESID 172 (P): ----- -0.136 ----- -0.761 0.048 ----- RESID 173 (F): 1.706 -1.573 ----- 1.266 -1.065 0.732 RESID 174 (Q): 3.345 0.100 ----- -2.153 0.444 -0.789 RESID 175 (P): ----- -1.003 ----- 0.121 ----- ----- RESID 176 (W): -2.255 -0.216 ----- 0.116 -0.798 -1.808 RESID 177 (D): -3.339 0.034 ----- -0.003 1.153 -0.002 RESID 178 (G): 2.198 ----- ----- 0.302 ----- 0.806 RESID 179 (L): -1.561 0.643 ----- 2.353 0.760 -1.070 RESID 180 (D): 0.952 0.309 ----- -0.048 0.441 0.313 RESID 181 (E): 2.722 -0.001 ----- 0.432 -0.631 0.913 RESID 182 (H): 0.086 0.466 ----- -0.368 -0.798 0.312 RESID 183 (S): 1.691 0.410 ----- 1.172 2.657 0.046 RESID 184 (Q): 2.042 0.195 ----- 0.255 0.399 1.064 RESID 185 (A): 2.080 0.164 ----- 0.688 -0.049 0.498 RESID 186 (L): 0.776 0.366 ----- -0.137 1.147 0.248 RESID 187 (S): 3.592 -0.050 ----- 1.167 -0.029 0.433 RESID 188 (G): 2.398 ----- ----- 0.400 ----- 0.416 RESID 189 (R): 0.538 0.085 ----- 0.631 0.227 0.210 RESID 190 (L): -0.144 0.029 ----- 0.427 -0.737 0.980 RESID 191 (R): -0.447 -0.089 ----- 0.916 -0.083 0.348 RESID 192 (A): -3.235 0.125 ----- -0.050 -0.649 -0.310 RESID 193 (I): 0.098 -0.053 ----- 0.547 1.002 0.077 RESID 194 (L): -1.648 -0.139 ----- 1.613 -2.159 0.497 RESID 195 (Q): 2.852 0.451 ----- -2.271 1.752 -0.440 RESID 196 (N): 1.194 -0.206 ----- 0.534 -1.492 -0.439 RESID 197 (Q): 0.375 -0.057 ----- 0.272 0.631 -0.068 RESID 198 (G): 2.286 ----- ----- 0.652 ----- 0.344 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 182 Average Difference: -0.038 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 193 Average Difference: -0.038 +/- 0.426 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: 1.193 ppm Count: 195 Average Difference: -0.145 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 178 Average Difference: -0.033 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.833 ppm Count: 184 Average Difference: -0.217 +/- 0.807 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.549 -0.175 RESID 2 (E): CA 56.348 56.348 55.648 0.700 RESID 2 (E): CB 30.453 30.453 30.410 0.043 RESID 3 (A): N 125.932 125.932 123.004 2.928 RESID 3 (A): HA 4.350 4.350 4.216 0.134 RESID 3 (A): CA 52.407 52.407 52.170 0.237 RESID 3 (A): CB 19.580 19.580 19.030 0.550 RESID 3 (A): H 8.526 8.526 8.245 0.281 RESID 4 (S): N 116.729 116.729 118.614 -1.885 RESID 4 (S): HA 4.766 4.766 4.554 0.212 RESID 4 (S): CA 56.283 56.283 58.289 -2.006 RESID 4 (S): CB 63.278 63.278 63.211 0.067 RESID 4 (S): H 8.397 8.397 8.385 0.012 RESID 5 (P): HA 4.446 4.446 4.436 0.010 RESID 5 (P): CA 63.306 63.306 63.386 -0.080 RESID 5 (P): CB 32.097 32.097 32.013 0.084 RESID 6 (A): N 124.236 124.236 124.278 -0.042 RESID 6 (A): HA 4.333 4.333 4.327 0.006 RESID 6 (A): CA 52.563 52.563 52.191 0.372 RESID 6 (A): CB 19.334 19.334 18.954 0.380 RESID 6 (A): H 8.411 8.411 8.519 -0.108 RESID 7 (S): N 114.497 114.497 115.316 -0.819 RESID 7 (S): HA 4.475 4.475 4.127 0.348 RESID 7 (S): CA 58.258 58.258 58.716 -0.458 RESID 7 (S): CB 64.174 64.174 62.621 1.553 RESID 7 (S): H 8.195 8.195 8.285 -0.090 RESID 8 (G): N 110.497 110.497 108.742 1.755 RESID 8 (G): CA 44.846 44.846 43.886 0.960 RESID 8 (G): H 8.226 8.226 8.332 -0.106 RESID 9 (P): HA 4.449 4.449 4.503 -0.054 RESID 9 (P): CA 63.434 63.434 63.271 0.163 RESID 9 (P): CB 32.193 32.193 32.005 0.188 RESID 10 (R): N 120.534 120.534 122.970 -2.436 RESID 10 (R): HA 4.341 4.341 3.874 0.467 RESID 10 (R): CA 56.016 56.016 55.349 0.667 RESID 10 (R): CB 30.809 30.809 30.831 -0.022 RESID 10 (R): H 8.469 8.469 9.435 -0.966 RESID 11 (H): HA 4.825 4.825 4.807 0.018 RESID 11 (H): CA 55.461 55.461 55.512 -0.051 RESID 11 (H): CB 30.191 30.191 30.287 -0.096 RESID 12 (L): N 122.284 122.284 121.535 0.749 RESID 12 (L): CA 53.609 53.609 53.749 -0.140 RESID 12 (L): CB 45.030 45.030 43.057 1.973 RESID 12 (L): H 8.250 8.250 7.628 0.622 RESID 13 (M): N 121.493 121.493 121.389 0.104 RESID 13 (M): HA 4.038 4.038 4.401 -0.363 RESID 13 (M): CA 54.449 54.449 56.126 -1.677 RESID 13 (M): CB 35.015 35.015 33.222 1.793 RESID 13 (M): H 8.955 8.955 8.163 0.792 RESID 14 (D): N 127.113 127.113 125.000 2.113 RESID 14 (D): HA 4.100 4.100 4.622 -0.522 RESID 14 (D): CA 52.456 52.456 54.336 -1.880 RESID 14 (D): CB 42.510 42.510 40.845 1.665 RESID 14 (D): H 8.514 8.514 8.566 -0.052 RESID 15 (P): HA 3.853 3.853 4.209 -0.356 RESID 15 (P): CA 66.654 66.654 66.938 -0.284 RESID 15 (P): CB 31.651 31.651 32.073 -0.422 RESID 16 (H): N 115.776 115.776 116.952 -1.176 RESID 16 (H): HA 4.278 4.278 4.356 -0.078 RESID 16 (H): CA 58.918 58.918 60.270 -1.352 RESID 16 (H): CB 29.208 29.208 29.641 -0.433 RESID 16 (H): H 8.591 8.591 8.581 0.010 RESID 17 (I): N 122.675 122.675 119.091 3.584 RESID 17 (I): HA 3.484 3.484 3.646 -0.162 RESID 17 (I): CA 63.226 63.226 64.890 -1.664 RESID 17 (I): CB 36.097 36.097 37.132 -1.035 RESID 17 (I): H 7.558 7.558 8.155 -0.597 RESID 18 (F): N 120.513 120.513 119.399 1.114 RESID 18 (F): HA 4.003 4.003 4.036 -0.033 RESID 18 (F): CA 62.804 62.804 61.800 1.004 RESID 18 (F): CB 39.640 39.640 38.897 0.743 RESID 18 (F): H 7.831 7.831 8.460 -0.629 RESID 19 (T): N 114.555 114.555 115.282 -0.727 RESID 19 (T): HA 3.657 3.657 3.845 -0.188 RESID 19 (T): CA 66.485 66.485 66.493 -0.008 RESID 19 (T): CB 68.345 68.345 68.665 -0.319 RESID 19 (T): H 9.036 9.036 8.309 0.727 RESID 20 (S): N 113.030 113.030 116.504 -3.474 RESID 20 (S): HA 4.062 4.062 3.917 0.145 RESID 20 (S): CA 60.610 60.610 61.310 -0.700 RESID 20 (S): CB 63.843 63.843 62.875 0.968 RESID 20 (S): H 7.809 7.809 8.407 -0.598 RESID 21 (N): N 115.629 115.629 118.801 -3.172 RESID 21 (N): HA 4.411 4.411 4.389 0.022 RESID 21 (N): CA 56.989 56.989 54.971 2.018 RESID 21 (N): CB 41.580 41.580 38.678 2.902 RESID 21 (N): H 7.362 7.362 7.721 -0.359 RESID 22 (F): N 117.773 117.773 117.402 0.371 RESID 22 (F): HA 4.273 4.273 4.435 -0.162 RESID 22 (F): CA 56.460 56.460 57.332 -0.872 RESID 22 (F): CB 37.830 37.830 38.827 -0.997 RESID 22 (F): H 8.296 8.296 7.798 0.498 RESID 23 (N): N 115.026 115.026 118.787 -3.761 RESID 23 (N): HA 4.529 4.529 4.244 0.285 RESID 23 (N): CA 53.642 53.642 52.558 1.084 RESID 23 (N): CB 36.623 36.623 38.005 -1.382 RESID 23 (N): H 6.097 6.097 7.705 -1.608 RESID 24 (N): N 122.900 122.900 123.574 -0.674 RESID 24 (N): HA 4.433 4.433 4.312 0.121 RESID 24 (N): CA 53.273 53.273 53.810 -0.537 RESID 24 (N): CB 37.892 37.892 38.157 -0.265 RESID 24 (N): H 7.083 7.083 7.912 -0.829 RESID 25 (G): N 105.587 105.587 109.693 -4.106 RESID 25 (G): CA 44.865 44.865 44.717 0.149 RESID 25 (G): H 8.520 8.520 8.365 0.155 RESID 26 (I): N 120.182 120.182 117.158 3.024 RESID 26 (I): HA 4.174 4.174 4.114 0.060 RESID 26 (I): CA 60.443 60.443 60.985 -0.542 RESID 26 (I): CB 40.515 40.515 38.373 2.142 RESID 26 (I): H 6.944 6.944 7.366 -0.422 RESID 27 (G): N 111.665 111.665 108.032 3.633 RESID 27 (G): CA 45.319 45.319 44.765 0.554 RESID 27 (G): H 8.457 8.457 8.661 -0.204 RESID 28 (R): N 117.565 117.565 118.943 -1.378 RESID 28 (R): CA 53.565 53.565 54.188 -0.623 RESID 28 (R): H 6.741 6.741 8.469 -1.728 RESID 29 (H): CA 58.003 58.003 57.500 0.503 RESID 29 (H): CB 29.044 29.044 27.865 1.179 RESID 29 (H): H 8.636 8.636 8.984 -0.348 RESID 30 (K): N 119.344 119.344 122.068 -2.724 RESID 30 (K): HA 4.421 4.421 4.234 0.187 RESID 30 (K): CA 56.864 56.864 55.517 1.347 RESID 30 (K): CB 35.191 35.191 33.483 1.708 RESID 30 (K): H 7.870 7.870 7.616 0.254 RESID 31 (T): N 118.233 118.233 112.152 6.081 RESID 31 (T): HA 4.125 4.125 3.486 0.639 RESID 31 (T): CA 63.175 63.175 62.761 0.414 RESID 31 (T): H 8.436 8.436 6.881 1.555 RESID 32 (Y): N 124.026 124.026 125.133 -1.107 RESID 32 (Y): HA 4.936 4.936 4.922 0.014 RESID 32 (Y): CA 57.501 57.501 57.667 -0.166 RESID 32 (Y): CB 44.404 44.404 42.143 2.261 RESID 32 (Y): H 8.244 8.244 8.678 -0.434 RESID 33 (L): N 125.428 125.428 124.607 0.821 RESID 33 (L): HA 5.079 5.079 5.352 -0.273 RESID 33 (L): CA 54.838 54.838 53.427 1.411 RESID 33 (L): CB 46.984 46.984 45.434 1.550 RESID 33 (L): H 9.232 9.232 9.001 0.231 RESID 34 (C): N 125.975 125.975 126.638 -0.663 RESID 34 (C): HA 5.006 5.006 4.947 0.059 RESID 34 (C): CA 57.145 57.145 55.199 1.946 RESID 34 (C): CB 28.302 28.302 27.188 1.114 RESID 34 (C): H 9.640 9.640 9.104 0.536 RESID 35 (Y): N 121.183 121.183 122.234 -1.051 RESID 35 (Y): HA 6.488 6.488 5.729 0.759 RESID 35 (Y): CA 54.782 54.782 54.914 -0.132 RESID 35 (Y): CB 43.090 43.090 40.564 2.526 RESID 35 (Y): H 9.094 9.094 8.791 0.303 RESID 36 (E): N 115.538 115.538 122.437 -6.899 RESID 36 (E): HA 5.435 5.435 4.956 0.479 RESID 36 (E): CA 55.391 55.391 55.186 0.205 RESID 36 (E): CB 34.544 34.544 34.151 0.393 RESID 36 (E): H 8.977 8.977 8.724 0.253 RESID 37 (V): N 121.600 121.600 122.327 -0.727 RESID 37 (V): HA 5.159 5.159 4.841 0.318 RESID 37 (V): CA 62.048 62.048 61.692 0.356 RESID 37 (V): CB 35.070 35.070 34.005 1.065 RESID 37 (V): H 9.271 9.271 8.762 0.509 RESID 38 (E): N 125.227 125.227 128.099 -2.872 RESID 38 (E): HA 5.218 5.218 5.076 0.142 RESID 38 (E): CA 54.252 54.252 54.320 -0.068 RESID 38 (E): CB 34.927 34.927 33.966 0.961 RESID 38 (E): H 9.114 9.114 8.466 0.648 RESID 39 (R): N 124.872 124.872 126.627 -1.755 RESID 39 (R): HA 5.365 5.365 4.193 1.172 RESID 39 (R): CA 55.247 55.247 55.490 -0.243 RESID 39 (R): CB 32.565 32.565 31.421 1.144 RESID 39 (R): H 9.215 9.215 8.185 1.030 RESID 40 (L): N 126.510 126.510 127.522 -1.012 RESID 40 (L): HA 4.753 4.753 4.598 0.154 RESID 40 (L): CA 54.323 54.323 54.935 -0.612 RESID 40 (L): CB 40.843 40.843 42.931 -2.088 RESID 40 (L): H 8.659 8.659 7.718 0.941 RESID 41 (D): N 124.410 124.410 125.984 -1.574 RESID 41 (D): HA 4.793 4.793 4.805 -0.012 RESID 41 (D): CA 53.218 53.218 53.480 -0.262 RESID 41 (D): CB 41.733 41.733 42.816 -1.083 RESID 41 (D): H 8.575 8.575 8.634 -0.059 RESID 42 (N): N 123.319 123.319 122.677 0.642 RESID 42 (N): HA 4.420 4.420 4.377 0.043 RESID 42 (N): CA 54.173 54.173 53.682 0.491 RESID 42 (N): CB 37.847 37.847 37.558 0.289 RESID 42 (N): H 9.048 9.048 8.890 0.158 RESID 43 (G): N 106.044 106.044 103.430 2.614 RESID 43 (G): CA 45.394 45.394 45.577 -0.183 RESID 43 (G): H 8.548 8.548 8.337 0.211 RESID 44 (T): N 115.893 115.893 121.218 -5.325 RESID 44 (T): HA 4.524 4.524 4.180 0.344 RESID 44 (T): CA 61.285 61.285 62.870 -1.585 RESID 44 (T): CB 70.572 70.572 68.898 1.674 RESID 44 (T): H 7.833 7.833 7.820 0.013 RESID 45 (S): N 119.589 119.589 122.604 -3.015 RESID 45 (S): HA 4.804 4.804 5.126 -0.322 RESID 45 (S): CA 58.080 58.080 57.401 0.679 RESID 45 (S): CB 64.265 64.265 63.472 0.793 RESID 45 (S): H 8.590 8.590 8.716 -0.126 RESID 46 (V): N 125.827 125.827 120.749 5.078 RESID 46 (V): HA 4.293 4.293 4.458 -0.165 RESID 46 (V): CA 61.843 61.843 60.795 1.048 RESID 46 (V): CB 33.517 33.517 32.264 1.253 RESID 46 (V): H 9.034 9.034 8.256 0.778 RESID 47 (K): N 126.528 126.528 128.122 -1.594 RESID 47 (K): HA 4.285 4.285 4.306 -0.021 RESID 47 (K): CA 57.665 57.665 56.420 1.245 RESID 47 (K): CB 32.792 32.792 33.140 -0.348 RESID 47 (K): H 8.738 8.738 8.381 0.357 RESID 48 (M): N 122.645 122.645 122.987 -0.342 RESID 48 (M): HA 5.195 5.195 4.607 0.588 RESID 48 (M): CA 54.747 54.747 55.548 -0.801 RESID 48 (M): CB 32.379 32.379 33.639 -1.260 RESID 48 (M): H 8.334 8.334 8.179 0.155 RESID 49 (D): N 123.713 123.713 122.172 1.541 RESID 49 (D): HA 4.424 4.424 4.503 -0.079 RESID 49 (D): CA 56.610 56.610 55.778 0.833 RESID 49 (D): CB 41.034 41.034 41.520 -0.486 RESID 49 (D): H 8.575 8.575 8.738 -0.163 RESID 50 (Q): N 117.540 117.540 119.026 -1.486 RESID 50 (Q): H 9.110 9.110 8.453 0.657 RESID 51 (H): HA 5.151 5.151 4.698 0.453 RESID 51 (H): CA 54.834 54.834 56.362 -1.528 RESID 51 (H): H 8.031 8.031 8.337 -0.306 RESID 52 (R): N 117.888 117.888 120.278 -2.390 RESID 52 (R): HA 5.237 5.237 4.445 0.792 RESID 52 (R): CA 55.055 55.055 55.014 0.041 RESID 52 (R): CB 33.054 33.054 32.553 0.500 RESID 52 (R): H 7.685 7.685 7.557 0.128 RESID 53 (G): N 108.573 108.573 105.437 3.136 RESID 53 (G): CA 45.708 45.708 45.334 0.374 RESID 53 (G): H 7.529 7.529 7.246 0.283 RESID 54 (F): N 113.146 113.146 115.438 -2.292 RESID 54 (F): HA 5.995 5.995 5.629 0.366 RESID 54 (F): CA 55.856 55.856 55.696 0.160 RESID 54 (F): CB 44.363 44.363 41.664 2.699 RESID 54 (F): H 8.287 8.287 7.964 0.323 RESID 55 (L): N 119.389 119.389 119.959 -0.570 RESID 55 (L): HA 4.695 4.695 4.477 0.218 RESID 55 (L): CA 53.712 53.712 53.309 0.403 RESID 55 (L): CB 46.628 46.628 45.859 0.769 RESID 55 (L): H 9.452 9.452 8.996 0.456 RESID 56 (H): N 114.176 114.176 114.269 -0.093 RESID 56 (H): HA 5.439 5.439 4.910 0.529 RESID 56 (H): CA 53.465 53.465 52.925 0.540 RESID 56 (H): CB 31.467 31.467 31.441 0.026 RESID 56 (H): H 7.709 7.709 7.672 0.037 RESID 57 (N): N 116.522 116.522 119.699 -3.177 RESID 57 (N): HA 4.415 4.415 4.394 0.021 RESID 57 (N): CA 54.184 54.184 54.769 -0.585 RESID 57 (N): CB 38.662 38.662 39.025 -0.363 RESID 57 (N): H 8.684 8.684 8.129 0.555 RESID 58 (Q): N 122.850 122.850 122.942 -0.092 RESID 58 (Q): HA 4.389 4.389 4.485 -0.096 RESID 58 (Q): CA 54.853 54.853 54.723 0.130 RESID 58 (Q): CB 30.382 30.382 29.717 0.665 RESID 58 (Q): H 9.099 9.099 8.366 0.733 RESID 59 (A): HA 4.300 4.300 4.197 0.103 RESID 59 (A): CA 52.504 52.504 50.750 1.754 RESID 59 (A): CB 19.421 19.421 19.899 -0.478 RESID 60 (K): N 119.998 119.998 123.680 -3.682 RESID 60 (K): HA 3.776 3.776 4.306 -0.530 RESID 60 (K): CA 56.301 56.301 55.796 0.505 RESID 60 (K): CB 32.816 32.816 33.661 -0.845 RESID 60 (K): H 8.344 8.344 8.150 0.194 RESID 61 (N): N 119.688 119.688 115.364 4.324 RESID 61 (N): HA 4.455 4.455 4.459 -0.004 RESID 61 (N): CA 52.904 52.904 54.410 -1.506 RESID 61 (N): CB 38.537 38.537 36.530 2.007 RESID 61 (N): H 8.643 8.643 8.023 0.620 RESID 62 (L): N 124.761 124.761 118.851 5.910 RESID 62 (L): HA 3.934 3.934 4.233 -0.299 RESID 62 (L): CA 57.245 57.245 57.277 -0.032 RESID 62 (L): CB 40.943 40.943 42.078 -1.135 RESID 62 (L): H 8.873 8.873 8.274 0.599 RESID 63 (L): N 120.312 120.312 116.507 3.805 RESID 63 (L): HA 4.199 4.199 4.427 -0.228 RESID 63 (L): CA 57.077 57.077 56.787 0.290 RESID 63 (L): CB 41.257 41.257 41.576 -0.319 RESID 63 (L): H 8.145 8.145 7.787 0.358 RESID 64 (C): N 113.898 113.898 119.083 -5.185 RESID 64 (C): HA 4.171 4.171 4.554 -0.383 RESID 64 (C): CA 57.784 57.784 60.988 -3.204 RESID 64 (C): CB 28.718 28.718 27.621 1.097 RESID 64 (C): H 7.376 7.376 8.606 -1.230 RESID 65 (G): N 108.894 108.894 108.093 0.801 RESID 65 (G): CA 45.983 45.983 46.268 -0.285 RESID 65 (G): H 7.789 7.789 8.328 -0.539 RESID 66 (F): N 118.711 118.711 117.289 1.422 RESID 66 (F): HA 3.917 3.917 4.728 -0.811 RESID 66 (F): CA 55.940 55.940 56.737 -0.797 RESID 66 (F): CB 40.268 40.268 39.979 0.289 RESID 66 (F): H 7.699 7.699 7.608 0.091 RESID 67 (Y): N 124.623 124.623 122.793 1.830 RESID 67 (Y): HA 4.300 4.300 4.739 -0.439 RESID 67 (Y): CA 58.764 58.764 56.391 2.373 RESID 67 (Y): CB 38.153 38.153 38.339 -0.186 RESID 67 (Y): H 8.568 8.568 7.978 0.590 RESID 69 (R): N 121.427 121.427 120.686 0.741 RESID 69 (R): CA 57.057 57.057 53.232 3.825 RESID 69 (R): CB 32.296 32.296 34.739 -2.443 RESID 69 (R): H 8.313 8.313 8.264 0.049 RESID 70 (H): N 128.351 128.351 121.142 7.209 RESID 70 (H): HA 4.782 4.782 4.708 0.074 RESID 70 (H): CA 56.716 56.716 55.106 1.610 RESID 70 (H): CB 31.776 31.776 30.754 1.022 RESID 70 (H): H 9.182 9.182 9.040 0.142 RESID 71 (A): N 125.649 125.649 127.733 -2.084 RESID 71 (A): HA 3.357 3.357 3.856 -0.499 RESID 71 (A): CA 55.782 55.782 54.629 1.153 RESID 71 (A): CB 18.010 18.010 18.639 -0.629 RESID 71 (A): H 8.968 8.968 8.642 0.326 RESID 72 (E): N 119.941 119.941 118.893 1.048 RESID 72 (E): HA 2.977 2.977 3.615 -0.638 RESID 72 (E): CA 60.956 60.956 59.081 1.875 RESID 72 (E): CB 28.006 28.006 29.017 -1.011 RESID 72 (E): H 12.692 12.692 8.417 4.275 RESID 73 (L): N 114.882 114.882 119.018 -4.136 RESID 73 (L): HA 3.585 3.585 3.894 -0.309 RESID 73 (L): CA 56.661 56.661 57.509 -0.848 RESID 73 (L): CB 39.245 39.245 41.747 -2.502 RESID 73 (L): H 6.637 6.637 6.763 -0.126 RESID 74 (R): N 117.799 117.799 118.864 -1.065 RESID 74 (R): CA 59.042 59.042 58.925 0.117 RESID 74 (R): CB 29.175 29.175 29.527 -0.352 RESID 74 (R): H 7.556 7.556 7.629 -0.073 RESID 75 (F): N 119.783 119.783 120.135 -0.352 RESID 75 (F): HA 3.561 3.561 4.004 -0.443 RESID 75 (F): CA 61.674 61.674 60.864 0.810 RESID 75 (F): CB 38.038 38.038 38.721 -0.683 RESID 75 (F): H 8.233 8.233 7.730 0.503 RESID 76 (L): N 119.526 119.526 118.089 1.437 RESID 76 (L): HA 3.558 3.558 3.527 0.031 RESID 76 (L): CA 58.039 58.039 57.445 0.594 RESID 76 (L): CB 39.016 39.016 40.508 -1.492 RESID 76 (L): H 7.629 7.629 7.684 -0.055 RESID 77 (D): N 118.215 118.215 118.844 -0.629 RESID 77 (D): HA 4.158 4.158 4.417 -0.259 RESID 77 (D): CA 56.400 56.400 56.853 -0.453 RESID 77 (D): CB 40.368 40.368 41.239 -0.871 RESID 77 (D): H 8.190 8.190 7.295 0.895 RESID 78 (L): N 117.496 117.496 116.357 1.139 RESID 78 (L): HA 4.290 4.290 4.388 -0.098 RESID 78 (L): CA 54.985 54.985 56.645 -1.659 RESID 78 (L): CB 42.401 42.401 41.766 0.635 RESID 78 (L): H 7.252 7.252 7.407 -0.155 RESID 79 (V): N 120.915 120.915 121.924 -1.009 RESID 79 (V): HA 3.223 3.223 3.410 -0.187 RESID 79 (V): CA 68.528 68.528 67.450 1.078 RESID 79 (V): CB 29.120 29.120 28.800 0.320 RESID 79 (V): H 7.179 7.179 7.672 -0.493 RESID 80 (P): HA 3.975 3.975 4.396 -0.421 RESID 80 (P): CA 66.787 66.787 65.753 1.034 RESID 80 (P): CB 29.808 29.808 30.696 -0.888 RESID 81 (S): N 112.727 112.727 114.662 -1.935 RESID 81 (S): HA 4.314 4.314 4.272 0.042 RESID 81 (S): CA 60.618 60.618 60.783 -0.166 RESID 81 (S): CB 63.450 63.450 62.665 0.785 RESID 81 (S): H 7.828 7.828 7.555 0.273 RESID 82 (L): N 120.918 120.918 120.413 0.505 RESID 82 (L): HA 3.874 3.874 4.359 -0.485 RESID 82 (L): CA 55.492 55.492 55.433 0.059 RESID 82 (L): CB 40.211 40.211 42.609 -2.398 RESID 82 (L): H 7.912 7.912 7.447 0.465 RESID 83 (Q): N 111.397 111.397 116.227 -4.830 RESID 83 (Q): HA 3.808 3.808 4.001 -0.193 RESID 83 (Q): CA 56.166 56.166 56.237 -0.071 RESID 83 (Q): CB 26.668 26.668 26.335 0.333 RESID 83 (Q): H 7.458 7.458 7.666 -0.208 RESID 84 (L): N 118.520 118.520 119.908 -1.388 RESID 84 (L): HA 3.719 3.719 4.120 -0.401 RESID 84 (L): CA 54.742 54.742 56.167 -1.425 RESID 84 (L): CB 39.245 39.245 42.770 -3.525 RESID 84 (L): H 8.736 8.736 8.166 0.570 RESID 85 (D): N 126.187 126.187 121.494 4.693 RESID 85 (D): HA 4.883 4.883 4.790 0.093 RESID 85 (D): CA 51.346 51.346 51.453 -0.107 RESID 85 (D): CB 42.948 42.948 41.665 1.283 RESID 85 (D): H 8.415 8.415 7.966 0.449 RESID 86 (P): HA 3.928 3.928 3.384 0.544 RESID 86 (P): CA 63.638 63.638 63.148 0.490 RESID 86 (P): CB 31.286 31.286 31.947 -0.661 RESID 87 (A): N 121.030 121.030 122.063 -1.033 RESID 87 (A): HA 4.418 4.418 4.068 0.350 RESID 87 (A): CA 52.172 52.172 54.027 -1.855 RESID 87 (A): CB 19.348 19.348 18.665 0.683 RESID 87 (A): H 8.504 8.504 7.781 0.723 RESID 88 (Q): N 119.601 119.601 115.890 3.711 RESID 88 (Q): HA 4.522 4.522 4.492 0.030 RESID 88 (Q): CA 53.434 53.434 54.590 -1.156 RESID 88 (Q): CB 30.049 30.049 31.280 -1.231 RESID 88 (Q): H 8.125 8.125 8.157 -0.032 RESID 89 (I): N 118.195 118.195 118.727 -0.532 RESID 89 (I): HA 4.969 4.969 4.944 0.025 RESID 89 (I): CA 59.541 59.541 58.859 0.682 RESID 89 (I): CB 39.252 39.252 38.306 0.946 RESID 89 (I): H 8.099 8.099 8.510 -0.411 RESID 90 (Y): N 122.421 122.421 122.378 0.043 RESID 90 (Y): HA 5.361 5.361 5.177 0.184 RESID 90 (Y): CA 56.040 56.040 57.105 -1.065 RESID 90 (Y): CB 42.826 42.826 43.641 -0.814 RESID 90 (Y): H 8.892 8.892 8.448 0.444 RESID 91 (R): N 121.043 121.043 121.055 -0.012 RESID 91 (R): HA 5.243 5.243 4.726 0.517 RESID 91 (R): CA 54.535 54.535 55.508 -0.973 RESID 91 (R): CB 33.132 33.132 33.207 -0.075 RESID 91 (R): H 9.327 9.327 8.946 0.381 RESID 92 (V): N 132.287 132.287 129.178 3.109 RESID 92 (V): HA 4.924 4.924 5.082 -0.158 RESID 92 (V): CA 60.905 60.905 61.189 -0.284 RESID 92 (V): CB 32.853 32.853 32.397 0.456 RESID 92 (V): H 9.668 9.668 8.989 0.679 RESID 93 (T): N 124.468 124.468 125.426 -0.958 RESID 93 (T): HA 5.264 5.264 4.742 0.522 RESID 93 (T): CA 61.616 61.616 62.745 -1.129 RESID 93 (T): CB 70.082 70.082 69.988 0.094 RESID 93 (T): H 9.381 9.381 8.550 0.831 RESID 94 (W): N 124.491 124.491 127.857 -3.366 RESID 94 (W): HA 5.666 5.666 5.140 0.526 RESID 94 (W): CA 52.205 52.205 55.047 -2.842 RESID 94 (W): CB 33.668 33.668 30.929 2.739 RESID 94 (W): H 9.071 9.071 9.093 -0.022 RESID 95 (F): N 122.179 122.179 123.155 -0.976 RESID 95 (F): HA 5.670 5.670 4.979 0.691 RESID 95 (F): CA 56.774 56.774 57.410 -0.636 RESID 95 (F): CB 39.449 39.449 40.390 -0.941 RESID 95 (F): H 9.578 9.578 9.210 0.368 RESID 96 (I): N 125.072 125.072 122.317 2.755 RESID 96 (I): HA 5.973 5.973 5.250 0.723 RESID 96 (I): CA 58.427 58.427 59.788 -1.361 RESID 96 (I): CB 45.073 45.073 40.495 4.578 RESID 96 (I): H 9.816 9.816 9.167 0.649 RESID 97 (S): N 124.020 124.020 118.293 5.727 RESID 97 (S): HA 3.623 3.623 4.903 -1.280 RESID 97 (S): CA 61.750 61.750 59.840 1.910 RESID 97 (S): CB 63.711 63.711 64.092 -0.381 RESID 97 (S): H 9.156 9.156 8.491 0.665 RESID 98 (W): N 114.829 114.829 121.050 -6.221 RESID 98 (W): HA 5.339 5.339 5.150 0.189 RESID 98 (W): CA 54.671 54.671 57.389 -2.718 RESID 98 (W): CB 34.751 34.751 31.588 3.163 RESID 98 (W): H 6.619 6.619 7.961 -1.342 RESID 99 (S): N 115.444 115.444 117.490 -2.046 RESID 99 (S): CA 58.045 58.045 57.168 0.877 RESID 99 (S): CB 61.927 61.927 63.268 -1.341 RESID 99 (S): H 8.590 8.590 8.353 0.237 RESID 100 (P): CA 61.925 61.925 62.963 -1.038 RESID 100 (P): CB 34.796 34.796 32.286 2.510 RESID 101 (C): N 121.768 121.768 121.325 0.443 RESID 101 (C): CA 58.659 58.659 57.119 1.540 RESID 101 (C): CB 30.189 30.189 28.420 1.769 RESID 101 (C): H 8.686 8.686 8.347 0.339 RESID 102 (F): N 115.031 115.031 122.823 -7.792 RESID 102 (F): CA 58.960 58.960 57.275 1.685 RESID 102 (F): CB 40.157 40.157 38.160 1.997 RESID 102 (F): H 9.318 9.318 8.602 0.716 RESID 103 (S): N 119.552 119.552 123.040 -3.488 RESID 103 (S): HA 3.713 3.713 4.203 -0.490 RESID 103 (S): CA 63.368 63.368 61.910 1.458 RESID 103 (S): CB 60.539 60.539 63.034 -2.495 RESID 103 (S): H 10.858 10.858 8.275 2.583 RESID 104 (W): N 117.909 117.909 123.514 -5.605 RESID 104 (W): HA 3.776 3.776 4.624 -0.848 RESID 104 (W): CA 59.214 59.214 59.810 -0.596 RESID 104 (W): CB 27.886 27.886 28.697 -0.811 RESID 104 (W): H 7.880 7.880 8.559 -0.679 RESID 105 (G): N 106.359 106.359 106.656 -0.297 RESID 105 (G): CA 46.081 46.081 47.387 -1.306 RESID 105 (G): H 7.468 7.468 8.992 -1.524 RESID 106 (C): N 120.359 120.359 119.521 0.838 RESID 106 (C): HA 3.859 3.859 4.760 -0.901 RESID 106 (C): CA 67.102 67.102 61.129 5.973 RESID 106 (C): CB 28.718 28.718 26.326 2.392 RESID 106 (C): H 7.366 7.366 7.842 -0.476 RESID 107 (A): N 119.725 119.725 125.139 -5.414 RESID 107 (A): HA 3.865 3.865 4.043 -0.178 RESID 107 (A): CA 56.934 56.934 55.292 1.642 RESID 107 (A): CB 18.443 18.443 18.298 0.145 RESID 107 (A): H 8.719 8.719 8.637 0.082 RESID 108 (G): N 103.829 103.829 107.210 -3.381 RESID 108 (G): CA 46.894 46.894 47.163 -0.269 RESID 108 (G): H 8.555 8.555 8.345 0.210 RESID 109 (E): N 123.162 123.162 122.343 0.819 RESID 109 (E): HA 4.266 4.266 4.078 0.188 RESID 109 (E): CA 59.292 59.292 59.473 -0.181 RESID 109 (E): CB 30.382 30.382 29.559 0.823 RESID 109 (E): H 8.023 8.023 7.811 0.212 RESID 110 (V): N 121.866 121.866 120.104 1.762 RESID 110 (V): HA 3.699 3.699 3.738 -0.039 RESID 110 (V): CA 67.043 67.043 66.382 0.661 RESID 110 (V): CB 31.006 31.006 31.660 -0.654 RESID 110 (V): H 8.942 8.942 8.738 0.204 RESID 111 (R): N 120.587 120.587 120.885 -0.298 RESID 111 (R): HA 3.786 3.786 3.821 -0.035 RESID 111 (R): CA 60.081 60.081 59.969 0.112 RESID 111 (R): CB 29.175 29.175 29.950 -0.775 RESID 111 (R): H 8.653 8.653 8.487 0.166 RESID 112 (A): N 120.687 120.687 120.977 -0.290 RESID 112 (A): HA 4.134 4.134 4.061 0.073 RESID 112 (A): CA 55.418 55.418 54.995 0.423 RESID 112 (A): CB 17.991 17.991 18.054 -0.063 RESID 112 (A): H 7.875 7.875 7.936 -0.061 RESID 113 (F): N 118.950 118.950 119.929 -0.979 RESID 113 (F): HA 4.337 4.337 4.228 0.109 RESID 113 (F): CA 61.376 61.376 61.535 -0.159 RESID 113 (F): CB 39.387 39.387 39.100 0.287 RESID 113 (F): H 8.139 8.139 7.674 0.465 RESID 114 (L): N 120.595 120.595 119.810 0.785 RESID 114 (L): HA 3.800 3.800 3.869 -0.069 RESID 114 (L): CA 57.133 57.133 58.190 -1.057 RESID 114 (L): CB 40.909 40.909 41.787 -0.878 RESID 114 (L): H 8.639 8.639 8.355 0.284 RESID 115 (Q): N 117.666 117.666 115.651 2.015 RESID 115 (Q): HA 4.023 4.023 3.965 0.058 RESID 115 (Q): CA 58.386 58.386 58.631 -0.245 RESID 115 (Q): CB 28.538 28.538 28.604 -0.066 RESID 115 (Q): H 8.167 8.167 8.333 -0.166 RESID 116 (E): N 115.380 115.380 116.900 -1.520 RESID 116 (E): HA 4.322 4.322 4.371 -0.049 RESID 116 (E): CA 57.062 57.062 56.389 0.673 RESID 116 (E): CB 30.715 30.715 30.727 -0.012 RESID 116 (E): H 7.448 7.448 7.586 -0.138 RESID 117 (N): N 119.831 119.831 117.553 2.278 RESID 117 (N): HA 5.065 5.065 4.949 0.116 RESID 117 (N): CA 52.185 52.185 52.431 -0.246 RESID 117 (N): CB 38.246 38.246 39.801 -1.555 RESID 117 (N): H 7.632 7.632 7.737 -0.105 RESID 118 (T): N 111.041 111.041 114.048 -3.007 RESID 118 (T): HA 4.317 4.317 4.092 0.225 RESID 118 (T): CA 64.081 64.081 64.064 0.017 RESID 118 (T): CB 68.767 68.767 68.253 0.514 RESID 118 (T): H 8.054 8.054 7.792 0.262 RESID 119 (H): N 120.403 120.403 116.798 3.605 RESID 119 (H): HA 4.289 4.289 4.572 -0.283 RESID 119 (H): CA 56.601 56.601 55.553 1.048 RESID 119 (H): CB 30.320 30.320 28.828 1.492 RESID 119 (H): H 9.248 9.248 8.104 1.144 RESID 120 (V): N 120.001 120.001 114.272 5.729 RESID 120 (V): HA 4.526 4.526 5.001 -0.475 RESID 120 (V): CA 61.890 61.890 59.008 2.882 RESID 120 (V): CB 32.995 32.995 34.625 -1.630 RESID 120 (V): H 7.379 7.379 7.152 0.227 RESID 121 (R): N 125.312 125.312 122.260 3.052 RESID 121 (R): HA 4.810 4.810 4.550 0.260 RESID 121 (R): CA 53.067 53.067 54.646 -1.579 RESID 121 (R): CB 30.580 30.580 32.268 -1.688 RESID 121 (R): H 8.775 8.775 8.298 0.477 RESID 122 (L): N 125.483 125.483 124.604 0.879 RESID 122 (L): HA 5.160 5.160 4.876 0.284 RESID 122 (L): CA 53.301 53.301 53.928 -0.627 RESID 122 (L): CB 46.672 46.672 44.156 2.516 RESID 122 (L): H 9.345 9.345 8.597 0.748 RESID 123 (R): N 127.748 127.748 125.830 1.918 RESID 123 (R): HA 4.736 4.736 4.722 0.014 RESID 123 (R): CA 54.167 54.167 54.484 -0.317 RESID 123 (R): CB 32.812 32.812 33.130 -0.318 RESID 123 (R): H 9.053 9.053 8.367 0.686 RESID 124 (I): N 123.665 123.665 124.018 -0.353 RESID 124 (I): HA 4.442 4.442 4.290 0.152 RESID 124 (I): CA 60.759 60.759 58.656 2.103 RESID 124 (I): CB 41.893 41.893 38.543 3.350 RESID 124 (I): H 9.019 9.019 8.705 0.314 RESID 125 (F): N 126.320 126.320 126.965 -0.645 RESID 125 (F): HA 5.165 5.165 5.350 -0.185 RESID 125 (F): CA 55.914 55.914 55.691 0.223 RESID 125 (F): CB 40.819 40.819 40.564 0.255 RESID 125 (F): H 9.359 9.359 8.169 1.190 RESID 126 (A): N 124.526 124.526 128.030 -3.504 RESID 126 (A): HA 5.816 5.816 5.066 0.750 RESID 126 (A): CA 48.870 48.870 50.438 -1.568 RESID 126 (A): CB 20.334 20.334 19.515 0.819 RESID 126 (A): H 9.091 9.091 8.429 0.662 RESID 127 (A): N 126.272 126.272 129.547 -3.275 RESID 127 (A): HA 4.751 4.751 4.408 0.343 RESID 127 (A): CA 55.468 55.468 53.807 1.661 RESID 127 (A): CB 19.605 19.605 19.635 -0.030 RESID 127 (A): H 9.049 9.049 8.993 0.056 RESID 128 (R): N 108.570 108.570 118.248 -9.678 RESID 128 (R): CA 54.414 54.414 54.734 -0.320 RESID 128 (R): CB 37.206 37.206 33.061 4.145 RESID 128 (R): H 6.741 6.741 8.007 -1.266 RESID 129 (I): N 121.285 121.285 123.408 -2.123 RESID 129 (I): HA 4.291 4.291 4.278 0.013 RESID 129 (I): CA 60.867 60.867 60.743 0.124 RESID 129 (I): CB 38.829 38.829 38.580 0.249 RESID 129 (I): H 8.340 8.340 8.337 0.003 RESID 130 (Y): N 130.143 130.143 127.299 2.844 RESID 130 (Y): HA 5.335 5.335 4.454 0.881 RESID 130 (Y): CA 56.926 56.926 57.603 -0.677 RESID 130 (Y): CB 38.163 38.163 40.175 -2.011 RESID 130 (Y): H 8.870 8.870 8.488 0.382 RESID 131 (D): N 123.662 123.662 122.237 1.425 RESID 131 (D): HA 3.667 3.667 4.865 -1.198 RESID 131 (D): CA 54.713 54.713 53.981 0.732 RESID 131 (D): CB 38.901 38.901 42.229 -3.328 RESID 131 (D): H 8.123 8.123 7.839 0.284 RESID 132 (Y): N 116.852 116.852 120.029 -3.177 RESID 132 (Y): HA 3.915 3.915 4.610 -0.695 RESID 132 (Y): CA 59.468 59.468 59.376 0.092 RESID 132 (Y): CB 39.037 39.037 39.319 -0.282 RESID 132 (Y): H 6.448 6.448 8.790 -2.342 RESID 133 (D): N 116.930 116.930 118.866 -1.936 RESID 133 (D): CA 50.165 50.165 52.203 -2.038 RESID 133 (D): CB 42.782 42.782 41.537 1.245 RESID 133 (D): H 7.005 7.005 8.060 -1.055 RESID 134 (P): HA 4.103 4.103 4.532 -0.429 RESID 134 (P): CA 63.701 63.701 63.577 0.124 RESID 134 (P): CB 32.090 32.090 30.893 1.197 RESID 135 (L): N 120.252 120.252 119.252 1.000 RESID 135 (L): HA 4.698 4.698 4.254 0.444 RESID 135 (L): CA 54.381 54.381 56.062 -1.681 RESID 135 (L): CB 39.744 39.744 41.250 -1.506 RESID 135 (L): H 8.456 8.456 8.263 0.193 RESID 136 (Y): N 117.432 117.432 118.759 -1.327 RESID 136 (Y): HA 4.061 4.061 4.074 -0.013 RESID 136 (Y): CA 61.058 61.058 59.970 1.088 RESID 136 (Y): CB 37.580 37.580 36.369 1.211 RESID 136 (Y): H 8.028 8.028 8.331 -0.303 RESID 137 (K): N 122.000 122.000 118.032 3.968 RESID 137 (K): CA 60.299 60.299 58.961 1.338 RESID 137 (K): CB 30.798 30.798 31.034 -0.236 RESID 137 (K): H 7.503 7.503 6.752 0.751 RESID 138 (E): N 121.833 121.833 119.783 2.050 RESID 138 (E): CA 59.841 59.841 59.238 0.603 RESID 138 (E): CB 27.469 27.469 29.521 -2.052 RESID 138 (E): H 8.752 8.752 8.129 0.623 RESID 139 (A): N 119.592 119.592 122.754 -3.162 RESID 139 (A): HA 3.846 3.846 4.065 -0.219 RESID 139 (A): CA 55.140 55.140 54.998 0.142 RESID 139 (A): CB 20.255 20.255 18.241 2.014 RESID 139 (A): H 7.682 7.682 7.257 0.425 RESID 140 (L): N 116.268 116.268 119.451 -3.183 RESID 140 (L): CA 58.193 58.193 58.443 -0.250 RESID 140 (L): CB 41.095 41.095 41.516 -0.421 RESID 140 (L): H 7.175 7.175 8.637 -1.462 RESID 141 (Q): N 117.550 117.550 117.352 0.198 RESID 141 (Q): HA 3.719 3.719 3.863 -0.144 RESID 141 (Q): CA 59.051 59.051 59.172 -0.121 RESID 141 (Q): CB 27.594 27.594 28.557 -0.963 RESID 141 (Q): H 8.322 8.322 7.636 0.686 RESID 142 (M): N 118.520 118.520 119.892 -1.372 RESID 142 (M): HA 4.135 4.135 4.092 0.043 RESID 142 (M): CA 59.051 59.051 58.450 0.601 RESID 142 (M): CB 33.170 33.170 32.489 0.681 RESID 142 (M): H 8.241 8.241 8.258 -0.017 RESID 143 (L): N 118.659 118.659 119.255 -0.596 RESID 143 (L): HA 4.292 4.292 4.162 0.130 RESID 143 (L): CA 58.115 58.115 57.013 1.102 RESID 143 (L): CB 41.377 41.377 41.979 -0.602 RESID 143 (L): H 7.932 7.932 8.120 -0.188 RESID 144 (R): N 121.294 121.294 121.378 -0.084 RESID 144 (R): HA 4.426 4.426 3.928 0.498 RESID 144 (R): CA 58.989 58.989 59.491 -0.502 RESID 144 (R): CB 28.108 28.108 29.882 -1.774 RESID 144 (R): H 7.968 7.968 8.233 -0.265 RESID 145 (D): N 122.553 122.553 118.058 4.495 RESID 145 (D): HA 4.429 4.429 4.533 -0.104 RESID 145 (D): CA 56.578 56.578 56.153 0.425 RESID 145 (D): CB 39.590 39.590 40.079 -0.489 RESID 145 (D): H 8.868 8.868 7.891 0.977 RESID 146 (A): N 120.102 120.102 120.091 0.011 RESID 146 (A): HA 4.418 4.418 4.450 -0.032 RESID 146 (A): CA 52.034 52.034 52.564 -0.530 RESID 146 (A): CB 19.295 19.295 19.817 -0.522 RESID 146 (A): H 7.737 7.737 8.118 -0.381 RESID 147 (G): N 105.039 105.039 106.922 -1.883 RESID 147 (G): CA 44.864 44.864 44.683 0.181 RESID 147 (G): H 7.966 7.966 7.663 0.303 RESID 148 (A): N 124.181 124.181 121.533 2.648 RESID 148 (A): HA 4.689 4.689 4.641 0.048 RESID 148 (A): CA 51.459 51.459 51.028 0.431 RESID 148 (A): CB 18.479 18.479 21.089 -2.610 RESID 148 (A): H 8.051 8.051 7.255 0.796 RESID 149 (Q): N 122.185 122.185 117.873 4.312 RESID 149 (Q): HA 4.439 4.439 4.805 -0.366 RESID 149 (Q): CA 54.955 54.955 54.760 0.195 RESID 149 (Q): CB 29.421 29.421 32.328 -2.907 RESID 149 (Q): H 7.953 7.953 8.052 -0.099 RESID 150 (V): N 127.399 127.399 120.194 7.205 RESID 150 (V): HA 4.752 4.752 4.958 -0.206 RESID 150 (V): CA 61.439 61.439 60.413 1.026 RESID 150 (V): CB 33.178 33.178 34.122 -0.944 RESID 150 (V): H 8.658 8.658 8.373 0.285 RESID 151 (S): N 120.616 120.616 120.072 0.544 RESID 151 (S): HA 5.179 5.179 4.815 0.364 RESID 151 (S): CA 56.981 56.981 56.857 0.124 RESID 151 (S): CB 66.538 66.538 66.479 0.059 RESID 151 (S): H 8.737 8.737 8.491 0.246 RESID 152 (I): N 123.180 123.180 123.713 -0.533 RESID 152 (I): HA 5.147 5.147 4.561 0.586 RESID 152 (I): CA 56.518 56.518 59.806 -3.288 RESID 152 (I): CB 37.080 37.080 39.574 -2.494 RESID 152 (I): H 8.672 8.672 8.546 0.126 RESID 153 (M): N 123.477 123.477 130.708 -7.231 RESID 153 (M): HA 3.886 3.886 4.597 -0.711 RESID 153 (M): CA 59.053 59.053 57.562 1.491 RESID 153 (M): CB 34.793 34.793 33.663 1.130 RESID 153 (M): H 8.314 8.314 8.359 -0.045 RESID 154 (T): N 117.621 117.621 115.002 2.619 RESID 154 (T): HA 4.951 4.951 4.770 0.181 RESID 154 (T): CA 60.436 60.436 60.221 0.215 RESID 154 (T): CB 72.370 72.370 71.596 0.774 RESID 154 (T): H 9.630 9.630 8.097 1.533 RESID 155 (Y): N 121.751 121.751 122.709 -0.958 RESID 155 (Y): HA 4.099 4.099 4.267 -0.168 RESID 155 (Y): CA 64.439 64.439 62.444 1.995 RESID 155 (Y): CB 39.286 39.286 38.251 1.035 RESID 155 (Y): H 9.769 9.769 8.997 0.772 RESID 156 (D): N 115.555 115.555 116.650 -1.095 RESID 156 (D): HA 4.108 4.108 4.055 0.053 RESID 156 (D): CA 58.260 58.260 58.113 0.147 RESID 156 (D): CB 40.618 40.618 39.960 0.658 RESID 156 (D): H 8.230 8.230 8.856 -0.626 RESID 157 (E): N 117.678 117.678 120.099 -2.421 RESID 157 (E): HA 3.870 3.870 4.072 -0.202 RESID 157 (E): CA 60.507 60.507 59.075 1.432 RESID 157 (E): CB 31.048 31.048 29.448 1.600 RESID 157 (E): H 7.470 7.470 7.640 -0.170 RESID 158 (F): N 119.869 119.869 120.032 -0.163 RESID 158 (F): HA 3.829 3.829 4.044 -0.215 RESID 158 (F): CA 62.776 62.776 61.514 1.262 RESID 158 (F): CB 39.907 39.907 38.862 1.045 RESID 158 (F): H 8.077 8.077 8.008 0.069 RESID 159 (K): N 118.859 118.859 118.290 0.569 RESID 159 (K): HA 3.917 3.917 3.965 -0.048 RESID 159 (K): CA 59.231 59.231 59.613 -0.382 RESID 159 (K): CB 31.963 31.963 32.075 -0.112 RESID 159 (K): H 8.273 8.273 7.558 0.715 RESID 160 (H): N 115.889 115.889 120.607 -4.718 RESID 160 (H): HA 4.159 4.159 4.248 -0.089 RESID 160 (H): CA 59.981 59.981 59.495 0.486 RESID 160 (H): CB 27.930 27.930 29.640 -1.710 RESID 160 (H): H 7.695 7.695 7.656 0.039 RESID 161 (C): N 118.188 118.188 117.707 0.481 RESID 161 (C): HA 3.789 3.789 3.217 0.572 RESID 161 (C): CA 63.794 63.794 63.447 0.347 RESID 161 (C): CB 27.886 27.886 26.411 1.475 RESID 161 (C): H 7.885 7.885 8.113 -0.228 RESID 162 (W): N 122.741 122.741 121.719 1.022 RESID 162 (W): HA 3.764 3.764 3.538 0.226 RESID 162 (W): CA 59.717 59.717 59.476 0.241 RESID 162 (W): CB 28.593 28.593 28.829 -0.236 RESID 162 (W): H 8.040 8.040 7.388 0.652 RESID 163 (D): N 113.796 113.796 118.334 -4.538 RESID 163 (D): HA 4.126 4.126 3.843 0.283 RESID 163 (D): CA 56.929 56.929 55.861 1.068 RESID 163 (D): CB 40.535 40.535 40.297 0.237 RESID 163 (D): H 8.319 8.319 7.945 0.374 RESID 164 (T): N 112.008 112.008 113.829 -1.821 RESID 164 (T): HA 3.803 3.803 3.966 -0.163 RESID 164 (T): CA 65.164 65.164 64.948 0.216 RESID 164 (T): CB 70.171 70.171 68.784 1.387 RESID 164 (T): H 7.494 7.494 7.496 -0.002 RESID 165 (F): N 115.079 115.079 117.671 -2.592 RESID 165 (F): HA 4.535 4.535 4.528 0.007 RESID 165 (F): CA 57.969 57.969 57.344 0.625 RESID 165 (F): CB 40.368 40.368 40.622 -0.254 RESID 165 (F): H 8.235 8.235 7.282 0.953 RESID 166 (V): N 118.432 118.432 118.432 0.000 RESID 166 (V): HA 4.025 4.025 4.401 -0.376 RESID 166 (V): CA 61.001 61.001 59.972 1.029 RESID 166 (V): CB 31.355 31.355 34.560 -3.205 RESID 166 (V): H 6.838 6.838 7.192 -0.354 RESID 167 (D): N 126.263 126.263 126.670 -0.407 RESID 167 (D): HA 3.848 3.848 4.387 -0.539 RESID 167 (D): CA 51.630 51.630 53.897 -2.267 RESID 167 (D): CB 38.080 38.080 39.533 -1.453 RESID 167 (D): H 8.498 8.498 8.478 0.020 RESID 168 (H): N 119.890 119.890 118.508 1.382 RESID 168 (H): HA 4.346 4.346 4.228 0.118 RESID 168 (H): CA 56.575 56.575 58.643 -2.068 RESID 168 (H): CB 32.462 32.462 30.325 2.138 RESID 168 (H): H 6.977 6.977 7.731 -0.754 RESID 169 (Q): N 119.254 119.254 115.930 3.324 RESID 169 (Q): HA 3.723 3.723 3.979 -0.256 RESID 169 (Q): CA 56.770 56.770 56.597 0.173 RESID 169 (Q): CB 26.521 26.521 27.228 -0.707 RESID 169 (Q): H 9.126 9.126 8.950 0.176 RESID 170 (G): N 111.911 111.911 101.169 10.742 RESID 170 (G): CA 44.824 44.824 44.288 0.536 RESID 170 (G): H 11.556 11.556 5.201 6.355 RESID 171 (C): N 123.390 123.390 121.717 1.673 RESID 171 (C): HA 4.716 4.716 4.941 -0.225 RESID 171 (C): CA 57.785 57.785 55.648 2.137 RESID 171 (C): CB 27.904 27.904 29.038 -1.134 RESID 171 (C): H 8.044 8.044 6.879 1.165 RESID 172 (P): HA 4.618 4.618 4.767 -0.149 RESID 172 (P): CA 61.858 61.858 62.669 -0.811 RESID 172 (P): CB 32.529 32.529 32.288 0.241 RESID 173 (F): N 121.101 121.101 121.860 -0.759 RESID 173 (F): HA 2.656 2.656 4.009 -1.353 RESID 173 (F): CA 57.541 57.541 56.680 0.861 RESID 173 (F): CB 38.746 38.746 38.544 0.202 RESID 173 (F): H 8.842 8.842 7.426 1.416 RESID 174 (Q): N 129.493 129.493 125.913 3.580 RESID 174 (Q): HA 4.317 4.317 4.154 0.163 RESID 174 (Q): CA 50.795 50.795 52.518 -1.723 RESID 174 (Q): CB 29.097 29.097 29.256 -0.159 RESID 174 (Q): H 7.250 7.250 7.910 -0.660 RESID 175 (P): HA 2.914 2.914 3.994 -1.080 RESID 175 (P): CA 62.423 62.423 62.502 -0.079 RESID 176 (W): N 118.133 118.133 118.933 -0.800 RESID 176 (W): HA 4.633 4.633 4.891 -0.258 RESID 176 (W): CA 55.162 55.162 55.284 -0.122 RESID 176 (W): CB 28.889 28.889 30.441 -1.552 RESID 176 (W): H 5.591 5.591 7.510 -1.919 RESID 177 (D): N 121.814 121.814 124.230 -2.416 RESID 177 (D): HA 4.397 4.397 4.427 -0.030 RESID 177 (D): CA 56.172 56.172 55.810 0.361 RESID 177 (D): CB 40.675 40.675 39.280 1.395 RESID 177 (D): H 8.848 8.848 8.860 -0.012 RESID 178 (G): N 111.875 111.875 110.367 1.508 RESID 178 (G): CA 45.666 45.666 45.190 0.476 RESID 178 (G): H 8.987 8.987 8.186 0.801 RESID 179 (L): N 121.470 121.470 122.293 -0.823 RESID 179 (L): HA 4.488 4.488 3.681 0.807 RESID 179 (L): CA 60.782 60.782 58.136 2.646 RESID 179 (L): CB 42.229 42.229 41.216 1.013 RESID 179 (L): H 7.148 7.148 7.951 -0.803 RESID 180 (D): N 119.476 119.476 119.015 0.461 RESID 180 (D): HA 4.492 4.492 4.324 0.168 RESID 180 (D): CA 57.939 57.939 57.701 0.238 RESID 180 (D): CB 40.713 40.713 39.992 0.721 RESID 180 (D): H 8.874 8.874 8.521 0.353 RESID 181 (E): N 122.379 122.379 119.779 2.600 RESID 181 (E): HA 4.012 4.012 3.874 0.138 RESID 181 (E): CA 59.969 59.969 60.212 -0.243 RESID 181 (E): CB 28.926 28.926 29.430 -0.504 RESID 181 (E): H 8.712 8.712 8.469 0.243 RESID 182 (H): N 118.572 118.572 118.029 0.543 RESID 182 (H): HA 4.754 4.754 4.368 0.386 RESID 182 (H): CA 59.029 59.029 59.696 -0.667 RESID 182 (H): CB 28.848 28.848 29.807 -0.959 RESID 182 (H): H 8.854 8.854 8.564 0.290 RESID 183 (S): N 116.329 116.329 114.721 1.608 RESID 183 (S): HA 4.554 4.554 4.210 0.344 RESID 183 (S): CA 63.604 63.604 62.480 1.124 RESID 183 (S): CB 65.216 65.216 62.737 2.479 RESID 183 (S): H 8.665 8.665 7.983 0.682 RESID 184 (Q): N 122.215 122.215 119.769 2.446 RESID 184 (Q): HA 4.247 4.247 4.157 0.090 RESID 184 (Q): CA 58.960 58.960 58.537 0.423 RESID 184 (Q): CB 28.935 28.935 28.441 0.494 RESID 184 (Q): H 8.714 8.714 8.493 0.221 RESID 185 (A): N 124.432 124.432 123.810 0.622 RESID 185 (A): HA 4.284 4.284 4.053 0.231 RESID 185 (A): CA 55.469 55.469 55.192 0.277 RESID 185 (A): CB 18.374 18.374 18.424 -0.050 RESID 185 (A): H 8.258 8.258 8.158 0.100 RESID 186 (L): N 119.941 119.941 118.953 0.988 RESID 186 (L): HA 4.212 4.212 3.800 0.412 RESID 186 (L): CA 58.216 58.216 58.313 -0.097 RESID 186 (L): CB 42.764 42.764 41.615 1.149 RESID 186 (L): H 8.953 8.953 8.186 0.767 RESID 187 (S): N 116.987 116.987 114.478 2.509 RESID 187 (S): HA 4.039 4.039 4.033 0.006 RESID 187 (S): CA 63.302 63.302 61.768 1.534 RESID 187 (S): CB 62.760 62.760 62.744 0.016 RESID 187 (S): H 8.935 8.935 8.330 0.605 RESID 188 (G): N 110.215 110.215 110.198 0.017 RESID 188 (G): CA 47.154 47.154 46.896 0.258 RESID 188 (G): H 8.228 8.228 7.930 0.298 RESID 189 (R): N 122.994 122.994 122.315 0.679 RESID 189 (R): HA 4.237 4.237 4.047 0.190 RESID 189 (R): CA 59.559 59.559 59.080 0.479 RESID 189 (R): CB 30.395 30.395 30.196 0.199 RESID 189 (R): H 7.838 7.838 7.553 0.285 RESID 190 (L): N 119.765 119.765 120.694 -0.929 RESID 190 (L): HA 4.238 4.238 4.029 0.209 RESID 190 (L): CA 58.219 58.219 58.312 -0.093 RESID 190 (L): CB 41.242 41.242 41.749 -0.507 RESID 190 (L): H 8.791 8.791 7.988 0.803 RESID 191 (R): N 118.427 118.427 117.126 1.301 RESID 191 (R): HA 4.043 4.043 3.938 0.105 RESID 191 (R): CA 59.782 59.782 59.176 0.606 RESID 191 (R): CB 30.191 30.191 29.527 0.664 RESID 191 (R): H 8.305 8.305 8.679 -0.374 RESID 192 (A): N 119.414 119.414 122.110 -2.696 RESID 192 (A): HA 4.217 4.217 4.118 0.099 RESID 192 (A): CA 54.716 54.716 54.699 0.017 RESID 192 (A): CB 18.165 18.165 18.483 -0.318 RESID 192 (A): H 7.414 7.414 7.748 -0.334 RESID 193 (I): N 118.949 118.949 119.098 -0.149 RESID 193 (I): HA 3.770 3.770 3.796 -0.026 RESID 193 (I): CA 64.838 64.838 64.105 0.733 RESID 193 (I): CB 39.446 39.446 38.038 1.408 RESID 193 (I): H 7.896 7.896 7.644 0.252 RESID 194 (L): N 116.435 116.435 116.882 -0.447 RESID 194 (L): HA 4.273 4.273 4.019 0.254 RESID 194 (L): CA 55.713 55.713 56.125 -0.412 RESID 194 (L): CB 40.471 40.471 42.358 -1.887 RESID 194 (L): H 8.296 8.296 7.726 0.570 RESID 195 (Q): N 118.580 118.580 114.717 3.863 RESID 195 (Q): HA 4.335 4.335 3.995 0.340 RESID 195 (Q): CA 56.417 56.417 56.628 -0.211 RESID 195 (Q): CB 28.598 28.598 25.923 2.675 RESID 195 (Q): H 7.921 7.921 7.668 0.253 RESID 196 (N): N 118.941 118.941 115.686 3.255 RESID 196 (N): HA 4.702 4.702 4.401 0.301 RESID 196 (N): CA 53.450 53.450 53.835 -0.385 RESID 196 (N): CB 38.825 38.825 38.009 0.816 RESID 196 (N): H 8.078 8.078 7.983 0.095 RESID 197 (Q): N 120.984 120.984 119.483 1.501 RESID 197 (Q): HA 4.356 4.356 4.184 0.172 RESID 197 (Q): CA 56.166 56.166 57.301 -1.135 RESID 197 (Q): CB 29.496 29.496 29.222 0.274 RESID 197 (Q): H 8.526 8.526 8.604 -0.078 RESID 198 (G): N 109.565 109.565 109.794 -0.229 RESID 198 (G): CA 45.384 45.384 45.026 0.358 RESID 198 (G): H 8.467 8.467 8.278 0.189 N HA C CA CB H RESID 3 (A): 2.928 0.134 ----- 0.237 0.550 0.281 RESID 4 (S): -1.885 0.212 ----- -2.006 0.067 0.012 RESID 5 (P): ----- 0.010 ----- -0.080 0.084 ----- RESID 6 (A): -0.042 0.006 ----- 0.372 0.380 -0.108 RESID 7 (S): -0.819 0.348 ----- -0.458 1.553 -0.090 RESID 8 (G): 1.755 ----- ----- 0.960 ----- -0.106 RESID 9 (P): ----- -0.054 ----- 0.163 0.188 ----- RESID 10 (R): -2.436 0.467 ----- 0.667 -0.022 -0.966 RESID 11 (H): ----- 0.018 ----- -0.051 -0.096 ----- RESID 12 (L): 0.749 ----- ----- -0.140 1.973 0.622 RESID 13 (M): 0.104 -0.363 ----- -1.677 1.793 0.792 RESID 14 (D): 2.113 -0.522 ----- -1.880 1.665 -0.052 RESID 15 (P): ----- -0.356 ----- -0.284 -0.422 ----- RESID 16 (H): -1.176 -0.078 ----- -1.352 -0.433 0.010 RESID 17 (I): 3.584 -0.162 ----- -1.664 -1.035 -0.597 RESID 18 (F): 1.114 -0.033 ----- 1.004 0.743 -0.629 RESID 19 (T): -0.727 -0.188 ----- -0.008 -0.319 0.727 RESID 20 (S): -3.474 0.145 ----- -0.700 0.968 -0.598 RESID 21 (N): -3.172 0.022 ----- 2.018 2.902 -0.359 RESID 22 (F): 0.371 -0.162 ----- -0.872 -0.997 0.498 RESID 23 (N): -3.761 0.285 ----- 1.084 -1.382 -1.608 RESID 24 (N): -0.674 0.121 ----- -0.537 -0.265 -0.829 RESID 25 (G): -4.106 ----- ----- 0.149 ----- 0.155 RESID 26 (I): 3.024 0.060 ----- -0.542 2.142 -0.422 RESID 27 (G): 3.633 ----- ----- 0.554 ----- -0.204 RESID 28 (R): -1.378 ----- ----- -0.623 ----- -1.728 RESID 29 (H): ----- ----- ----- 0.503 1.179 -0.348 RESID 30 (K): -2.724 0.187 ----- 1.347 1.708 0.254 RESID 31 (T): 6.081 0.639 ----- 0.414 ----- 1.555 RESID 32 (Y): -1.107 0.014 ----- -0.166 2.261 -0.434 RESID 33 (L): 0.821 -0.273 ----- 1.411 1.550 0.231 RESID 34 (C): -0.663 0.059 ----- 1.946 1.114 0.536 RESID 35 (Y): -1.051 0.759 ----- -0.132 2.526 0.303 RESID 36 (E): -6.899 0.479 ----- 0.205 0.393 0.253 RESID 37 (V): -0.727 0.318 ----- 0.356 1.065 0.509 RESID 38 (E): -2.872 0.142 ----- -0.068 0.961 0.648 RESID 39 (R): -1.755 1.172 ----- -0.243 1.144 1.030 RESID 40 (L): -1.012 0.154 ----- -0.612 -2.088 0.941 RESID 41 (D): -1.574 -0.012 ----- -0.262 -1.083 -0.059 RESID 42 (N): 0.642 0.043 ----- 0.491 0.289 0.158 RESID 43 (G): 2.614 ----- ----- -0.183 ----- 0.211 RESID 44 (T): -5.325 0.344 ----- -1.585 1.674 0.013 RESID 45 (S): -3.015 -0.322 ----- 0.679 0.793 -0.126 RESID 46 (V): 5.078 -0.165 ----- 1.048 1.253 0.778 RESID 47 (K): -1.594 -0.021 ----- 1.245 -0.348 0.357 RESID 48 (M): -0.342 0.588 ----- -0.801 -1.260 0.155 RESID 49 (D): 1.541 -0.079 ----- 0.833 -0.486 -0.163 RESID 50 (Q): -1.486 ----- ----- ----- ----- 0.657 RESID 51 (H): ----- 0.453 ----- -1.528 ----- -0.306 RESID 52 (R): -2.390 0.792 ----- 0.041 0.500 0.128 RESID 53 (G): 3.136 ----- ----- 0.374 ----- 0.283 RESID 54 (F): -2.292 0.366 ----- 0.160 2.699 0.323 RESID 55 (L): -0.570 0.218 ----- 0.403 0.769 0.456 RESID 56 (H): -0.093 0.529 ----- 0.540 0.026 0.037 RESID 57 (N): -3.177 0.021 ----- -0.585 -0.363 0.555 RESID 58 (Q): -0.092 -0.096 ----- 0.130 0.665 0.733 RESID 59 (A): ----- 0.103 ----- 1.754 -0.478 ----- RESID 60 (K): -3.682 -0.530 ----- 0.505 -0.845 0.194 RESID 61 (N): 4.324 -0.004 ----- -1.506 2.007 0.620 RESID 62 (L): 5.910 -0.299 ----- -0.032 -1.135 0.599 RESID 63 (L): 3.805 -0.228 ----- 0.290 -0.319 0.358 RESID 64 (C): -5.185 -0.383 ----- -3.204 1.097 -1.230 RESID 65 (G): 0.801 ----- ----- -0.285 ----- -0.539 RESID 66 (F): 1.422 -0.811 ----- -0.797 0.289 0.091 RESID 67 (Y): 1.830 -0.439 ----- 2.373 -0.186 0.590 RESID 69 (R): 0.741 ----- ----- 3.825 -2.443 0.049 RESID 70 (H): 7.209 0.074 ----- 1.610 1.022 0.142 RESID 71 (A): -2.084 -0.499 ----- 1.153 -0.629 0.326 RESID 72 (E): 1.048 -0.638 ----- 1.875 -1.011 4.275 RESID 73 (L): -4.136 -0.309 ----- -0.848 -2.502 -0.126 RESID 74 (R): -1.065 ----- ----- 0.117 -0.352 -0.073 RESID 75 (F): -0.352 -0.443 ----- 0.810 -0.683 0.503 RESID 76 (L): 1.437 0.031 ----- 0.594 -1.492 -0.055 RESID 77 (D): -0.629 -0.259 ----- -0.453 -0.871 0.895 RESID 78 (L): 1.139 -0.098 ----- -1.659 0.635 -0.155 RESID 79 (V): -1.009 -0.187 ----- 1.078 0.320 -0.493 RESID 80 (P): ----- -0.421 ----- 1.034 -0.888 ----- RESID 81 (S): -1.935 0.042 ----- -0.166 0.785 0.273 RESID 82 (L): 0.505 -0.485 ----- 0.059 -2.398 0.465 RESID 83 (Q): -4.830 -0.193 ----- -0.071 0.333 -0.208 RESID 84 (L): -1.388 -0.401 ----- -1.425 -3.525 0.570 RESID 85 (D): 4.693 0.093 ----- -0.107 1.283 0.449 RESID 86 (P): ----- 0.544 ----- 0.490 -0.661 ----- RESID 87 (A): -1.033 0.350 ----- -1.855 0.683 0.723 RESID 88 (Q): 3.711 0.030 ----- -1.156 -1.231 -0.032 RESID 89 (I): -0.532 0.025 ----- 0.682 0.946 -0.411 RESID 90 (Y): 0.043 0.184 ----- -1.065 -0.814 0.444 RESID 91 (R): -0.012 0.517 ----- -0.973 -0.075 0.381 RESID 92 (V): 3.109 -0.158 ----- -0.284 0.456 0.679 RESID 93 (T): -0.958 0.522 ----- -1.129 0.094 0.831 RESID 94 (W): -3.366 0.526 ----- -2.842 2.739 -0.022 RESID 95 (F): -0.976 0.691 ----- -0.636 -0.941 0.368 RESID 96 (I): 2.755 0.723 ----- -1.361 4.578 0.649 RESID 97 (S): 5.727 -1.280 ----- 1.910 -0.381 0.665 RESID 98 (W): -6.221 0.189 ----- -2.718 3.163 -1.342 RESID 99 (S): -2.046 ----- ----- 0.877 -1.341 0.237 RESID 100 (P): ----- ----- ----- -1.038 2.510 ----- RESID 101 (C): 0.443 ----- ----- 1.540 1.769 0.339 RESID 102 (F): -7.792 ----- ----- 1.685 1.997 0.716 RESID 103 (S): -3.488 -0.490 ----- 1.458 -2.495 2.583 RESID 104 (W): -5.605 -0.848 ----- -0.596 -0.811 -0.679 RESID 105 (G): -0.297 ----- ----- -1.306 ----- -1.524 RESID 106 (C): 0.838 -0.901 ----- 5.973 2.392 -0.476 RESID 107 (A): -5.414 -0.178 ----- 1.642 0.145 0.082 RESID 108 (G): -3.381 ----- ----- -0.269 ----- 0.210 RESID 109 (E): 0.819 0.188 ----- -0.181 0.823 0.212 RESID 110 (V): 1.762 -0.039 ----- 0.661 -0.654 0.204 RESID 111 (R): -0.298 -0.035 ----- 0.112 -0.775 0.166 RESID 112 (A): -0.290 0.073 ----- 0.423 -0.063 -0.061 RESID 113 (F): -0.979 0.109 ----- -0.159 0.287 0.465 RESID 114 (L): 0.785 -0.069 ----- -1.057 -0.878 0.284 RESID 115 (Q): 2.015 0.058 ----- -0.245 -0.066 -0.166 RESID 116 (E): -1.520 -0.049 ----- 0.673 -0.012 -0.138 RESID 117 (N): 2.278 0.116 ----- -0.246 -1.555 -0.105 RESID 118 (T): -3.007 0.225 ----- 0.017 0.514 0.262 RESID 119 (H): 3.605 -0.283 ----- 1.048 1.492 1.144 RESID 120 (V): 5.729 -0.475 ----- 2.882 -1.630 0.227 RESID 121 (R): 3.052 0.260 ----- -1.579 -1.688 0.477 RESID 122 (L): 0.879 0.284 ----- -0.627 2.516 0.748 RESID 123 (R): 1.918 0.014 ----- -0.317 -0.318 0.686 RESID 124 (I): -0.353 0.152 ----- 2.103 3.350 0.314 RESID 125 (F): -0.645 -0.185 ----- 0.223 0.255 1.190 RESID 126 (A): -3.504 0.750 ----- -1.568 0.819 0.662 RESID 127 (A): -3.275 0.343 ----- 1.661 -0.030 0.056 RESID 128 (R): -9.678 ----- ----- -0.320 4.145 -1.266 RESID 129 (I): -2.123 0.013 ----- 0.124 0.249 0.003 RESID 130 (Y): 2.844 0.881 ----- -0.677 -2.011 0.382 RESID 131 (D): 1.425 -1.198 ----- 0.732 -3.328 0.284 RESID 132 (Y): -3.177 -0.695 ----- 0.092 -0.282 -2.342 RESID 133 (D): -1.936 ----- ----- -2.038 1.245 -1.055 RESID 134 (P): ----- -0.429 ----- 0.124 1.197 ----- RESID 135 (L): 1.000 0.444 ----- -1.681 -1.506 0.193 RESID 136 (Y): -1.327 -0.013 ----- 1.088 1.211 -0.303 RESID 137 (K): 3.968 ----- ----- 1.338 -0.236 0.751 RESID 138 (E): 2.050 ----- ----- 0.603 -2.052 0.623 RESID 139 (A): -3.162 -0.219 ----- 0.142 2.014 0.425 RESID 140 (L): -3.183 ----- ----- -0.250 -0.421 -1.462 RESID 141 (Q): 0.198 -0.144 ----- -0.121 -0.963 0.686 RESID 142 (M): -1.372 0.043 ----- 0.601 0.681 -0.017 RESID 143 (L): -0.596 0.130 ----- 1.102 -0.602 -0.188 RESID 144 (R): -0.084 0.498 ----- -0.502 -1.774 -0.265 RESID 145 (D): 4.495 -0.104 ----- 0.425 -0.489 0.977 RESID 146 (A): 0.011 -0.032 ----- -0.530 -0.522 -0.381 RESID 147 (G): -1.883 ----- ----- 0.181 ----- 0.303 RESID 148 (A): 2.648 0.048 ----- 0.431 -2.610 0.796 RESID 149 (Q): 4.312 -0.366 ----- 0.195 -2.907 -0.099 RESID 150 (V): 7.205 -0.206 ----- 1.026 -0.944 0.285 RESID 151 (S): 0.544 0.364 ----- 0.124 0.059 0.246 RESID 152 (I): -0.533 0.586 ----- -3.288 -2.494 0.126 RESID 153 (M): -7.231 -0.711 ----- 1.491 1.130 -0.045 RESID 154 (T): 2.619 0.181 ----- 0.215 0.774 1.533 RESID 155 (Y): -0.958 -0.168 ----- 1.995 1.035 0.772 RESID 156 (D): -1.095 0.053 ----- 0.147 0.658 -0.626 RESID 157 (E): -2.421 -0.202 ----- 1.432 1.600 -0.170 RESID 158 (F): -0.163 -0.215 ----- 1.262 1.045 0.069 RESID 159 (K): 0.569 -0.048 ----- -0.382 -0.112 0.715 RESID 160 (H): -4.718 -0.089 ----- 0.486 -1.710 0.039 RESID 161 (C): 0.481 0.572 ----- 0.347 1.475 -0.228 RESID 162 (W): 1.022 0.226 ----- 0.241 -0.236 0.652 RESID 163 (D): -4.538 0.283 ----- 1.068 0.237 0.374 RESID 164 (T): -1.821 -0.163 ----- 0.216 1.387 -0.002 RESID 165 (F): -2.592 0.007 ----- 0.625 -0.254 0.953 RESID 166 (V): 0.000 -0.376 ----- 1.029 -3.205 -0.354 RESID 167 (D): -0.407 -0.539 ----- -2.267 -1.453 0.020 RESID 168 (H): 1.382 0.118 ----- -2.068 2.138 -0.754 RESID 169 (Q): 3.324 -0.256 ----- 0.173 -0.707 0.176 RESID 170 (G): 10.742 ----- ----- 0.536 ----- 6.355 RESID 171 (C): 1.673 -0.225 ----- 2.137 -1.134 1.165 RESID 172 (P): ----- -0.149 ----- -0.811 0.241 ----- RESID 173 (F): -0.759 -1.353 ----- 0.861 0.202 1.416 RESID 174 (Q): 3.580 0.163 ----- -1.723 -0.159 -0.660 RESID 175 (P): ----- -1.080 ----- -0.079 ----- ----- RESID 176 (W): -0.800 -0.258 ----- -0.122 -1.552 -1.919 RESID 177 (D): -2.416 -0.030 ----- 0.361 1.395 -0.012 RESID 178 (G): 1.508 ----- ----- 0.476 ----- 0.801 RESID 179 (L): -0.823 0.807 ----- 2.646 1.013 -0.803 RESID 180 (D): 0.461 0.168 ----- 0.238 0.721 0.353 RESID 181 (E): 2.600 0.138 ----- -0.243 -0.504 0.243 RESID 182 (H): 0.543 0.386 ----- -0.667 -0.959 0.290 RESID 183 (S): 1.608 0.344 ----- 1.124 2.479 0.682 RESID 184 (Q): 2.446 0.090 ----- 0.423 0.494 0.221 RESID 185 (A): 0.622 0.231 ----- 0.277 -0.050 0.100 RESID 186 (L): 0.988 0.412 ----- -0.097 1.149 0.767 RESID 187 (S): 2.509 0.006 ----- 1.534 0.016 0.605 RESID 188 (G): 0.017 ----- ----- 0.258 ----- 0.298 RESID 189 (R): 0.679 0.190 ----- 0.479 0.199 0.285 RESID 190 (L): -0.929 0.209 ----- -0.093 -0.507 0.803 RESID 191 (R): 1.301 0.105 ----- 0.606 0.664 -0.374 RESID 192 (A): -2.696 0.099 ----- 0.017 -0.318 -0.334 RESID 193 (I): -0.149 -0.026 ----- 0.733 1.408 0.252 RESID 194 (L): -0.447 0.254 ----- -0.412 -1.887 0.570 RESID 195 (Q): 3.863 0.340 ----- -0.211 2.675 0.253 RESID 196 (N): 3.255 0.301 ----- -0.385 0.816 0.095 RESID 197 (Q): 1.501 0.172 ----- -1.135 0.274 -0.078 RESID 198 (G): -0.229 ----- ----- 0.358 ----- 0.189 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 182 Average Difference: 0.090 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 193 Average Difference: -0.030 +/- 0.395 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: 1.189 ppm Count: 195 Average Difference: -0.115 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 178 Average Difference: -0.159 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.861 ppm Count: 184 Average Difference: -0.198 +/- 0.840 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.379 -0.005 RESID 2 (E): CA 56.348 56.348 56.063 0.285 RESID 2 (E): CB 30.453 30.453 30.307 0.146 RESID 3 (A): N 125.932 125.932 127.155 -1.223 RESID 3 (A): HA 4.350 4.350 4.487 -0.137 RESID 3 (A): CA 52.407 52.407 52.284 0.123 RESID 3 (A): CB 19.580 19.580 19.430 0.150 RESID 3 (A): H 8.526 8.526 8.477 0.049 RESID 4 (S): N 116.729 116.729 113.012 3.717 RESID 4 (S): HA 4.766 4.766 4.280 0.486 RESID 4 (S): CA 56.283 56.283 57.864 -1.581 RESID 4 (S): CB 63.278 63.278 63.501 -0.223 RESID 4 (S): H 8.397 8.397 8.037 0.360 RESID 5 (P): HA 4.446 4.446 4.470 -0.024 RESID 5 (P): CA 63.306 63.306 62.963 0.343 RESID 5 (P): CB 32.097 32.097 32.361 -0.264 RESID 6 (A): N 124.236 124.236 121.073 3.163 RESID 6 (A): HA 4.333 4.333 4.618 -0.285 RESID 6 (A): CA 52.563 52.563 51.525 1.038 RESID 6 (A): CB 19.334 19.334 20.974 -1.640 RESID 6 (A): H 8.411 8.411 8.010 0.401 RESID 7 (S): N 114.497 114.497 118.588 -4.091 RESID 7 (S): HA 4.475 4.475 4.420 0.055 RESID 7 (S): CA 58.258 58.258 57.723 0.535 RESID 7 (S): CB 64.174 64.174 64.038 0.136 RESID 7 (S): H 8.195 8.195 8.544 -0.349 RESID 8 (G): N 110.497 110.497 107.707 2.790 RESID 8 (G): CA 44.846 44.846 45.389 -0.543 RESID 8 (G): H 8.226 8.226 8.413 -0.187 RESID 9 (P): HA 4.449 4.449 4.476 -0.027 RESID 9 (P): CA 63.434 63.434 63.066 0.368 RESID 9 (P): CB 32.193 32.193 29.938 2.255 RESID 10 (R): N 120.534 120.534 121.269 -0.735 RESID 10 (R): HA 4.341 4.341 4.399 -0.058 RESID 10 (R): CA 56.016 56.016 54.749 1.267 RESID 10 (R): CB 30.809 30.809 33.907 -3.098 RESID 10 (R): H 8.469 8.469 8.075 0.394 RESID 11 (H): HA 4.825 4.825 4.962 -0.137 RESID 11 (H): CA 55.461 55.461 54.928 0.533 RESID 11 (H): CB 30.191 30.191 29.722 0.469 RESID 12 (L): N 122.284 122.284 121.616 0.668 RESID 12 (L): CA 53.609 53.609 52.897 0.712 RESID 12 (L): CB 45.030 45.030 43.640 1.390 RESID 12 (L): H 8.250 8.250 7.907 0.343 RESID 13 (M): N 121.493 121.493 117.000 4.493 RESID 13 (M): HA 4.038 4.038 4.486 -0.448 RESID 13 (M): CA 54.449 54.449 56.070 -1.621 RESID 13 (M): CB 35.015 35.015 33.020 1.995 RESID 13 (M): H 8.955 8.955 8.385 0.570 RESID 14 (D): N 127.113 127.113 120.141 6.972 RESID 14 (D): HA 4.100 4.100 4.732 -0.632 RESID 14 (D): CA 52.456 52.456 52.346 0.111 RESID 14 (D): CB 42.510 42.510 42.260 0.250 RESID 14 (D): H 8.514 8.514 8.382 0.132 RESID 15 (P): HA 3.853 3.853 4.037 -0.184 RESID 15 (P): CA 66.654 66.654 65.990 0.664 RESID 15 (P): CB 31.651 31.651 31.877 -0.226 RESID 16 (H): N 115.776 115.776 115.385 0.391 RESID 16 (H): HA 4.278 4.278 4.325 -0.047 RESID 16 (H): CA 58.918 58.918 58.800 0.118 RESID 16 (H): CB 29.208 29.208 28.042 1.166 RESID 16 (H): H 8.591 8.591 7.627 0.964 RESID 17 (I): N 122.675 122.675 120.276 2.399 RESID 17 (I): HA 3.484 3.484 3.682 -0.198 RESID 17 (I): CA 63.226 63.226 64.501 -1.275 RESID 17 (I): CB 36.097 36.097 36.766 -0.669 RESID 17 (I): H 7.558 7.558 7.946 -0.388 RESID 18 (F): N 120.513 120.513 120.472 0.041 RESID 18 (F): HA 4.003 4.003 4.183 -0.180 RESID 18 (F): CA 62.804 62.804 61.678 1.126 RESID 18 (F): CB 39.640 39.640 39.492 0.147 RESID 18 (F): H 7.831 7.831 7.937 -0.106 RESID 19 (T): N 114.555 114.555 115.436 -0.881 RESID 19 (T): HA 3.657 3.657 4.139 -0.482 RESID 19 (T): CA 66.485 66.485 66.570 -0.085 RESID 19 (T): CB 68.345 68.345 68.764 -0.419 RESID 19 (T): H 9.036 9.036 8.920 0.116 RESID 20 (S): N 113.030 113.030 117.019 -3.989 RESID 20 (S): HA 4.062 4.062 4.109 -0.047 RESID 20 (S): CA 60.610 60.610 61.397 -0.787 RESID 20 (S): CB 63.843 63.843 62.808 1.035 RESID 20 (S): H 7.809 7.809 8.781 -0.972 RESID 21 (N): N 115.629 115.629 118.215 -2.586 RESID 21 (N): HA 4.411 4.411 4.268 0.143 RESID 21 (N): CA 56.989 56.989 53.916 3.072 RESID 21 (N): CB 41.580 41.580 37.901 3.679 RESID 21 (N): H 7.362 7.362 7.457 -0.095 RESID 22 (F): N 117.773 117.773 115.903 1.870 RESID 22 (F): HA 4.273 4.273 4.577 -0.304 RESID 22 (F): CA 56.460 56.460 56.771 -0.311 RESID 22 (F): CB 37.830 37.830 40.435 -2.605 RESID 22 (F): H 8.296 8.296 7.859 0.437 RESID 23 (N): N 115.026 115.026 120.053 -5.027 RESID 23 (N): HA 4.529 4.529 4.387 0.142 RESID 23 (N): CA 53.642 53.642 52.815 0.827 RESID 23 (N): CB 36.623 36.623 38.084 -1.461 RESID 23 (N): H 6.097 6.097 7.544 -1.447 RESID 24 (N): N 122.900 122.900 121.805 1.095 RESID 24 (N): HA 4.433 4.433 4.258 0.175 RESID 24 (N): CA 53.273 53.273 53.684 -0.411 RESID 24 (N): CB 37.892 37.892 38.050 -0.158 RESID 24 (N): H 7.083 7.083 8.009 -0.926 RESID 25 (G): N 105.587 105.587 112.189 -6.602 RESID 25 (G): CA 44.865 44.865 44.953 -0.088 RESID 25 (G): H 8.520 8.520 8.616 -0.096 RESID 26 (I): N 120.182 120.182 118.182 2.000 RESID 26 (I): HA 4.174 4.174 4.567 -0.393 RESID 26 (I): CA 60.443 60.443 59.145 1.298 RESID 26 (I): CB 40.515 40.515 40.416 0.099 RESID 26 (I): H 6.944 6.944 7.786 -0.842 RESID 27 (G): N 111.665 111.665 105.459 6.206 RESID 27 (G): CA 45.319 45.319 45.149 0.170 RESID 27 (G): H 8.457 8.457 8.195 0.262 RESID 28 (R): N 117.565 117.565 120.051 -2.486 RESID 28 (R): CA 53.565 53.565 55.920 -2.355 RESID 28 (R): H 6.741 6.741 7.839 -1.098 RESID 29 (H): CA 58.003 58.003 56.056 1.947 RESID 29 (H): CB 29.044 29.044 31.137 -2.093 RESID 29 (H): H 8.636 8.636 8.367 0.269 RESID 30 (K): N 119.344 119.344 120.883 -1.539 RESID 30 (K): HA 4.421 4.421 4.265 0.156 RESID 30 (K): CA 56.864 56.864 56.001 0.863 RESID 30 (K): CB 35.191 35.191 34.436 0.755 RESID 30 (K): H 7.870 7.870 8.146 -0.276 RESID 31 (T): N 118.233 118.233 115.417 2.816 RESID 31 (T): HA 4.125 4.125 3.505 0.620 RESID 31 (T): CA 63.175 63.175 62.613 0.562 RESID 31 (T): H 8.436 8.436 7.576 0.860 RESID 32 (Y): N 124.026 124.026 124.181 -0.155 RESID 32 (Y): HA 4.936 4.936 5.059 -0.123 RESID 32 (Y): CA 57.501 57.501 57.417 0.084 RESID 32 (Y): CB 44.404 44.404 42.842 1.562 RESID 32 (Y): H 8.244 8.244 8.821 -0.577 RESID 33 (L): N 125.428 125.428 124.069 1.359 RESID 33 (L): HA 5.079 5.079 5.305 -0.226 RESID 33 (L): CA 54.838 54.838 53.616 1.222 RESID 33 (L): CB 46.984 46.984 45.518 1.466 RESID 33 (L): H 9.232 9.232 8.754 0.478 RESID 34 (C): N 125.975 125.975 126.866 -0.891 RESID 34 (C): HA 5.006 5.006 5.018 -0.012 RESID 34 (C): CA 57.145 57.145 56.062 1.083 RESID 34 (C): CB 28.302 28.302 26.460 1.841 RESID 34 (C): H 9.640 9.640 9.077 0.563 RESID 35 (Y): N 121.183 121.183 122.228 -1.045 RESID 35 (Y): HA 6.488 6.488 5.699 0.789 RESID 35 (Y): CA 54.782 54.782 54.809 -0.027 RESID 35 (Y): CB 43.090 43.090 40.791 2.299 RESID 35 (Y): H 9.094 9.094 8.584 0.510 RESID 36 (E): N 115.538 115.538 120.028 -4.490 RESID 36 (E): HA 5.435 5.435 4.799 0.636 RESID 36 (E): CA 55.391 55.391 55.001 0.390 RESID 36 (E): CB 34.544 34.544 34.892 -0.347 RESID 36 (E): H 8.977 8.977 8.456 0.521 RESID 37 (V): N 121.600 121.600 121.313 0.287 RESID 37 (V): HA 5.159 5.159 4.639 0.520 RESID 37 (V): CA 62.048 62.048 61.945 0.103 RESID 37 (V): CB 35.070 35.070 33.795 1.275 RESID 37 (V): H 9.271 9.271 9.019 0.252 RESID 38 (E): N 125.227 125.227 125.624 -0.397 RESID 38 (E): HA 5.218 5.218 5.238 -0.020 RESID 38 (E): CA 54.252 54.252 54.731 -0.479 RESID 38 (E): CB 34.927 34.927 34.031 0.896 RESID 38 (E): H 9.114 9.114 8.516 0.598 RESID 39 (R): N 124.872 124.872 123.372 1.500 RESID 39 (R): HA 5.365 5.365 4.618 0.747 RESID 39 (R): CA 55.247 55.247 54.770 0.477 RESID 39 (R): CB 32.565 32.565 32.944 -0.379 RESID 39 (R): H 9.215 9.215 8.275 0.940 RESID 40 (L): N 126.510 126.510 124.227 2.283 RESID 40 (L): HA 4.753 4.753 4.695 0.058 RESID 40 (L): CA 54.323 54.323 54.195 0.128 RESID 40 (L): CB 40.843 40.843 43.829 -2.986 RESID 40 (L): H 8.659 8.659 7.860 0.799 RESID 41 (D): N 124.410 124.410 122.900 1.510 RESID 41 (D): HA 4.793 4.793 4.743 0.050 RESID 41 (D): CA 53.218 53.218 53.874 -0.656 RESID 41 (D): CB 41.733 41.733 41.972 -0.239 RESID 41 (D): H 8.575 8.575 8.193 0.382 RESID 42 (N): N 123.319 123.319 123.892 -0.573 RESID 42 (N): HA 4.420 4.420 4.397 0.023 RESID 42 (N): CA 54.173 54.173 53.795 0.378 RESID 42 (N): CB 37.847 37.847 37.620 0.227 RESID 42 (N): H 9.048 9.048 8.953 0.095 RESID 43 (G): N 106.044 106.044 102.858 3.186 RESID 43 (G): CA 45.394 45.394 45.150 0.244 RESID 43 (G): H 8.548 8.548 8.306 0.242 RESID 44 (T): N 115.893 115.893 120.083 -4.190 RESID 44 (T): HA 4.524 4.524 4.334 0.190 RESID 44 (T): CA 61.285 61.285 61.892 -0.608 RESID 44 (T): CB 70.572 70.572 69.088 1.484 RESID 44 (T): H 7.833 7.833 7.923 -0.090 RESID 45 (S): N 119.589 119.589 124.495 -4.906 RESID 45 (S): HA 4.804 4.804 4.917 -0.113 RESID 45 (S): CA 58.080 58.080 58.725 -0.645 RESID 45 (S): CB 64.265 64.265 63.403 0.862 RESID 45 (S): H 8.590 8.590 8.762 -0.172 RESID 46 (V): N 125.827 125.827 126.603 -0.776 RESID 46 (V): HA 4.293 4.293 4.191 0.102 RESID 46 (V): CA 61.843 61.843 61.754 0.089 RESID 46 (V): CB 33.517 33.517 33.158 0.359 RESID 46 (V): H 9.034 9.034 8.567 0.467 RESID 47 (K): N 126.528 126.528 128.505 -1.977 RESID 47 (K): HA 4.285 4.285 4.549 -0.264 RESID 47 (K): CA 57.665 57.665 55.334 2.330 RESID 47 (K): CB 32.792 32.792 33.860 -1.068 RESID 47 (K): H 8.738 8.738 8.442 0.296 RESID 48 (M): N 122.645 122.645 125.978 -3.333 RESID 48 (M): HA 5.195 5.195 4.660 0.535 RESID 48 (M): CA 54.747 54.747 55.491 -0.744 RESID 48 (M): CB 32.379 32.379 33.590 -1.211 RESID 48 (M): H 8.334 8.334 8.279 0.055 RESID 49 (D): N 123.713 123.713 122.159 1.554 RESID 49 (D): HA 4.424 4.424 4.580 -0.156 RESID 49 (D): CA 56.610 56.610 56.171 0.439 RESID 49 (D): CB 41.034 41.034 41.280 -0.246 RESID 49 (D): H 8.575 8.575 8.661 -0.086 RESID 50 (Q): N 117.540 117.540 120.163 -2.623 RESID 50 (Q): H 9.110 9.110 8.515 0.595 RESID 51 (H): HA 5.151 5.151 4.740 0.411 RESID 51 (H): CA 54.834 54.834 56.571 -1.736 RESID 51 (H): H 8.031 8.031 8.451 -0.420 RESID 52 (R): N 117.888 117.888 119.803 -1.915 RESID 52 (R): HA 5.237 5.237 4.225 1.012 RESID 52 (R): CA 55.055 55.055 54.913 0.142 RESID 52 (R): CB 33.054 33.054 31.953 1.101 RESID 52 (R): H 7.685 7.685 7.457 0.228 RESID 53 (G): N 108.573 108.573 105.539 3.034 RESID 53 (G): CA 45.708 45.708 45.246 0.462 RESID 53 (G): H 7.529 7.529 7.273 0.256 RESID 54 (F): N 113.146 113.146 115.662 -2.516 RESID 54 (F): HA 5.995 5.995 5.727 0.268 RESID 54 (F): CA 55.856 55.856 55.889 -0.033 RESID 54 (F): CB 44.363 44.363 41.878 2.485 RESID 54 (F): H 8.287 8.287 7.842 0.445 RESID 55 (L): N 119.389 119.389 120.740 -1.351 RESID 55 (L): HA 4.695 4.695 4.514 0.181 RESID 55 (L): CA 53.712 53.712 53.177 0.535 RESID 55 (L): CB 46.628 46.628 46.321 0.307 RESID 55 (L): H 9.452 9.452 8.928 0.524 RESID 56 (H): N 114.176 114.176 112.756 1.420 RESID 56 (H): HA 5.439 5.439 4.888 0.551 RESID 56 (H): CA 53.465 53.465 53.445 0.020 RESID 56 (H): CB 31.467 31.467 31.562 -0.095 RESID 56 (H): H 7.709 7.709 7.349 0.360 RESID 57 (N): N 116.522 116.522 118.065 -1.543 RESID 57 (N): HA 4.415 4.415 4.531 -0.116 RESID 57 (N): CA 54.184 54.184 53.877 0.306 RESID 57 (N): CB 38.662 38.662 39.818 -1.155 RESID 57 (N): H 8.684 8.684 7.977 0.707 RESID 58 (Q): N 122.850 122.850 122.530 0.320 RESID 58 (Q): HA 4.389 4.389 3.540 0.849 RESID 58 (Q): CA 54.853 54.853 58.382 -3.529 RESID 58 (Q): CB 30.382 30.382 28.364 2.018 RESID 58 (Q): H 9.099 9.099 8.605 0.494 RESID 59 (A): HA 4.300 4.300 4.030 0.270 RESID 59 (A): CA 52.504 52.504 53.100 -0.596 RESID 59 (A): CB 19.421 19.421 18.690 0.731 RESID 60 (K): N 119.998 119.998 121.258 -1.260 RESID 60 (K): HA 3.776 3.776 4.560 -0.784 RESID 60 (K): CA 56.301 56.301 55.679 0.622 RESID 60 (K): CB 32.816 32.816 31.817 0.999 RESID 60 (K): H 8.344 8.344 8.623 -0.279 RESID 61 (N): N 119.688 119.688 120.163 -0.475 RESID 61 (N): HA 4.455 4.455 5.025 -0.570 RESID 61 (N): CA 52.904 52.904 53.064 -0.160 RESID 61 (N): CB 38.537 38.537 39.785 -1.248 RESID 61 (N): H 8.643 8.643 8.217 0.426 RESID 62 (L): N 124.761 124.761 118.477 6.284 RESID 62 (L): HA 3.934 3.934 4.460 -0.526 RESID 62 (L): CA 57.245 57.245 55.642 1.603 RESID 62 (L): CB 40.943 40.943 40.885 0.058 RESID 62 (L): H 8.873 8.873 8.232 0.641 RESID 63 (L): N 120.312 120.312 121.319 -1.007 RESID 63 (L): HA 4.199 4.199 4.075 0.124 RESID 63 (L): CA 57.077 57.077 56.858 0.219 RESID 63 (L): CB 41.257 41.257 41.853 -0.596 RESID 63 (L): H 8.145 8.145 8.290 -0.145 RESID 64 (C): N 113.898 113.898 116.703 -2.805 RESID 64 (C): HA 4.171 4.171 4.622 -0.451 RESID 64 (C): CA 57.784 57.784 58.306 -0.522 RESID 64 (C): CB 28.718 28.718 29.154 -0.436 RESID 64 (C): H 7.376 7.376 8.249 -0.873 RESID 65 (G): N 108.894 108.894 110.087 -1.193 RESID 65 (G): CA 45.983 45.983 45.098 0.885 RESID 65 (G): H 7.789 7.789 7.911 -0.122 RESID 66 (F): N 118.711 118.711 119.123 -0.412 RESID 66 (F): HA 3.917 3.917 4.445 -0.528 RESID 66 (F): CA 55.940 55.940 57.517 -1.577 RESID 66 (F): CB 40.268 40.268 39.156 1.112 RESID 66 (F): H 7.699 7.699 7.834 -0.135 RESID 67 (Y): N 124.623 124.623 118.826 5.797 RESID 67 (Y): HA 4.300 4.300 4.510 -0.210 RESID 67 (Y): CA 58.764 58.764 59.114 -0.350 RESID 67 (Y): CB 38.153 38.153 38.583 -0.430 RESID 67 (Y): H 8.568 8.568 7.881 0.687 RESID 69 (R): N 121.427 121.427 120.210 1.217 RESID 69 (R): CA 57.057 57.057 54.471 2.586 RESID 69 (R): CB 32.296 32.296 31.920 0.376 RESID 69 (R): H 8.313 8.313 7.417 0.896 RESID 70 (H): N 128.351 128.351 118.681 9.670 RESID 70 (H): HA 4.782 4.782 4.838 -0.056 RESID 70 (H): CA 56.716 56.716 54.846 1.870 RESID 70 (H): CB 31.776 31.776 30.778 0.998 RESID 70 (H): H 9.182 9.182 7.952 1.230 RESID 71 (A): N 125.649 125.649 124.474 1.175 RESID 71 (A): HA 3.357 3.357 3.915 -0.558 RESID 71 (A): CA 55.782 55.782 55.209 0.573 RESID 71 (A): CB 18.010 18.010 18.571 -0.561 RESID 71 (A): H 8.968 8.968 9.096 -0.128 RESID 72 (E): N 119.941 119.941 118.625 1.316 RESID 72 (E): HA 2.977 2.977 3.746 -0.769 RESID 72 (E): CA 60.956 60.956 59.527 1.429 RESID 72 (E): CB 28.006 28.006 28.999 -0.993 RESID 72 (E): H 12.692 12.692 8.427 4.265 RESID 73 (L): N 114.882 114.882 119.881 -4.999 RESID 73 (L): HA 3.585 3.585 4.277 -0.692 RESID 73 (L): CA 56.661 56.661 57.532 -0.871 RESID 73 (L): CB 39.245 39.245 41.489 -2.244 RESID 73 (L): H 6.637 6.637 8.035 -1.398 RESID 74 (R): N 117.799 117.799 119.139 -1.340 RESID 74 (R): CA 59.042 59.042 59.434 -0.392 RESID 74 (R): CB 29.175 29.175 30.129 -0.954 RESID 74 (R): H 7.556 7.556 7.853 -0.297 RESID 75 (F): N 119.783 119.783 119.734 0.049 RESID 75 (F): HA 3.561 3.561 4.049 -0.488 RESID 75 (F): CA 61.674 61.674 60.395 1.280 RESID 75 (F): CB 38.038 38.038 38.794 -0.756 RESID 75 (F): H 8.233 8.233 7.927 0.306 RESID 76 (L): N 119.526 119.526 119.427 0.099 RESID 76 (L): HA 3.558 3.558 3.468 0.090 RESID 76 (L): CA 58.039 58.039 57.054 0.985 RESID 76 (L): CB 39.016 39.016 41.665 -2.649 RESID 76 (L): H 7.629 7.629 8.306 -0.677 RESID 77 (D): N 118.215 118.215 119.467 -1.252 RESID 77 (D): HA 4.158 4.158 4.427 -0.269 RESID 77 (D): CA 56.400 56.400 56.986 -0.585 RESID 77 (D): CB 40.368 40.368 41.343 -0.975 RESID 77 (D): H 8.190 8.190 8.069 0.121 RESID 78 (L): N 117.496 117.496 114.609 2.887 RESID 78 (L): HA 4.290 4.290 4.512 -0.222 RESID 78 (L): CA 54.985 54.985 55.500 -0.515 RESID 78 (L): CB 42.401 42.401 41.647 0.754 RESID 78 (L): H 7.252 7.252 7.196 0.056 RESID 79 (V): N 120.915 120.915 123.010 -2.095 RESID 79 (V): HA 3.223 3.223 3.619 -0.396 RESID 79 (V): CA 68.528 68.528 67.629 0.899 RESID 79 (V): CB 29.120 29.120 28.944 0.176 RESID 79 (V): H 7.179 7.179 6.863 0.316 RESID 80 (P): HA 3.975 3.975 4.376 -0.401 RESID 80 (P): CA 66.787 66.787 65.225 1.562 RESID 80 (P): CB 29.808 29.808 30.907 -1.099 RESID 81 (S): N 112.727 112.727 111.901 0.826 RESID 81 (S): HA 4.314 4.314 4.261 0.053 RESID 81 (S): CA 60.618 60.618 60.361 0.257 RESID 81 (S): CB 63.450 63.450 62.812 0.638 RESID 81 (S): H 7.828 7.828 7.618 0.210 RESID 82 (L): N 120.918 120.918 120.538 0.380 RESID 82 (L): HA 3.874 3.874 4.524 -0.650 RESID 82 (L): CA 55.492 55.492 55.358 0.134 RESID 82 (L): CB 40.211 40.211 42.851 -2.640 RESID 82 (L): H 7.912 7.912 7.440 0.472 RESID 83 (Q): N 111.397 111.397 116.827 -5.430 RESID 83 (Q): HA 3.808 3.808 3.993 -0.185 RESID 83 (Q): CA 56.166 56.166 55.721 0.445 RESID 83 (Q): CB 26.668 26.668 27.174 -0.506 RESID 83 (Q): H 7.458 7.458 8.061 -0.603 RESID 84 (L): N 118.520 118.520 120.293 -1.773 RESID 84 (L): HA 3.719 3.719 4.086 -0.367 RESID 84 (L): CA 54.742 54.742 55.261 -0.519 RESID 84 (L): CB 39.245 39.245 41.546 -2.301 RESID 84 (L): H 8.736 8.736 7.978 0.758 RESID 85 (D): N 126.187 126.187 125.197 0.990 RESID 85 (D): HA 4.883 4.883 4.968 -0.085 RESID 85 (D): CA 51.346 51.346 51.755 -0.409 RESID 85 (D): CB 42.948 42.948 42.913 0.035 RESID 85 (D): H 8.415 8.415 8.481 -0.066 RESID 86 (P): HA 3.928 3.928 4.629 -0.701 RESID 86 (P): CA 63.638 63.638 63.896 -0.258 RESID 86 (P): CB 31.286 31.286 32.239 -0.953 RESID 87 (A): N 121.030 121.030 120.173 0.857 RESID 87 (A): HA 4.418 4.418 4.182 0.236 RESID 87 (A): CA 52.172 52.172 53.878 -1.706 RESID 87 (A): CB 19.348 19.348 18.873 0.475 RESID 87 (A): H 8.504 8.504 8.130 0.374 RESID 88 (Q): N 119.601 119.601 114.177 5.424 RESID 88 (Q): HA 4.522 4.522 4.581 -0.059 RESID 88 (Q): CA 53.434 53.434 54.471 -1.037 RESID 88 (Q): CB 30.049 30.049 33.037 -2.988 RESID 88 (Q): H 8.125 8.125 7.575 0.550 RESID 89 (I): N 118.195 118.195 119.890 -1.695 RESID 89 (I): HA 4.969 4.969 4.281 0.688 RESID 89 (I): CA 59.541 59.541 60.457 -0.916 RESID 89 (I): CB 39.252 39.252 38.872 0.380 RESID 89 (I): H 8.099 8.099 8.577 -0.478 RESID 90 (Y): N 122.421 122.421 125.465 -3.044 RESID 90 (Y): HA 5.361 5.361 5.012 0.349 RESID 90 (Y): CA 56.040 56.040 56.938 -0.898 RESID 90 (Y): CB 42.826 42.826 43.389 -0.563 RESID 90 (Y): H 8.892 8.892 8.253 0.639 RESID 91 (R): N 121.043 121.043 122.251 -1.208 RESID 91 (R): HA 5.243 5.243 4.957 0.286 RESID 91 (R): CA 54.535 54.535 55.929 -1.394 RESID 91 (R): CB 33.132 33.132 33.242 -0.110 RESID 91 (R): H 9.327 9.327 9.086 0.241 RESID 92 (V): N 132.287 132.287 128.877 3.410 RESID 92 (V): HA 4.924 4.924 5.100 -0.176 RESID 92 (V): CA 60.905 60.905 60.352 0.553 RESID 92 (V): CB 32.853 32.853 32.890 -0.037 RESID 92 (V): H 9.668 9.668 9.147 0.521 RESID 93 (T): N 124.468 124.468 124.149 0.319 RESID 93 (T): HA 5.264 5.264 4.747 0.517 RESID 93 (T): CA 61.616 61.616 62.577 -0.961 RESID 93 (T): CB 70.082 70.082 69.816 0.266 RESID 93 (T): H 9.381 9.381 8.501 0.880 RESID 94 (W): N 124.491 124.491 127.769 -3.278 RESID 94 (W): HA 5.666 5.666 5.038 0.628 RESID 94 (W): CA 52.205 52.205 55.240 -3.035 RESID 94 (W): CB 33.668 33.668 31.062 2.606 RESID 94 (W): H 9.071 9.071 9.194 -0.123 RESID 95 (F): N 122.179 122.179 122.732 -0.553 RESID 95 (F): HA 5.670 5.670 5.015 0.655 RESID 95 (F): CA 56.774 56.774 57.288 -0.514 RESID 95 (F): CB 39.449 39.449 40.633 -1.184 RESID 95 (F): H 9.578 9.578 8.757 0.821 RESID 96 (I): N 125.072 125.072 121.639 3.433 RESID 96 (I): HA 5.973 5.973 5.142 0.831 RESID 96 (I): CA 58.427 58.427 59.891 -1.464 RESID 96 (I): CB 45.073 45.073 40.222 4.851 RESID 96 (I): H 9.816 9.816 8.402 1.414 RESID 97 (S): N 124.020 124.020 118.542 5.478 RESID 97 (S): HA 3.623 3.623 4.831 -1.208 RESID 97 (S): CA 61.750 61.750 59.633 2.117 RESID 97 (S): CB 63.711 63.711 64.141 -0.430 RESID 97 (S): H 9.156 9.156 8.471 0.685 RESID 98 (W): N 114.829 114.829 122.394 -7.565 RESID 98 (W): HA 5.339 5.339 5.164 0.175 RESID 98 (W): CA 54.671 54.671 57.018 -2.347 RESID 98 (W): CB 34.751 34.751 31.511 3.240 RESID 98 (W): H 6.619 6.619 7.813 -1.194 RESID 99 (S): N 115.444 115.444 120.973 -5.529 RESID 99 (S): CA 58.045 58.045 57.909 0.136 RESID 99 (S): CB 61.927 61.927 62.361 -0.434 RESID 99 (S): H 8.590 8.590 8.061 0.529 RESID 100 (P): CA 61.925 61.925 63.431 -1.506 RESID 100 (P): CB 34.796 34.796 32.603 2.193 RESID 101 (C): N 121.768 121.768 115.602 6.166 RESID 101 (C): CA 58.659 58.659 56.994 1.665 RESID 101 (C): CB 30.189 30.189 28.477 1.712 RESID 101 (C): H 8.686 8.686 8.428 0.258 RESID 102 (F): N 115.031 115.031 123.102 -8.071 RESID 102 (F): CA 58.960 58.960 57.166 1.794 RESID 102 (F): CB 40.157 40.157 38.905 1.252 RESID 102 (F): H 9.318 9.318 8.537 0.781 RESID 103 (S): N 119.552 119.552 123.984 -4.432 RESID 103 (S): HA 3.713 3.713 4.198 -0.485 RESID 103 (S): CA 63.368 63.368 62.231 1.137 RESID 103 (S): CB 60.539 60.539 62.799 -2.260 RESID 103 (S): H 10.858 10.858 8.920 1.938 RESID 104 (W): N 117.909 117.909 121.530 -3.621 RESID 104 (W): HA 3.776 3.776 4.680 -0.904 RESID 104 (W): CA 59.214 59.214 59.947 -0.733 RESID 104 (W): CB 27.886 27.886 28.910 -1.024 RESID 104 (W): H 7.880 7.880 8.648 -0.768 RESID 105 (G): N 106.359 106.359 108.436 -2.077 RESID 105 (G): CA 46.081 46.081 46.775 -0.694 RESID 105 (G): H 7.468 7.468 8.860 -1.392 RESID 106 (C): N 120.359 120.359 120.857 -0.498 RESID 106 (C): HA 3.859 3.859 4.399 -0.540 RESID 106 (C): CA 67.102 67.102 63.018 4.084 RESID 106 (C): CB 28.718 28.718 26.330 2.388 RESID 106 (C): H 7.366 7.366 8.048 -0.682 RESID 107 (A): N 119.725 119.725 122.374 -2.649 RESID 107 (A): HA 3.865 3.865 4.017 -0.152 RESID 107 (A): CA 56.934 56.934 55.035 1.899 RESID 107 (A): CB 18.443 18.443 18.081 0.362 RESID 107 (A): H 8.719 8.719 8.612 0.107 RESID 108 (G): N 103.829 103.829 106.840 -3.011 RESID 108 (G): CA 46.894 46.894 47.112 -0.218 RESID 108 (G): H 8.555 8.555 8.747 -0.192 RESID 109 (E): N 123.162 123.162 120.565 2.597 RESID 109 (E): HA 4.266 4.266 4.116 0.150 RESID 109 (E): CA 59.292 59.292 58.802 0.490 RESID 109 (E): CB 30.382 30.382 29.735 0.647 RESID 109 (E): H 8.023 8.023 7.654 0.369 RESID 110 (V): N 121.866 121.866 119.404 2.462 RESID 110 (V): HA 3.699 3.699 3.823 -0.124 RESID 110 (V): CA 67.043 67.043 66.017 1.026 RESID 110 (V): CB 31.006 31.006 31.511 -0.505 RESID 110 (V): H 8.942 8.942 7.199 1.743 RESID 111 (R): N 120.587 120.587 119.548 1.039 RESID 111 (R): HA 3.786 3.786 3.914 -0.128 RESID 111 (R): CA 60.081 60.081 59.413 0.668 RESID 111 (R): CB 29.175 29.175 28.864 0.311 RESID 111 (R): H 8.653 8.653 8.773 -0.120 RESID 112 (A): N 120.687 120.687 121.721 -1.034 RESID 112 (A): HA 4.134 4.134 4.063 0.071 RESID 112 (A): CA 55.418 55.418 54.510 0.908 RESID 112 (A): CB 17.991 17.991 18.584 -0.593 RESID 112 (A): H 7.875 7.875 7.705 0.170 RESID 113 (F): N 118.950 118.950 119.973 -1.023 RESID 113 (F): HA 4.337 4.337 4.098 0.239 RESID 113 (F): CA 61.376 61.376 61.342 0.034 RESID 113 (F): CB 39.387 39.387 39.012 0.375 RESID 113 (F): H 8.139 8.139 7.618 0.521 RESID 114 (L): N 120.595 120.595 119.655 0.940 RESID 114 (L): HA 3.800 3.800 3.873 -0.073 RESID 114 (L): CA 57.133 57.133 57.776 -0.643 RESID 114 (L): CB 40.909 40.909 41.715 -0.806 RESID 114 (L): H 8.639 8.639 7.885 0.754 RESID 115 (Q): N 117.666 117.666 116.762 0.904 RESID 115 (Q): HA 4.023 4.023 3.938 0.085 RESID 115 (Q): CA 58.386 58.386 58.462 -0.076 RESID 115 (Q): CB 28.538 28.538 28.412 0.126 RESID 115 (Q): H 8.167 8.167 7.773 0.394 RESID 116 (E): N 115.380 115.380 118.093 -2.713 RESID 116 (E): HA 4.322 4.322 4.283 0.039 RESID 116 (E): CA 57.062 57.062 56.908 0.154 RESID 116 (E): CB 30.715 30.715 31.094 -0.379 RESID 116 (E): H 7.448 7.448 7.689 -0.241 RESID 117 (N): N 119.831 119.831 116.261 3.570 RESID 117 (N): HA 5.065 5.065 4.817 0.248 RESID 117 (N): CA 52.185 52.185 52.459 -0.274 RESID 117 (N): CB 38.246 38.246 39.491 -1.245 RESID 117 (N): H 7.632 7.632 7.729 -0.097 RESID 118 (T): N 111.041 111.041 115.123 -4.082 RESID 118 (T): HA 4.317 4.317 4.123 0.194 RESID 118 (T): CA 64.081 64.081 63.775 0.306 RESID 118 (T): CB 68.767 68.767 68.510 0.257 RESID 118 (T): H 8.054 8.054 7.870 0.184 RESID 119 (H): N 120.403 120.403 116.232 4.171 RESID 119 (H): HA 4.289 4.289 4.606 -0.317 RESID 119 (H): CA 56.601 56.601 55.456 1.145 RESID 119 (H): CB 30.320 30.320 29.515 0.805 RESID 119 (H): H 9.248 9.248 8.106 1.142 RESID 120 (V): N 120.001 120.001 119.439 0.562 RESID 120 (V): HA 4.526 4.526 4.728 -0.202 RESID 120 (V): CA 61.890 61.890 59.321 2.569 RESID 120 (V): CB 32.995 32.995 34.279 -1.284 RESID 120 (V): H 7.379 7.379 7.372 0.007 RESID 121 (R): N 125.312 125.312 128.162 -2.850 RESID 121 (R): HA 4.810 4.810 4.567 0.243 RESID 121 (R): CA 53.067 53.067 54.986 -1.919 RESID 121 (R): CB 30.580 30.580 31.912 -1.332 RESID 121 (R): H 8.775 8.775 8.670 0.105 RESID 122 (L): N 125.483 125.483 123.770 1.713 RESID 122 (L): HA 5.160 5.160 5.327 -0.167 RESID 122 (L): CA 53.301 53.301 53.398 -0.097 RESID 122 (L): CB 46.672 46.672 45.625 1.047 RESID 122 (L): H 9.345 9.345 8.594 0.751 RESID 123 (R): N 127.748 127.748 124.059 3.689 RESID 123 (R): HA 4.736 4.736 4.392 0.344 RESID 123 (R): CA 54.167 54.167 54.851 -0.684 RESID 123 (R): CB 32.812 32.812 32.114 0.698 RESID 123 (R): H 9.053 9.053 8.265 0.788 RESID 124 (I): N 123.665 123.665 123.874 -0.209 RESID 124 (I): HA 4.442 4.442 4.323 0.119 RESID 124 (I): CA 60.759 60.759 60.095 0.664 RESID 124 (I): CB 41.893 41.893 40.068 1.825 RESID 124 (I): H 9.019 9.019 8.581 0.438 RESID 125 (F): N 126.320 126.320 127.465 -1.145 RESID 125 (F): HA 5.165 5.165 5.402 -0.237 RESID 125 (F): CA 55.914 55.914 55.668 0.246 RESID 125 (F): CB 40.819 40.819 40.285 0.534 RESID 125 (F): H 9.359 9.359 8.096 1.263 RESID 126 (A): N 124.526 124.526 127.740 -3.214 RESID 126 (A): HA 5.816 5.816 4.797 1.019 RESID 126 (A): CA 48.870 48.870 51.495 -2.625 RESID 126 (A): CB 20.334 20.334 19.092 1.242 RESID 126 (A): H 9.091 9.091 8.435 0.656 RESID 127 (A): N 126.272 126.272 128.877 -2.605 RESID 127 (A): HA 4.751 4.751 4.489 0.262 RESID 127 (A): CA 55.468 55.468 53.644 1.824 RESID 127 (A): CB 19.605 19.605 19.837 -0.232 RESID 127 (A): H 9.049 9.049 9.153 -0.104 RESID 128 (R): N 108.570 108.570 118.147 -9.577 RESID 128 (R): CA 54.414 54.414 54.636 -0.222 RESID 128 (R): CB 37.206 37.206 33.114 4.092 RESID 128 (R): H 6.741 6.741 7.593 -0.852 RESID 129 (I): N 121.285 121.285 123.779 -2.494 RESID 129 (I): HA 4.291 4.291 4.100 0.191 RESID 129 (I): CA 60.867 60.867 60.547 0.320 RESID 129 (I): CB 38.829 38.829 38.428 0.401 RESID 129 (I): H 8.340 8.340 8.356 -0.016 RESID 130 (Y): N 130.143 130.143 125.521 4.622 RESID 130 (Y): HA 5.335 5.335 4.307 1.028 RESID 130 (Y): CA 56.926 56.926 58.370 -1.444 RESID 130 (Y): CB 38.163 38.163 40.825 -2.662 RESID 130 (Y): H 8.870 8.870 8.883 -0.013 RESID 131 (D): N 123.662 123.662 122.470 1.192 RESID 131 (D): HA 3.667 3.667 4.957 -1.290 RESID 131 (D): CA 54.713 54.713 53.867 0.847 RESID 131 (D): CB 38.901 38.901 43.256 -4.355 RESID 131 (D): H 8.123 8.123 8.194 -0.071 RESID 132 (Y): N 116.852 116.852 120.109 -3.257 RESID 132 (Y): HA 3.915 3.915 4.438 -0.523 RESID 132 (Y): CA 59.468 59.468 59.287 0.181 RESID 132 (Y): CB 39.037 39.037 38.824 0.213 RESID 132 (Y): H 6.448 6.448 8.675 -2.227 RESID 133 (D): N 116.930 116.930 119.582 -2.652 RESID 133 (D): CA 50.165 50.165 51.673 -1.508 RESID 133 (D): CB 42.782 42.782 40.800 1.982 RESID 133 (D): H 7.005 7.005 7.787 -0.782 RESID 134 (P): HA 4.103 4.103 4.239 -0.136 RESID 134 (P): CA 63.701 63.701 64.415 -0.714 RESID 134 (P): CB 32.090 32.090 31.948 0.142 RESID 135 (L): N 120.252 120.252 118.551 1.701 RESID 135 (L): HA 4.698 4.698 4.048 0.650 RESID 135 (L): CA 54.381 54.381 56.527 -2.146 RESID 135 (L): CB 39.744 39.744 40.648 -0.904 RESID 135 (L): H 8.456 8.456 7.914 0.542 RESID 136 (Y): N 117.432 117.432 120.831 -3.399 RESID 136 (Y): HA 4.061 4.061 3.960 0.101 RESID 136 (Y): CA 61.058 61.058 61.332 -0.274 RESID 136 (Y): CB 37.580 37.580 37.955 -0.375 RESID 136 (Y): H 8.028 8.028 7.784 0.244 RESID 137 (K): N 122.000 122.000 117.651 4.349 RESID 137 (K): CA 60.299 60.299 59.469 0.830 RESID 137 (K): CB 30.798 30.798 31.435 -0.637 RESID 137 (K): H 7.503 7.503 7.567 -0.064 RESID 138 (E): N 121.833 121.833 121.197 0.636 RESID 138 (E): CA 59.841 59.841 58.806 1.035 RESID 138 (E): CB 27.469 27.469 29.302 -1.833 RESID 138 (E): H 8.752 8.752 8.202 0.550 RESID 139 (A): N 119.592 119.592 121.710 -2.118 RESID 139 (A): HA 3.846 3.846 4.145 -0.299 RESID 139 (A): CA 55.140 55.140 54.944 0.196 RESID 139 (A): CB 20.255 20.255 18.186 2.069 RESID 139 (A): H 7.682 7.682 8.036 -0.354 RESID 140 (L): N 116.268 116.268 120.342 -4.074 RESID 140 (L): CA 58.193 58.193 58.116 0.077 RESID 140 (L): CB 41.095 41.095 41.728 -0.633 RESID 140 (L): H 7.175 7.175 7.468 -0.293 RESID 141 (Q): N 117.550 117.550 117.237 0.313 RESID 141 (Q): HA 3.719 3.719 4.019 -0.300 RESID 141 (Q): CA 59.051 59.051 57.913 1.138 RESID 141 (Q): CB 27.594 27.594 28.297 -0.703 RESID 141 (Q): H 8.322 8.322 7.713 0.609 RESID 142 (M): N 118.520 118.520 120.614 -2.094 RESID 142 (M): HA 4.135 4.135 4.155 -0.020 RESID 142 (M): CA 59.051 59.051 58.724 0.327 RESID 142 (M): CB 33.170 33.170 32.508 0.662 RESID 142 (M): H 8.241 8.241 8.056 0.185 RESID 143 (L): N 118.659 118.659 119.030 -0.371 RESID 143 (L): HA 4.292 4.292 4.028 0.264 RESID 143 (L): CA 58.115 58.115 57.519 0.596 RESID 143 (L): CB 41.377 41.377 41.628 -0.251 RESID 143 (L): H 7.932 7.932 8.345 -0.413 RESID 144 (R): N 121.294 121.294 120.605 0.689 RESID 144 (R): HA 4.426 4.426 3.846 0.580 RESID 144 (R): CA 58.989 58.989 59.482 -0.493 RESID 144 (R): CB 28.108 28.108 29.898 -1.790 RESID 144 (R): H 7.968 7.968 7.646 0.322 RESID 145 (D): N 122.553 122.553 117.550 5.003 RESID 145 (D): HA 4.429 4.429 4.492 -0.063 RESID 145 (D): CA 56.578 56.578 56.291 0.286 RESID 145 (D): CB 39.590 39.590 40.925 -1.335 RESID 145 (D): H 8.868 8.868 7.708 1.160 RESID 146 (A): N 120.102 120.102 120.261 -0.159 RESID 146 (A): HA 4.418 4.418 4.255 0.163 RESID 146 (A): CA 52.034 52.034 52.800 -0.766 RESID 146 (A): CB 19.295 19.295 19.951 -0.656 RESID 146 (A): H 7.737 7.737 8.058 -0.321 RESID 147 (G): N 105.039 105.039 106.054 -1.015 RESID 147 (G): CA 44.864 44.864 44.779 0.085 RESID 147 (G): H 7.966 7.966 7.845 0.121 RESID 148 (A): N 124.181 124.181 123.728 0.453 RESID 148 (A): HA 4.689 4.689 4.253 0.436 RESID 148 (A): CA 51.459 51.459 52.376 -0.916 RESID 148 (A): CB 18.479 18.479 19.836 -1.357 RESID 148 (A): H 8.051 8.051 7.540 0.511 RESID 149 (Q): N 122.185 122.185 119.105 3.080 RESID 149 (Q): HA 4.439 4.439 4.563 -0.124 RESID 149 (Q): CA 54.955 54.955 54.803 0.152 RESID 149 (Q): CB 29.421 29.421 30.943 -1.522 RESID 149 (Q): H 7.953 7.953 7.877 0.076 RESID 150 (V): N 127.399 127.399 123.397 4.002 RESID 150 (V): HA 4.752 4.752 4.717 0.035 RESID 150 (V): CA 61.439 61.439 61.472 -0.033 RESID 150 (V): CB 33.178 33.178 33.341 -0.163 RESID 150 (V): H 8.658 8.658 8.414 0.244 RESID 151 (S): N 120.616 120.616 120.803 -0.187 RESID 151 (S): HA 5.179 5.179 4.790 0.389 RESID 151 (S): CA 56.981 56.981 56.278 0.703 RESID 151 (S): CB 66.538 66.538 65.270 1.268 RESID 151 (S): H 8.737 8.737 8.115 0.622 RESID 152 (I): N 123.180 123.180 123.338 -0.158 RESID 152 (I): HA 5.147 5.147 4.587 0.560 RESID 152 (I): CA 56.518 56.518 60.546 -4.028 RESID 152 (I): CB 37.080 37.080 38.596 -1.516 RESID 152 (I): H 8.672 8.672 8.611 0.061 RESID 153 (M): N 123.477 123.477 128.476 -4.999 RESID 153 (M): HA 3.886 3.886 4.333 -0.447 RESID 153 (M): CA 59.053 59.053 56.823 2.230 RESID 153 (M): CB 34.793 34.793 33.013 1.780 RESID 153 (M): H 8.314 8.314 8.470 -0.156 RESID 154 (T): N 117.621 117.621 117.390 0.231 RESID 154 (T): HA 4.951 4.951 4.771 0.180 RESID 154 (T): CA 60.436 60.436 60.008 0.428 RESID 154 (T): CB 72.370 72.370 71.403 0.967 RESID 154 (T): H 9.630 9.630 8.035 1.595 RESID 155 (Y): N 121.751 121.751 123.851 -2.100 RESID 155 (Y): HA 4.099 4.099 4.074 0.025 RESID 155 (Y): CA 64.439 64.439 62.730 1.709 RESID 155 (Y): CB 39.286 39.286 38.296 0.990 RESID 155 (Y): H 9.769 9.769 9.110 0.659 RESID 156 (D): N 115.555 115.555 118.090 -2.535 RESID 156 (D): HA 4.108 4.108 4.395 -0.287 RESID 156 (D): CA 58.260 58.260 58.528 -0.268 RESID 156 (D): CB 40.618 40.618 40.152 0.466 RESID 156 (D): H 8.230 8.230 8.825 -0.595 RESID 157 (E): N 117.678 117.678 119.748 -2.070 RESID 157 (E): HA 3.870 3.870 4.097 -0.227 RESID 157 (E): CA 60.507 60.507 59.397 1.110 RESID 157 (E): CB 31.048 31.048 29.005 2.043 RESID 157 (E): H 7.470 7.470 8.469 -0.999 RESID 158 (F): N 119.869 119.869 118.795 1.074 RESID 158 (F): HA 3.829 3.829 3.818 0.011 RESID 158 (F): CA 62.776 62.776 61.398 1.378 RESID 158 (F): CB 39.907 39.907 38.352 1.555 RESID 158 (F): H 8.077 8.077 8.707 -0.630 RESID 159 (K): N 118.859 118.859 119.010 -0.151 RESID 159 (K): HA 3.917 3.917 3.720 0.197 RESID 159 (K): CA 59.231 59.231 59.415 -0.184 RESID 159 (K): CB 31.963 31.963 32.326 -0.363 RESID 159 (K): H 8.273 8.273 7.350 0.923 RESID 160 (H): N 115.889 115.889 120.247 -4.358 RESID 160 (H): HA 4.159 4.159 4.226 -0.067 RESID 160 (H): CA 59.981 59.981 58.909 1.072 RESID 160 (H): CB 27.930 27.930 28.910 -0.980 RESID 160 (H): H 7.695 7.695 7.712 -0.017 RESID 161 (C): N 118.188 118.188 117.344 0.844 RESID 161 (C): HA 3.789 3.789 3.209 0.580 RESID 161 (C): CA 63.794 63.794 63.052 0.742 RESID 161 (C): CB 27.886 27.886 26.762 1.124 RESID 161 (C): H 7.885 7.885 8.041 -0.156 RESID 162 (W): N 122.741 122.741 122.671 0.070 RESID 162 (W): HA 3.764 3.764 3.325 0.439 RESID 162 (W): CA 59.717 59.717 59.897 -0.180 RESID 162 (W): CB 28.593 28.593 28.583 0.010 RESID 162 (W): H 8.040 8.040 7.661 0.379 RESID 163 (D): N 113.796 113.796 119.309 -5.513 RESID 163 (D): HA 4.126 4.126 3.709 0.417 RESID 163 (D): CA 56.929 56.929 56.010 0.919 RESID 163 (D): CB 40.535 40.535 39.320 1.215 RESID 163 (D): H 8.319 8.319 8.028 0.291 RESID 164 (T): N 112.008 112.008 116.252 -4.244 RESID 164 (T): HA 3.803 3.803 3.838 -0.035 RESID 164 (T): CA 65.164 65.164 65.968 -0.804 RESID 164 (T): CB 70.171 70.171 68.502 1.669 RESID 164 (T): H 7.494 7.494 7.758 -0.264 RESID 165 (F): N 115.079 115.079 116.292 -1.213 RESID 165 (F): HA 4.535 4.535 4.620 -0.085 RESID 165 (F): CA 57.969 57.969 57.250 0.719 RESID 165 (F): CB 40.368 40.368 40.317 0.051 RESID 165 (F): H 8.235 8.235 7.300 0.935 RESID 166 (V): N 118.432 118.432 118.776 -0.344 RESID 166 (V): HA 4.025 4.025 4.329 -0.304 RESID 166 (V): CA 61.001 61.001 60.852 0.149 RESID 166 (V): CB 31.355 31.355 35.272 -3.917 RESID 166 (V): H 6.838 6.838 7.885 -1.047 RESID 167 (D): N 126.263 126.263 128.387 -2.124 RESID 167 (D): HA 3.848 3.848 4.336 -0.488 RESID 167 (D): CA 51.630 51.630 53.981 -2.351 RESID 167 (D): CB 38.080 38.080 39.697 -1.617 RESID 167 (D): H 8.498 8.498 8.483 0.015 RESID 168 (H): N 119.890 119.890 117.158 2.732 RESID 168 (H): HA 4.346 4.346 4.145 0.201 RESID 168 (H): CA 56.575 56.575 57.604 -1.029 RESID 168 (H): CB 32.462 32.462 29.391 3.071 RESID 168 (H): H 6.977 6.977 7.841 -0.864 RESID 169 (Q): N 119.254 119.254 116.689 2.565 RESID 169 (Q): HA 3.723 3.723 3.903 -0.180 RESID 169 (Q): CA 56.770 56.770 56.507 0.264 RESID 169 (Q): CB 26.521 26.521 27.243 -0.722 RESID 169 (Q): H 9.126 9.126 7.358 1.768 RESID 170 (G): N 111.911 111.911 102.435 9.476 RESID 170 (G): CA 44.824 44.824 45.268 -0.444 RESID 170 (G): H 11.556 11.556 8.825 2.731 RESID 171 (C): N 123.390 123.390 121.348 2.042 RESID 171 (C): HA 4.716 4.716 5.054 -0.338 RESID 171 (C): CA 57.785 57.785 55.574 2.211 RESID 171 (C): CB 27.904 27.904 27.409 0.495 RESID 171 (C): H 8.044 8.044 8.272 -0.228 RESID 172 (P): HA 4.618 4.618 4.637 -0.019 RESID 172 (P): CA 61.858 61.858 61.818 0.040 RESID 172 (P): CB 32.529 32.529 32.405 0.124 RESID 173 (F): N 121.101 121.101 122.236 -1.135 RESID 173 (F): HA 2.656 2.656 3.432 -0.776 RESID 173 (F): CA 57.541 57.541 59.221 -1.680 RESID 173 (F): CB 38.746 38.746 39.355 -0.609 RESID 173 (F): H 8.842 8.842 8.329 0.513 RESID 174 (Q): N 129.493 129.493 123.458 6.035 RESID 174 (Q): HA 4.317 4.317 4.269 0.048 RESID 174 (Q): CA 50.795 50.795 52.165 -1.370 RESID 174 (Q): CB 29.097 29.097 30.504 -1.407 RESID 174 (Q): H 7.250 7.250 6.608 0.642 RESID 175 (P): HA 2.914 2.914 3.946 -1.032 RESID 175 (P): CA 62.423 62.423 62.669 -0.246 RESID 176 (W): N 118.133 118.133 124.621 -6.488 RESID 176 (W): HA 4.633 4.633 4.776 -0.143 RESID 176 (W): CA 55.162 55.162 54.449 0.713 RESID 176 (W): CB 28.889 28.889 29.254 -0.365 RESID 176 (W): H 5.591 5.591 6.874 -1.283 RESID 177 (D): N 121.814 121.814 122.085 -0.271 RESID 177 (D): HA 4.397 4.397 4.693 -0.296 RESID 177 (D): CA 56.172 56.172 54.360 1.812 RESID 177 (D): CB 40.675 40.675 39.281 1.394 RESID 177 (D): H 8.848 8.848 8.538 0.310 RESID 178 (G): N 111.875 111.875 109.920 1.955 RESID 178 (G): CA 45.666 45.666 45.341 0.325 RESID 178 (G): H 8.987 8.987 8.196 0.791 RESID 179 (L): N 121.470 121.470 122.459 -0.989 RESID 179 (L): HA 4.488 4.488 4.456 0.032 RESID 179 (L): CA 60.782 60.782 58.302 2.480 RESID 179 (L): CB 42.229 42.229 42.046 0.183 RESID 179 (L): H 7.148 7.148 7.851 -0.703 RESID 180 (D): N 119.476 119.476 119.419 0.057 RESID 180 (D): HA 4.492 4.492 4.472 0.020 RESID 180 (D): CA 57.939 57.939 58.033 -0.094 RESID 180 (D): CB 40.713 40.713 40.552 0.161 RESID 180 (D): H 8.874 8.874 8.623 0.251 RESID 181 (E): N 122.379 122.379 119.643 2.736 RESID 181 (E): HA 4.012 4.012 3.967 0.045 RESID 181 (E): CA 59.969 59.969 60.111 -0.142 RESID 181 (E): CB 28.926 28.926 29.491 -0.565 RESID 181 (E): H 8.712 8.712 8.727 -0.015 RESID 182 (H): N 118.572 118.572 117.642 0.930 RESID 182 (H): HA 4.754 4.754 4.346 0.408 RESID 182 (H): CA 59.029 59.029 59.790 -0.761 RESID 182 (H): CB 28.848 28.848 29.719 -0.871 RESID 182 (H): H 8.854 8.854 8.698 0.156 RESID 183 (S): N 116.329 116.329 114.609 1.720 RESID 183 (S): HA 4.554 4.554 4.170 0.384 RESID 183 (S): CA 63.604 63.604 62.008 1.596 RESID 183 (S): CB 65.216 65.216 63.090 2.126 RESID 183 (S): H 8.665 8.665 8.042 0.623 RESID 184 (Q): N 122.215 122.215 119.541 2.674 RESID 184 (Q): HA 4.247 4.247 4.005 0.242 RESID 184 (Q): CA 58.960 58.960 58.809 0.151 RESID 184 (Q): CB 28.935 28.935 28.603 0.332 RESID 184 (Q): H 8.714 8.714 8.462 0.252 RESID 185 (A): N 124.432 124.432 123.397 1.035 RESID 185 (A): HA 4.284 4.284 4.089 0.195 RESID 185 (A): CA 55.469 55.469 55.004 0.465 RESID 185 (A): CB 18.374 18.374 18.331 0.043 RESID 185 (A): H 8.258 8.258 7.924 0.334 RESID 186 (L): N 119.941 119.941 119.365 0.576 RESID 186 (L): HA 4.212 4.212 3.947 0.265 RESID 186 (L): CA 58.216 58.216 58.076 0.140 RESID 186 (L): CB 42.764 42.764 41.338 1.426 RESID 186 (L): H 8.953 8.953 8.196 0.757 RESID 187 (S): N 116.987 116.987 113.695 3.292 RESID 187 (S): HA 4.039 4.039 4.016 0.023 RESID 187 (S): CA 63.302 63.302 61.598 1.704 RESID 187 (S): CB 62.760 62.760 62.903 -0.143 RESID 187 (S): H 8.935 8.935 8.640 0.295 RESID 188 (G): N 110.215 110.215 109.177 1.038 RESID 188 (G): CA 47.154 47.154 46.808 0.346 RESID 188 (G): H 8.228 8.228 7.748 0.480 RESID 189 (R): N 122.994 122.994 122.453 0.541 RESID 189 (R): HA 4.237 4.237 4.009 0.228 RESID 189 (R): CA 59.559 59.559 59.157 0.402 RESID 189 (R): CB 30.395 30.395 29.800 0.595 RESID 189 (R): H 7.838 7.838 7.750 0.088 RESID 190 (L): N 119.765 119.765 120.714 -0.949 RESID 190 (L): HA 4.238 4.238 4.030 0.208 RESID 190 (L): CA 58.219 58.219 58.316 -0.097 RESID 190 (L): CB 41.242 41.242 41.896 -0.654 RESID 190 (L): H 8.791 8.791 7.890 0.901 RESID 191 (R): N 118.427 118.427 118.925 -0.498 RESID 191 (R): HA 4.043 4.043 3.779 0.264 RESID 191 (R): CA 59.782 59.782 59.640 0.142 RESID 191 (R): CB 30.191 30.191 30.152 0.039 RESID 191 (R): H 8.305 8.305 7.943 0.362 RESID 192 (A): N 119.414 119.414 120.934 -1.520 RESID 192 (A): HA 4.217 4.217 4.049 0.168 RESID 192 (A): CA 54.716 54.716 54.927 -0.211 RESID 192 (A): CB 18.165 18.165 18.592 -0.427 RESID 192 (A): H 7.414 7.414 7.410 0.004 RESID 193 (I): N 118.949 118.949 118.260 0.689 RESID 193 (I): HA 3.770 3.770 3.741 0.029 RESID 193 (I): CA 64.838 64.838 64.405 0.433 RESID 193 (I): CB 39.446 39.446 38.282 1.164 RESID 193 (I): H 7.896 7.896 7.581 0.315 RESID 194 (L): N 116.435 116.435 118.046 -1.611 RESID 194 (L): HA 4.273 4.273 4.088 0.185 RESID 194 (L): CA 55.713 55.713 56.350 -0.637 RESID 194 (L): CB 40.471 40.471 42.842 -2.371 RESID 194 (L): H 8.296 8.296 8.224 0.072 RESID 195 (Q): N 118.580 118.580 117.334 1.246 RESID 195 (Q): HA 4.335 4.335 3.983 0.352 RESID 195 (Q): CA 56.417 56.417 56.897 -0.480 RESID 195 (Q): CB 28.598 28.598 26.991 1.607 RESID 195 (Q): H 7.921 7.921 7.909 0.012 RESID 196 (N): N 118.941 118.941 121.514 -2.573 RESID 196 (N): HA 4.702 4.702 4.900 -0.198 RESID 196 (N): CA 53.450 53.450 52.722 0.728 RESID 196 (N): CB 38.825 38.825 40.289 -1.464 RESID 196 (N): H 8.078 8.078 8.395 -0.317 RESID 197 (Q): N 120.984 120.984 117.531 3.453 RESID 197 (Q): HA 4.356 4.356 4.404 -0.048 RESID 197 (Q): CA 56.166 56.166 55.885 0.281 RESID 197 (Q): CB 29.496 29.496 30.386 -0.890 RESID 197 (Q): H 8.526 8.526 8.544 -0.018 RESID 198 (G): N 109.565 109.565 108.992 0.573 RESID 198 (G): CA 45.384 45.384 45.017 0.367 RESID 198 (G): H 8.467 8.467 8.217 0.250 N HA C CA CB H RESID 3 (A): -1.223 -0.137 ----- 0.123 0.150 0.049 RESID 4 (S): 3.717 0.486 ----- -1.581 -0.223 0.360 RESID 5 (P): ----- -0.024 ----- 0.343 -0.264 ----- RESID 6 (A): 3.163 -0.285 ----- 1.038 -1.640 0.401 RESID 7 (S): -4.091 0.055 ----- 0.535 0.136 -0.349 RESID 8 (G): 2.790 ----- ----- -0.543 ----- -0.187 RESID 9 (P): ----- -0.027 ----- 0.368 2.255 ----- RESID 10 (R): -0.735 -0.058 ----- 1.267 -3.098 0.394 RESID 11 (H): ----- -0.137 ----- 0.533 0.469 ----- RESID 12 (L): 0.668 ----- ----- 0.712 1.390 0.343 RESID 13 (M): 4.493 -0.448 ----- -1.621 1.995 0.570 RESID 14 (D): 6.972 -0.632 ----- 0.111 0.250 0.132 RESID 15 (P): ----- -0.184 ----- 0.664 -0.226 ----- RESID 16 (H): 0.391 -0.047 ----- 0.118 1.166 0.964 RESID 17 (I): 2.399 -0.198 ----- -1.275 -0.669 -0.388 RESID 18 (F): 0.041 -0.180 ----- 1.126 0.147 -0.106 RESID 19 (T): -0.881 -0.482 ----- -0.085 -0.419 0.116 RESID 20 (S): -3.989 -0.047 ----- -0.787 1.035 -0.972 RESID 21 (N): -2.586 0.143 ----- 3.072 3.679 -0.095 RESID 22 (F): 1.870 -0.304 ----- -0.311 -2.605 0.437 RESID 23 (N): -5.027 0.142 ----- 0.827 -1.461 -1.447 RESID 24 (N): 1.095 0.175 ----- -0.411 -0.158 -0.926 RESID 25 (G): -6.602 ----- ----- -0.088 ----- -0.096 RESID 26 (I): 2.000 -0.393 ----- 1.298 0.099 -0.842 RESID 27 (G): 6.206 ----- ----- 0.170 ----- 0.262 RESID 28 (R): -2.486 ----- ----- -2.355 ----- -1.098 RESID 29 (H): ----- ----- ----- 1.947 -2.093 0.269 RESID 30 (K): -1.539 0.156 ----- 0.863 0.755 -0.276 RESID 31 (T): 2.816 0.620 ----- 0.562 ----- 0.860 RESID 32 (Y): -0.155 -0.123 ----- 0.084 1.562 -0.577 RESID 33 (L): 1.359 -0.226 ----- 1.222 1.466 0.478 RESID 34 (C): -0.891 -0.012 ----- 1.083 1.841 0.563 RESID 35 (Y): -1.045 0.789 ----- -0.027 2.299 0.510 RESID 36 (E): -4.490 0.636 ----- 0.390 -0.347 0.521 RESID 37 (V): 0.287 0.520 ----- 0.103 1.275 0.252 RESID 38 (E): -0.397 -0.020 ----- -0.479 0.896 0.598 RESID 39 (R): 1.500 0.747 ----- 0.477 -0.379 0.940 RESID 40 (L): 2.283 0.058 ----- 0.128 -2.986 0.799 RESID 41 (D): 1.510 0.050 ----- -0.656 -0.239 0.382 RESID 42 (N): -0.573 0.023 ----- 0.378 0.227 0.095 RESID 43 (G): 3.186 ----- ----- 0.244 ----- 0.242 RESID 44 (T): -4.190 0.190 ----- -0.608 1.484 -0.090 RESID 45 (S): -4.906 -0.113 ----- -0.645 0.862 -0.172 RESID 46 (V): -0.776 0.102 ----- 0.089 0.359 0.467 RESID 47 (K): -1.977 -0.264 ----- 2.330 -1.068 0.296 RESID 48 (M): -3.333 0.535 ----- -0.744 -1.211 0.055 RESID 49 (D): 1.554 -0.156 ----- 0.439 -0.246 -0.086 RESID 50 (Q): -2.623 ----- ----- ----- ----- 0.595 RESID 51 (H): ----- 0.411 ----- -1.736 ----- -0.420 RESID 52 (R): -1.915 1.012 ----- 0.142 1.101 0.228 RESID 53 (G): 3.034 ----- ----- 0.462 ----- 0.256 RESID 54 (F): -2.516 0.268 ----- -0.033 2.485 0.445 RESID 55 (L): -1.351 0.181 ----- 0.535 0.307 0.524 RESID 56 (H): 1.420 0.551 ----- 0.020 -0.095 0.360 RESID 57 (N): -1.543 -0.116 ----- 0.306 -1.155 0.707 RESID 58 (Q): 0.320 0.849 ----- -3.529 2.018 0.494 RESID 59 (A): ----- 0.270 ----- -0.596 0.731 ----- RESID 60 (K): -1.260 -0.784 ----- 0.622 0.999 -0.279 RESID 61 (N): -0.475 -0.570 ----- -0.160 -1.248 0.426 RESID 62 (L): 6.284 -0.526 ----- 1.603 0.058 0.641 RESID 63 (L): -1.007 0.124 ----- 0.219 -0.596 -0.145 RESID 64 (C): -2.805 -0.451 ----- -0.522 -0.436 -0.873 RESID 65 (G): -1.193 ----- ----- 0.885 ----- -0.122 RESID 66 (F): -0.412 -0.528 ----- -1.577 1.112 -0.135 RESID 67 (Y): 5.797 -0.210 ----- -0.350 -0.430 0.687 RESID 69 (R): 1.217 ----- ----- 2.586 0.376 0.896 RESID 70 (H): 9.670 -0.056 ----- 1.870 0.998 1.230 RESID 71 (A): 1.175 -0.558 ----- 0.573 -0.561 -0.128 RESID 72 (E): 1.316 -0.769 ----- 1.429 -0.993 4.265 RESID 73 (L): -4.999 -0.692 ----- -0.871 -2.244 -1.398 RESID 74 (R): -1.340 ----- ----- -0.392 -0.954 -0.297 RESID 75 (F): 0.049 -0.488 ----- 1.280 -0.756 0.306 RESID 76 (L): 0.099 0.090 ----- 0.985 -2.649 -0.677 RESID 77 (D): -1.252 -0.269 ----- -0.585 -0.975 0.121 RESID 78 (L): 2.887 -0.222 ----- -0.515 0.754 0.056 RESID 79 (V): -2.095 -0.396 ----- 0.899 0.176 0.316 RESID 80 (P): ----- -0.401 ----- 1.562 -1.099 ----- RESID 81 (S): 0.826 0.053 ----- 0.257 0.638 0.210 RESID 82 (L): 0.380 -0.650 ----- 0.134 -2.640 0.472 RESID 83 (Q): -5.430 -0.185 ----- 0.445 -0.506 -0.603 RESID 84 (L): -1.773 -0.367 ----- -0.519 -2.301 0.758 RESID 85 (D): 0.990 -0.085 ----- -0.409 0.035 -0.066 RESID 86 (P): ----- -0.701 ----- -0.258 -0.953 ----- RESID 87 (A): 0.857 0.236 ----- -1.706 0.475 0.374 RESID 88 (Q): 5.424 -0.059 ----- -1.037 -2.988 0.550 RESID 89 (I): -1.695 0.688 ----- -0.916 0.380 -0.478 RESID 90 (Y): -3.044 0.349 ----- -0.898 -0.563 0.639 RESID 91 (R): -1.208 0.286 ----- -1.394 -0.110 0.241 RESID 92 (V): 3.410 -0.176 ----- 0.553 -0.037 0.521 RESID 93 (T): 0.319 0.517 ----- -0.961 0.266 0.880 RESID 94 (W): -3.278 0.628 ----- -3.035 2.606 -0.123 RESID 95 (F): -0.553 0.655 ----- -0.514 -1.184 0.821 RESID 96 (I): 3.433 0.831 ----- -1.464 4.851 1.414 RESID 97 (S): 5.478 -1.208 ----- 2.117 -0.430 0.685 RESID 98 (W): -7.565 0.175 ----- -2.347 3.240 -1.194 RESID 99 (S): -5.529 ----- ----- 0.136 -0.434 0.529 RESID 100 (P): ----- ----- ----- -1.506 2.193 ----- RESID 101 (C): 6.166 ----- ----- 1.665 1.712 0.258 RESID 102 (F): -8.071 ----- ----- 1.794 1.252 0.781 RESID 103 (S): -4.432 -0.485 ----- 1.137 -2.260 1.938 RESID 104 (W): -3.621 -0.904 ----- -0.733 -1.024 -0.768 RESID 105 (G): -2.077 ----- ----- -0.694 ----- -1.392 RESID 106 (C): -0.498 -0.540 ----- 4.084 2.388 -0.682 RESID 107 (A): -2.649 -0.152 ----- 1.899 0.362 0.107 RESID 108 (G): -3.011 ----- ----- -0.218 ----- -0.192 RESID 109 (E): 2.597 0.150 ----- 0.490 0.647 0.369 RESID 110 (V): 2.462 -0.124 ----- 1.026 -0.505 1.743 RESID 111 (R): 1.039 -0.128 ----- 0.668 0.311 -0.120 RESID 112 (A): -1.034 0.071 ----- 0.908 -0.593 0.170 RESID 113 (F): -1.023 0.239 ----- 0.034 0.375 0.521 RESID 114 (L): 0.940 -0.073 ----- -0.643 -0.806 0.754 RESID 115 (Q): 0.904 0.085 ----- -0.076 0.126 0.394 RESID 116 (E): -2.713 0.039 ----- 0.154 -0.379 -0.241 RESID 117 (N): 3.570 0.248 ----- -0.274 -1.245 -0.097 RESID 118 (T): -4.082 0.194 ----- 0.306 0.257 0.184 RESID 119 (H): 4.171 -0.317 ----- 1.145 0.805 1.142 RESID 120 (V): 0.562 -0.202 ----- 2.569 -1.284 0.007 RESID 121 (R): -2.850 0.243 ----- -1.919 -1.332 0.105 RESID 122 (L): 1.713 -0.167 ----- -0.097 1.047 0.751 RESID 123 (R): 3.689 0.344 ----- -0.684 0.698 0.788 RESID 124 (I): -0.209 0.119 ----- 0.664 1.825 0.438 RESID 125 (F): -1.145 -0.237 ----- 0.246 0.534 1.263 RESID 126 (A): -3.214 1.019 ----- -2.625 1.242 0.656 RESID 127 (A): -2.605 0.262 ----- 1.824 -0.232 -0.104 RESID 128 (R): -9.577 ----- ----- -0.222 4.092 -0.852 RESID 129 (I): -2.494 0.191 ----- 0.320 0.401 -0.016 RESID 130 (Y): 4.622 1.028 ----- -1.444 -2.662 -0.013 RESID 131 (D): 1.192 -1.290 ----- 0.847 -4.355 -0.071 RESID 132 (Y): -3.257 -0.523 ----- 0.181 0.213 -2.227 RESID 133 (D): -2.652 ----- ----- -1.508 1.982 -0.782 RESID 134 (P): ----- -0.136 ----- -0.714 0.142 ----- RESID 135 (L): 1.701 0.650 ----- -2.146 -0.904 0.542 RESID 136 (Y): -3.399 0.101 ----- -0.274 -0.375 0.244 RESID 137 (K): 4.349 ----- ----- 0.830 -0.637 -0.064 RESID 138 (E): 0.636 ----- ----- 1.035 -1.833 0.550 RESID 139 (A): -2.118 -0.299 ----- 0.196 2.069 -0.354 RESID 140 (L): -4.074 ----- ----- 0.077 -0.633 -0.293 RESID 141 (Q): 0.313 -0.300 ----- 1.138 -0.703 0.609 RESID 142 (M): -2.094 -0.020 ----- 0.327 0.662 0.185 RESID 143 (L): -0.371 0.264 ----- 0.596 -0.251 -0.413 RESID 144 (R): 0.689 0.580 ----- -0.493 -1.790 0.322 RESID 145 (D): 5.003 -0.063 ----- 0.286 -1.335 1.160 RESID 146 (A): -0.159 0.163 ----- -0.766 -0.656 -0.321 RESID 147 (G): -1.015 ----- ----- 0.085 ----- 0.121 RESID 148 (A): 0.453 0.436 ----- -0.916 -1.357 0.511 RESID 149 (Q): 3.080 -0.124 ----- 0.152 -1.522 0.076 RESID 150 (V): 4.002 0.035 ----- -0.033 -0.163 0.244 RESID 151 (S): -0.187 0.389 ----- 0.703 1.268 0.622 RESID 152 (I): -0.158 0.560 ----- -4.028 -1.516 0.061 RESID 153 (M): -4.999 -0.447 ----- 2.230 1.780 -0.156 RESID 154 (T): 0.231 0.180 ----- 0.428 0.967 1.595 RESID 155 (Y): -2.100 0.025 ----- 1.709 0.990 0.659 RESID 156 (D): -2.535 -0.287 ----- -0.268 0.466 -0.595 RESID 157 (E): -2.070 -0.227 ----- 1.110 2.043 -0.999 RESID 158 (F): 1.074 0.011 ----- 1.378 1.555 -0.630 RESID 159 (K): -0.151 0.197 ----- -0.184 -0.363 0.923 RESID 160 (H): -4.358 -0.067 ----- 1.072 -0.980 -0.017 RESID 161 (C): 0.844 0.580 ----- 0.742 1.124 -0.156 RESID 162 (W): 0.070 0.439 ----- -0.180 0.010 0.379 RESID 163 (D): -5.513 0.417 ----- 0.919 1.215 0.291 RESID 164 (T): -4.244 -0.035 ----- -0.804 1.669 -0.264 RESID 165 (F): -1.213 -0.085 ----- 0.719 0.051 0.935 RESID 166 (V): -0.344 -0.304 ----- 0.149 -3.917 -1.047 RESID 167 (D): -2.124 -0.488 ----- -2.351 -1.617 0.015 RESID 168 (H): 2.732 0.201 ----- -1.029 3.071 -0.864 RESID 169 (Q): 2.565 -0.180 ----- 0.264 -0.722 1.768 RESID 170 (G): 9.476 ----- ----- -0.444 ----- 2.731 RESID 171 (C): 2.042 -0.338 ----- 2.211 0.495 -0.228 RESID 172 (P): ----- -0.019 ----- 0.040 0.124 ----- RESID 173 (F): -1.135 -0.776 ----- -1.680 -0.609 0.513 RESID 174 (Q): 6.035 0.048 ----- -1.370 -1.407 0.642 RESID 175 (P): ----- -1.032 ----- -0.246 ----- ----- RESID 176 (W): -6.488 -0.143 ----- 0.713 -0.365 -1.283 RESID 177 (D): -0.271 -0.296 ----- 1.812 1.394 0.310 RESID 178 (G): 1.955 ----- ----- 0.325 ----- 0.791 RESID 179 (L): -0.989 0.032 ----- 2.480 0.183 -0.703 RESID 180 (D): 0.057 0.020 ----- -0.094 0.161 0.251 RESID 181 (E): 2.736 0.045 ----- -0.142 -0.565 -0.015 RESID 182 (H): 0.930 0.408 ----- -0.761 -0.871 0.156 RESID 183 (S): 1.720 0.384 ----- 1.596 2.126 0.623 RESID 184 (Q): 2.674 0.242 ----- 0.151 0.332 0.252 RESID 185 (A): 1.035 0.195 ----- 0.465 0.043 0.334 RESID 186 (L): 0.576 0.265 ----- 0.140 1.426 0.757 RESID 187 (S): 3.292 0.023 ----- 1.704 -0.143 0.295 RESID 188 (G): 1.038 ----- ----- 0.346 ----- 0.480 RESID 189 (R): 0.541 0.228 ----- 0.402 0.595 0.088 RESID 190 (L): -0.949 0.208 ----- -0.097 -0.654 0.901 RESID 191 (R): -0.498 0.264 ----- 0.142 0.039 0.362 RESID 192 (A): -1.520 0.168 ----- -0.211 -0.427 0.004 RESID 193 (I): 0.689 0.029 ----- 0.433 1.164 0.315 RESID 194 (L): -1.611 0.185 ----- -0.637 -2.371 0.072 RESID 195 (Q): 1.246 0.352 ----- -0.480 1.607 0.012 RESID 196 (N): -2.573 -0.198 ----- 0.728 -1.464 -0.317 RESID 197 (Q): 3.453 -0.048 ----- 0.281 -0.890 -0.018 RESID 198 (G): 0.573 ----- ----- 0.367 ----- 0.250 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 182 Average Difference: 0.127 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 193 Average Difference: -0.031 +/- 0.403 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: 1.156 ppm Count: 195 Average Difference: -0.120 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 178 Average Difference: -0.042 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 184 Average Difference: -0.192 +/- 0.716 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.303 0.071 RESID 2 (E): CA 56.348 56.348 56.562 -0.214 RESID 2 (E): CB 30.453 30.453 29.769 0.684 RESID 3 (A): N 125.932 125.932 127.914 -1.982 RESID 3 (A): HA 4.350 4.350 4.447 -0.097 RESID 3 (A): CA 52.407 52.407 51.709 0.698 RESID 3 (A): CB 19.580 19.580 18.999 0.581 RESID 3 (A): H 8.526 8.526 8.469 0.057 RESID 4 (S): N 116.729 116.729 114.323 2.406 RESID 4 (S): HA 4.766 4.766 4.288 0.478 RESID 4 (S): CA 56.283 56.283 58.142 -1.859 RESID 4 (S): CB 63.278 63.278 62.564 0.714 RESID 4 (S): H 8.397 8.397 7.915 0.482 RESID 5 (P): HA 4.446 4.446 4.429 0.017 RESID 5 (P): CA 63.306 63.306 63.498 -0.192 RESID 5 (P): CB 32.097 32.097 31.666 0.431 RESID 6 (A): N 124.236 124.236 126.857 -2.621 RESID 6 (A): HA 4.333 4.333 4.068 0.265 RESID 6 (A): CA 52.563 52.563 52.867 -0.304 RESID 6 (A): CB 19.334 19.334 18.787 0.547 RESID 6 (A): H 8.411 8.411 8.127 0.284 RESID 7 (S): N 114.497 114.497 116.119 -1.622 RESID 7 (S): HA 4.475 4.475 4.447 0.028 RESID 7 (S): CA 58.258 58.258 59.208 -0.950 RESID 7 (S): CB 64.174 64.174 64.247 -0.073 RESID 7 (S): H 8.195 8.195 8.586 -0.391 RESID 8 (G): N 110.497 110.497 110.942 -0.445 RESID 8 (G): CA 44.846 44.846 44.417 0.429 RESID 8 (G): H 8.226 8.226 7.921 0.305 RESID 9 (P): HA 4.449 4.449 4.320 0.129 RESID 9 (P): CA 63.434 63.434 63.429 0.005 RESID 9 (P): CB 32.193 32.193 31.682 0.511 RESID 10 (R): N 120.534 120.534 122.002 -1.468 RESID 10 (R): HA 4.341 4.341 4.545 -0.204 RESID 10 (R): CA 56.016 56.016 55.745 0.271 RESID 10 (R): CB 30.809 30.809 31.611 -0.802 RESID 10 (R): H 8.469 8.469 8.496 -0.027 RESID 11 (H): HA 4.825 4.825 4.293 0.532 RESID 11 (H): CA 55.461 55.461 55.626 -0.165 RESID 11 (H): CB 30.191 30.191 29.800 0.391 RESID 12 (L): N 122.284 122.284 124.273 -1.989 RESID 12 (L): CA 53.609 53.609 53.940 -0.331 RESID 12 (L): CB 45.030 45.030 43.239 1.791 RESID 12 (L): H 8.250 8.250 8.548 -0.298 RESID 13 (M): N 121.493 121.493 121.119 0.374 RESID 13 (M): HA 4.038 4.038 4.357 -0.319 RESID 13 (M): CA 54.449 54.449 56.169 -1.720 RESID 13 (M): CB 35.015 35.015 33.474 1.541 RESID 13 (M): H 8.955 8.955 8.201 0.754 RESID 14 (D): N 127.113 127.113 126.027 1.086 RESID 14 (D): HA 4.100 4.100 4.636 -0.536 RESID 14 (D): CA 52.456 52.456 54.642 -2.186 RESID 14 (D): CB 42.510 42.510 41.893 0.617 RESID 14 (D): H 8.514 8.514 8.551 -0.037 RESID 15 (P): HA 3.853 3.853 4.216 -0.363 RESID 15 (P): CA 66.654 66.654 66.618 0.036 RESID 15 (P): CB 31.651 31.651 32.122 -0.471 RESID 16 (H): N 115.776 115.776 116.376 -0.600 RESID 16 (H): HA 4.278 4.278 4.337 -0.059 RESID 16 (H): CA 58.918 58.918 60.240 -1.323 RESID 16 (H): CB 29.208 29.208 29.826 -0.618 RESID 16 (H): H 8.591 8.591 8.635 -0.044 RESID 17 (I): N 122.675 122.675 118.583 4.092 RESID 17 (I): HA 3.484 3.484 3.766 -0.282 RESID 17 (I): CA 63.226 63.226 64.686 -1.460 RESID 17 (I): CB 36.097 36.097 37.086 -0.989 RESID 17 (I): H 7.558 7.558 8.213 -0.655 RESID 18 (F): N 120.513 120.513 120.661 -0.148 RESID 18 (F): HA 4.003 4.003 4.221 -0.218 RESID 18 (F): CA 62.804 62.804 61.853 0.951 RESID 18 (F): CB 39.640 39.640 39.364 0.276 RESID 18 (F): H 7.831 7.831 8.771 -0.940 RESID 19 (T): N 114.555 114.555 115.643 -1.088 RESID 19 (T): HA 3.657 3.657 4.187 -0.530 RESID 19 (T): CA 66.485 66.485 66.346 0.139 RESID 19 (T): CB 68.345 68.345 68.206 0.139 RESID 19 (T): H 9.036 9.036 8.681 0.355 RESID 20 (S): N 113.030 113.030 117.332 -4.302 RESID 20 (S): HA 4.062 4.062 3.926 0.136 RESID 20 (S): CA 60.610 60.610 61.611 -1.001 RESID 20 (S): CB 63.843 63.843 62.828 1.015 RESID 20 (S): H 7.809 7.809 8.321 -0.512 RESID 21 (N): N 115.629 115.629 119.797 -4.168 RESID 21 (N): HA 4.411 4.411 4.238 0.173 RESID 21 (N): CA 56.989 56.989 55.778 1.211 RESID 21 (N): CB 41.580 41.580 38.292 3.288 RESID 21 (N): H 7.362 7.362 7.819 -0.457 RESID 22 (F): N 117.773 117.773 115.859 1.914 RESID 22 (F): HA 4.273 4.273 4.556 -0.283 RESID 22 (F): CA 56.460 56.460 57.280 -0.820 RESID 22 (F): CB 37.830 37.830 38.654 -0.824 RESID 22 (F): H 8.296 8.296 7.908 0.388 RESID 23 (N): N 115.026 115.026 121.254 -6.228 RESID 23 (N): HA 4.529 4.529 4.280 0.249 RESID 23 (N): CA 53.642 53.642 53.673 -0.032 RESID 23 (N): CB 36.623 36.623 38.925 -2.302 RESID 23 (N): H 6.097 6.097 7.917 -1.820 RESID 24 (N): N 122.900 122.900 122.468 0.432 RESID 24 (N): HA 4.433 4.433 4.413 0.020 RESID 24 (N): CA 53.273 53.273 54.628 -1.355 RESID 24 (N): CB 37.892 37.892 37.744 0.148 RESID 24 (N): H 7.083 7.083 8.488 -1.405 RESID 25 (G): N 105.587 105.587 112.115 -6.528 RESID 25 (G): CA 44.865 44.865 44.692 0.173 RESID 25 (G): H 8.520 8.520 7.918 0.602 RESID 26 (I): N 120.182 120.182 118.501 1.681 RESID 26 (I): HA 4.174 4.174 4.405 -0.231 RESID 26 (I): CA 60.443 60.443 57.925 2.518 RESID 26 (I): CB 40.515 40.515 39.995 0.520 RESID 26 (I): H 6.944 6.944 7.605 -0.661 RESID 27 (G): N 111.665 111.665 104.794 6.871 RESID 27 (G): CA 45.319 45.319 45.116 0.203 RESID 27 (G): H 8.457 8.457 8.236 0.221 RESID 28 (R): N 117.565 117.565 119.522 -1.957 RESID 28 (R): CA 53.565 53.565 53.968 -0.403 RESID 28 (R): H 6.741 6.741 7.987 -1.246 RESID 29 (H): CA 58.003 58.003 55.847 2.156 RESID 29 (H): CB 29.044 29.044 27.824 1.220 RESID 29 (H): H 8.636 8.636 8.112 0.524 RESID 30 (K): N 119.344 119.344 123.915 -4.571 RESID 30 (K): HA 4.421 4.421 4.456 -0.035 RESID 30 (K): CA 56.864 56.864 55.825 1.039 RESID 30 (K): CB 35.191 35.191 33.835 1.356 RESID 30 (K): H 7.870 7.870 7.768 0.102 RESID 31 (T): N 118.233 118.233 113.541 4.692 RESID 31 (T): HA 4.125 4.125 3.694 0.431 RESID 31 (T): CA 63.175 63.175 62.579 0.596 RESID 31 (T): H 8.436 8.436 7.191 1.245 RESID 32 (Y): N 124.026 124.026 121.319 2.707 RESID 32 (Y): HA 4.936 4.936 5.096 -0.160 RESID 32 (Y): CA 57.501 57.501 56.843 0.658 RESID 32 (Y): CB 44.404 44.404 43.204 1.200 RESID 32 (Y): H 8.244 8.244 8.842 -0.598 RESID 33 (L): N 125.428 125.428 124.690 0.738 RESID 33 (L): HA 5.079 5.079 5.422 -0.343 RESID 33 (L): CA 54.838 54.838 53.172 1.666 RESID 33 (L): CB 46.984 46.984 45.617 1.367 RESID 33 (L): H 9.232 9.232 8.312 0.920 RESID 34 (C): N 125.975 125.975 127.241 -1.266 RESID 34 (C): HA 5.006 5.006 5.099 -0.093 RESID 34 (C): CA 57.145 57.145 55.826 1.319 RESID 34 (C): CB 28.302 28.302 29.014 -0.712 RESID 34 (C): H 9.640 9.640 8.815 0.825 RESID 35 (Y): N 121.183 121.183 125.637 -4.454 RESID 35 (Y): HA 6.488 6.488 5.590 0.898 RESID 35 (Y): CA 54.782 54.782 54.804 -0.022 RESID 35 (Y): CB 43.090 43.090 40.931 2.159 RESID 35 (Y): H 9.094 9.094 8.834 0.260 RESID 36 (E): N 115.538 115.538 122.380 -6.842 RESID 36 (E): HA 5.435 5.435 5.069 0.366 RESID 36 (E): CA 55.391 55.391 55.057 0.334 RESID 36 (E): CB 34.544 34.544 34.653 -0.109 RESID 36 (E): H 8.977 8.977 8.663 0.314 RESID 37 (V): N 121.600 121.600 126.233 -4.633 RESID 37 (V): HA 5.159 5.159 4.718 0.441 RESID 37 (V): CA 62.048 62.048 60.910 1.138 RESID 37 (V): CB 35.070 35.070 33.775 1.295 RESID 37 (V): H 9.271 9.271 9.199 0.072 RESID 38 (E): N 125.227 125.227 127.340 -2.113 RESID 38 (E): HA 5.218 5.218 4.900 0.318 RESID 38 (E): CA 54.252 54.252 55.359 -1.107 RESID 38 (E): CB 34.927 34.927 33.574 1.353 RESID 38 (E): H 9.114 9.114 8.722 0.392 RESID 39 (R): N 124.872 124.872 125.352 -0.480 RESID 39 (R): HA 5.365 5.365 4.490 0.875 RESID 39 (R): CA 55.247 55.247 54.893 0.354 RESID 39 (R): CB 32.565 32.565 32.425 0.140 RESID 39 (R): H 9.215 9.215 8.279 0.936 RESID 40 (L): N 126.510 126.510 125.347 1.163 RESID 40 (L): HA 4.753 4.753 5.051 -0.298 RESID 40 (L): CA 54.323 54.323 53.938 0.385 RESID 40 (L): CB 40.843 40.843 43.778 -2.934 RESID 40 (L): H 8.659 8.659 7.769 0.890 RESID 41 (D): N 124.410 124.410 121.690 2.720 RESID 41 (D): HA 4.793 4.793 4.780 0.013 RESID 41 (D): CA 53.218 53.218 54.057 -0.839 RESID 41 (D): CB 41.733 41.733 42.989 -1.256 RESID 41 (D): H 8.575 8.575 8.356 0.219 RESID 42 (N): N 123.319 123.319 122.102 1.217 RESID 42 (N): HA 4.420 4.420 4.362 0.058 RESID 42 (N): CA 54.173 54.173 53.925 0.248 RESID 42 (N): CB 37.847 37.847 38.390 -0.543 RESID 42 (N): H 9.048 9.048 8.931 0.117 RESID 43 (G): N 106.044 106.044 104.196 1.848 RESID 43 (G): CA 45.394 45.394 44.871 0.523 RESID 43 (G): H 8.548 8.548 8.148 0.400 RESID 44 (T): N 115.893 115.893 119.671 -3.778 RESID 44 (T): HA 4.524 4.524 4.290 0.234 RESID 44 (T): CA 61.285 61.285 63.837 -2.552 RESID 44 (T): CB 70.572 70.572 69.268 1.304 RESID 44 (T): H 7.833 7.833 8.052 -0.219 RESID 45 (S): N 119.589 119.589 122.782 -3.193 RESID 45 (S): HA 4.804 4.804 4.610 0.194 RESID 45 (S): CA 58.080 58.080 57.739 0.341 RESID 45 (S): CB 64.265 64.265 63.808 0.457 RESID 45 (S): H 8.590 8.590 8.535 0.055 RESID 46 (V): N 125.827 125.827 127.694 -1.867 RESID 46 (V): HA 4.293 4.293 4.294 -0.001 RESID 46 (V): CA 61.843 61.843 61.452 0.391 RESID 46 (V): CB 33.517 33.517 33.265 0.252 RESID 46 (V): H 9.034 9.034 8.567 0.467 RESID 47 (K): N 126.528 126.528 125.978 0.550 RESID 47 (K): HA 4.285 4.285 4.422 -0.137 RESID 47 (K): CA 57.665 57.665 55.739 1.925 RESID 47 (K): CB 32.792 32.792 33.367 -0.575 RESID 47 (K): H 8.738 8.738 8.337 0.401 RESID 48 (M): N 122.645 122.645 122.576 0.069 RESID 48 (M): HA 5.195 5.195 4.605 0.590 RESID 48 (M): CA 54.747 54.747 55.946 -1.199 RESID 48 (M): CB 32.379 32.379 33.626 -1.246 RESID 48 (M): H 8.334 8.334 8.157 0.177 RESID 49 (D): N 123.713 123.713 120.259 3.454 RESID 49 (D): HA 4.424 4.424 4.589 -0.165 RESID 49 (D): CA 56.610 56.610 56.388 0.222 RESID 49 (D): CB 41.034 41.034 41.446 -0.412 RESID 49 (D): H 8.575 8.575 8.838 -0.263 RESID 50 (Q): N 117.540 117.540 117.901 -0.361 RESID 50 (Q): H 9.110 9.110 8.317 0.793 RESID 51 (H): HA 5.151 5.151 4.745 0.406 RESID 51 (H): CA 54.834 54.834 56.669 -1.835 RESID 51 (H): H 8.031 8.031 8.111 -0.080 RESID 52 (R): N 117.888 117.888 120.577 -2.689 RESID 52 (R): HA 5.237 5.237 4.833 0.404 RESID 52 (R): CA 55.055 55.055 54.844 0.210 RESID 52 (R): CB 33.054 33.054 31.888 1.166 RESID 52 (R): H 7.685 7.685 7.373 0.312 RESID 53 (G): N 108.573 108.573 109.615 -1.042 RESID 53 (G): CA 45.708 45.708 44.822 0.887 RESID 53 (G): H 7.529 7.529 7.655 -0.126 RESID 54 (F): N 113.146 113.146 115.637 -2.491 RESID 54 (F): HA 5.995 5.995 5.728 0.267 RESID 54 (F): CA 55.856 55.856 55.449 0.407 RESID 54 (F): CB 44.363 44.363 42.107 2.256 RESID 54 (F): H 8.287 8.287 7.755 0.532 RESID 55 (L): N 119.389 119.389 120.528 -1.139 RESID 55 (L): HA 4.695 4.695 4.938 -0.243 RESID 55 (L): CA 53.712 53.712 53.048 0.664 RESID 55 (L): CB 46.628 46.628 46.513 0.115 RESID 55 (L): H 9.452 9.452 8.996 0.456 RESID 56 (H): N 114.176 114.176 115.165 -0.989 RESID 56 (H): HA 5.439 5.439 4.990 0.449 RESID 56 (H): CA 53.465 53.465 53.254 0.211 RESID 56 (H): CB 31.467 31.467 31.579 -0.113 RESID 56 (H): H 7.709 7.709 8.069 -0.360 RESID 57 (N): N 116.522 116.522 118.823 -2.301 RESID 57 (N): HA 4.415 4.415 4.403 0.012 RESID 57 (N): CA 54.184 54.184 54.438 -0.254 RESID 57 (N): CB 38.662 38.662 38.991 -0.329 RESID 57 (N): H 8.684 8.684 8.113 0.571 RESID 58 (Q): N 122.850 122.850 121.852 0.998 RESID 58 (Q): HA 4.389 4.389 4.405 -0.016 RESID 58 (Q): CA 54.853 54.853 55.613 -0.760 RESID 58 (Q): CB 30.382 30.382 30.683 -0.301 RESID 58 (Q): H 9.099 9.099 8.391 0.708 RESID 59 (A): HA 4.300 4.300 4.414 -0.114 RESID 59 (A): CA 52.504 52.504 52.030 0.474 RESID 59 (A): CB 19.421 19.421 20.367 -0.947 RESID 60 (K): N 119.998 119.998 122.049 -2.051 RESID 60 (K): HA 3.776 3.776 3.796 -0.020 RESID 60 (K): CA 56.301 56.301 55.488 0.813 RESID 60 (K): CB 32.816 32.816 31.143 1.673 RESID 60 (K): H 8.344 8.344 8.212 0.132 RESID 61 (N): N 119.688 119.688 123.754 -4.066 RESID 61 (N): HA 4.455 4.455 4.792 -0.337 RESID 61 (N): CA 52.904 52.904 52.550 0.353 RESID 61 (N): CB 38.537 38.537 40.383 -1.846 RESID 61 (N): H 8.643 8.643 8.251 0.392 RESID 62 (L): N 124.761 124.761 122.754 2.007 RESID 62 (L): HA 3.934 3.934 4.334 -0.400 RESID 62 (L): CA 57.245 57.245 56.083 1.162 RESID 62 (L): CB 40.943 40.943 41.392 -0.449 RESID 62 (L): H 8.873 8.873 8.620 0.253 RESID 63 (L): N 120.312 120.312 118.842 1.470 RESID 63 (L): HA 4.199 4.199 4.074 0.125 RESID 63 (L): CA 57.077 57.077 57.512 -0.435 RESID 63 (L): CB 41.257 41.257 41.751 -0.494 RESID 63 (L): H 8.145 8.145 7.793 0.352 RESID 64 (C): N 113.898 113.898 112.924 0.974 RESID 64 (C): HA 4.171 4.171 4.737 -0.566 RESID 64 (C): CA 57.784 57.784 58.307 -0.523 RESID 64 (C): CB 28.718 28.718 30.528 -1.810 RESID 64 (C): H 7.376 7.376 7.686 -0.310 RESID 65 (G): N 108.894 108.894 109.220 -0.326 RESID 65 (G): CA 45.983 45.983 44.895 1.088 RESID 65 (G): H 7.789 7.789 7.626 0.163 RESID 66 (F): N 118.711 118.711 118.247 0.464 RESID 66 (F): HA 3.917 3.917 3.922 -0.005 RESID 66 (F): CA 55.940 55.940 61.272 -5.332 RESID 66 (F): CB 40.268 40.268 38.167 2.101 RESID 66 (F): H 7.699 7.699 7.953 -0.254 RESID 67 (Y): N 124.623 124.623 119.253 5.370 RESID 67 (Y): HA 4.300 4.300 4.368 -0.068 RESID 67 (Y): CA 58.764 58.764 59.849 -1.085 RESID 67 (Y): CB 38.153 38.153 38.690 -0.537 RESID 67 (Y): H 8.568 8.568 7.465 1.103 RESID 69 (R): N 121.427 121.427 119.705 1.722 RESID 69 (R): CA 57.057 57.057 54.437 2.620 RESID 69 (R): CB 32.296 32.296 33.378 -1.082 RESID 69 (R): H 8.313 8.313 8.255 0.058 RESID 70 (H): N 128.351 128.351 120.373 7.978 RESID 70 (H): HA 4.782 4.782 4.366 0.416 RESID 70 (H): CA 56.716 56.716 56.324 0.392 RESID 70 (H): CB 31.776 31.776 29.822 1.954 RESID 70 (H): H 9.182 9.182 8.408 0.774 RESID 71 (A): N 125.649 125.649 128.166 -2.517 RESID 71 (A): HA 3.357 3.357 3.812 -0.455 RESID 71 (A): CA 55.782 55.782 55.652 0.130 RESID 71 (A): CB 18.010 18.010 18.756 -0.746 RESID 71 (A): H 8.968 8.968 8.476 0.492 RESID 72 (E): N 119.941 119.941 117.736 2.205 RESID 72 (E): HA 2.977 2.977 3.727 -0.750 RESID 72 (E): CA 60.956 60.956 59.060 1.896 RESID 72 (E): CB 28.006 28.006 29.478 -1.472 RESID 72 (E): H 12.692 12.692 8.473 4.219 RESID 73 (L): N 114.882 114.882 120.294 -5.412 RESID 73 (L): HA 3.585 3.585 4.033 -0.448 RESID 73 (L): CA 56.661 56.661 57.689 -1.028 RESID 73 (L): CB 39.245 39.245 41.709 -2.464 RESID 73 (L): H 6.637 6.637 8.338 -1.701 RESID 74 (R): N 117.799 117.799 119.687 -1.888 RESID 74 (R): CA 59.042 59.042 58.873 0.169 RESID 74 (R): CB 29.175 29.175 29.585 -0.410 RESID 74 (R): H 7.556 7.556 8.345 -0.789 RESID 75 (F): N 119.783 119.783 119.102 0.681 RESID 75 (F): HA 3.561 3.561 4.144 -0.583 RESID 75 (F): CA 61.674 61.674 60.643 1.031 RESID 75 (F): CB 38.038 38.038 38.796 -0.758 RESID 75 (F): H 8.233 8.233 7.640 0.593 RESID 76 (L): N 119.526 119.526 119.786 -0.260 RESID 76 (L): HA 3.558 3.558 3.626 -0.068 RESID 76 (L): CA 58.039 58.039 56.779 1.260 RESID 76 (L): CB 39.016 39.016 41.779 -2.764 RESID 76 (L): H 7.629 7.629 7.610 0.019 RESID 77 (D): N 118.215 118.215 117.925 0.290 RESID 77 (D): HA 4.158 4.158 4.463 -0.305 RESID 77 (D): CA 56.400 56.400 56.303 0.097 RESID 77 (D): CB 40.368 40.368 41.437 -1.069 RESID 77 (D): H 8.190 8.190 8.012 0.178 RESID 78 (L): N 117.496 117.496 114.282 3.214 RESID 78 (L): HA 4.290 4.290 4.491 -0.201 RESID 78 (L): CA 54.985 54.985 55.200 -0.214 RESID 78 (L): CB 42.401 42.401 42.057 0.344 RESID 78 (L): H 7.252 7.252 7.049 0.203 RESID 79 (V): N 120.915 120.915 123.582 -2.667 RESID 79 (V): HA 3.223 3.223 3.405 -0.182 RESID 79 (V): CA 68.528 68.528 68.042 0.486 RESID 79 (V): CB 29.120 29.120 29.482 -0.362 RESID 79 (V): H 7.179 7.179 7.221 -0.042 RESID 80 (P): HA 3.975 3.975 4.323 -0.348 RESID 80 (P): CA 66.787 66.787 65.249 1.538 RESID 80 (P): CB 29.808 29.808 30.996 -1.188 RESID 81 (S): N 112.727 112.727 113.399 -0.672 RESID 81 (S): HA 4.314 4.314 4.205 0.109 RESID 81 (S): CA 60.618 60.618 60.716 -0.098 RESID 81 (S): CB 63.450 63.450 63.041 0.409 RESID 81 (S): H 7.828 7.828 7.405 0.423 RESID 82 (L): N 120.918 120.918 120.957 -0.039 RESID 82 (L): HA 3.874 3.874 4.296 -0.422 RESID 82 (L): CA 55.492 55.492 55.958 -0.466 RESID 82 (L): CB 40.211 40.211 42.162 -1.951 RESID 82 (L): H 7.912 7.912 7.472 0.440 RESID 83 (Q): N 111.397 111.397 114.877 -3.480 RESID 83 (Q): HA 3.808 3.808 3.973 -0.165 RESID 83 (Q): CA 56.166 56.166 55.787 0.379 RESID 83 (Q): CB 26.668 26.668 26.472 0.196 RESID 83 (Q): H 7.458 7.458 7.582 -0.124 RESID 84 (L): N 118.520 118.520 119.833 -1.313 RESID 84 (L): HA 3.719 3.719 4.068 -0.349 RESID 84 (L): CA 54.742 54.742 56.507 -1.765 RESID 84 (L): CB 39.245 39.245 42.370 -3.125 RESID 84 (L): H 8.736 8.736 8.196 0.540 RESID 85 (D): N 126.187 126.187 121.144 5.043 RESID 85 (D): HA 4.883 4.883 5.140 -0.257 RESID 85 (D): CA 51.346 51.346 51.985 -0.639 RESID 85 (D): CB 42.948 42.948 41.376 1.572 RESID 85 (D): H 8.415 8.415 8.583 -0.168 RESID 86 (P): HA 3.928 3.928 3.943 -0.015 RESID 86 (P): CA 63.638 63.638 64.328 -0.689 RESID 86 (P): CB 31.286 31.286 31.776 -0.490 RESID 87 (A): N 121.030 121.030 118.105 2.925 RESID 87 (A): HA 4.418 4.418 4.128 0.290 RESID 87 (A): CA 52.172 52.172 53.691 -1.519 RESID 87 (A): CB 19.348 19.348 18.663 0.685 RESID 87 (A): H 8.504 8.504 7.900 0.604 RESID 88 (Q): N 119.601 119.601 113.698 5.903 RESID 88 (Q): HA 4.522 4.522 4.504 0.018 RESID 88 (Q): CA 53.434 53.434 53.445 -0.011 RESID 88 (Q): CB 30.049 30.049 30.730 -0.681 RESID 88 (Q): H 8.125 8.125 7.637 0.488 RESID 89 (I): N 118.195 118.195 119.593 -1.398 RESID 89 (I): HA 4.969 4.969 4.745 0.224 RESID 89 (I): CA 59.541 59.541 60.833 -1.292 RESID 89 (I): CB 39.252 39.252 38.814 0.438 RESID 89 (I): H 8.099 8.099 8.494 -0.395 RESID 90 (Y): N 122.421 122.421 126.441 -4.020 RESID 90 (Y): HA 5.361 5.361 5.121 0.240 RESID 90 (Y): CA 56.040 56.040 56.880 -0.840 RESID 90 (Y): CB 42.826 42.826 44.098 -1.272 RESID 90 (Y): H 8.892 8.892 8.394 0.498 RESID 91 (R): N 121.043 121.043 122.082 -1.039 RESID 91 (R): HA 5.243 5.243 5.078 0.165 RESID 91 (R): CA 54.535 54.535 55.553 -1.018 RESID 91 (R): CB 33.132 33.132 33.609 -0.478 RESID 91 (R): H 9.327 9.327 9.031 0.296 RESID 92 (V): N 132.287 132.287 129.599 2.688 RESID 92 (V): HA 4.924 4.924 4.638 0.286 RESID 92 (V): CA 60.905 60.905 62.603 -1.698 RESID 92 (V): CB 32.853 32.853 32.200 0.653 RESID 92 (V): H 9.668 9.668 9.126 0.542 RESID 93 (T): N 124.468 124.468 124.714 -0.246 RESID 93 (T): HA 5.264 5.264 4.587 0.677 RESID 93 (T): CA 61.616 61.616 62.643 -1.027 RESID 93 (T): CB 70.082 70.082 69.658 0.424 RESID 93 (T): H 9.381 9.381 9.329 0.052 RESID 94 (W): N 124.491 124.491 127.864 -3.373 RESID 94 (W): HA 5.666 5.666 4.798 0.868 RESID 94 (W): CA 52.205 52.205 54.959 -2.753 RESID 94 (W): CB 33.668 33.668 30.877 2.791 RESID 94 (W): H 9.071 9.071 9.134 -0.063 RESID 95 (F): N 122.179 122.179 122.599 -0.420 RESID 95 (F): HA 5.670 5.670 5.005 0.665 RESID 95 (F): CA 56.774 56.774 57.223 -0.449 RESID 95 (F): CB 39.449 39.449 40.487 -1.038 RESID 95 (F): H 9.578 9.578 8.469 1.109 RESID 96 (I): N 125.072 125.072 121.602 3.470 RESID 96 (I): HA 5.973 5.973 5.040 0.933 RESID 96 (I): CA 58.427 58.427 60.032 -1.605 RESID 96 (I): CB 45.073 45.073 40.020 5.053 RESID 96 (I): H 9.816 9.816 8.559 1.257 RESID 97 (S): N 124.020 124.020 119.050 4.970 RESID 97 (S): HA 3.623 3.623 4.774 -1.151 RESID 97 (S): CA 61.750 61.750 59.745 2.005 RESID 97 (S): CB 63.711 63.711 64.042 -0.331 RESID 97 (S): H 9.156 9.156 8.441 0.715 RESID 98 (W): N 114.829 114.829 121.665 -6.836 RESID 98 (W): HA 5.339 5.339 5.181 0.158 RESID 98 (W): CA 54.671 54.671 56.626 -1.955 RESID 98 (W): CB 34.751 34.751 31.142 3.609 RESID 98 (W): H 6.619 6.619 7.839 -1.220 RESID 99 (S): N 115.444 115.444 119.698 -4.254 RESID 99 (S): CA 58.045 58.045 57.557 0.488 RESID 99 (S): CB 61.927 61.927 63.785 -1.858 RESID 99 (S): H 8.590 8.590 8.367 0.223 RESID 100 (P): CA 61.925 61.925 62.767 -0.842 RESID 100 (P): CB 34.796 34.796 32.678 2.118 RESID 101 (C): N 121.768 121.768 119.867 1.901 RESID 101 (C): CA 58.659 58.659 59.393 -0.734 RESID 101 (C): CB 30.189 30.189 27.676 2.513 RESID 101 (C): H 8.686 8.686 8.561 0.125 RESID 102 (F): N 115.031 115.031 123.436 -8.405 RESID 102 (F): CA 58.960 58.960 54.586 4.374 RESID 102 (F): CB 40.157 40.157 38.993 1.164 RESID 102 (F): H 9.318 9.318 8.189 1.129 RESID 103 (S): N 119.552 119.552 123.130 -3.578 RESID 103 (S): HA 3.713 3.713 4.193 -0.480 RESID 103 (S): CA 63.368 63.368 61.543 1.825 RESID 103 (S): CB 60.539 60.539 63.034 -2.495 RESID 103 (S): H 10.858 10.858 8.822 2.036 RESID 104 (W): N 117.909 117.909 123.194 -5.285 RESID 104 (W): HA 3.776 3.776 4.816 -1.040 RESID 104 (W): CA 59.214 59.214 58.640 0.574 RESID 104 (W): CB 27.886 27.886 29.454 -1.568 RESID 104 (W): H 7.880 7.880 8.567 -0.687 RESID 105 (G): N 106.359 106.359 108.440 -2.081 RESID 105 (G): CA 46.081 46.081 47.011 -0.930 RESID 105 (G): H 7.468 7.468 8.828 -1.360 RESID 106 (C): N 120.359 120.359 120.429 -0.070 RESID 106 (C): HA 3.859 3.859 4.580 -0.721 RESID 106 (C): CA 67.102 67.102 60.859 6.243 RESID 106 (C): CB 28.718 28.718 26.399 2.319 RESID 106 (C): H 7.366 7.366 8.216 -0.850 RESID 107 (A): N 119.725 119.725 125.353 -5.628 RESID 107 (A): HA 3.865 3.865 4.096 -0.231 RESID 107 (A): CA 56.934 56.934 55.242 1.692 RESID 107 (A): CB 18.443 18.443 18.247 0.196 RESID 107 (A): H 8.719 8.719 8.780 -0.061 RESID 108 (G): N 103.829 103.829 107.332 -3.503 RESID 108 (G): CA 46.894 46.894 47.176 -0.282 RESID 108 (G): H 8.555 8.555 8.000 0.555 RESID 109 (E): N 123.162 123.162 122.065 1.097 RESID 109 (E): HA 4.266 4.266 4.131 0.135 RESID 109 (E): CA 59.292 59.292 59.102 0.190 RESID 109 (E): CB 30.382 30.382 29.795 0.587 RESID 109 (E): H 8.023 8.023 7.751 0.272 RESID 110 (V): N 121.866 121.866 119.751 2.115 RESID 110 (V): HA 3.699 3.699 3.732 -0.033 RESID 110 (V): CA 67.043 67.043 66.044 0.999 RESID 110 (V): CB 31.006 31.006 31.442 -0.436 RESID 110 (V): H 8.942 8.942 7.776 1.166 RESID 111 (R): N 120.587 120.587 121.074 -0.487 RESID 111 (R): HA 3.786 3.786 3.749 0.037 RESID 111 (R): CA 60.081 60.081 59.988 0.093 RESID 111 (R): CB 29.175 29.175 29.955 -0.780 RESID 111 (R): H 8.653 8.653 8.467 0.186 RESID 112 (A): N 120.687 120.687 120.886 -0.199 RESID 112 (A): HA 4.134 4.134 4.034 0.100 RESID 112 (A): CA 55.418 55.418 54.913 0.506 RESID 112 (A): CB 17.991 17.991 18.034 -0.043 RESID 112 (A): H 7.875 7.875 7.853 0.022 RESID 113 (F): N 118.950 118.950 119.558 -0.608 RESID 113 (F): HA 4.337 4.337 4.073 0.264 RESID 113 (F): CA 61.376 61.376 62.038 -0.661 RESID 113 (F): CB 39.387 39.387 39.096 0.291 RESID 113 (F): H 8.139 8.139 7.611 0.528 RESID 114 (L): N 120.595 120.595 119.719 0.876 RESID 114 (L): HA 3.800 3.800 3.868 -0.068 RESID 114 (L): CA 57.133 57.133 58.451 -1.318 RESID 114 (L): CB 40.909 40.909 41.715 -0.806 RESID 114 (L): H 8.639 8.639 8.220 0.419 RESID 115 (Q): N 117.666 117.666 115.788 1.878 RESID 115 (Q): HA 4.023 4.023 3.972 0.051 RESID 115 (Q): CA 58.386 58.386 58.470 -0.084 RESID 115 (Q): CB 28.538 28.538 28.543 -0.005 RESID 115 (Q): H 8.167 8.167 7.982 0.185 RESID 116 (E): N 115.380 115.380 117.061 -1.681 RESID 116 (E): HA 4.322 4.322 4.315 0.007 RESID 116 (E): CA 57.062 57.062 56.302 0.760 RESID 116 (E): CB 30.715 30.715 30.812 -0.097 RESID 116 (E): H 7.448 7.448 7.648 -0.200 RESID 117 (N): N 119.831 119.831 118.059 1.772 RESID 117 (N): HA 5.065 5.065 5.058 0.007 RESID 117 (N): CA 52.185 52.185 52.763 -0.578 RESID 117 (N): CB 38.246 38.246 39.922 -1.676 RESID 117 (N): H 7.632 7.632 7.964 -0.332 RESID 118 (T): N 111.041 111.041 116.356 -5.315 RESID 118 (T): HA 4.317 4.317 3.921 0.396 RESID 118 (T): CA 64.081 64.081 65.284 -1.203 RESID 118 (T): CB 68.767 68.767 68.908 -0.141 RESID 118 (T): H 8.054 8.054 7.868 0.186 RESID 119 (H): N 120.403 120.403 115.660 4.743 RESID 119 (H): HA 4.289 4.289 4.603 -0.314 RESID 119 (H): CA 56.601 56.601 55.941 0.660 RESID 119 (H): CB 30.320 30.320 29.147 1.173 RESID 119 (H): H 9.248 9.248 8.199 1.049 RESID 120 (V): N 120.001 120.001 119.476 0.525 RESID 120 (V): HA 4.526 4.526 4.547 -0.021 RESID 120 (V): CA 61.890 61.890 60.624 1.266 RESID 120 (V): CB 32.995 32.995 33.337 -0.342 RESID 120 (V): H 7.379 7.379 7.847 -0.468 RESID 121 (R): N 125.312 125.312 127.294 -1.982 RESID 121 (R): HA 4.810 4.810 4.461 0.349 RESID 121 (R): CA 53.067 53.067 55.110 -2.043 RESID 121 (R): CB 30.580 30.580 32.675 -2.095 RESID 121 (R): H 8.775 8.775 8.662 0.113 RESID 122 (L): N 125.483 125.483 122.520 2.963 RESID 122 (L): HA 5.160 5.160 5.276 -0.116 RESID 122 (L): CA 53.301 53.301 53.126 0.175 RESID 122 (L): CB 46.672 46.672 45.464 1.208 RESID 122 (L): H 9.345 9.345 8.592 0.753 RESID 123 (R): N 127.748 127.748 123.962 3.786 RESID 123 (R): HA 4.736 4.736 4.538 0.198 RESID 123 (R): CA 54.167 54.167 54.684 -0.517 RESID 123 (R): CB 32.812 32.812 32.249 0.563 RESID 123 (R): H 9.053 9.053 8.203 0.850 RESID 124 (I): N 123.665 123.665 124.077 -0.412 RESID 124 (I): HA 4.442 4.442 4.337 0.105 RESID 124 (I): CA 60.759 60.759 60.486 0.273 RESID 124 (I): CB 41.893 41.893 40.591 1.302 RESID 124 (I): H 9.019 9.019 8.615 0.404 RESID 125 (F): N 126.320 126.320 126.780 -0.460 RESID 125 (F): HA 5.165 5.165 5.479 -0.314 RESID 125 (F): CA 55.914 55.914 55.509 0.405 RESID 125 (F): CB 40.819 40.819 40.941 -0.122 RESID 125 (F): H 9.359 9.359 8.111 1.248 RESID 126 (A): N 124.526 124.526 127.768 -3.242 RESID 126 (A): HA 5.816 5.816 5.005 0.811 RESID 126 (A): CA 48.870 48.870 50.862 -1.992 RESID 126 (A): CB 20.334 20.334 19.344 0.990 RESID 126 (A): H 9.091 9.091 8.398 0.693 RESID 127 (A): N 126.272 126.272 128.998 -2.726 RESID 127 (A): HA 4.751 4.751 4.561 0.190 RESID 127 (A): CA 55.468 55.468 53.745 1.723 RESID 127 (A): CB 19.605 19.605 19.873 -0.268 RESID 127 (A): H 9.049 9.049 9.224 -0.175 RESID 128 (R): N 108.570 108.570 118.105 -9.535 RESID 128 (R): CA 54.414 54.414 54.706 -0.292 RESID 128 (R): CB 37.206 37.206 33.266 3.940 RESID 128 (R): H 6.741 6.741 7.829 -1.088 RESID 129 (I): N 121.285 121.285 123.336 -2.051 RESID 129 (I): HA 4.291 4.291 4.315 -0.024 RESID 129 (I): CA 60.867 60.867 61.022 -0.155 RESID 129 (I): CB 38.829 38.829 38.008 0.821 RESID 129 (I): H 8.340 8.340 8.357 -0.017 RESID 130 (Y): N 130.143 130.143 127.938 2.205 RESID 130 (Y): HA 5.335 5.335 4.450 0.885 RESID 130 (Y): CA 56.926 56.926 57.561 -0.635 RESID 130 (Y): CB 38.163 38.163 41.231 -3.068 RESID 130 (Y): H 8.870 8.870 8.296 0.574 RESID 131 (D): N 123.662 123.662 122.258 1.404 RESID 131 (D): HA 3.667 3.667 4.789 -1.122 RESID 131 (D): CA 54.713 54.713 53.599 1.114 RESID 131 (D): CB 38.901 38.901 42.383 -3.482 RESID 131 (D): H 8.123 8.123 8.055 0.068 RESID 132 (Y): N 116.852 116.852 120.150 -3.298 RESID 132 (Y): HA 3.915 3.915 4.717 -0.802 RESID 132 (Y): CA 59.468 59.468 60.106 -0.638 RESID 132 (Y): CB 39.037 39.037 38.606 0.431 RESID 132 (Y): H 6.448 6.448 8.486 -2.038 RESID 133 (D): N 116.930 116.930 117.905 -0.975 RESID 133 (D): CA 50.165 50.165 52.125 -1.960 RESID 133 (D): CB 42.782 42.782 41.559 1.223 RESID 133 (D): H 7.005 7.005 8.131 -1.126 RESID 134 (P): HA 4.103 4.103 4.628 -0.525 RESID 134 (P): CA 63.701 63.701 63.413 0.287 RESID 134 (P): CB 32.090 32.090 31.545 0.545 RESID 135 (L): N 120.252 120.252 120.351 -0.099 RESID 135 (L): HA 4.698 4.698 4.056 0.642 RESID 135 (L): CA 54.381 54.381 56.340 -1.959 RESID 135 (L): CB 39.744 39.744 41.215 -1.472 RESID 135 (L): H 8.456 8.456 7.616 0.840 RESID 136 (Y): N 117.432 117.432 119.165 -1.733 RESID 136 (Y): HA 4.061 4.061 4.116 -0.055 RESID 136 (Y): CA 61.058 61.058 59.761 1.298 RESID 136 (Y): CB 37.580 37.580 37.140 0.440 RESID 136 (Y): H 8.028 8.028 7.848 0.180 RESID 137 (K): N 122.000 122.000 119.349 2.651 RESID 137 (K): CA 60.299 60.299 58.800 1.498 RESID 137 (K): CB 30.798 30.798 31.506 -0.708 RESID 137 (K): H 7.503 7.503 6.962 0.541 RESID 138 (E): N 121.833 121.833 119.190 2.643 RESID 138 (E): CA 59.841 59.841 59.199 0.642 RESID 138 (E): CB 27.469 27.469 29.531 -2.062 RESID 138 (E): H 8.752 8.752 7.802 0.950 RESID 139 (A): N 119.592 119.592 122.252 -2.660 RESID 139 (A): HA 3.846 3.846 4.089 -0.243 RESID 139 (A): CA 55.140 55.140 55.034 0.106 RESID 139 (A): CB 20.255 20.255 18.282 1.973 RESID 139 (A): H 7.682 7.682 7.570 0.112 RESID 140 (L): N 116.268 116.268 119.233 -2.965 RESID 140 (L): CA 58.193 58.193 58.147 0.046 RESID 140 (L): CB 41.095 41.095 41.615 -0.520 RESID 140 (L): H 7.175 7.175 7.591 -0.416 RESID 141 (Q): N 117.550 117.550 116.652 0.898 RESID 141 (Q): HA 3.719 3.719 3.947 -0.228 RESID 141 (Q): CA 59.051 59.051 57.993 1.058 RESID 141 (Q): CB 27.594 27.594 28.449 -0.855 RESID 141 (Q): H 8.322 8.322 7.833 0.489 RESID 142 (M): N 118.520 118.520 120.219 -1.699 RESID 142 (M): HA 4.135 4.135 3.975 0.160 RESID 142 (M): CA 59.051 59.051 58.454 0.597 RESID 142 (M): CB 33.170 33.170 32.336 0.834 RESID 142 (M): H 8.241 8.241 7.908 0.333 RESID 143 (L): N 118.659 118.659 119.539 -0.880 RESID 143 (L): HA 4.292 4.292 3.952 0.340 RESID 143 (L): CA 58.115 58.115 57.836 0.279 RESID 143 (L): CB 41.377 41.377 40.983 0.394 RESID 143 (L): H 7.932 7.932 8.523 -0.591 RESID 144 (R): N 121.294 121.294 118.659 2.635 RESID 144 (R): HA 4.426 4.426 3.898 0.528 RESID 144 (R): CA 58.989 58.989 59.189 -0.200 RESID 144 (R): CB 28.108 28.108 29.635 -1.527 RESID 144 (R): H 7.968 7.968 7.589 0.379 RESID 145 (D): N 122.553 122.553 118.238 4.315 RESID 145 (D): HA 4.429 4.429 4.567 -0.138 RESID 145 (D): CA 56.578 56.578 56.611 -0.033 RESID 145 (D): CB 39.590 39.590 40.487 -0.897 RESID 145 (D): H 8.868 8.868 7.810 1.058 RESID 146 (A): N 120.102 120.102 120.496 -0.394 RESID 146 (A): HA 4.418 4.418 4.385 0.033 RESID 146 (A): CA 52.034 52.034 52.510 -0.476 RESID 146 (A): CB 19.295 19.295 19.242 0.053 RESID 146 (A): H 7.737 7.737 7.834 -0.097 RESID 147 (G): N 105.039 105.039 106.559 -1.520 RESID 147 (G): CA 44.864 44.864 45.015 -0.151 RESID 147 (G): H 7.966 7.966 7.942 0.024 RESID 148 (A): N 124.181 124.181 123.336 0.845 RESID 148 (A): HA 4.689 4.689 4.588 0.101 RESID 148 (A): CA 51.459 51.459 50.963 0.496 RESID 148 (A): CB 18.479 18.479 21.864 -3.385 RESID 148 (A): H 8.051 8.051 7.549 0.502 RESID 149 (Q): N 122.185 122.185 120.203 1.982 RESID 149 (Q): HA 4.439 4.439 4.559 -0.120 RESID 149 (Q): CA 54.955 54.955 54.563 0.392 RESID 149 (Q): CB 29.421 29.421 29.767 -0.346 RESID 149 (Q): H 7.953 7.953 8.133 -0.180 RESID 150 (V): N 127.399 127.399 121.995 5.404 RESID 150 (V): HA 4.752 4.752 5.053 -0.301 RESID 150 (V): CA 61.439 61.439 59.612 1.827 RESID 150 (V): CB 33.178 33.178 32.272 0.907 RESID 150 (V): H 8.658 8.658 8.312 0.346 RESID 151 (S): N 120.616 120.616 120.966 -0.350 RESID 151 (S): HA 5.179 5.179 4.768 0.411 RESID 151 (S): CA 56.981 56.981 57.332 -0.351 RESID 151 (S): CB 66.538 66.538 66.353 0.185 RESID 151 (S): H 8.737 8.737 8.301 0.436 RESID 152 (I): N 123.180 123.180 122.713 0.467 RESID 152 (I): HA 5.147 5.147 4.390 0.757 RESID 152 (I): CA 56.518 56.518 60.789 -4.271 RESID 152 (I): CB 37.080 37.080 39.344 -2.264 RESID 152 (I): H 8.672 8.672 8.597 0.075 RESID 153 (M): N 123.477 123.477 128.143 -4.666 RESID 153 (M): HA 3.886 3.886 4.416 -0.530 RESID 153 (M): CA 59.053 59.053 56.721 2.332 RESID 153 (M): CB 34.793 34.793 31.863 2.930 RESID 153 (M): H 8.314 8.314 8.195 0.119 RESID 154 (T): N 117.621 117.621 116.764 0.857 RESID 154 (T): HA 4.951 4.951 4.739 0.212 RESID 154 (T): CA 60.436 60.436 59.786 0.650 RESID 154 (T): CB 72.370 72.370 71.746 0.624 RESID 154 (T): H 9.630 9.630 7.981 1.649 RESID 155 (Y): N 121.751 121.751 124.059 -2.308 RESID 155 (Y): HA 4.099 4.099 4.013 0.086 RESID 155 (Y): CA 64.439 64.439 61.742 2.697 RESID 155 (Y): CB 39.286 39.286 37.807 1.479 RESID 155 (Y): H 9.769 9.769 8.998 0.771 RESID 156 (D): N 115.555 115.555 116.951 -1.396 RESID 156 (D): HA 4.108 4.108 3.628 0.480 RESID 156 (D): CA 58.260 58.260 57.632 0.628 RESID 156 (D): CB 40.618 40.618 40.062 0.556 RESID 156 (D): H 8.230 8.230 8.308 -0.078 RESID 157 (E): N 117.678 117.678 120.597 -2.919 RESID 157 (E): HA 3.870 3.870 3.914 -0.044 RESID 157 (E): CA 60.507 60.507 59.441 1.067 RESID 157 (E): CB 31.048 31.048 28.927 2.121 RESID 157 (E): H 7.470 7.470 8.175 -0.705 RESID 158 (F): N 119.869 119.869 119.212 0.657 RESID 158 (F): HA 3.829 3.829 3.759 0.070 RESID 158 (F): CA 62.776 62.776 61.789 0.987 RESID 158 (F): CB 39.907 39.907 38.404 1.503 RESID 158 (F): H 8.077 8.077 8.228 -0.151 RESID 159 (K): N 118.859 118.859 118.393 0.466 RESID 159 (K): HA 3.917 3.917 3.661 0.256 RESID 159 (K): CA 59.231 59.231 59.873 -0.642 RESID 159 (K): CB 31.963 31.963 32.204 -0.241 RESID 159 (K): H 8.273 8.273 7.623 0.650 RESID 160 (H): N 115.889 115.889 119.193 -3.304 RESID 160 (H): HA 4.159 4.159 4.321 -0.162 RESID 160 (H): CA 59.981 59.981 58.961 1.020 RESID 160 (H): CB 27.930 27.930 29.291 -1.361 RESID 160 (H): H 7.695 7.695 7.725 -0.030 RESID 161 (C): N 118.188 118.188 117.857 0.331 RESID 161 (C): HA 3.789 3.789 3.168 0.621 RESID 161 (C): CA 63.794 63.794 64.122 -0.328 RESID 161 (C): CB 27.886 27.886 26.563 1.323 RESID 161 (C): H 7.885 7.885 7.994 -0.109 RESID 162 (W): N 122.741 122.741 122.130 0.611 RESID 162 (W): HA 3.764 3.764 3.501 0.263 RESID 162 (W): CA 59.717 59.717 59.454 0.263 RESID 162 (W): CB 28.593 28.593 29.063 -0.470 RESID 162 (W): H 8.040 8.040 7.986 0.054 RESID 163 (D): N 113.796 113.796 118.514 -4.718 RESID 163 (D): HA 4.126 4.126 3.905 0.221 RESID 163 (D): CA 56.929 56.929 56.006 0.923 RESID 163 (D): CB 40.535 40.535 40.233 0.302 RESID 163 (D): H 8.319 8.319 8.031 0.288 RESID 164 (T): N 112.008 112.008 113.671 -1.663 RESID 164 (T): HA 3.803 3.803 4.092 -0.289 RESID 164 (T): CA 65.164 65.164 64.826 0.338 RESID 164 (T): CB 70.171 70.171 69.175 0.996 RESID 164 (T): H 7.494 7.494 7.968 -0.474 RESID 165 (F): N 115.079 115.079 118.243 -3.164 RESID 165 (F): HA 4.535 4.535 4.694 -0.159 RESID 165 (F): CA 57.969 57.969 57.675 0.294 RESID 165 (F): CB 40.368 40.368 40.574 -0.206 RESID 165 (F): H 8.235 8.235 7.420 0.815 RESID 166 (V): N 118.432 118.432 118.566 -0.134 RESID 166 (V): HA 4.025 4.025 4.399 -0.373 RESID 166 (V): CA 61.001 61.001 59.437 1.564 RESID 166 (V): CB 31.355 31.355 34.217 -2.861 RESID 166 (V): H 6.838 6.838 7.178 -0.340 RESID 167 (D): N 126.263 126.263 127.775 -1.512 RESID 167 (D): HA 3.848 3.848 4.694 -0.846 RESID 167 (D): CA 51.630 51.630 52.740 -1.110 RESID 167 (D): CB 38.080 38.080 39.553 -1.472 RESID 167 (D): H 8.498 8.498 8.370 0.128 RESID 168 (H): N 119.890 119.890 119.759 0.131 RESID 168 (H): HA 4.346 4.346 4.225 0.121 RESID 168 (H): CA 56.575 56.575 59.122 -2.547 RESID 168 (H): CB 32.462 32.462 30.051 2.411 RESID 168 (H): H 6.977 6.977 7.743 -0.766 RESID 169 (Q): N 119.254 119.254 116.762 2.492 RESID 169 (Q): HA 3.723 3.723 4.044 -0.321 RESID 169 (Q): CA 56.770 56.770 56.580 0.190 RESID 169 (Q): CB 26.521 26.521 26.803 -0.282 RESID 169 (Q): H 9.126 9.126 8.980 0.146 RESID 170 (G): N 111.911 111.911 100.954 10.957 RESID 170 (G): CA 44.824 44.824 44.451 0.373 RESID 170 (G): H 11.556 11.556 5.128 6.428 RESID 171 (C): N 123.390 123.390 121.821 1.569 RESID 171 (C): HA 4.716 4.716 4.993 -0.277 RESID 171 (C): CA 57.785 57.785 56.264 1.521 RESID 171 (C): CB 27.904 27.904 29.013 -1.109 RESID 171 (C): H 8.044 8.044 6.978 1.066 RESID 172 (P): HA 4.618 4.618 4.937 -0.319 RESID 172 (P): CA 61.858 61.858 62.297 -0.439 RESID 172 (P): CB 32.529 32.529 32.543 -0.014 RESID 173 (F): N 121.101 121.101 120.459 0.642 RESID 173 (F): HA 2.656 2.656 3.227 -0.571 RESID 173 (F): CA 57.541 57.541 58.792 -1.251 RESID 173 (F): CB 38.746 38.746 39.374 -0.628 RESID 173 (F): H 8.842 8.842 8.211 0.631 RESID 174 (Q): N 129.493 129.493 124.271 5.222 RESID 174 (Q): HA 4.317 4.317 4.430 -0.113 RESID 174 (Q): CA 50.795 50.795 52.384 -1.589 RESID 174 (Q): CB 29.097 29.097 27.934 1.163 RESID 174 (Q): H 7.250 7.250 7.355 -0.105 RESID 175 (P): HA 2.914 2.914 3.556 -0.642 RESID 175 (P): CA 62.423 62.423 62.701 -0.278 RESID 176 (W): N 118.133 118.133 123.395 -5.262 RESID 176 (W): HA 4.633 4.633 4.798 -0.165 RESID 176 (W): CA 55.162 55.162 54.409 0.753 RESID 176 (W): CB 28.889 28.889 29.928 -1.039 RESID 176 (W): H 5.591 5.591 6.871 -1.280 RESID 177 (D): N 121.814 121.814 121.902 -0.088 RESID 177 (D): HA 4.397 4.397 4.311 0.086 RESID 177 (D): CA 56.172 56.172 55.096 1.076 RESID 177 (D): CB 40.675 40.675 38.799 1.876 RESID 177 (D): H 8.848 8.848 8.804 0.044 RESID 178 (G): N 111.875 111.875 110.002 1.873 RESID 178 (G): CA 45.666 45.666 45.293 0.373 RESID 178 (G): H 8.987 8.987 8.307 0.680 RESID 179 (L): N 121.470 121.470 122.969 -1.499 RESID 179 (L): HA 4.488 4.488 4.144 0.344 RESID 179 (L): CA 60.782 60.782 58.425 2.357 RESID 179 (L): CB 42.229 42.229 41.705 0.524 RESID 179 (L): H 7.148 7.148 8.428 -1.280 RESID 180 (D): N 119.476 119.476 119.605 -0.129 RESID 180 (D): HA 4.492 4.492 4.358 0.134 RESID 180 (D): CA 57.939 57.939 58.094 -0.155 RESID 180 (D): CB 40.713 40.713 40.468 0.245 RESID 180 (D): H 8.874 8.874 8.546 0.328 RESID 181 (E): N 122.379 122.379 120.020 2.359 RESID 181 (E): HA 4.012 4.012 3.907 0.105 RESID 181 (E): CA 59.969 59.969 59.623 0.346 RESID 181 (E): CB 28.926 28.926 29.385 -0.459 RESID 181 (E): H 8.712 8.712 8.442 0.270 RESID 182 (H): N 118.572 118.572 117.770 0.802 RESID 182 (H): HA 4.754 4.754 4.339 0.415 RESID 182 (H): CA 59.029 59.029 59.141 -0.112 RESID 182 (H): CB 28.848 28.848 29.504 -0.656 RESID 182 (H): H 8.854 8.854 8.505 0.349 RESID 183 (S): N 116.329 116.329 114.192 2.137 RESID 183 (S): HA 4.554 4.554 4.188 0.366 RESID 183 (S): CA 63.604 63.604 61.584 2.020 RESID 183 (S): CB 65.216 65.216 63.033 2.183 RESID 183 (S): H 8.665 8.665 8.101 0.564 RESID 184 (Q): N 122.215 122.215 122.040 0.175 RESID 184 (Q): HA 4.247 4.247 4.065 0.182 RESID 184 (Q): CA 58.960 58.960 59.051 -0.091 RESID 184 (Q): CB 28.935 28.935 28.424 0.511 RESID 184 (Q): H 8.714 8.714 7.968 0.746 RESID 185 (A): N 124.432 124.432 123.069 1.363 RESID 185 (A): HA 4.284 4.284 3.957 0.327 RESID 185 (A): CA 55.469 55.469 55.487 -0.018 RESID 185 (A): CB 18.374 18.374 18.363 0.011 RESID 185 (A): H 8.258 8.258 7.935 0.323 RESID 186 (L): N 119.941 119.941 117.773 2.168 RESID 186 (L): HA 4.212 4.212 3.839 0.373 RESID 186 (L): CA 58.216 58.216 57.882 0.334 RESID 186 (L): CB 42.764 42.764 41.481 1.283 RESID 186 (L): H 8.953 8.953 7.902 1.051 RESID 187 (S): N 116.987 116.987 114.547 2.440 RESID 187 (S): HA 4.039 4.039 4.157 -0.118 RESID 187 (S): CA 63.302 63.302 61.597 1.705 RESID 187 (S): CB 62.760 62.760 62.915 -0.155 RESID 187 (S): H 8.935 8.935 8.639 0.296 RESID 188 (G): N 110.215 110.215 110.645 -0.430 RESID 188 (G): CA 47.154 47.154 47.027 0.127 RESID 188 (G): H 8.228 8.228 8.523 -0.295 RESID 189 (R): N 122.994 122.994 122.183 0.811 RESID 189 (R): HA 4.237 4.237 4.074 0.163 RESID 189 (R): CA 59.559 59.559 59.202 0.357 RESID 189 (R): CB 30.395 30.395 30.010 0.385 RESID 189 (R): H 7.838 7.838 7.590 0.248 RESID 190 (L): N 119.765 119.765 120.083 -0.318 RESID 190 (L): HA 4.238 4.238 4.051 0.187 RESID 190 (L): CA 58.219 58.219 58.039 0.180 RESID 190 (L): CB 41.242 41.242 41.226 0.016 RESID 190 (L): H 8.791 8.791 7.933 0.858 RESID 191 (R): N 118.427 118.427 117.955 0.472 RESID 191 (R): HA 4.043 4.043 4.071 -0.028 RESID 191 (R): CA 59.782 59.782 58.591 1.191 RESID 191 (R): CB 30.191 30.191 29.146 1.045 RESID 191 (R): H 8.305 8.305 8.325 -0.020 RESID 192 (A): N 119.414 119.414 122.892 -3.478 RESID 192 (A): HA 4.217 4.217 4.041 0.176 RESID 192 (A): CA 54.716 54.716 55.009 -0.293 RESID 192 (A): CB 18.165 18.165 18.215 -0.050 RESID 192 (A): H 7.414 7.414 7.776 -0.362 RESID 193 (I): N 118.949 118.949 117.707 1.242 RESID 193 (I): HA 3.770 3.770 3.765 0.005 RESID 193 (I): CA 64.838 64.838 63.986 0.852 RESID 193 (I): CB 39.446 39.446 37.968 1.478 RESID 193 (I): H 7.896 7.896 7.498 0.398 RESID 194 (L): N 116.435 116.435 118.210 -1.775 RESID 194 (L): HA 4.273 4.273 4.044 0.229 RESID 194 (L): CA 55.713 55.713 57.480 -1.767 RESID 194 (L): CB 40.471 40.471 42.029 -1.558 RESID 194 (L): H 8.296 8.296 7.461 0.835 RESID 195 (Q): N 118.580 118.580 116.212 2.368 RESID 195 (Q): HA 4.335 4.335 4.395 -0.060 RESID 195 (Q): CA 56.417 56.417 55.394 1.023 RESID 195 (Q): CB 28.598 28.598 26.490 2.108 RESID 195 (Q): H 7.921 7.921 8.376 -0.455 RESID 196 (N): N 118.941 118.941 119.033 -0.092 RESID 196 (N): HA 4.702 4.702 4.706 -0.004 RESID 196 (N): CA 53.450 53.450 53.919 -0.469 RESID 196 (N): CB 38.825 38.825 39.617 -0.792 RESID 196 (N): H 8.078 8.078 7.870 0.208 RESID 197 (Q): N 120.984 120.984 119.562 1.422 RESID 197 (Q): HA 4.356 4.356 4.515 -0.159 RESID 197 (Q): CA 56.166 56.166 55.240 0.925 RESID 197 (Q): CB 29.496 29.496 29.990 -0.494 RESID 197 (Q): H 8.526 8.526 8.197 0.329 RESID 198 (G): N 109.565 109.565 108.287 1.278 RESID 198 (G): CA 45.384 45.384 44.855 0.529 RESID 198 (G): H 8.467 8.467 8.618 -0.151 N HA C CA CB H RESID 3 (A): -1.982 -0.097 ----- 0.698 0.581 0.057 RESID 4 (S): 2.406 0.478 ----- -1.859 0.714 0.482 RESID 5 (P): ----- 0.017 ----- -0.192 0.431 ----- RESID 6 (A): -2.621 0.265 ----- -0.304 0.547 0.284 RESID 7 (S): -1.622 0.028 ----- -0.950 -0.073 -0.391 RESID 8 (G): -0.445 ----- ----- 0.429 ----- 0.305 RESID 9 (P): ----- 0.129 ----- 0.005 0.511 ----- RESID 10 (R): -1.468 -0.204 ----- 0.271 -0.802 -0.027 RESID 11 (H): ----- 0.532 ----- -0.165 0.391 ----- RESID 12 (L): -1.989 ----- ----- -0.331 1.791 -0.298 RESID 13 (M): 0.374 -0.319 ----- -1.720 1.541 0.754 RESID 14 (D): 1.086 -0.536 ----- -2.186 0.617 -0.037 RESID 15 (P): ----- -0.363 ----- 0.036 -0.471 ----- RESID 16 (H): -0.600 -0.059 ----- -1.323 -0.618 -0.044 RESID 17 (I): 4.092 -0.282 ----- -1.460 -0.989 -0.655 RESID 18 (F): -0.148 -0.218 ----- 0.951 0.276 -0.940 RESID 19 (T): -1.088 -0.530 ----- 0.139 0.139 0.355 RESID 20 (S): -4.302 0.136 ----- -1.001 1.015 -0.512 RESID 21 (N): -4.168 0.173 ----- 1.211 3.288 -0.457 RESID 22 (F): 1.914 -0.283 ----- -0.820 -0.824 0.388 RESID 23 (N): -6.228 0.249 ----- -0.032 -2.302 -1.820 RESID 24 (N): 0.432 0.020 ----- -1.355 0.148 -1.405 RESID 25 (G): -6.528 ----- ----- 0.173 ----- 0.602 RESID 26 (I): 1.681 -0.231 ----- 2.518 0.520 -0.661 RESID 27 (G): 6.871 ----- ----- 0.203 ----- 0.221 RESID 28 (R): -1.957 ----- ----- -0.403 ----- -1.246 RESID 29 (H): ----- ----- ----- 2.156 1.220 0.524 RESID 30 (K): -4.571 -0.035 ----- 1.039 1.356 0.102 RESID 31 (T): 4.692 0.431 ----- 0.596 ----- 1.245 RESID 32 (Y): 2.707 -0.160 ----- 0.658 1.200 -0.598 RESID 33 (L): 0.738 -0.343 ----- 1.666 1.367 0.920 RESID 34 (C): -1.266 -0.093 ----- 1.319 -0.712 0.825 RESID 35 (Y): -4.454 0.898 ----- -0.022 2.159 0.260 RESID 36 (E): -6.842 0.366 ----- 0.334 -0.109 0.314 RESID 37 (V): -4.633 0.441 ----- 1.138 1.295 0.072 RESID 38 (E): -2.113 0.318 ----- -1.107 1.353 0.392 RESID 39 (R): -0.480 0.875 ----- 0.354 0.140 0.936 RESID 40 (L): 1.163 -0.298 ----- 0.385 -2.934 0.890 RESID 41 (D): 2.720 0.013 ----- -0.839 -1.256 0.219 RESID 42 (N): 1.217 0.058 ----- 0.248 -0.543 0.117 RESID 43 (G): 1.848 ----- ----- 0.523 ----- 0.400 RESID 44 (T): -3.778 0.234 ----- -2.552 1.304 -0.219 RESID 45 (S): -3.193 0.194 ----- 0.341 0.457 0.055 RESID 46 (V): -1.867 -0.001 ----- 0.391 0.252 0.467 RESID 47 (K): 0.550 -0.137 ----- 1.925 -0.575 0.401 RESID 48 (M): 0.069 0.590 ----- -1.199 -1.246 0.177 RESID 49 (D): 3.454 -0.165 ----- 0.222 -0.412 -0.263 RESID 50 (Q): -0.361 ----- ----- ----- ----- 0.793 RESID 51 (H): ----- 0.406 ----- -1.835 ----- -0.080 RESID 52 (R): -2.689 0.404 ----- 0.210 1.166 0.312 RESID 53 (G): -1.042 ----- ----- 0.887 ----- -0.126 RESID 54 (F): -2.491 0.267 ----- 0.407 2.256 0.532 RESID 55 (L): -1.139 -0.243 ----- 0.664 0.115 0.456 RESID 56 (H): -0.989 0.449 ----- 0.211 -0.113 -0.360 RESID 57 (N): -2.301 0.012 ----- -0.254 -0.329 0.571 RESID 58 (Q): 0.998 -0.016 ----- -0.760 -0.301 0.708 RESID 59 (A): ----- -0.114 ----- 0.474 -0.947 ----- RESID 60 (K): -2.051 -0.020 ----- 0.813 1.673 0.132 RESID 61 (N): -4.066 -0.337 ----- 0.353 -1.846 0.392 RESID 62 (L): 2.007 -0.400 ----- 1.162 -0.449 0.253 RESID 63 (L): 1.470 0.125 ----- -0.435 -0.494 0.352 RESID 64 (C): 0.974 -0.566 ----- -0.523 -1.810 -0.310 RESID 65 (G): -0.326 ----- ----- 1.088 ----- 0.163 RESID 66 (F): 0.464 -0.005 ----- -5.332 2.101 -0.254 RESID 67 (Y): 5.370 -0.068 ----- -1.085 -0.537 1.103 RESID 69 (R): 1.722 ----- ----- 2.620 -1.082 0.058 RESID 70 (H): 7.978 0.416 ----- 0.392 1.954 0.774 RESID 71 (A): -2.517 -0.455 ----- 0.130 -0.746 0.492 RESID 72 (E): 2.205 -0.750 ----- 1.896 -1.472 4.219 RESID 73 (L): -5.412 -0.448 ----- -1.028 -2.464 -1.701 RESID 74 (R): -1.888 ----- ----- 0.169 -0.410 -0.789 RESID 75 (F): 0.681 -0.583 ----- 1.031 -0.758 0.593 RESID 76 (L): -0.260 -0.068 ----- 1.260 -2.764 0.019 RESID 77 (D): 0.290 -0.305 ----- 0.097 -1.069 0.178 RESID 78 (L): 3.214 -0.201 ----- -0.214 0.344 0.203 RESID 79 (V): -2.667 -0.182 ----- 0.486 -0.362 -0.042 RESID 80 (P): ----- -0.348 ----- 1.538 -1.188 ----- RESID 81 (S): -0.672 0.109 ----- -0.098 0.409 0.423 RESID 82 (L): -0.039 -0.422 ----- -0.466 -1.951 0.440 RESID 83 (Q): -3.480 -0.165 ----- 0.379 0.196 -0.124 RESID 84 (L): -1.313 -0.349 ----- -1.765 -3.125 0.540 RESID 85 (D): 5.043 -0.257 ----- -0.639 1.572 -0.168 RESID 86 (P): ----- -0.015 ----- -0.689 -0.490 ----- RESID 87 (A): 2.925 0.290 ----- -1.519 0.685 0.604 RESID 88 (Q): 5.903 0.018 ----- -0.011 -0.681 0.488 RESID 89 (I): -1.398 0.224 ----- -1.292 0.438 -0.395 RESID 90 (Y): -4.020 0.240 ----- -0.840 -1.272 0.498 RESID 91 (R): -1.039 0.165 ----- -1.018 -0.478 0.296 RESID 92 (V): 2.688 0.286 ----- -1.698 0.653 0.542 RESID 93 (T): -0.246 0.677 ----- -1.027 0.424 0.052 RESID 94 (W): -3.373 0.868 ----- -2.753 2.791 -0.063 RESID 95 (F): -0.420 0.665 ----- -0.449 -1.038 1.109 RESID 96 (I): 3.470 0.933 ----- -1.605 5.053 1.257 RESID 97 (S): 4.970 -1.151 ----- 2.005 -0.331 0.715 RESID 98 (W): -6.836 0.158 ----- -1.955 3.609 -1.220 RESID 99 (S): -4.254 ----- ----- 0.488 -1.858 0.223 RESID 100 (P): ----- ----- ----- -0.842 2.118 ----- RESID 101 (C): 1.901 ----- ----- -0.734 2.513 0.125 RESID 102 (F): -8.405 ----- ----- 4.374 1.164 1.129 RESID 103 (S): -3.578 -0.480 ----- 1.825 -2.495 2.036 RESID 104 (W): -5.285 -1.040 ----- 0.574 -1.568 -0.687 RESID 105 (G): -2.081 ----- ----- -0.930 ----- -1.360 RESID 106 (C): -0.070 -0.721 ----- 6.243 2.319 -0.850 RESID 107 (A): -5.628 -0.231 ----- 1.692 0.196 -0.061 RESID 108 (G): -3.503 ----- ----- -0.282 ----- 0.555 RESID 109 (E): 1.097 0.135 ----- 0.190 0.587 0.272 RESID 110 (V): 2.115 -0.033 ----- 0.999 -0.436 1.166 RESID 111 (R): -0.487 0.037 ----- 0.093 -0.780 0.186 RESID 112 (A): -0.199 0.100 ----- 0.506 -0.043 0.022 RESID 113 (F): -0.608 0.264 ----- -0.661 0.291 0.528 RESID 114 (L): 0.876 -0.068 ----- -1.318 -0.806 0.419 RESID 115 (Q): 1.878 0.051 ----- -0.084 -0.005 0.185 RESID 116 (E): -1.681 0.007 ----- 0.760 -0.097 -0.200 RESID 117 (N): 1.772 0.007 ----- -0.578 -1.676 -0.332 RESID 118 (T): -5.315 0.396 ----- -1.203 -0.141 0.186 RESID 119 (H): 4.743 -0.314 ----- 0.660 1.173 1.049 RESID 120 (V): 0.525 -0.021 ----- 1.266 -0.342 -0.468 RESID 121 (R): -1.982 0.349 ----- -2.043 -2.095 0.113 RESID 122 (L): 2.963 -0.116 ----- 0.175 1.208 0.753 RESID 123 (R): 3.786 0.198 ----- -0.517 0.563 0.850 RESID 124 (I): -0.412 0.105 ----- 0.273 1.302 0.404 RESID 125 (F): -0.460 -0.314 ----- 0.405 -0.122 1.248 RESID 126 (A): -3.242 0.811 ----- -1.992 0.990 0.693 RESID 127 (A): -2.726 0.190 ----- 1.723 -0.268 -0.175 RESID 128 (R): -9.535 ----- ----- -0.292 3.940 -1.088 RESID 129 (I): -2.051 -0.024 ----- -0.155 0.821 -0.017 RESID 130 (Y): 2.205 0.885 ----- -0.635 -3.068 0.574 RESID 131 (D): 1.404 -1.122 ----- 1.114 -3.482 0.068 RESID 132 (Y): -3.298 -0.802 ----- -0.638 0.431 -2.038 RESID 133 (D): -0.975 ----- ----- -1.960 1.223 -1.126 RESID 134 (P): ----- -0.525 ----- 0.287 0.545 ----- RESID 135 (L): -0.099 0.642 ----- -1.959 -1.472 0.840 RESID 136 (Y): -1.733 -0.055 ----- 1.298 0.440 0.180 RESID 137 (K): 2.651 ----- ----- 1.498 -0.708 0.541 RESID 138 (E): 2.643 ----- ----- 0.642 -2.062 0.950 RESID 139 (A): -2.660 -0.243 ----- 0.106 1.973 0.112 RESID 140 (L): -2.965 ----- ----- 0.046 -0.520 -0.416 RESID 141 (Q): 0.898 -0.228 ----- 1.058 -0.855 0.489 RESID 142 (M): -1.699 0.160 ----- 0.597 0.834 0.333 RESID 143 (L): -0.880 0.340 ----- 0.279 0.394 -0.591 RESID 144 (R): 2.635 0.528 ----- -0.200 -1.527 0.379 RESID 145 (D): 4.315 -0.138 ----- -0.033 -0.897 1.058 RESID 146 (A): -0.394 0.033 ----- -0.476 0.053 -0.097 RESID 147 (G): -1.520 ----- ----- -0.151 ----- 0.024 RESID 148 (A): 0.845 0.101 ----- 0.496 -3.385 0.502 RESID 149 (Q): 1.982 -0.120 ----- 0.392 -0.346 -0.180 RESID 150 (V): 5.404 -0.301 ----- 1.827 0.907 0.346 RESID 151 (S): -0.350 0.411 ----- -0.351 0.185 0.436 RESID 152 (I): 0.467 0.757 ----- -4.271 -2.264 0.075 RESID 153 (M): -4.666 -0.530 ----- 2.332 2.930 0.119 RESID 154 (T): 0.857 0.212 ----- 0.650 0.624 1.649 RESID 155 (Y): -2.308 0.086 ----- 2.697 1.479 0.771 RESID 156 (D): -1.396 0.480 ----- 0.628 0.556 -0.078 RESID 157 (E): -2.919 -0.044 ----- 1.067 2.121 -0.705 RESID 158 (F): 0.657 0.070 ----- 0.987 1.503 -0.151 RESID 159 (K): 0.466 0.256 ----- -0.642 -0.241 0.650 RESID 160 (H): -3.304 -0.162 ----- 1.020 -1.361 -0.030 RESID 161 (C): 0.331 0.621 ----- -0.328 1.323 -0.109 RESID 162 (W): 0.611 0.263 ----- 0.263 -0.470 0.054 RESID 163 (D): -4.718 0.221 ----- 0.923 0.302 0.288 RESID 164 (T): -1.663 -0.289 ----- 0.338 0.996 -0.474 RESID 165 (F): -3.164 -0.159 ----- 0.294 -0.206 0.815 RESID 166 (V): -0.134 -0.373 ----- 1.564 -2.861 -0.340 RESID 167 (D): -1.512 -0.846 ----- -1.110 -1.472 0.128 RESID 168 (H): 0.131 0.121 ----- -2.547 2.411 -0.766 RESID 169 (Q): 2.492 -0.321 ----- 0.190 -0.282 0.146 RESID 170 (G): 10.957 ----- ----- 0.373 ----- 6.428 RESID 171 (C): 1.569 -0.277 ----- 1.521 -1.109 1.066 RESID 172 (P): ----- -0.319 ----- -0.439 -0.014 ----- RESID 173 (F): 0.642 -0.571 ----- -1.251 -0.628 0.631 RESID 174 (Q): 5.222 -0.113 ----- -1.589 1.163 -0.105 RESID 175 (P): ----- -0.642 ----- -0.278 ----- ----- RESID 176 (W): -5.262 -0.165 ----- 0.753 -1.039 -1.280 RESID 177 (D): -0.088 0.086 ----- 1.076 1.876 0.044 RESID 178 (G): 1.873 ----- ----- 0.373 ----- 0.680 RESID 179 (L): -1.499 0.344 ----- 2.357 0.524 -1.280 RESID 180 (D): -0.129 0.134 ----- -0.155 0.245 0.328 RESID 181 (E): 2.359 0.105 ----- 0.346 -0.459 0.270 RESID 182 (H): 0.802 0.415 ----- -0.112 -0.656 0.349 RESID 183 (S): 2.137 0.366 ----- 2.020 2.183 0.564 RESID 184 (Q): 0.175 0.182 ----- -0.091 0.511 0.746 RESID 185 (A): 1.363 0.327 ----- -0.018 0.011 0.323 RESID 186 (L): 2.168 0.373 ----- 0.334 1.283 1.051 RESID 187 (S): 2.440 -0.118 ----- 1.705 -0.155 0.296 RESID 188 (G): -0.430 ----- ----- 0.127 ----- -0.295 RESID 189 (R): 0.811 0.163 ----- 0.357 0.385 0.248 RESID 190 (L): -0.318 0.187 ----- 0.180 0.016 0.858 RESID 191 (R): 0.472 -0.028 ----- 1.191 1.045 -0.020 RESID 192 (A): -3.478 0.176 ----- -0.293 -0.050 -0.362 RESID 193 (I): 1.242 0.005 ----- 0.852 1.478 0.398 RESID 194 (L): -1.775 0.229 ----- -1.767 -1.558 0.835 RESID 195 (Q): 2.368 -0.060 ----- 1.023 2.108 -0.455 RESID 196 (N): -0.092 -0.004 ----- -0.469 -0.792 0.208 RESID 197 (Q): 1.422 -0.159 ----- 0.925 -0.494 0.329 RESID 198 (G): 1.278 ----- ----- 0.529 ----- -0.151 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 182 Average Difference: 0.308 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 193 Average Difference: -0.037 +/- 0.382 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: 1.296 ppm Count: 195 Average Difference: -0.084 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 178 Average Difference: -0.081 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.859 ppm Count: 184 Average Difference: -0.211 +/- 0.835 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.574 -0.200 RESID 2 (E): CA 56.348 56.348 56.187 0.161 RESID 2 (E): CB 30.453 30.453 30.022 0.431 RESID 3 (A): N 125.932 125.932 127.058 -1.126 RESID 3 (A): HA 4.350 4.350 4.420 -0.070 RESID 3 (A): CA 52.407 52.407 51.710 0.697 RESID 3 (A): CB 19.580 19.580 20.026 -0.446 RESID 3 (A): H 8.526 8.526 8.266 0.260 RESID 4 (S): N 116.729 116.729 115.141 1.588 RESID 4 (S): HA 4.766 4.766 4.309 0.457 RESID 4 (S): CA 56.283 56.283 58.181 -1.899 RESID 4 (S): CB 63.278 63.278 62.321 0.957 RESID 4 (S): H 8.397 8.397 8.398 -0.001 RESID 5 (P): HA 4.446 4.446 4.347 0.099 RESID 5 (P): CA 63.306 63.306 63.753 -0.447 RESID 5 (P): CB 32.097 32.097 31.955 0.142 RESID 6 (A): N 124.236 124.236 122.323 1.913 RESID 6 (A): HA 4.333 4.333 4.113 0.220 RESID 6 (A): CA 52.563 52.563 52.635 -0.072 RESID 6 (A): CB 19.334 19.334 18.353 0.981 RESID 6 (A): H 8.411 8.411 8.133 0.278 RESID 7 (S): N 114.497 114.497 115.968 -1.471 RESID 7 (S): HA 4.475 4.475 4.659 -0.184 RESID 7 (S): CA 58.258 58.258 57.863 0.395 RESID 7 (S): CB 64.174 64.174 65.235 -1.061 RESID 7 (S): H 8.195 8.195 8.384 -0.189 RESID 8 (G): N 110.497 110.497 109.071 1.426 RESID 8 (G): CA 44.846 44.846 45.169 -0.323 RESID 8 (G): H 8.226 8.226 8.434 -0.208 RESID 9 (P): HA 4.449 4.449 4.672 -0.223 RESID 9 (P): CA 63.434 63.434 62.468 0.966 RESID 9 (P): CB 32.193 32.193 31.140 1.053 RESID 10 (R): N 120.534 120.534 122.800 -2.266 RESID 10 (R): HA 4.341 4.341 4.312 0.029 RESID 10 (R): CA 56.016 56.016 55.639 0.377 RESID 10 (R): CB 30.809 30.809 31.681 -0.872 RESID 10 (R): H 8.469 8.469 8.096 0.373 RESID 11 (H): HA 4.825 4.825 4.915 -0.090 RESID 11 (H): CA 55.461 55.461 54.762 0.699 RESID 11 (H): CB 30.191 30.191 29.659 0.532 RESID 12 (L): N 122.284 122.284 122.582 -0.298 RESID 12 (L): CA 53.609 53.609 52.947 0.663 RESID 12 (L): CB 45.030 45.030 42.922 2.107 RESID 12 (L): H 8.250 8.250 8.359 -0.109 RESID 13 (M): N 121.493 121.493 119.129 2.364 RESID 13 (M): HA 4.038 4.038 4.398 -0.360 RESID 13 (M): CA 54.449 54.449 55.090 -0.641 RESID 13 (M): CB 35.015 35.015 33.163 1.852 RESID 13 (M): H 8.955 8.955 8.006 0.949 RESID 14 (D): N 127.113 127.113 120.416 6.697 RESID 14 (D): HA 4.100 4.100 4.823 -0.723 RESID 14 (D): CA 52.456 52.456 52.468 -0.012 RESID 14 (D): CB 42.510 42.510 40.831 1.679 RESID 14 (D): H 8.514 8.514 8.442 0.072 RESID 15 (P): HA 3.853 3.853 4.246 -0.393 RESID 15 (P): CA 66.654 66.654 66.782 -0.128 RESID 15 (P): CB 31.651 31.651 32.039 -0.388 RESID 16 (H): N 115.776 115.776 117.540 -1.764 RESID 16 (H): HA 4.278 4.278 4.468 -0.190 RESID 16 (H): CA 58.918 58.918 59.449 -0.531 RESID 16 (H): CB 29.208 29.208 29.132 0.076 RESID 16 (H): H 8.591 8.591 8.701 -0.110 RESID 17 (I): N 122.675 122.675 118.314 4.361 RESID 17 (I): HA 3.484 3.484 3.001 0.483 RESID 17 (I): CA 63.226 63.226 64.151 -0.925 RESID 17 (I): CB 36.097 36.097 36.604 -0.507 RESID 17 (I): H 7.558 7.558 7.844 -0.286 RESID 18 (F): N 120.513 120.513 121.520 -1.007 RESID 18 (F): HA 4.003 4.003 4.202 -0.199 RESID 18 (F): CA 62.804 62.804 62.103 0.701 RESID 18 (F): CB 39.640 39.640 39.515 0.125 RESID 18 (F): H 7.831 7.831 8.127 -0.296 RESID 19 (T): N 114.555 114.555 114.187 0.368 RESID 19 (T): HA 3.657 3.657 4.235 -0.578 RESID 19 (T): CA 66.485 66.485 65.673 0.812 RESID 19 (T): CB 68.345 68.345 68.713 -0.367 RESID 19 (T): H 9.036 9.036 8.771 0.265 RESID 20 (S): N 113.030 113.030 117.719 -4.689 RESID 20 (S): HA 4.062 4.062 4.294 -0.232 RESID 20 (S): CA 60.610 60.610 62.635 -2.025 RESID 20 (S): CB 63.843 63.843 63.316 0.527 RESID 20 (S): H 7.809 7.809 8.483 -0.674 RESID 21 (N): N 115.629 115.629 119.781 -4.152 RESID 21 (N): HA 4.411 4.411 4.280 0.131 RESID 21 (N): CA 56.989 56.989 54.849 2.140 RESID 21 (N): CB 41.580 41.580 37.743 3.837 RESID 21 (N): H 7.362 7.362 7.651 -0.289 RESID 22 (F): N 117.773 117.773 113.929 3.844 RESID 22 (F): HA 4.273 4.273 4.556 -0.283 RESID 22 (F): CA 56.460 56.460 56.957 -0.497 RESID 22 (F): CB 37.830 37.830 40.158 -2.328 RESID 22 (F): H 8.296 8.296 7.479 0.817 RESID 23 (N): N 115.026 115.026 121.922 -6.896 RESID 23 (N): HA 4.529 4.529 4.368 0.161 RESID 23 (N): CA 53.642 53.642 53.000 0.642 RESID 23 (N): CB 36.623 36.623 39.067 -2.444 RESID 23 (N): H 6.097 6.097 7.751 -1.654 RESID 24 (N): N 122.900 122.900 124.169 -1.269 RESID 24 (N): HA 4.433 4.433 4.423 0.010 RESID 24 (N): CA 53.273 53.273 53.978 -0.705 RESID 24 (N): CB 37.892 37.892 38.366 -0.474 RESID 24 (N): H 7.083 7.083 8.030 -0.947 RESID 25 (G): N 105.587 105.587 107.295 -1.708 RESID 25 (G): CA 44.865 44.865 45.302 -0.437 RESID 25 (G): H 8.520 8.520 8.521 -0.001 RESID 26 (I): N 120.182 120.182 116.702 3.480 RESID 26 (I): HA 4.174 4.174 4.296 -0.122 RESID 26 (I): CA 60.443 60.443 60.987 -0.544 RESID 26 (I): CB 40.515 40.515 38.287 2.228 RESID 26 (I): H 6.944 6.944 7.805 -0.861 RESID 27 (G): N 111.665 111.665 108.150 3.515 RESID 27 (G): CA 45.319 45.319 45.075 0.244 RESID 27 (G): H 8.457 8.457 9.066 -0.609 RESID 28 (R): N 117.565 117.565 119.266 -1.701 RESID 28 (R): CA 53.565 53.565 54.721 -1.156 RESID 28 (R): H 6.741 6.741 8.028 -1.287 RESID 29 (H): CA 58.003 58.003 56.198 1.805 RESID 29 (H): CB 29.044 29.044 28.993 0.051 RESID 29 (H): H 8.636 8.636 8.656 -0.020 RESID 30 (K): N 119.344 119.344 123.654 -4.310 RESID 30 (K): HA 4.421 4.421 4.346 0.075 RESID 30 (K): CA 56.864 56.864 55.962 0.902 RESID 30 (K): CB 35.191 35.191 33.163 2.028 RESID 30 (K): H 7.870 7.870 7.550 0.320 RESID 31 (T): N 118.233 118.233 115.016 3.217 RESID 31 (T): HA 4.125 4.125 3.795 0.330 RESID 31 (T): CA 63.175 63.175 63.104 0.071 RESID 31 (T): H 8.436 8.436 7.103 1.333 RESID 32 (Y): N 124.026 124.026 122.411 1.615 RESID 32 (Y): HA 4.936 4.936 4.926 0.010 RESID 32 (Y): CA 57.501 57.501 57.288 0.213 RESID 32 (Y): CB 44.404 44.404 42.162 2.242 RESID 32 (Y): H 8.244 8.244 8.785 -0.541 RESID 33 (L): N 125.428 125.428 123.513 1.915 RESID 33 (L): HA 5.079 5.079 5.370 -0.291 RESID 33 (L): CA 54.838 54.838 53.331 1.507 RESID 33 (L): CB 46.984 46.984 45.450 1.534 RESID 33 (L): H 9.232 9.232 8.408 0.824 RESID 34 (C): N 125.975 125.975 124.608 1.367 RESID 34 (C): HA 5.006 5.006 4.983 0.023 RESID 34 (C): CA 57.145 57.145 56.368 0.777 RESID 34 (C): CB 28.302 28.302 29.132 -0.830 RESID 34 (C): H 9.640 9.640 8.895 0.745 RESID 35 (Y): N 121.183 121.183 120.592 0.591 RESID 35 (Y): HA 6.488 6.488 5.731 0.757 RESID 35 (Y): CA 54.782 54.782 55.038 -0.256 RESID 35 (Y): CB 43.090 43.090 40.830 2.260 RESID 35 (Y): H 9.094 9.094 8.629 0.465 RESID 36 (E): N 115.538 115.538 122.835 -7.297 RESID 36 (E): HA 5.435 5.435 4.886 0.549 RESID 36 (E): CA 55.391 55.391 55.005 0.386 RESID 36 (E): CB 34.544 34.544 34.392 0.152 RESID 36 (E): H 8.977 8.977 8.589 0.388 RESID 37 (V): N 121.600 121.600 124.345 -2.745 RESID 37 (V): HA 5.159 5.159 4.464 0.695 RESID 37 (V): CA 62.048 62.048 61.310 0.738 RESID 37 (V): CB 35.070 35.070 33.918 1.152 RESID 37 (V): H 9.271 9.271 9.103 0.168 RESID 38 (E): N 125.227 125.227 127.844 -2.617 RESID 38 (E): HA 5.218 5.218 5.080 0.138 RESID 38 (E): CA 54.252 54.252 54.920 -0.668 RESID 38 (E): CB 34.927 34.927 33.633 1.294 RESID 38 (E): H 9.114 9.114 8.831 0.283 RESID 39 (R): N 124.872 124.872 126.271 -1.399 RESID 39 (R): HA 5.365 5.365 3.582 1.783 RESID 39 (R): CA 55.247 55.247 55.781 -0.534 RESID 39 (R): CB 32.565 32.565 31.265 1.300 RESID 39 (R): H 9.215 9.215 8.202 1.013 RESID 40 (L): N 126.510 126.510 127.997 -1.487 RESID 40 (L): HA 4.753 4.753 4.661 0.092 RESID 40 (L): CA 54.323 54.323 54.234 0.089 RESID 40 (L): CB 40.843 40.843 43.237 -2.394 RESID 40 (L): H 8.659 8.659 7.741 0.918 RESID 41 (D): N 124.410 124.410 123.853 0.557 RESID 41 (D): HA 4.793 4.793 4.773 0.020 RESID 41 (D): CA 53.218 53.218 53.626 -0.408 RESID 41 (D): CB 41.733 41.733 42.802 -1.069 RESID 41 (D): H 8.575 8.575 8.407 0.168 RESID 42 (N): N 123.319 123.319 123.393 -0.074 RESID 42 (N): HA 4.420 4.420 4.393 0.027 RESID 42 (N): CA 54.173 54.173 53.642 0.531 RESID 42 (N): CB 37.847 37.847 38.488 -0.641 RESID 42 (N): H 9.048 9.048 8.847 0.201 RESID 43 (G): N 106.044 106.044 101.648 4.396 RESID 43 (G): CA 45.394 45.394 45.063 0.331 RESID 43 (G): H 8.548 8.548 8.106 0.442 RESID 44 (T): N 115.893 115.893 120.449 -4.556 RESID 44 (T): HA 4.524 4.524 4.245 0.279 RESID 44 (T): CA 61.285 61.285 63.432 -2.147 RESID 44 (T): CB 70.572 70.572 68.866 1.706 RESID 44 (T): H 7.833 7.833 7.722 0.111 RESID 45 (S): N 119.589 119.589 123.485 -3.896 RESID 45 (S): HA 4.804 4.804 5.052 -0.248 RESID 45 (S): CA 58.080 58.080 57.148 0.932 RESID 45 (S): CB 64.265 64.265 63.896 0.369 RESID 45 (S): H 8.590 8.590 8.710 -0.120 RESID 46 (V): N 125.827 125.827 128.060 -2.233 RESID 46 (V): HA 4.293 4.293 4.289 0.004 RESID 46 (V): CA 61.843 61.843 61.310 0.533 RESID 46 (V): CB 33.517 33.517 32.285 1.232 RESID 46 (V): H 9.034 9.034 8.453 0.581 RESID 47 (K): N 126.528 126.528 128.883 -2.355 RESID 47 (K): HA 4.285 4.285 4.852 -0.567 RESID 47 (K): CA 57.665 57.665 55.926 1.739 RESID 47 (K): CB 32.792 32.792 33.746 -0.954 RESID 47 (K): H 8.738 8.738 8.442 0.296 RESID 48 (M): N 122.645 122.645 124.679 -2.034 RESID 48 (M): HA 5.195 5.195 4.650 0.545 RESID 48 (M): CA 54.747 54.747 55.302 -0.555 RESID 48 (M): CB 32.379 32.379 34.328 -1.949 RESID 48 (M): H 8.334 8.334 8.113 0.221 RESID 49 (D): N 123.713 123.713 120.603 3.110 RESID 49 (D): HA 4.424 4.424 4.528 -0.104 RESID 49 (D): CA 56.610 56.610 55.587 1.023 RESID 49 (D): CB 41.034 41.034 40.670 0.364 RESID 49 (D): H 8.575 8.575 8.668 -0.093 RESID 50 (Q): N 117.540 117.540 120.238 -2.698 RESID 50 (Q): H 9.110 9.110 8.426 0.684 RESID 51 (H): HA 5.151 5.151 4.721 0.430 RESID 51 (H): CA 54.834 54.834 56.936 -2.102 RESID 51 (H): H 8.031 8.031 8.289 -0.258 RESID 52 (R): N 117.888 117.888 120.285 -2.397 RESID 52 (R): HA 5.237 5.237 4.488 0.749 RESID 52 (R): CA 55.055 55.055 55.031 0.024 RESID 52 (R): CB 33.054 33.054 32.391 0.663 RESID 52 (R): H 7.685 7.685 7.415 0.270 RESID 53 (G): N 108.573 108.573 105.030 3.543 RESID 53 (G): CA 45.708 45.708 45.325 0.383 RESID 53 (G): H 7.529 7.529 6.946 0.583 RESID 54 (F): N 113.146 113.146 115.764 -2.618 RESID 54 (F): HA 5.995 5.995 5.592 0.403 RESID 54 (F): CA 55.856 55.856 55.822 0.034 RESID 54 (F): CB 44.363 44.363 41.761 2.602 RESID 54 (F): H 8.287 8.287 8.104 0.183 RESID 55 (L): N 119.389 119.389 119.079 0.310 RESID 55 (L): HA 4.695 4.695 4.241 0.454 RESID 55 (L): CA 53.712 53.712 53.473 0.239 RESID 55 (L): CB 46.628 46.628 45.915 0.713 RESID 55 (L): H 9.452 9.452 8.778 0.674 RESID 56 (H): N 114.176 114.176 115.317 -1.141 RESID 56 (H): HA 5.439 5.439 5.006 0.433 RESID 56 (H): CA 53.465 53.465 52.431 1.034 RESID 56 (H): CB 31.467 31.467 32.049 -0.582 RESID 56 (H): H 7.709 7.709 8.041 -0.332 RESID 57 (N): N 116.522 116.522 119.295 -2.773 RESID 57 (N): HA 4.415 4.415 4.599 -0.184 RESID 57 (N): CA 54.184 54.184 53.111 1.073 RESID 57 (N): CB 38.662 38.662 39.846 -1.183 RESID 57 (N): H 8.684 8.684 7.917 0.767 RESID 58 (Q): N 122.850 122.850 121.027 1.823 RESID 58 (Q): HA 4.389 4.389 3.734 0.655 RESID 58 (Q): CA 54.853 54.853 56.773 -1.920 RESID 58 (Q): CB 30.382 30.382 27.570 2.812 RESID 58 (Q): H 9.099 9.099 8.292 0.807 RESID 59 (A): HA 4.300 4.300 4.135 0.165 RESID 59 (A): CA 52.504 52.504 51.677 0.827 RESID 59 (A): CB 19.421 19.421 19.710 -0.290 RESID 60 (K): N 119.998 119.998 117.879 2.119 RESID 60 (K): HA 3.776 3.776 4.137 -0.361 RESID 60 (K): CA 56.301 56.301 57.014 -0.713 RESID 60 (K): CB 32.816 32.816 31.178 1.638 RESID 60 (K): H 8.344 8.344 8.174 0.170 RESID 61 (N): N 119.688 119.688 121.675 -1.987 RESID 61 (N): HA 4.455 4.455 4.895 -0.440 RESID 61 (N): CA 52.904 52.904 52.287 0.617 RESID 61 (N): CB 38.537 38.537 39.816 -1.279 RESID 61 (N): H 8.643 8.643 8.999 -0.356 RESID 62 (L): N 124.761 124.761 125.811 -1.050 RESID 62 (L): HA 3.934 3.934 4.262 -0.328 RESID 62 (L): CA 57.245 57.245 55.325 1.920 RESID 62 (L): CB 40.943 40.943 41.486 -0.543 RESID 62 (L): H 8.873 8.873 8.899 -0.026 RESID 63 (L): N 120.312 120.312 120.941 -0.629 RESID 63 (L): HA 4.199 4.199 3.973 0.226 RESID 63 (L): CA 57.077 57.077 57.516 -0.439 RESID 63 (L): CB 41.257 41.257 42.106 -0.849 RESID 63 (L): H 8.145 8.145 7.678 0.467 RESID 64 (C): N 113.898 113.898 114.470 -0.572 RESID 64 (C): HA 4.171 4.171 4.673 -0.502 RESID 64 (C): CA 57.784 57.784 57.920 -0.136 RESID 64 (C): CB 28.718 28.718 30.082 -1.364 RESID 64 (C): H 7.376 7.376 7.781 -0.405 RESID 65 (G): N 108.894 108.894 110.419 -1.525 RESID 65 (G): CA 45.983 45.983 45.170 0.812 RESID 65 (G): H 7.789 7.789 8.059 -0.270 RESID 66 (F): N 118.711 118.711 118.815 -0.104 RESID 66 (F): HA 3.917 3.917 4.608 -0.691 RESID 66 (F): CA 55.940 55.940 57.510 -1.570 RESID 66 (F): CB 40.268 40.268 39.005 1.264 RESID 66 (F): H 7.699 7.699 7.230 0.469 RESID 67 (Y): N 124.623 124.623 123.556 1.067 RESID 67 (Y): HA 4.300 4.300 4.497 -0.197 RESID 67 (Y): CA 58.764 58.764 55.401 3.363 RESID 67 (Y): CB 38.153 38.153 40.316 -2.163 RESID 67 (Y): H 8.568 8.568 8.315 0.253 RESID 69 (R): N 121.427 121.427 121.812 -0.385 RESID 69 (R): CA 57.057 57.057 54.623 2.434 RESID 69 (R): CB 32.296 32.296 34.205 -1.909 RESID 69 (R): H 8.313 8.313 7.878 0.435 RESID 70 (H): N 128.351 128.351 119.907 8.444 RESID 70 (H): HA 4.782 4.782 4.973 -0.191 RESID 70 (H): CA 56.716 56.716 54.059 2.657 RESID 70 (H): CB 31.776 31.776 30.616 1.160 RESID 70 (H): H 9.182 9.182 7.673 1.509 RESID 71 (A): N 125.649 125.649 125.659 -0.010 RESID 71 (A): HA 3.357 3.357 3.942 -0.585 RESID 71 (A): CA 55.782 55.782 54.763 1.019 RESID 71 (A): CB 18.010 18.010 18.587 -0.577 RESID 71 (A): H 8.968 8.968 8.790 0.178 RESID 72 (E): N 119.941 119.941 118.578 1.363 RESID 72 (E): HA 2.977 2.977 3.843 -0.866 RESID 72 (E): CA 60.956 60.956 59.224 1.732 RESID 72 (E): CB 28.006 28.006 29.412 -1.406 RESID 72 (E): H 12.692 12.692 8.342 4.350 RESID 73 (L): N 114.882 114.882 119.844 -4.962 RESID 73 (L): HA 3.585 3.585 3.909 -0.324 RESID 73 (L): CA 56.661 56.661 58.533 -1.873 RESID 73 (L): CB 39.245 39.245 41.388 -2.143 RESID 73 (L): H 6.637 6.637 8.072 -1.435 RESID 74 (R): N 117.799 117.799 118.183 -0.384 RESID 74 (R): CA 59.042 59.042 58.899 0.143 RESID 74 (R): CB 29.175 29.175 29.988 -0.813 RESID 74 (R): H 7.556 7.556 7.675 -0.119 RESID 75 (F): N 119.783 119.783 119.625 0.158 RESID 75 (F): HA 3.561 3.561 4.176 -0.615 RESID 75 (F): CA 61.674 61.674 59.861 1.813 RESID 75 (F): CB 38.038 38.038 38.882 -0.844 RESID 75 (F): H 8.233 8.233 7.886 0.347 RESID 76 (L): N 119.526 119.526 120.330 -0.804 RESID 76 (L): HA 3.558 3.558 3.591 -0.033 RESID 76 (L): CA 58.039 58.039 57.492 0.547 RESID 76 (L): CB 39.016 39.016 41.424 -2.408 RESID 76 (L): H 7.629 7.629 8.203 -0.574 RESID 77 (D): N 118.215 118.215 119.619 -1.404 RESID 77 (D): HA 4.158 4.158 4.340 -0.182 RESID 77 (D): CA 56.400 56.400 56.422 -0.022 RESID 77 (D): CB 40.368 40.368 41.042 -0.674 RESID 77 (D): H 8.190 8.190 7.614 0.576 RESID 78 (L): N 117.496 117.496 119.167 -1.671 RESID 78 (L): HA 4.290 4.290 4.090 0.200 RESID 78 (L): CA 54.985 54.985 55.194 -0.209 RESID 78 (L): CB 42.401 42.401 42.078 0.323 RESID 78 (L): H 7.252 7.252 7.075 0.177 RESID 79 (V): N 120.915 120.915 121.449 -0.534 RESID 79 (V): HA 3.223 3.223 3.493 -0.270 RESID 79 (V): CA 68.528 68.528 68.898 -0.370 RESID 79 (V): CB 29.120 29.120 29.123 -0.003 RESID 79 (V): H 7.179 7.179 7.041 0.138 RESID 80 (P): HA 3.975 3.975 4.253 -0.278 RESID 80 (P): CA 66.787 66.787 65.765 1.022 RESID 80 (P): CB 29.808 29.808 31.077 -1.269 RESID 81 (S): N 112.727 112.727 112.183 0.544 RESID 81 (S): HA 4.314 4.314 4.273 0.041 RESID 81 (S): CA 60.618 60.618 60.624 -0.006 RESID 81 (S): CB 63.450 63.450 63.465 -0.015 RESID 81 (S): H 7.828 7.828 7.740 0.088 RESID 82 (L): N 120.918 120.918 118.666 2.252 RESID 82 (L): HA 3.874 3.874 4.393 -0.519 RESID 82 (L): CA 55.492 55.492 54.742 0.750 RESID 82 (L): CB 40.211 40.211 43.483 -3.272 RESID 82 (L): H 7.912 7.912 7.752 0.160 RESID 83 (Q): N 111.397 111.397 118.539 -7.142 RESID 83 (Q): HA 3.808 3.808 3.975 -0.167 RESID 83 (Q): CA 56.166 56.166 56.256 -0.090 RESID 83 (Q): CB 26.668 26.668 27.135 -0.467 RESID 83 (Q): H 7.458 7.458 7.584 -0.126 RESID 84 (L): N 118.520 118.520 121.761 -3.241 RESID 84 (L): HA 3.719 3.719 4.082 -0.363 RESID 84 (L): CA 54.742 54.742 56.394 -1.652 RESID 84 (L): CB 39.245 39.245 42.513 -3.268 RESID 84 (L): H 8.736 8.736 8.143 0.593 RESID 85 (D): N 126.187 126.187 121.838 4.349 RESID 85 (D): HA 4.883 4.883 4.976 -0.093 RESID 85 (D): CA 51.346 51.346 52.272 -0.925 RESID 85 (D): CB 42.948 42.948 41.325 1.623 RESID 85 (D): H 8.415 8.415 8.409 0.006 RESID 86 (P): HA 3.928 3.928 3.535 0.393 RESID 86 (P): CA 63.638 63.638 63.822 -0.184 RESID 86 (P): CB 31.286 31.286 31.422 -0.136 RESID 87 (A): N 121.030 121.030 117.788 3.242 RESID 87 (A): HA 4.418 4.418 4.123 0.295 RESID 87 (A): CA 52.172 52.172 53.456 -1.284 RESID 87 (A): CB 19.348 19.348 18.907 0.441 RESID 87 (A): H 8.504 8.504 7.811 0.693 RESID 88 (Q): N 119.601 119.601 113.595 6.006 RESID 88 (Q): HA 4.522 4.522 4.527 -0.005 RESID 88 (Q): CA 53.434 53.434 54.467 -1.033 RESID 88 (Q): CB 30.049 30.049 33.276 -3.227 RESID 88 (Q): H 8.125 8.125 7.557 0.568 RESID 89 (I): N 118.195 118.195 118.417 -0.222 RESID 89 (I): HA 4.969 4.969 4.959 0.010 RESID 89 (I): CA 59.541 59.541 58.880 0.661 RESID 89 (I): CB 39.252 39.252 38.236 1.016 RESID 89 (I): H 8.099 8.099 8.566 -0.467 RESID 90 (Y): N 122.421 122.421 124.100 -1.679 RESID 90 (Y): HA 5.361 5.361 4.969 0.392 RESID 90 (Y): CA 56.040 56.040 57.519 -1.479 RESID 90 (Y): CB 42.826 42.826 44.028 -1.202 RESID 90 (Y): H 8.892 8.892 8.316 0.576 RESID 91 (R): N 121.043 121.043 120.812 0.231 RESID 91 (R): HA 5.243 5.243 4.951 0.292 RESID 91 (R): CA 54.535 54.535 55.747 -1.212 RESID 91 (R): CB 33.132 33.132 34.287 -1.155 RESID 91 (R): H 9.327 9.327 8.975 0.352 RESID 92 (V): N 132.287 132.287 124.869 7.418 RESID 92 (V): HA 4.924 4.924 5.544 -0.620 RESID 92 (V): CA 60.905 60.905 59.329 1.576 RESID 92 (V): CB 32.853 32.853 33.287 -0.434 RESID 92 (V): H 9.668 9.668 8.374 1.294 RESID 93 (T): N 124.468 124.468 122.207 2.261 RESID 93 (T): HA 5.264 5.264 4.779 0.485 RESID 93 (T): CA 61.616 61.616 62.694 -1.078 RESID 93 (T): CB 70.082 70.082 70.588 -0.506 RESID 93 (T): H 9.381 9.381 8.722 0.659 RESID 94 (W): N 124.491 124.491 128.443 -3.952 RESID 94 (W): HA 5.666 5.666 5.329 0.337 RESID 94 (W): CA 52.205 52.205 54.706 -2.501 RESID 94 (W): CB 33.668 33.668 31.154 2.514 RESID 94 (W): H 9.071 9.071 8.614 0.457 RESID 95 (F): N 122.179 122.179 123.025 -0.846 RESID 95 (F): HA 5.670 5.670 5.020 0.650 RESID 95 (F): CA 56.774 56.774 57.225 -0.451 RESID 95 (F): CB 39.449 39.449 40.408 -0.959 RESID 95 (F): H 9.578 9.578 9.104 0.474 RESID 96 (I): N 125.072 125.072 122.054 3.018 RESID 96 (I): HA 5.973 5.973 5.327 0.646 RESID 96 (I): CA 58.427 58.427 59.680 -1.253 RESID 96 (I): CB 45.073 45.073 40.694 4.379 RESID 96 (I): H 9.816 9.816 8.694 1.122 RESID 97 (S): N 124.020 124.020 118.425 5.595 RESID 97 (S): HA 3.623 3.623 4.919 -1.296 RESID 97 (S): CA 61.750 61.750 60.291 1.459 RESID 97 (S): CB 63.711 63.711 64.011 -0.300 RESID 97 (S): H 9.156 9.156 8.501 0.655 RESID 98 (W): N 114.829 114.829 122.217 -7.388 RESID 98 (W): HA 5.339 5.339 5.177 0.162 RESID 98 (W): CA 54.671 54.671 57.159 -2.488 RESID 98 (W): CB 34.751 34.751 31.214 3.537 RESID 98 (W): H 6.619 6.619 7.854 -1.235 RESID 99 (S): N 115.444 115.444 119.411 -3.967 RESID 99 (S): CA 58.045 58.045 57.936 0.109 RESID 99 (S): CB 61.927 61.927 63.722 -1.795 RESID 99 (S): H 8.590 8.590 8.432 0.158 RESID 100 (P): CA 61.925 61.925 63.560 -1.635 RESID 100 (P): CB 34.796 34.796 32.231 2.565 RESID 101 (C): N 121.768 121.768 116.893 4.875 RESID 101 (C): CA 58.659 58.659 56.973 1.686 RESID 101 (C): CB 30.189 30.189 28.751 1.438 RESID 101 (C): H 8.686 8.686 8.038 0.648 RESID 102 (F): N 115.031 115.031 123.779 -8.748 RESID 102 (F): CA 58.960 58.960 57.767 1.193 RESID 102 (F): CB 40.157 40.157 38.959 1.198 RESID 102 (F): H 9.318 9.318 8.612 0.706 RESID 103 (S): N 119.552 119.552 122.752 -3.200 RESID 103 (S): HA 3.713 3.713 4.157 -0.444 RESID 103 (S): CA 63.368 63.368 61.036 2.332 RESID 103 (S): CB 60.539 60.539 63.180 -2.641 RESID 103 (S): H 10.858 10.858 9.006 1.852 RESID 104 (W): N 117.909 117.909 122.083 -4.174 RESID 104 (W): HA 3.776 3.776 4.708 -0.932 RESID 104 (W): CA 59.214 59.214 58.105 1.109 RESID 104 (W): CB 27.886 27.886 29.233 -1.347 RESID 104 (W): H 7.880 7.880 8.236 -0.356 RESID 105 (G): N 106.359 106.359 107.801 -1.442 RESID 105 (G): CA 46.081 46.081 47.430 -1.349 RESID 105 (G): H 7.468 7.468 8.983 -1.515 RESID 106 (C): N 120.359 120.359 121.073 -0.714 RESID 106 (C): HA 3.859 3.859 4.635 -0.776 RESID 106 (C): CA 67.102 67.102 61.589 5.513 RESID 106 (C): CB 28.718 28.718 26.247 2.471 RESID 106 (C): H 7.366 7.366 7.958 -0.592 RESID 107 (A): N 119.725 119.725 124.395 -4.670 RESID 107 (A): HA 3.865 3.865 4.023 -0.158 RESID 107 (A): CA 56.934 56.934 55.320 1.614 RESID 107 (A): CB 18.443 18.443 18.126 0.317 RESID 107 (A): H 8.719 8.719 8.773 -0.054 RESID 108 (G): N 103.829 103.829 107.364 -3.535 RESID 108 (G): CA 46.894 46.894 47.156 -0.262 RESID 108 (G): H 8.555 8.555 8.022 0.533 RESID 109 (E): N 123.162 123.162 122.391 0.771 RESID 109 (E): HA 4.266 4.266 4.119 0.147 RESID 109 (E): CA 59.292 59.292 59.290 0.002 RESID 109 (E): CB 30.382 30.382 29.576 0.805 RESID 109 (E): H 8.023 8.023 7.749 0.274 RESID 110 (V): N 121.866 121.866 119.400 2.466 RESID 110 (V): HA 3.699 3.699 3.699 -0.000 RESID 110 (V): CA 67.043 67.043 66.470 0.573 RESID 110 (V): CB 31.006 31.006 31.445 -0.439 RESID 110 (V): H 8.942 8.942 8.442 0.500 RESID 111 (R): N 120.587 120.587 120.442 0.145 RESID 111 (R): HA 3.786 3.786 3.837 -0.051 RESID 111 (R): CA 60.081 60.081 59.750 0.331 RESID 111 (R): CB 29.175 29.175 30.001 -0.826 RESID 111 (R): H 8.653 8.653 8.418 0.235 RESID 112 (A): N 120.687 120.687 121.393 -0.706 RESID 112 (A): HA 4.134 4.134 4.044 0.090 RESID 112 (A): CA 55.418 55.418 55.135 0.283 RESID 112 (A): CB 17.991 17.991 17.912 0.079 RESID 112 (A): H 7.875 7.875 8.115 -0.240 RESID 113 (F): N 118.950 118.950 119.223 -0.273 RESID 113 (F): HA 4.337 4.337 4.162 0.175 RESID 113 (F): CA 61.376 61.376 61.006 0.370 RESID 113 (F): CB 39.387 39.387 39.002 0.385 RESID 113 (F): H 8.139 8.139 7.428 0.711 RESID 114 (L): N 120.595 120.595 118.571 2.024 RESID 114 (L): HA 3.800 3.800 3.845 -0.045 RESID 114 (L): CA 57.133 57.133 57.504 -0.371 RESID 114 (L): CB 40.909 40.909 41.206 -0.297 RESID 114 (L): H 8.639 8.639 8.351 0.288 RESID 115 (Q): N 117.666 117.666 117.488 0.178 RESID 115 (Q): HA 4.023 4.023 4.126 -0.103 RESID 115 (Q): CA 58.386 58.386 58.449 -0.063 RESID 115 (Q): CB 28.538 28.538 28.905 -0.367 RESID 115 (Q): H 8.167 8.167 8.448 -0.281 RESID 116 (E): N 115.380 115.380 116.267 -0.887 RESID 116 (E): HA 4.322 4.322 4.408 -0.086 RESID 116 (E): CA 57.062 57.062 55.716 1.346 RESID 116 (E): CB 30.715 30.715 29.930 0.785 RESID 116 (E): H 7.448 7.448 7.558 -0.110 RESID 117 (N): N 119.831 119.831 117.755 2.076 RESID 117 (N): HA 5.065 5.065 4.820 0.245 RESID 117 (N): CA 52.185 52.185 53.556 -1.371 RESID 117 (N): CB 38.246 38.246 39.506 -1.260 RESID 117 (N): H 7.632 7.632 7.613 0.019 RESID 118 (T): N 111.041 111.041 115.974 -4.933 RESID 118 (T): HA 4.317 4.317 3.907 0.410 RESID 118 (T): CA 64.081 64.081 64.779 -0.698 RESID 118 (T): CB 68.767 68.767 68.767 0.000 RESID 118 (T): H 8.054 8.054 7.681 0.373 RESID 119 (H): N 120.403 120.403 114.470 5.933 RESID 119 (H): HA 4.289 4.289 4.575 -0.286 RESID 119 (H): CA 56.601 56.601 54.993 1.608 RESID 119 (H): CB 30.320 30.320 28.867 1.452 RESID 119 (H): H 9.248 9.248 8.058 1.190 RESID 120 (V): N 120.001 120.001 113.718 6.283 RESID 120 (V): HA 4.526 4.526 4.854 -0.328 RESID 120 (V): CA 61.890 61.890 59.719 2.171 RESID 120 (V): CB 32.995 32.995 34.150 -1.155 RESID 120 (V): H 7.379 7.379 7.304 0.075 RESID 121 (R): N 125.312 125.312 126.387 -1.075 RESID 121 (R): HA 4.810 4.810 4.487 0.323 RESID 121 (R): CA 53.067 53.067 55.154 -2.087 RESID 121 (R): CB 30.580 30.580 31.548 -0.968 RESID 121 (R): H 8.775 8.775 8.198 0.577 RESID 122 (L): N 125.483 125.483 127.878 -2.395 RESID 122 (L): HA 5.160 5.160 5.250 -0.090 RESID 122 (L): CA 53.301 53.301 53.017 0.284 RESID 122 (L): CB 46.672 46.672 44.455 2.217 RESID 122 (L): H 9.345 9.345 8.511 0.834 RESID 123 (R): N 127.748 127.748 125.409 2.339 RESID 123 (R): HA 4.736 4.736 5.038 -0.302 RESID 123 (R): CA 54.167 54.167 53.393 0.774 RESID 123 (R): CB 32.812 32.812 32.653 0.159 RESID 123 (R): H 9.053 9.053 8.093 0.960 RESID 124 (I): N 123.665 123.665 119.057 4.608 RESID 124 (I): HA 4.442 4.442 4.389 0.053 RESID 124 (I): CA 60.759 60.759 60.104 0.655 RESID 124 (I): CB 41.893 41.893 42.512 -0.619 RESID 124 (I): H 9.019 9.019 8.246 0.773 RESID 125 (F): N 126.320 126.320 125.066 1.254 RESID 125 (F): HA 5.165 5.165 5.451 -0.286 RESID 125 (F): CA 55.914 55.914 55.551 0.363 RESID 125 (F): CB 40.819 40.819 40.274 0.545 RESID 125 (F): H 9.359 9.359 8.211 1.148 RESID 126 (A): N 124.526 124.526 127.602 -3.076 RESID 126 (A): HA 5.816 5.816 4.990 0.826 RESID 126 (A): CA 48.870 48.870 51.044 -2.174 RESID 126 (A): CB 20.334 20.334 19.258 1.076 RESID 126 (A): H 9.091 9.091 8.430 0.661 RESID 127 (A): N 126.272 126.272 130.266 -3.994 RESID 127 (A): HA 4.751 4.751 4.504 0.247 RESID 127 (A): CA 55.468 55.468 53.953 1.515 RESID 127 (A): CB 19.605 19.605 19.975 -0.370 RESID 127 (A): H 9.049 9.049 9.149 -0.100 RESID 128 (R): N 108.570 108.570 117.222 -8.652 RESID 128 (R): CA 54.414 54.414 54.024 0.390 RESID 128 (R): CB 37.206 37.206 33.518 3.688 RESID 128 (R): H 6.741 6.741 8.202 -1.461 RESID 129 (I): N 121.285 121.285 120.256 1.029 RESID 129 (I): HA 4.291 4.291 4.267 0.024 RESID 129 (I): CA 60.867 60.867 60.216 0.651 RESID 129 (I): CB 38.829 38.829 39.686 -0.857 RESID 129 (I): H 8.340 8.340 8.019 0.321 RESID 130 (Y): N 130.143 130.143 123.992 6.151 RESID 130 (Y): HA 5.335 5.335 4.323 1.012 RESID 130 (Y): CA 56.926 56.926 57.859 -0.934 RESID 130 (Y): CB 38.163 38.163 39.806 -1.643 RESID 130 (Y): H 8.870 8.870 8.152 0.718 RESID 131 (D): N 123.662 123.662 117.038 6.624 RESID 131 (D): HA 3.667 3.667 4.483 -0.816 RESID 131 (D): CA 54.713 54.713 54.292 0.421 RESID 131 (D): CB 38.901 38.901 41.208 -2.307 RESID 131 (D): H 8.123 8.123 8.584 -0.461 RESID 132 (Y): N 116.852 116.852 120.320 -3.468 RESID 132 (Y): HA 3.915 3.915 4.949 -1.034 RESID 132 (Y): CA 59.468 59.468 59.280 0.188 RESID 132 (Y): CB 39.037 39.037 39.447 -0.410 RESID 132 (Y): H 6.448 6.448 8.375 -1.927 RESID 133 (D): N 116.930 116.930 120.244 -3.314 RESID 133 (D): CA 50.165 50.165 52.173 -2.009 RESID 133 (D): CB 42.782 42.782 41.090 1.692 RESID 133 (D): H 7.005 7.005 8.293 -1.288 RESID 134 (P): HA 4.103 4.103 4.438 -0.335 RESID 134 (P): CA 63.701 63.701 64.400 -0.699 RESID 134 (P): CB 32.090 32.090 31.855 0.235 RESID 135 (L): N 120.252 120.252 118.535 1.717 RESID 135 (L): HA 4.698 4.698 4.180 0.518 RESID 135 (L): CA 54.381 54.381 55.498 -1.117 RESID 135 (L): CB 39.744 39.744 40.697 -0.953 RESID 135 (L): H 8.456 8.456 7.784 0.672 RESID 136 (Y): N 117.432 117.432 119.047 -1.615 RESID 136 (Y): HA 4.061 4.061 4.016 0.045 RESID 136 (Y): CA 61.058 61.058 60.653 0.405 RESID 136 (Y): CB 37.580 37.580 36.935 0.645 RESID 136 (Y): H 8.028 8.028 8.643 -0.615 RESID 137 (K): N 122.000 122.000 116.788 5.212 RESID 137 (K): CA 60.299 60.299 58.559 1.740 RESID 137 (K): CB 30.798 30.798 31.044 -0.246 RESID 137 (K): H 7.503 7.503 6.457 1.046 RESID 138 (E): N 121.833 121.833 120.831 1.002 RESID 138 (E): CA 59.841 59.841 59.227 0.614 RESID 138 (E): CB 27.469 27.469 29.475 -2.006 RESID 138 (E): H 8.752 8.752 7.817 0.935 RESID 139 (A): N 119.592 119.592 122.271 -2.679 RESID 139 (A): HA 3.846 3.846 4.001 -0.155 RESID 139 (A): CA 55.140 55.140 55.267 -0.127 RESID 139 (A): CB 20.255 20.255 18.482 1.773 RESID 139 (A): H 7.682 7.682 7.999 -0.317 RESID 140 (L): N 116.268 116.268 119.289 -3.021 RESID 140 (L): CA 58.193 58.193 58.390 -0.197 RESID 140 (L): CB 41.095 41.095 41.663 -0.568 RESID 140 (L): H 7.175 7.175 7.650 -0.475 RESID 141 (Q): N 117.550 117.550 117.541 0.009 RESID 141 (Q): HA 3.719 3.719 3.874 -0.155 RESID 141 (Q): CA 59.051 59.051 58.809 0.242 RESID 141 (Q): CB 27.594 27.594 28.646 -1.052 RESID 141 (Q): H 8.322 8.322 7.572 0.750 RESID 142 (M): N 118.520 118.520 119.619 -1.099 RESID 142 (M): HA 4.135 4.135 3.996 0.139 RESID 142 (M): CA 59.051 59.051 58.875 0.176 RESID 142 (M): CB 33.170 33.170 32.337 0.833 RESID 142 (M): H 8.241 8.241 8.238 0.003 RESID 143 (L): N 118.659 118.659 118.820 -0.161 RESID 143 (L): HA 4.292 4.292 4.036 0.256 RESID 143 (L): CA 58.115 58.115 57.592 0.523 RESID 143 (L): CB 41.377 41.377 41.727 -0.350 RESID 143 (L): H 7.932 7.932 7.804 0.128 RESID 144 (R): N 121.294 121.294 119.234 2.060 RESID 144 (R): HA 4.426 4.426 3.919 0.507 RESID 144 (R): CA 58.989 58.989 59.025 -0.036 RESID 144 (R): CB 28.108 28.108 29.419 -1.311 RESID 144 (R): H 7.968 7.968 7.618 0.350 RESID 145 (D): N 122.553 122.553 117.717 4.836 RESID 145 (D): HA 4.429 4.429 4.582 -0.153 RESID 145 (D): CA 56.578 56.578 55.872 0.706 RESID 145 (D): CB 39.590 39.590 40.924 -1.334 RESID 145 (D): H 8.868 8.868 7.727 1.141 RESID 146 (A): N 120.102 120.102 120.811 -0.709 RESID 146 (A): HA 4.418 4.418 4.314 0.104 RESID 146 (A): CA 52.034 52.034 52.953 -0.919 RESID 146 (A): CB 19.295 19.295 19.595 -0.300 RESID 146 (A): H 7.737 7.737 7.918 -0.181 RESID 147 (G): N 105.039 105.039 104.473 0.566 RESID 147 (G): CA 44.864 44.864 44.753 0.111 RESID 147 (G): H 7.966 7.966 7.994 -0.028 RESID 148 (A): N 124.181 124.181 122.682 1.499 RESID 148 (A): HA 4.689 4.689 4.129 0.560 RESID 148 (A): CA 51.459 51.459 52.258 -0.799 RESID 148 (A): CB 18.479 18.479 19.987 -1.508 RESID 148 (A): H 8.051 8.051 7.340 0.711 RESID 149 (Q): N 122.185 122.185 117.675 4.510 RESID 149 (Q): HA 4.439 4.439 4.670 -0.231 RESID 149 (Q): CA 54.955 54.955 54.984 -0.029 RESID 149 (Q): CB 29.421 29.421 32.361 -2.940 RESID 149 (Q): H 7.953 7.953 7.834 0.119 RESID 150 (V): N 127.399 127.399 120.502 6.897 RESID 150 (V): HA 4.752 4.752 4.705 0.047 RESID 150 (V): CA 61.439 61.439 60.698 0.741 RESID 150 (V): CB 33.178 33.178 33.445 -0.267 RESID 150 (V): H 8.658 8.658 8.444 0.214 RESID 151 (S): N 120.616 120.616 120.222 0.394 RESID 151 (S): HA 5.179 5.179 4.835 0.344 RESID 151 (S): CA 56.981 56.981 57.921 -0.940 RESID 151 (S): CB 66.538 66.538 67.317 -0.779 RESID 151 (S): H 8.737 8.737 8.366 0.371 RESID 152 (I): N 123.180 123.180 123.045 0.135 RESID 152 (I): HA 5.147 5.147 4.417 0.730 RESID 152 (I): CA 56.518 56.518 60.588 -4.070 RESID 152 (I): CB 37.080 37.080 39.555 -2.475 RESID 152 (I): H 8.672 8.672 8.514 0.158 RESID 153 (M): N 123.477 123.477 129.659 -6.182 RESID 153 (M): HA 3.886 3.886 4.513 -0.627 RESID 153 (M): CA 59.053 59.053 57.171 1.882 RESID 153 (M): CB 34.793 34.793 33.486 1.307 RESID 153 (M): H 8.314 8.314 8.093 0.221 RESID 154 (T): N 117.621 117.621 119.288 -1.667 RESID 154 (T): HA 4.951 4.951 4.708 0.243 RESID 154 (T): CA 60.436 60.436 60.799 -0.363 RESID 154 (T): CB 72.370 72.370 71.205 1.165 RESID 154 (T): H 9.630 9.630 7.940 1.690 RESID 155 (Y): N 121.751 121.751 124.056 -2.305 RESID 155 (Y): HA 4.099 4.099 4.221 -0.122 RESID 155 (Y): CA 64.439 64.439 62.608 1.831 RESID 155 (Y): CB 39.286 39.286 38.542 0.744 RESID 155 (Y): H 9.769 9.769 8.948 0.821 RESID 156 (D): N 115.555 115.555 118.347 -2.792 RESID 156 (D): HA 4.108 4.108 3.992 0.116 RESID 156 (D): CA 58.260 58.260 57.780 0.480 RESID 156 (D): CB 40.618 40.618 40.413 0.204 RESID 156 (D): H 8.230 8.230 8.332 -0.102 RESID 157 (E): N 117.678 117.678 120.180 -2.502 RESID 157 (E): HA 3.870 3.870 4.067 -0.197 RESID 157 (E): CA 60.507 60.507 59.395 1.112 RESID 157 (E): CB 31.048 31.048 29.104 1.944 RESID 157 (E): H 7.470 7.470 8.447 -0.977 RESID 158 (F): N 119.869 119.869 118.900 0.969 RESID 158 (F): HA 3.829 3.829 4.052 -0.223 RESID 158 (F): CA 62.776 62.776 61.650 1.126 RESID 158 (F): CB 39.907 39.907 38.840 1.067 RESID 158 (F): H 8.077 8.077 7.943 0.134 RESID 159 (K): N 118.859 118.859 119.744 -0.885 RESID 159 (K): HA 3.917 3.917 3.865 0.052 RESID 159 (K): CA 59.231 59.231 59.784 -0.553 RESID 159 (K): CB 31.963 31.963 32.132 -0.169 RESID 159 (K): H 8.273 8.273 7.727 0.546 RESID 160 (H): N 115.889 115.889 118.740 -2.851 RESID 160 (H): HA 4.159 4.159 4.268 -0.109 RESID 160 (H): CA 59.981 59.981 59.043 0.938 RESID 160 (H): CB 27.930 27.930 29.492 -1.562 RESID 160 (H): H 7.695 7.695 7.723 -0.028 RESID 161 (C): N 118.188 118.188 118.286 -0.098 RESID 161 (C): HA 3.789 3.789 3.208 0.581 RESID 161 (C): CA 63.794 63.794 62.413 1.381 RESID 161 (C): CB 27.886 27.886 26.310 1.576 RESID 161 (C): H 7.885 7.885 7.824 0.061 RESID 162 (W): N 122.741 122.741 121.786 0.955 RESID 162 (W): HA 3.764 3.764 3.517 0.247 RESID 162 (W): CA 59.717 59.717 59.498 0.219 RESID 162 (W): CB 28.593 28.593 28.902 -0.309 RESID 162 (W): H 8.040 8.040 7.694 0.346 RESID 163 (D): N 113.796 113.796 118.086 -4.290 RESID 163 (D): HA 4.126 4.126 3.435 0.691 RESID 163 (D): CA 56.929 56.929 55.489 1.440 RESID 163 (D): CB 40.535 40.535 40.119 0.416 RESID 163 (D): H 8.319 8.319 7.771 0.548 RESID 164 (T): N 112.008 112.008 112.356 -0.348 RESID 164 (T): HA 3.803 3.803 3.954 -0.151 RESID 164 (T): CA 65.164 65.164 64.396 0.768 RESID 164 (T): CB 70.171 70.171 69.325 0.846 RESID 164 (T): H 7.494 7.494 7.346 0.148 RESID 165 (F): N 115.079 115.079 117.861 -2.782 RESID 165 (F): HA 4.535 4.535 4.502 0.033 RESID 165 (F): CA 57.969 57.969 57.654 0.315 RESID 165 (F): CB 40.368 40.368 40.316 0.052 RESID 165 (F): H 8.235 8.235 7.267 0.968 RESID 166 (V): N 118.432 118.432 118.631 -0.199 RESID 166 (V): HA 4.025 4.025 4.333 -0.308 RESID 166 (V): CA 61.001 61.001 60.691 0.309 RESID 166 (V): CB 31.355 31.355 34.929 -3.574 RESID 166 (V): H 6.838 6.838 6.974 -0.136 RESID 167 (D): N 126.263 126.263 129.036 -2.773 RESID 167 (D): HA 3.848 3.848 4.562 -0.714 RESID 167 (D): CA 51.630 51.630 54.071 -2.441 RESID 167 (D): CB 38.080 38.080 39.569 -1.489 RESID 167 (D): H 8.498 8.498 8.455 0.043 RESID 168 (H): N 119.890 119.890 116.728 3.162 RESID 168 (H): HA 4.346 4.346 4.225 0.121 RESID 168 (H): CA 56.575 56.575 57.558 -0.983 RESID 168 (H): CB 32.462 32.462 29.549 2.913 RESID 168 (H): H 6.977 6.977 7.749 -0.772 RESID 169 (Q): N 119.254 119.254 114.905 4.349 RESID 169 (Q): HA 3.723 3.723 3.958 -0.235 RESID 169 (Q): CA 56.770 56.770 56.437 0.333 RESID 169 (Q): CB 26.521 26.521 27.196 -0.675 RESID 169 (Q): H 9.126 9.126 8.479 0.647 RESID 170 (G): N 111.911 111.911 101.423 10.488 RESID 170 (G): CA 44.824 44.824 44.079 0.745 RESID 170 (G): H 11.556 11.556 5.938 5.618 RESID 171 (C): N 123.390 123.390 120.230 3.160 RESID 171 (C): HA 4.716 4.716 4.915 -0.199 RESID 171 (C): CA 57.785 57.785 56.054 1.730 RESID 171 (C): CB 27.904 27.904 28.412 -0.508 RESID 171 (C): H 8.044 8.044 7.299 0.745 RESID 172 (P): HA 4.618 4.618 4.596 0.022 RESID 172 (P): CA 61.858 61.858 63.304 -1.446 RESID 172 (P): CB 32.529 32.529 32.070 0.459 RESID 173 (F): N 121.101 121.101 122.807 -1.706 RESID 173 (F): HA 2.656 2.656 4.179 -1.523 RESID 173 (F): CA 57.541 57.541 56.307 1.234 RESID 173 (F): CB 38.746 38.746 38.675 0.071 RESID 173 (F): H 8.842 8.842 7.896 0.946 RESID 174 (Q): N 129.493 129.493 125.985 3.508 RESID 174 (Q): HA 4.317 4.317 4.118 0.199 RESID 174 (Q): CA 50.795 50.795 52.173 -1.378 RESID 174 (Q): CB 29.097 29.097 27.841 1.256 RESID 174 (Q): H 7.250 7.250 7.951 -0.701 RESID 175 (P): HA 2.914 2.914 3.823 -0.909 RESID 175 (P): CA 62.423 62.423 62.325 0.098 RESID 176 (W): N 118.133 118.133 122.618 -4.485 RESID 176 (W): HA 4.633 4.633 4.909 -0.276 RESID 176 (W): CA 55.162 55.162 54.638 0.524 RESID 176 (W): CB 28.889 28.889 29.714 -0.825 RESID 176 (W): H 5.591 5.591 6.886 -1.295 RESID 177 (D): N 121.814 121.814 119.332 2.482 RESID 177 (D): HA 4.397 4.397 4.545 -0.148 RESID 177 (D): CA 56.172 56.172 54.106 2.066 RESID 177 (D): CB 40.675 40.675 39.408 1.267 RESID 177 (D): H 8.848 8.848 8.487 0.361 RESID 178 (G): N 111.875 111.875 111.552 0.323 RESID 178 (G): CA 45.666 45.666 45.416 0.250 RESID 178 (G): H 8.987 8.987 8.290 0.697 RESID 179 (L): N 121.470 121.470 124.043 -2.573 RESID 179 (L): HA 4.488 4.488 4.066 0.422 RESID 179 (L): CA 60.782 60.782 57.936 2.846 RESID 179 (L): CB 42.229 42.229 41.721 0.508 RESID 179 (L): H 7.148 7.148 8.236 -1.088 RESID 180 (D): N 119.476 119.476 118.811 0.665 RESID 180 (D): HA 4.492 4.492 4.286 0.206 RESID 180 (D): CA 57.939 57.939 58.198 -0.259 RESID 180 (D): CB 40.713 40.713 39.604 1.109 RESID 180 (D): H 8.874 8.874 8.274 0.600 RESID 181 (E): N 122.379 122.379 120.297 2.082 RESID 181 (E): HA 4.012 4.012 3.946 0.066 RESID 181 (E): CA 59.969 59.969 60.047 -0.078 RESID 181 (E): CB 28.926 28.926 29.491 -0.566 RESID 181 (E): H 8.712 8.712 8.320 0.392 RESID 182 (H): N 118.572 118.572 118.168 0.404 RESID 182 (H): HA 4.754 4.754 4.270 0.484 RESID 182 (H): CA 59.029 59.029 59.895 -0.866 RESID 182 (H): CB 28.848 28.848 29.679 -0.831 RESID 182 (H): H 8.854 8.854 8.600 0.254 RESID 183 (S): N 116.329 116.329 114.925 1.404 RESID 183 (S): HA 4.554 4.554 4.191 0.363 RESID 183 (S): CA 63.604 63.604 62.437 1.167 RESID 183 (S): CB 65.216 65.216 63.012 2.204 RESID 183 (S): H 8.665 8.665 8.086 0.579 RESID 184 (Q): N 122.215 122.215 121.443 0.772 RESID 184 (Q): HA 4.247 4.247 4.074 0.173 RESID 184 (Q): CA 58.960 58.960 58.855 0.105 RESID 184 (Q): CB 28.935 28.935 28.536 0.399 RESID 184 (Q): H 8.714 8.714 7.964 0.750 RESID 185 (A): N 124.432 124.432 123.071 1.361 RESID 185 (A): HA 4.284 4.284 4.069 0.215 RESID 185 (A): CA 55.469 55.469 55.089 0.380 RESID 185 (A): CB 18.374 18.374 18.136 0.238 RESID 185 (A): H 8.258 8.258 7.850 0.408 RESID 186 (L): N 119.941 119.941 119.061 0.880 RESID 186 (L): HA 4.212 4.212 3.803 0.409 RESID 186 (L): CA 58.216 58.216 58.476 -0.260 RESID 186 (L): CB 42.764 42.764 41.708 1.056 RESID 186 (L): H 8.953 8.953 8.736 0.217 RESID 187 (S): N 116.987 116.987 114.505 2.482 RESID 187 (S): HA 4.039 4.039 4.095 -0.056 RESID 187 (S): CA 63.302 63.302 62.262 1.040 RESID 187 (S): CB 62.760 62.760 62.932 -0.172 RESID 187 (S): H 8.935 8.935 8.425 0.510 RESID 188 (G): N 110.215 110.215 110.079 0.136 RESID 188 (G): CA 47.154 47.154 47.028 0.126 RESID 188 (G): H 8.228 8.228 8.314 -0.086 RESID 189 (R): N 122.994 122.994 122.391 0.603 RESID 189 (R): HA 4.237 4.237 4.037 0.200 RESID 189 (R): CA 59.559 59.559 59.076 0.483 RESID 189 (R): CB 30.395 30.395 30.249 0.146 RESID 189 (R): H 7.838 7.838 8.066 -0.228 RESID 190 (L): N 119.765 119.765 120.150 -0.385 RESID 190 (L): HA 4.238 4.238 4.030 0.208 RESID 190 (L): CA 58.219 58.219 58.342 -0.122 RESID 190 (L): CB 41.242 41.242 41.953 -0.711 RESID 190 (L): H 8.791 8.791 7.810 0.981 RESID 191 (R): N 118.427 118.427 118.136 0.291 RESID 191 (R): HA 4.043 4.043 3.939 0.104 RESID 191 (R): CA 59.782 59.782 59.479 0.303 RESID 191 (R): CB 30.191 30.191 30.067 0.124 RESID 191 (R): H 8.305 8.305 8.784 -0.479 RESID 192 (A): N 119.414 119.414 122.760 -3.346 RESID 192 (A): HA 4.217 4.217 4.121 0.096 RESID 192 (A): CA 54.716 54.716 54.633 0.083 RESID 192 (A): CB 18.165 18.165 18.512 -0.347 RESID 192 (A): H 7.414 7.414 7.825 -0.411 RESID 193 (I): N 118.949 118.949 118.988 -0.039 RESID 193 (I): HA 3.770 3.770 3.771 -0.001 RESID 193 (I): CA 64.838 64.838 64.488 0.350 RESID 193 (I): CB 39.446 39.446 38.145 1.301 RESID 193 (I): H 7.896 7.896 7.679 0.217 RESID 194 (L): N 116.435 116.435 118.190 -1.755 RESID 194 (L): HA 4.273 4.273 4.091 0.182 RESID 194 (L): CA 55.713 55.713 57.063 -1.350 RESID 194 (L): CB 40.471 40.471 42.377 -1.905 RESID 194 (L): H 8.296 8.296 7.585 0.711 RESID 195 (Q): N 118.580 118.580 117.470 1.110 RESID 195 (Q): HA 4.335 4.335 4.308 0.027 RESID 195 (Q): CA 56.417 56.417 55.957 0.460 RESID 195 (Q): CB 28.598 28.598 27.238 1.359 RESID 195 (Q): H 7.921 7.921 7.582 0.339 RESID 196 (N): N 118.941 118.941 121.100 -2.159 RESID 196 (N): HA 4.702 4.702 4.879 -0.177 RESID 196 (N): CA 53.450 53.450 53.482 -0.032 RESID 196 (N): CB 38.825 38.825 39.233 -0.408 RESID 196 (N): H 8.078 8.078 8.252 -0.174 RESID 197 (Q): N 120.984 120.984 121.097 -0.113 RESID 197 (Q): HA 4.356 4.356 4.399 -0.043 RESID 197 (Q): CA 56.166 56.166 56.243 -0.077 RESID 197 (Q): CB 29.496 29.496 29.621 -0.125 RESID 197 (Q): H 8.526 8.526 8.194 0.332 RESID 198 (G): N 109.565 109.565 109.079 0.486 RESID 198 (G): CA 45.384 45.384 45.308 0.076 RESID 198 (G): H 8.467 8.467 8.651 -0.184 N HA C CA CB H RESID 3 (A): -1.126 -0.070 ----- 0.697 -0.446 0.260 RESID 4 (S): 1.588 0.457 ----- -1.899 0.957 -0.001 RESID 5 (P): ----- 0.099 ----- -0.447 0.142 ----- RESID 6 (A): 1.913 0.220 ----- -0.072 0.981 0.278 RESID 7 (S): -1.471 -0.184 ----- 0.395 -1.061 -0.189 RESID 8 (G): 1.426 ----- ----- -0.323 ----- -0.208 RESID 9 (P): ----- -0.223 ----- 0.966 1.053 ----- RESID 10 (R): -2.266 0.029 ----- 0.377 -0.872 0.373 RESID 11 (H): ----- -0.090 ----- 0.699 0.532 ----- RESID 12 (L): -0.298 ----- ----- 0.663 2.107 -0.109 RESID 13 (M): 2.364 -0.360 ----- -0.641 1.852 0.949 RESID 14 (D): 6.697 -0.723 ----- -0.012 1.679 0.072 RESID 15 (P): ----- -0.393 ----- -0.128 -0.388 ----- RESID 16 (H): -1.764 -0.190 ----- -0.531 0.076 -0.110 RESID 17 (I): 4.361 0.483 ----- -0.925 -0.507 -0.286 RESID 18 (F): -1.007 -0.199 ----- 0.701 0.125 -0.296 RESID 19 (T): 0.368 -0.578 ----- 0.812 -0.367 0.265 RESID 20 (S): -4.689 -0.232 ----- -2.025 0.527 -0.674 RESID 21 (N): -4.152 0.131 ----- 2.140 3.837 -0.289 RESID 22 (F): 3.844 -0.283 ----- -0.497 -2.328 0.817 RESID 23 (N): -6.896 0.161 ----- 0.642 -2.444 -1.654 RESID 24 (N): -1.269 0.010 ----- -0.705 -0.474 -0.947 RESID 25 (G): -1.708 ----- ----- -0.437 ----- -0.001 RESID 26 (I): 3.480 -0.122 ----- -0.544 2.228 -0.861 RESID 27 (G): 3.515 ----- ----- 0.244 ----- -0.609 RESID 28 (R): -1.701 ----- ----- -1.156 ----- -1.287 RESID 29 (H): ----- ----- ----- 1.805 0.051 -0.020 RESID 30 (K): -4.310 0.075 ----- 0.902 2.028 0.320 RESID 31 (T): 3.217 0.330 ----- 0.071 ----- 1.333 RESID 32 (Y): 1.615 0.010 ----- 0.213 2.242 -0.541 RESID 33 (L): 1.915 -0.291 ----- 1.507 1.534 0.824 RESID 34 (C): 1.367 0.023 ----- 0.777 -0.830 0.745 RESID 35 (Y): 0.591 0.757 ----- -0.256 2.260 0.465 RESID 36 (E): -7.297 0.549 ----- 0.386 0.152 0.388 RESID 37 (V): -2.745 0.695 ----- 0.738 1.152 0.168 RESID 38 (E): -2.617 0.138 ----- -0.668 1.294 0.283 RESID 39 (R): -1.399 1.783 ----- -0.534 1.300 1.013 RESID 40 (L): -1.487 0.092 ----- 0.089 -2.394 0.918 RESID 41 (D): 0.557 0.020 ----- -0.408 -1.069 0.168 RESID 42 (N): -0.074 0.027 ----- 0.531 -0.641 0.201 RESID 43 (G): 4.396 ----- ----- 0.331 ----- 0.442 RESID 44 (T): -4.556 0.279 ----- -2.147 1.706 0.111 RESID 45 (S): -3.896 -0.248 ----- 0.932 0.369 -0.120 RESID 46 (V): -2.233 0.004 ----- 0.533 1.232 0.581 RESID 47 (K): -2.355 -0.567 ----- 1.739 -0.954 0.296 RESID 48 (M): -2.034 0.545 ----- -0.555 -1.949 0.221 RESID 49 (D): 3.110 -0.104 ----- 1.023 0.364 -0.093 RESID 50 (Q): -2.698 ----- ----- ----- ----- 0.684 RESID 51 (H): ----- 0.430 ----- -2.102 ----- -0.258 RESID 52 (R): -2.397 0.749 ----- 0.024 0.663 0.270 RESID 53 (G): 3.543 ----- ----- 0.383 ----- 0.583 RESID 54 (F): -2.618 0.403 ----- 0.034 2.602 0.183 RESID 55 (L): 0.310 0.454 ----- 0.239 0.713 0.674 RESID 56 (H): -1.141 0.433 ----- 1.034 -0.582 -0.332 RESID 57 (N): -2.773 -0.184 ----- 1.073 -1.183 0.767 RESID 58 (Q): 1.823 0.655 ----- -1.920 2.812 0.807 RESID 59 (A): ----- 0.165 ----- 0.827 -0.290 ----- RESID 60 (K): 2.119 -0.361 ----- -0.713 1.638 0.170 RESID 61 (N): -1.987 -0.440 ----- 0.617 -1.279 -0.356 RESID 62 (L): -1.050 -0.328 ----- 1.920 -0.543 -0.026 RESID 63 (L): -0.629 0.226 ----- -0.439 -0.849 0.467 RESID 64 (C): -0.572 -0.502 ----- -0.136 -1.364 -0.405 RESID 65 (G): -1.525 ----- ----- 0.812 ----- -0.270 RESID 66 (F): -0.104 -0.691 ----- -1.570 1.264 0.469 RESID 67 (Y): 1.067 -0.197 ----- 3.363 -2.163 0.253 RESID 69 (R): -0.385 ----- ----- 2.434 -1.909 0.435 RESID 70 (H): 8.444 -0.191 ----- 2.657 1.160 1.509 RESID 71 (A): -0.010 -0.585 ----- 1.019 -0.577 0.178 RESID 72 (E): 1.363 -0.866 ----- 1.732 -1.406 4.350 RESID 73 (L): -4.962 -0.324 ----- -1.873 -2.143 -1.435 RESID 74 (R): -0.384 ----- ----- 0.143 -0.813 -0.119 RESID 75 (F): 0.158 -0.615 ----- 1.813 -0.844 0.347 RESID 76 (L): -0.804 -0.033 ----- 0.547 -2.408 -0.574 RESID 77 (D): -1.404 -0.182 ----- -0.022 -0.674 0.576 RESID 78 (L): -1.671 0.200 ----- -0.209 0.323 0.177 RESID 79 (V): -0.534 -0.270 ----- -0.370 -0.003 0.138 RESID 80 (P): ----- -0.278 ----- 1.022 -1.269 ----- RESID 81 (S): 0.544 0.041 ----- -0.006 -0.015 0.088 RESID 82 (L): 2.252 -0.519 ----- 0.750 -3.272 0.160 RESID 83 (Q): -7.142 -0.167 ----- -0.090 -0.467 -0.126 RESID 84 (L): -3.241 -0.363 ----- -1.652 -3.268 0.593 RESID 85 (D): 4.349 -0.093 ----- -0.925 1.623 0.006 RESID 86 (P): ----- 0.393 ----- -0.184 -0.136 ----- RESID 87 (A): 3.242 0.295 ----- -1.284 0.441 0.693 RESID 88 (Q): 6.006 -0.005 ----- -1.033 -3.227 0.568 RESID 89 (I): -0.222 0.010 ----- 0.661 1.016 -0.467 RESID 90 (Y): -1.679 0.392 ----- -1.479 -1.202 0.576 RESID 91 (R): 0.231 0.292 ----- -1.212 -1.155 0.352 RESID 92 (V): 7.418 -0.620 ----- 1.576 -0.434 1.294 RESID 93 (T): 2.261 0.485 ----- -1.078 -0.506 0.659 RESID 94 (W): -3.952 0.337 ----- -2.501 2.514 0.457 RESID 95 (F): -0.846 0.650 ----- -0.451 -0.959 0.474 RESID 96 (I): 3.018 0.646 ----- -1.253 4.379 1.122 RESID 97 (S): 5.595 -1.296 ----- 1.459 -0.300 0.655 RESID 98 (W): -7.388 0.162 ----- -2.488 3.537 -1.235 RESID 99 (S): -3.967 ----- ----- 0.109 -1.795 0.158 RESID 100 (P): ----- ----- ----- -1.635 2.565 ----- RESID 101 (C): 4.875 ----- ----- 1.686 1.438 0.648 RESID 102 (F): -8.748 ----- ----- 1.193 1.198 0.706 RESID 103 (S): -3.200 -0.444 ----- 2.332 -2.641 1.852 RESID 104 (W): -4.174 -0.932 ----- 1.109 -1.347 -0.356 RESID 105 (G): -1.442 ----- ----- -1.349 ----- -1.515 RESID 106 (C): -0.714 -0.776 ----- 5.513 2.471 -0.592 RESID 107 (A): -4.670 -0.158 ----- 1.614 0.317 -0.054 RESID 108 (G): -3.535 ----- ----- -0.262 ----- 0.533 RESID 109 (E): 0.771 0.147 ----- 0.002 0.805 0.274 RESID 110 (V): 2.466 -0.000 ----- 0.573 -0.439 0.500 RESID 111 (R): 0.145 -0.051 ----- 0.331 -0.826 0.235 RESID 112 (A): -0.706 0.090 ----- 0.283 0.079 -0.240 RESID 113 (F): -0.273 0.175 ----- 0.370 0.385 0.711 RESID 114 (L): 2.024 -0.045 ----- -0.371 -0.297 0.288 RESID 115 (Q): 0.178 -0.103 ----- -0.063 -0.367 -0.281 RESID 116 (E): -0.887 -0.086 ----- 1.346 0.785 -0.110 RESID 117 (N): 2.076 0.245 ----- -1.371 -1.260 0.019 RESID 118 (T): -4.933 0.410 ----- -0.698 0.000 0.373 RESID 119 (H): 5.933 -0.286 ----- 1.608 1.452 1.190 RESID 120 (V): 6.283 -0.328 ----- 2.171 -1.155 0.075 RESID 121 (R): -1.075 0.323 ----- -2.087 -0.968 0.577 RESID 122 (L): -2.395 -0.090 ----- 0.284 2.217 0.834 RESID 123 (R): 2.339 -0.302 ----- 0.774 0.159 0.960 RESID 124 (I): 4.608 0.053 ----- 0.655 -0.619 0.773 RESID 125 (F): 1.254 -0.286 ----- 0.363 0.545 1.148 RESID 126 (A): -3.076 0.826 ----- -2.174 1.076 0.661 RESID 127 (A): -3.994 0.247 ----- 1.515 -0.370 -0.100 RESID 128 (R): -8.652 ----- ----- 0.390 3.688 -1.461 RESID 129 (I): 1.029 0.024 ----- 0.651 -0.857 0.321 RESID 130 (Y): 6.151 1.012 ----- -0.934 -1.643 0.718 RESID 131 (D): 6.624 -0.816 ----- 0.421 -2.307 -0.461 RESID 132 (Y): -3.468 -1.034 ----- 0.188 -0.410 -1.927 RESID 133 (D): -3.314 ----- ----- -2.009 1.692 -1.288 RESID 134 (P): ----- -0.335 ----- -0.699 0.235 ----- RESID 135 (L): 1.717 0.518 ----- -1.117 -0.953 0.672 RESID 136 (Y): -1.615 0.045 ----- 0.405 0.645 -0.615 RESID 137 (K): 5.212 ----- ----- 1.740 -0.246 1.046 RESID 138 (E): 1.002 ----- ----- 0.614 -2.006 0.935 RESID 139 (A): -2.679 -0.155 ----- -0.127 1.773 -0.317 RESID 140 (L): -3.021 ----- ----- -0.197 -0.568 -0.475 RESID 141 (Q): 0.009 -0.155 ----- 0.242 -1.052 0.750 RESID 142 (M): -1.099 0.139 ----- 0.176 0.833 0.003 RESID 143 (L): -0.161 0.256 ----- 0.523 -0.350 0.128 RESID 144 (R): 2.060 0.507 ----- -0.036 -1.311 0.350 RESID 145 (D): 4.836 -0.153 ----- 0.706 -1.334 1.141 RESID 146 (A): -0.709 0.104 ----- -0.919 -0.300 -0.181 RESID 147 (G): 0.566 ----- ----- 0.111 ----- -0.028 RESID 148 (A): 1.499 0.560 ----- -0.799 -1.508 0.711 RESID 149 (Q): 4.510 -0.231 ----- -0.029 -2.940 0.119 RESID 150 (V): 6.897 0.047 ----- 0.741 -0.267 0.214 RESID 151 (S): 0.394 0.344 ----- -0.940 -0.779 0.371 RESID 152 (I): 0.135 0.730 ----- -4.070 -2.475 0.158 RESID 153 (M): -6.182 -0.627 ----- 1.882 1.307 0.221 RESID 154 (T): -1.667 0.243 ----- -0.363 1.165 1.690 RESID 155 (Y): -2.305 -0.122 ----- 1.831 0.744 0.821 RESID 156 (D): -2.792 0.116 ----- 0.480 0.204 -0.102 RESID 157 (E): -2.502 -0.197 ----- 1.112 1.944 -0.977 RESID 158 (F): 0.969 -0.223 ----- 1.126 1.067 0.134 RESID 159 (K): -0.885 0.052 ----- -0.553 -0.169 0.546 RESID 160 (H): -2.851 -0.109 ----- 0.938 -1.562 -0.028 RESID 161 (C): -0.098 0.581 ----- 1.381 1.576 0.061 RESID 162 (W): 0.955 0.247 ----- 0.219 -0.309 0.346 RESID 163 (D): -4.290 0.691 ----- 1.440 0.416 0.548 RESID 164 (T): -0.348 -0.151 ----- 0.768 0.846 0.148 RESID 165 (F): -2.782 0.033 ----- 0.315 0.052 0.968 RESID 166 (V): -0.199 -0.308 ----- 0.309 -3.574 -0.136 RESID 167 (D): -2.773 -0.714 ----- -2.441 -1.489 0.043 RESID 168 (H): 3.162 0.121 ----- -0.983 2.913 -0.772 RESID 169 (Q): 4.349 -0.235 ----- 0.333 -0.675 0.647 RESID 170 (G): 10.488 ----- ----- 0.745 ----- 5.618 RESID 171 (C): 3.160 -0.199 ----- 1.730 -0.508 0.745 RESID 172 (P): ----- 0.022 ----- -1.446 0.459 ----- RESID 173 (F): -1.706 -1.523 ----- 1.234 0.071 0.946 RESID 174 (Q): 3.508 0.199 ----- -1.378 1.256 -0.701 RESID 175 (P): ----- -0.909 ----- 0.098 ----- ----- RESID 176 (W): -4.485 -0.276 ----- 0.524 -0.825 -1.295 RESID 177 (D): 2.482 -0.148 ----- 2.066 1.267 0.361 RESID 178 (G): 0.323 ----- ----- 0.250 ----- 0.697 RESID 179 (L): -2.573 0.422 ----- 2.846 0.508 -1.088 RESID 180 (D): 0.665 0.206 ----- -0.259 1.109 0.600 RESID 181 (E): 2.082 0.066 ----- -0.078 -0.566 0.392 RESID 182 (H): 0.404 0.484 ----- -0.866 -0.831 0.254 RESID 183 (S): 1.404 0.363 ----- 1.167 2.204 0.579 RESID 184 (Q): 0.772 0.173 ----- 0.105 0.399 0.750 RESID 185 (A): 1.361 0.215 ----- 0.380 0.238 0.408 RESID 186 (L): 0.880 0.409 ----- -0.260 1.056 0.217 RESID 187 (S): 2.482 -0.056 ----- 1.040 -0.172 0.510 RESID 188 (G): 0.136 ----- ----- 0.126 ----- -0.086 RESID 189 (R): 0.603 0.200 ----- 0.483 0.146 -0.228 RESID 190 (L): -0.385 0.208 ----- -0.122 -0.711 0.981 RESID 191 (R): 0.291 0.104 ----- 0.303 0.124 -0.479 RESID 192 (A): -3.346 0.096 ----- 0.083 -0.347 -0.411 RESID 193 (I): -0.039 -0.001 ----- 0.350 1.301 0.217 RESID 194 (L): -1.755 0.182 ----- -1.350 -1.905 0.711 RESID 195 (Q): 1.110 0.027 ----- 0.460 1.359 0.339 RESID 196 (N): -2.159 -0.177 ----- -0.032 -0.408 -0.174 RESID 197 (Q): -0.113 -0.043 ----- -0.077 -0.125 0.332 RESID 198 (G): 0.486 ----- ----- 0.076 ----- -0.184 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 182 Average Difference: 0.091 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 193 Average Difference: -0.022 +/- 0.426 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: 1.203 ppm Count: 195 Average Difference: -0.160 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 178 Average Difference: -0.031 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.835 ppm Count: 184 Average Difference: -0.232 +/- 0.805 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.374 4.374 4.403 -0.029 RESID 2 (E): CA 56.348 56.348 56.459 -0.111 RESID 2 (E): CB 30.453 30.453 31.133 -0.680 RESID 3 (A): N 125.932 125.932 122.689 3.243 RESID 3 (A): HA 4.350 4.350 4.408 -0.058 RESID 3 (A): CA 52.407 52.407 51.829 0.578 RESID 3 (A): CB 19.580 19.580 19.461 0.119 RESID 3 (A): H 8.526 8.526 8.566 -0.040 RESID 4 (S): N 116.729 116.729 114.918 1.811 RESID 4 (S): HA 4.766 4.766 4.681 0.085 RESID 4 (S): CA 56.283 56.283 56.612 -0.329 RESID 4 (S): CB 63.278 63.278 62.240 1.038 RESID 4 (S): H 8.397 8.397 7.858 0.539 RESID 5 (P): HA 4.446 4.446 4.379 0.067 RESID 5 (P): CA 63.306 63.306 63.696 -0.390 RESID 5 (P): CB 32.097 32.097 32.280 -0.183 RESID 6 (A): N 124.236 124.236 125.789 -1.553 RESID 6 (A): HA 4.333 4.333 4.354 -0.021 RESID 6 (A): CA 52.563 52.563 52.168 0.395 RESID 6 (A): CB 19.334 19.334 19.621 -0.287 RESID 6 (A): H 8.411 8.411 8.490 -0.079 RESID 7 (S): N 114.497 114.497 114.870 -0.373 RESID 7 (S): HA 4.475 4.475 4.271 0.204 RESID 7 (S): CA 58.258 58.258 58.870 -0.612 RESID 7 (S): CB 64.174 64.174 63.029 1.145 RESID 7 (S): H 8.195 8.195 8.182 0.013 RESID 8 (G): N 110.497 110.497 107.864 2.633 RESID 8 (G): CA 44.846 44.846 44.744 0.102 RESID 8 (G): H 8.226 8.226 8.253 -0.027 RESID 9 (P): HA 4.449 4.449 4.448 0.001 RESID 9 (P): CA 63.434 63.434 62.835 0.599 RESID 9 (P): CB 32.193 32.193 30.776 1.417 RESID 10 (R): N 120.534 120.534 122.086 -1.552 RESID 10 (R): HA 4.341 4.341 4.555 -0.214 RESID 10 (R): CA 56.016 56.016 54.664 1.352 RESID 10 (R): CB 30.809 30.809 32.812 -2.003 RESID 10 (R): H 8.469 8.469 8.075 0.394 RESID 11 (H): HA 4.825 4.825 4.653 0.172 RESID 11 (H): CA 55.461 55.461 55.265 0.196 RESID 11 (H): CB 30.191 30.191 29.046 1.145 RESID 12 (L): N 122.284 122.284 123.630 -1.346 RESID 12 (L): CA 53.609 53.609 53.530 0.079 RESID 12 (L): CB 45.030 45.030 44.304 0.726 RESID 12 (L): H 8.250 8.250 7.806 0.444 RESID 13 (M): N 121.493 121.493 120.282 1.211 RESID 13 (M): HA 4.038 4.038 4.324 -0.286 RESID 13 (M): CA 54.449 54.449 55.677 -1.228 RESID 13 (M): CB 35.015 35.015 33.073 1.942 RESID 13 (M): H 8.955 8.955 8.407 0.548 RESID 14 (D): N 127.113 127.113 128.974 -1.861 RESID 14 (D): HA 4.100 4.100 4.578 -0.478 RESID 14 (D): CA 52.456 52.456 54.310 -1.854 RESID 14 (D): CB 42.510 42.510 41.922 0.588 RESID 14 (D): H 8.514 8.514 8.629 -0.115 RESID 15 (P): HA 3.853 3.853 4.135 -0.282 RESID 15 (P): CA 66.654 66.654 66.424 0.230 RESID 15 (P): CB 31.651 31.651 32.083 -0.432 RESID 16 (H): N 115.776 115.776 116.893 -1.117 RESID 16 (H): HA 4.278 4.278 4.391 -0.113 RESID 16 (H): CA 58.918 58.918 60.051 -1.133 RESID 16 (H): CB 29.208 29.208 29.738 -0.530 RESID 16 (H): H 8.591 8.591 8.565 0.026 RESID 17 (I): N 122.675 122.675 118.692 3.983 RESID 17 (I): HA 3.484 3.484 3.616 -0.132 RESID 17 (I): CA 63.226 63.226 64.942 -1.716 RESID 17 (I): CB 36.097 36.097 36.904 -0.807 RESID 17 (I): H 7.558 7.558 8.170 -0.612 RESID 18 (F): N 120.513 120.513 120.865 -0.352 RESID 18 (F): HA 4.003 4.003 3.991 0.012 RESID 18 (F): CA 62.804 62.804 62.305 0.499 RESID 18 (F): CB 39.640 39.640 39.239 0.401 RESID 18 (F): H 7.831 7.831 8.552 -0.721 RESID 19 (T): N 114.555 114.555 114.146 0.409 RESID 19 (T): HA 3.657 3.657 3.942 -0.285 RESID 19 (T): CA 66.485 66.485 66.114 0.371 RESID 19 (T): CB 68.345 68.345 68.091 0.254 RESID 19 (T): H 9.036 9.036 8.549 0.487 RESID 20 (S): N 113.030 113.030 117.287 -4.257 RESID 20 (S): HA 4.062 4.062 4.001 0.061 RESID 20 (S): CA 60.610 60.610 60.737 -0.127 RESID 20 (S): CB 63.843 63.843 62.841 1.002 RESID 20 (S): H 7.809 7.809 8.160 -0.351 RESID 21 (N): N 115.629 115.629 119.550 -3.921 RESID 21 (N): HA 4.411 4.411 4.146 0.265 RESID 21 (N): CA 56.989 56.989 55.790 1.199 RESID 21 (N): CB 41.580 41.580 38.364 3.216 RESID 21 (N): H 7.362 7.362 8.000 -0.638 RESID 22 (F): N 117.773 117.773 113.359 4.414 RESID 22 (F): HA 4.273 4.273 4.551 -0.278 RESID 22 (F): CA 56.460 56.460 56.918 -0.458 RESID 22 (F): CB 37.830 37.830 39.056 -1.226 RESID 22 (F): H 8.296 8.296 7.715 0.581 RESID 23 (N): N 115.026 115.026 119.833 -4.807 RESID 23 (N): HA 4.529 4.529 4.465 0.064 RESID 23 (N): CA 53.642 53.642 54.082 -0.440 RESID 23 (N): CB 36.623 36.623 38.670 -2.047 RESID 23 (N): H 6.097 6.097 7.655 -1.558 RESID 24 (N): N 122.900 122.900 115.464 7.436 RESID 24 (N): HA 4.433 4.433 4.280 0.153 RESID 24 (N): CA 53.273 53.273 53.980 -0.707 RESID 24 (N): CB 37.892 37.892 37.925 -0.033 RESID 24 (N): H 7.083 7.083 7.914 -0.831 RESID 25 (G): N 105.587 105.587 109.235 -3.648 RESID 25 (G): CA 44.865 44.865 45.012 -0.147 RESID 25 (G): H 8.520 8.520 8.294 0.226 RESID 26 (I): N 120.182 120.182 115.974 4.208 RESID 26 (I): HA 4.174 4.174 4.178 -0.004 RESID 26 (I): CA 60.443 60.443 60.805 -0.362 RESID 26 (I): CB 40.515 40.515 38.355 2.160 RESID 26 (I): H 6.944 6.944 7.377 -0.433 RESID 27 (G): N 111.665 111.665 105.522 6.143 RESID 27 (G): CA 45.319 45.319 44.399 0.920 RESID 27 (G): H 8.457 8.457 8.116 0.341 RESID 28 (R): N 117.565 117.565 119.299 -1.734 RESID 28 (R): CA 53.565 53.565 56.330 -2.765 RESID 28 (R): H 6.741 6.741 7.632 -0.891 RESID 29 (H): CA 58.003 58.003 56.625 1.378 RESID 29 (H): CB 29.044 29.044 31.746 -2.702 RESID 29 (H): H 8.636 8.636 8.442 0.194 RESID 30 (K): N 119.344 119.344 119.266 0.078 RESID 30 (K): HA 4.421 4.421 4.445 -0.024 RESID 30 (K): CA 56.864 56.864 55.721 1.143 RESID 30 (K): CB 35.191 35.191 33.042 2.149 RESID 30 (K): H 7.870 7.870 7.840 0.030 RESID 31 (T): N 118.233 118.233 114.262 3.971 RESID 31 (T): HA 4.125 4.125 3.429 0.696 RESID 31 (T): CA 63.175 63.175 62.805 0.370 RESID 31 (T): H 8.436 8.436 7.651 0.785 RESID 32 (Y): N 124.026 124.026 125.308 -1.282 RESID 32 (Y): HA 4.936 4.936 4.695 0.241 RESID 32 (Y): CA 57.501 57.501 58.031 -0.530 RESID 32 (Y): CB 44.404 44.404 42.219 2.185 RESID 32 (Y): H 8.244 8.244 8.439 -0.195 RESID 33 (L): N 125.428 125.428 126.100 -0.672 RESID 33 (L): HA 5.079 5.079 5.375 -0.296 RESID 33 (L): CA 54.838 54.838 53.592 1.246 RESID 33 (L): CB 46.984 46.984 45.205 1.779 RESID 33 (L): H 9.232 9.232 8.217 1.015 RESID 34 (C): N 125.975 125.975 126.127 -0.152 RESID 34 (C): HA 5.006 5.006 5.051 -0.045 RESID 34 (C): CA 57.145 57.145 55.215 1.930 RESID 34 (C): CB 28.302 28.302 28.453 -0.150 RESID 34 (C): H 9.640 9.640 9.030 0.610 RESID 35 (Y): N 121.183 121.183 117.813 3.370 RESID 35 (Y): HA 6.488 6.488 5.892 0.596 RESID 35 (Y): CA 54.782 54.782 55.340 -0.558 RESID 35 (Y): CB 43.090 43.090 41.301 1.789 RESID 35 (Y): H 9.094 9.094 8.566 0.528 RESID 36 (E): N 115.538 115.538 122.554 -7.016 RESID 36 (E): HA 5.435 5.435 4.864 0.571 RESID 36 (E): CA 55.391 55.391 54.965 0.426 RESID 36 (E): CB 34.544 34.544 33.962 0.582 RESID 36 (E): H 8.977 8.977 8.725 0.252 RESID 37 (V): N 121.600 121.600 124.646 -3.046 RESID 37 (V): HA 5.159 5.159 4.764 0.395 RESID 37 (V): CA 62.048 62.048 60.313 1.735 RESID 37 (V): CB 35.070 35.070 34.595 0.475 RESID 37 (V): H 9.271 9.271 9.171 0.100 RESID 38 (E): N 125.227 125.227 125.911 -0.684 RESID 38 (E): HA 5.218 5.218 5.062 0.156 RESID 38 (E): CA 54.252 54.252 54.697 -0.445 RESID 38 (E): CB 34.927 34.927 32.930 1.997 RESID 38 (E): H 9.114 9.114 8.350 0.764 RESID 39 (R): N 124.872 124.872 125.787 -0.915 RESID 39 (R): HA 5.365 5.365 4.307 1.058 RESID 39 (R): CA 55.247 55.247 55.380 -0.133 RESID 39 (R): CB 32.565 32.565 31.785 0.780 RESID 39 (R): H 9.215 9.215 8.271 0.944 RESID 40 (L): N 126.510 126.510 125.211 1.299 RESID 40 (L): HA 4.753 4.753 4.216 0.537 RESID 40 (L): CA 54.323 54.323 55.228 -0.905 RESID 40 (L): CB 40.843 40.843 41.544 -0.701 RESID 40 (L): H 8.659 8.659 7.771 0.888 RESID 41 (D): N 124.410 124.410 123.500 0.910 RESID 41 (D): HA 4.793 4.793 4.681 0.112 RESID 41 (D): CA 53.218 53.218 53.921 -0.703 RESID 41 (D): CB 41.733 41.733 41.988 -0.255 RESID 41 (D): H 8.575 8.575 8.188 0.387 RESID 42 (N): N 123.319 123.319 122.777 0.542 RESID 42 (N): HA 4.420 4.420 4.365 0.055 RESID 42 (N): CA 54.173 54.173 53.920 0.253 RESID 42 (N): CB 37.847 37.847 38.072 -0.225 RESID 42 (N): H 9.048 9.048 8.970 0.078 RESID 43 (G): N 106.044 106.044 102.349 3.695 RESID 43 (G): CA 45.394 45.394 45.865 -0.471 RESID 43 (G): H 8.548 8.548 8.506 0.042 RESID 44 (T): N 115.893 115.893 119.552 -3.659 RESID 44 (T): HA 4.524 4.524 4.478 0.046 RESID 44 (T): CA 61.285 61.285 61.667 -0.382 RESID 44 (T): CB 70.572 70.572 69.755 0.817 RESID 44 (T): H 7.833 7.833 7.741 0.092 RESID 45 (S): N 119.589 119.589 122.808 -3.219 RESID 45 (S): HA 4.804 4.804 4.660 0.144 RESID 45 (S): CA 58.080 58.080 58.011 0.069 RESID 45 (S): CB 64.265 64.265 64.013 0.253 RESID 45 (S): H 8.590 8.590 8.588 0.002 RESID 46 (V): N 125.827 125.827 124.229 1.598 RESID 46 (V): HA 4.293 4.293 4.276 0.017 RESID 46 (V): CA 61.843 61.843 61.597 0.246 RESID 46 (V): CB 33.517 33.517 34.937 -1.420 RESID 46 (V): H 9.034 9.034 8.331 0.703 RESID 47 (K): N 126.528 126.528 125.879 0.649 RESID 47 (K): HA 4.285 4.285 4.750 -0.465 RESID 47 (K): CA 57.665 57.665 55.555 2.110 RESID 47 (K): CB 32.792 32.792 33.453 -0.661 RESID 47 (K): H 8.738 8.738 8.227 0.511 RESID 48 (M): N 122.645 122.645 121.455 1.190 RESID 48 (M): HA 5.195 5.195 4.642 0.553 RESID 48 (M): CA 54.747 54.747 55.389 -0.642 RESID 48 (M): CB 32.379 32.379 34.433 -2.054 RESID 48 (M): H 8.334 8.334 8.158 0.176 RESID 49 (D): N 123.713 123.713 120.849 2.864 RESID 49 (D): HA 4.424 4.424 4.618 -0.194 RESID 49 (D): CA 56.610 56.610 55.981 0.629 RESID 49 (D): CB 41.034 41.034 41.095 -0.061 RESID 49 (D): H 8.575 8.575 8.699 -0.124 RESID 50 (Q): N 117.540 117.540 119.557 -2.017 RESID 50 (Q): H 9.110 9.110 8.544 0.566 RESID 51 (H): HA 5.151 5.151 4.719 0.432 RESID 51 (H): CA 54.834 54.834 56.749 -1.915 RESID 51 (H): H 8.031 8.031 8.528 -0.497 RESID 52 (R): N 117.888 117.888 121.083 -3.195 RESID 52 (R): HA 5.237 5.237 4.555 0.682 RESID 52 (R): CA 55.055 55.055 55.088 -0.033 RESID 52 (R): CB 33.054 33.054 32.376 0.678 RESID 52 (R): H 7.685 7.685 7.547 0.138 RESID 53 (G): N 108.573 108.573 105.763 2.810 RESID 53 (G): CA 45.708 45.708 45.350 0.358 RESID 53 (G): H 7.529 7.529 7.340 0.189 RESID 54 (F): N 113.146 113.146 115.466 -2.320 RESID 54 (F): HA 5.995 5.995 5.416 0.579 RESID 54 (F): CA 55.856 55.856 56.667 -0.811 RESID 54 (F): CB 44.363 44.363 41.636 2.727 RESID 54 (F): H 8.287 8.287 7.849 0.438 RESID 55 (L): N 119.389 119.389 115.981 3.408 RESID 55 (L): HA 4.695 4.695 4.762 -0.067 RESID 55 (L): CA 53.712 53.712 53.315 0.397 RESID 55 (L): CB 46.628 46.628 45.363 1.265 RESID 55 (L): H 9.452 9.452 8.262 1.190 RESID 56 (H): N 114.176 114.176 116.184 -2.008 RESID 56 (H): HA 5.439 5.439 5.284 0.155 RESID 56 (H): CA 53.465 53.465 53.312 0.153 RESID 56 (H): CB 31.467 31.467 31.331 0.136 RESID 56 (H): H 7.709 7.709 7.269 0.440 RESID 57 (N): N 116.522 116.522 117.544 -1.022 RESID 57 (N): HA 4.415 4.415 4.559 -0.144 RESID 57 (N): CA 54.184 54.184 52.496 1.688 RESID 57 (N): CB 38.662 38.662 39.697 -1.035 RESID 57 (N): H 8.684 8.684 7.940 0.744 RESID 58 (Q): N 122.850 122.850 117.781 5.069 RESID 58 (Q): HA 4.389 4.389 3.770 0.619 RESID 58 (Q): CA 54.853 54.853 58.093 -3.240 RESID 58 (Q): CB 30.382 30.382 28.430 1.952 RESID 58 (Q): H 9.099 9.099 8.257 0.842 RESID 59 (A): HA 4.300 4.300 4.030 0.270 RESID 59 (A): CA 52.504 52.504 53.473 -0.969 RESID 59 (A): CB 19.421 19.421 17.855 1.566 RESID 60 (K): N 119.998 119.998 121.596 -1.598 RESID 60 (K): HA 3.776 3.776 4.472 -0.696 RESID 60 (K): CA 56.301 56.301 55.677 0.624 RESID 60 (K): CB 32.816 32.816 32.240 0.576 RESID 60 (K): H 8.344 8.344 8.537 -0.193 RESID 61 (N): N 119.688 119.688 120.236 -0.548 RESID 61 (N): HA 4.455 4.455 4.999 -0.544 RESID 61 (N): CA 52.904 52.904 52.594 0.310 RESID 61 (N): CB 38.537 38.537 38.084 0.453 RESID 61 (N): H 8.643 8.643 8.786 -0.143 RESID 62 (L): N 124.761 124.761 119.636 5.125 RESID 62 (L): HA 3.934 3.934 4.385 -0.451 RESID 62 (L): CA 57.245 57.245 56.450 0.795 RESID 62 (L): CB 40.943 40.943 41.781 -0.838 RESID 62 (L): H 8.873 8.873 7.509 1.364 RESID 63 (L): N 120.312 120.312 119.961 0.351 RESID 63 (L): HA 4.199 4.199 4.191 0.008 RESID 63 (L): CA 57.077 57.077 56.890 0.187 RESID 63 (L): CB 41.257 41.257 41.646 -0.389 RESID 63 (L): H 8.145 8.145 7.994 0.151 RESID 64 (C): N 113.898 113.898 117.267 -3.369 RESID 64 (C): HA 4.171 4.171 4.572 -0.401 RESID 64 (C): CA 57.784 57.784 59.305 -1.521 RESID 64 (C): CB 28.718 28.718 28.654 0.064 RESID 64 (C): H 7.376 7.376 8.325 -0.949 RESID 65 (G): N 108.894 108.894 109.571 -0.677 RESID 65 (G): CA 45.983 45.983 45.898 0.085 RESID 65 (G): H 7.789 7.789 8.127 -0.338 RESID 66 (F): N 118.711 118.711 118.375 0.336 RESID 66 (F): HA 3.917 3.917 4.254 -0.337 RESID 66 (F): CA 55.940 55.940 59.044 -3.104 RESID 66 (F): CB 40.268 40.268 39.674 0.594 RESID 66 (F): H 7.699 7.699 7.654 0.045 RESID 67 (Y): N 124.623 124.623 118.188 6.435 RESID 67 (Y): HA 4.300 4.300 4.407 -0.107 RESID 67 (Y): CA 58.764 58.764 57.873 0.891 RESID 67 (Y): CB 38.153 38.153 38.453 -0.300 RESID 67 (Y): H 8.568 8.568 7.462 1.106 RESID 69 (R): N 121.427 121.427 119.874 1.553 RESID 69 (R): CA 57.057 57.057 54.713 2.344 RESID 69 (R): CB 32.296 32.296 32.614 -0.317 RESID 69 (R): H 8.313 8.313 8.000 0.313 RESID 70 (H): N 128.351 128.351 119.540 8.811 RESID 70 (H): HA 4.782 4.782 4.424 0.358 RESID 70 (H): CA 56.716 56.716 56.208 0.508 RESID 70 (H): CB 31.776 31.776 29.983 1.793 RESID 70 (H): H 9.182 9.182 8.328 0.854 RESID 71 (A): N 125.649 125.649 122.525 3.124 RESID 71 (A): HA 3.357 3.357 4.163 -0.806 RESID 71 (A): CA 55.782 55.782 54.302 1.480 RESID 71 (A): CB 18.010 18.010 18.920 -0.910 RESID 71 (A): H 8.968 8.968 9.061 -0.093 RESID 72 (E): N 119.941 119.941 119.482 0.459 RESID 72 (E): HA 2.977 2.977 3.983 -1.006 RESID 72 (E): CA 60.956 60.956 59.723 1.233 RESID 72 (E): CB 28.006 28.006 29.275 -1.269 RESID 72 (E): H 12.692 12.692 8.333 4.359 RESID 73 (L): N 114.882 114.882 119.405 -4.523 RESID 73 (L): HA 3.585 3.585 4.229 -0.644 RESID 73 (L): CA 56.661 56.661 58.255 -1.595 RESID 73 (L): CB 39.245 39.245 41.503 -2.258 RESID 73 (L): H 6.637 6.637 8.175 -1.538 RESID 74 (R): N 117.799 117.799 118.553 -0.754 RESID 74 (R): CA 59.042 59.042 58.989 0.053 RESID 74 (R): CB 29.175 29.175 30.243 -1.068 RESID 74 (R): H 7.556 7.556 7.422 0.134 RESID 75 (F): N 119.783 119.783 119.056 0.727 RESID 75 (F): HA 3.561 3.561 4.245 -0.684 RESID 75 (F): CA 61.674 61.674 59.218 2.455 RESID 75 (F): CB 38.038 38.038 39.354 -1.316 RESID 75 (F): H 8.233 8.233 7.762 0.471 RESID 76 (L): N 119.526 119.526 120.874 -1.348 RESID 76 (L): HA 3.558 3.558 3.214 0.344 RESID 76 (L): CA 58.039 58.039 57.278 0.761 RESID 76 (L): CB 39.016 39.016 41.057 -2.041 RESID 76 (L): H 7.629 7.629 8.010 -0.381 RESID 77 (D): N 118.215 118.215 119.864 -1.649 RESID 77 (D): HA 4.158 4.158 4.267 -0.109 RESID 77 (D): CA 56.400 56.400 57.215 -0.815 RESID 77 (D): CB 40.368 40.368 40.825 -0.457 RESID 77 (D): H 8.190 8.190 7.847 0.343 RESID 78 (L): N 117.496 117.496 117.658 -0.162 RESID 78 (L): HA 4.290 4.290 4.270 0.020 RESID 78 (L): CA 54.985 54.985 56.262 -1.277 RESID 78 (L): CB 42.401 42.401 41.003 1.398 RESID 78 (L): H 7.252 7.252 7.108 0.144 RESID 79 (V): N 120.915 120.915 122.524 -1.609 RESID 79 (V): HA 3.223 3.223 3.655 -0.432 RESID 79 (V): CA 68.528 68.528 68.425 0.103 RESID 79 (V): CB 29.120 29.120 28.474 0.646 RESID 79 (V): H 7.179 7.179 8.673 -1.494 RESID 80 (P): HA 3.975 3.975 4.272 -0.297 RESID 80 (P): CA 66.787 66.787 65.928 0.859 RESID 80 (P): CB 29.808 29.808 31.149 -1.341 RESID 81 (S): N 112.727 112.727 111.600 1.127 RESID 81 (S): HA 4.314 4.314 4.295 0.019 RESID 81 (S): CA 60.618 60.618 60.584 0.034 RESID 81 (S): CB 63.450 63.450 63.406 0.044 RESID 81 (S): H 7.828 7.828 7.799 0.029 RESID 82 (L): N 120.918 120.918 120.481 0.437 RESID 82 (L): HA 3.874 3.874 4.508 -0.634 RESID 82 (L): CA 55.492 55.492 55.525 -0.033 RESID 82 (L): CB 40.211 40.211 43.525 -3.314 RESID 82 (L): H 7.912 7.912 7.888 0.024 RESID 83 (Q): N 111.397 111.397 117.687 -6.290 RESID 83 (Q): HA 3.808 3.808 3.936 -0.128 RESID 83 (Q): CA 56.166 56.166 56.061 0.105 RESID 83 (Q): CB 26.668 26.668 27.110 -0.442 RESID 83 (Q): H 7.458 7.458 7.791 -0.333 RESID 84 (L): N 118.520 118.520 119.172 -0.652 RESID 84 (L): HA 3.719 3.719 4.068 -0.349 RESID 84 (L): CA 54.742 54.742 56.633 -1.891 RESID 84 (L): CB 39.245 39.245 42.462 -3.217 RESID 84 (L): H 8.736 8.736 8.158 0.578 RESID 85 (D): N 126.187 126.187 122.877 3.310 RESID 85 (D): HA 4.883 4.883 5.066 -0.183 RESID 85 (D): CA 51.346 51.346 51.917 -0.571 RESID 85 (D): CB 42.948 42.948 41.153 1.796 RESID 85 (D): H 8.415 8.415 8.321 0.094 RESID 86 (P): HA 3.928 3.928 3.412 0.516 RESID 86 (P): CA 63.638 63.638 63.920 -0.282 RESID 86 (P): CB 31.286 31.286 31.545 -0.259 RESID 87 (A): N 121.030 121.030 119.007 2.023 RESID 87 (A): HA 4.418 4.418 4.103 0.315 RESID 87 (A): CA 52.172 52.172 53.607 -1.435 RESID 87 (A): CB 19.348 19.348 18.724 0.624 RESID 87 (A): H 8.504 8.504 7.924 0.580 RESID 88 (Q): N 119.601 119.601 114.169 5.432 RESID 88 (Q): HA 4.522 4.522 4.523 -0.001 RESID 88 (Q): CA 53.434 53.434 54.342 -0.908 RESID 88 (Q): CB 30.049 30.049 33.130 -3.081 RESID 88 (Q): H 8.125 8.125 7.661 0.464 RESID 89 (I): N 118.195 118.195 119.147 -0.952 RESID 89 (I): HA 4.969 4.969 4.954 0.015 RESID 89 (I): CA 59.541 59.541 58.873 0.668 RESID 89 (I): CB 39.252 39.252 38.303 0.949 RESID 89 (I): H 8.099 8.099 8.277 -0.178 RESID 90 (Y): N 122.421 122.421 122.465 -0.044 RESID 90 (Y): HA 5.361 5.361 5.141 0.220 RESID 90 (Y): CA 56.040 56.040 56.951 -0.911 RESID 90 (Y): CB 42.826 42.826 43.538 -0.712 RESID 90 (Y): H 8.892 8.892 8.519 0.373 RESID 91 (R): N 121.043 121.043 120.737 0.306 RESID 91 (R): HA 5.243 5.243 4.647 0.596 RESID 91 (R): CA 54.535 54.535 55.582 -1.047 RESID 91 (R): CB 33.132 33.132 32.837 0.295 RESID 91 (R): H 9.327 9.327 8.680 0.647 RESID 92 (V): N 132.287 132.287 128.000 4.287 RESID 92 (V): HA 4.924 4.924 4.885 0.039 RESID 92 (V): CA 60.905 60.905 61.219 -0.314 RESID 92 (V): CB 32.853 32.853 32.517 0.336 RESID 92 (V): H 9.668 9.668 8.791 0.877 RESID 93 (T): N 124.468 124.468 124.713 -0.245 RESID 93 (T): HA 5.264 5.264 4.788 0.476 RESID 93 (T): CA 61.616 61.616 62.102 -0.486 RESID 93 (T): CB 70.082 70.082 69.506 0.576 RESID 93 (T): H 9.381 9.381 9.252 0.129 RESID 94 (W): N 124.491 124.491 127.865 -3.374 RESID 94 (W): HA 5.666 5.666 5.361 0.305 RESID 94 (W): CA 52.205 52.205 54.756 -2.551 RESID 94 (W): CB 33.668 33.668 31.070 2.598 RESID 94 (W): H 9.071 9.071 9.308 -0.237 RESID 95 (F): N 122.179 122.179 122.960 -0.781 RESID 95 (F): HA 5.670 5.670 5.067 0.603 RESID 95 (F): CA 56.774 56.774 57.494 -0.720 RESID 95 (F): CB 39.449 39.449 40.803 -1.354 RESID 95 (F): H 9.578 9.578 8.995 0.583 RESID 96 (I): N 125.072 125.072 121.536 3.536 RESID 96 (I): HA 5.973 5.973 5.420 0.553 RESID 96 (I): CA 58.427 58.427 59.708 -1.281 RESID 96 (I): CB 45.073 45.073 40.672 4.401 RESID 96 (I): H 9.816 9.816 8.468 1.348 RESID 97 (S): N 124.020 124.020 118.434 5.586 RESID 97 (S): HA 3.623 3.623 4.911 -1.288 RESID 97 (S): CA 61.750 61.750 59.656 2.094 RESID 97 (S): CB 63.711 63.711 64.161 -0.450 RESID 97 (S): H 9.156 9.156 8.590 0.566 RESID 98 (W): N 114.829 114.829 121.876 -7.047 RESID 98 (W): HA 5.339 5.339 5.175 0.164 RESID 98 (W): CA 54.671 54.671 57.646 -2.975 RESID 98 (W): CB 34.751 34.751 31.272 3.479 RESID 98 (W): H 6.619 6.619 7.929 -1.310 RESID 99 (S): N 115.444 115.444 119.899 -4.455 RESID 99 (S): CA 58.045 58.045 58.492 -0.447 RESID 99 (S): CB 61.927 61.927 63.738 -1.811 RESID 99 (S): H 8.590 8.590 8.373 0.217 RESID 100 (P): CA 61.925 61.925 63.862 -1.938 RESID 100 (P): CB 34.796 34.796 32.240 2.556 RESID 101 (C): N 121.768 121.768 114.407 7.361 RESID 101 (C): CA 58.659 58.659 58.690 -0.030 RESID 101 (C): CB 30.189 30.189 29.773 0.416 RESID 101 (C): H 8.686 8.686 8.137 0.549 RESID 102 (F): N 115.031 115.031 123.699 -8.668 RESID 102 (F): CA 58.960 58.960 55.185 3.775 RESID 102 (F): CB 40.157 40.157 42.057 -1.900 RESID 102 (F): H 9.318 9.318 8.033 1.285 RESID 103 (S): N 119.552 119.552 124.002 -4.450 RESID 103 (S): HA 3.713 3.713 4.218 -0.505 RESID 103 (S): CA 63.368 63.368 62.663 0.705 RESID 103 (S): CB 60.539 60.539 63.404 -2.865 RESID 103 (S): H 10.858 10.858 9.058 1.800 RESID 104 (W): N 117.909 117.909 123.953 -6.044 RESID 104 (W): HA 3.776 3.776 4.891 -1.115 RESID 104 (W): CA 59.214 59.214 58.146 1.068 RESID 104 (W): CB 27.886 27.886 29.013 -1.127 RESID 104 (W): H 7.880 7.880 8.505 -0.625 RESID 105 (G): N 106.359 106.359 108.689 -2.330 RESID 105 (G): CA 46.081 46.081 46.954 -0.873 RESID 105 (G): H 7.468 7.468 8.784 -1.316 RESID 106 (C): N 120.359 120.359 121.127 -0.768 RESID 106 (C): HA 3.859 3.859 5.139 -1.280 RESID 106 (C): CA 67.102 67.102 60.587 6.516 RESID 106 (C): CB 28.718 28.718 26.324 2.394 RESID 106 (C): H 7.366 7.366 8.510 -1.144 RESID 107 (A): N 119.725 119.725 124.425 -4.700 RESID 107 (A): HA 3.865 3.865 4.089 -0.224 RESID 107 (A): CA 56.934 56.934 55.184 1.750 RESID 107 (A): CB 18.443 18.443 18.106 0.337 RESID 107 (A): H 8.719 8.719 8.655 0.064 RESID 108 (G): N 103.829 103.829 107.395 -3.566 RESID 108 (G): CA 46.894 46.894 47.163 -0.269 RESID 108 (G): H 8.555 8.555 7.910 0.645 RESID 109 (E): N 123.162 123.162 122.164 0.998 RESID 109 (E): HA 4.266 4.266 4.183 0.083 RESID 109 (E): CA 59.292 59.292 58.910 0.382 RESID 109 (E): CB 30.382 30.382 29.690 0.692 RESID 109 (E): H 8.023 8.023 7.810 0.213 RESID 110 (V): N 121.866 121.866 119.914 1.952 RESID 110 (V): HA 3.699 3.699 3.744 -0.045 RESID 110 (V): CA 67.043 67.043 65.793 1.250 RESID 110 (V): CB 31.006 31.006 31.309 -0.303 RESID 110 (V): H 8.942 8.942 7.777 1.165 RESID 111 (R): N 120.587 120.587 120.452 0.135 RESID 111 (R): HA 3.786 3.786 3.923 -0.137 RESID 111 (R): CA 60.081 60.081 59.615 0.466 RESID 111 (R): CB 29.175 29.175 29.557 -0.382 RESID 111 (R): H 8.653 8.653 8.132 0.521 RESID 112 (A): N 120.687 120.687 122.557 -1.870 RESID 112 (A): HA 4.134 4.134 4.030 0.104 RESID 112 (A): CA 55.418 55.418 54.991 0.427 RESID 112 (A): CB 17.991 17.991 18.020 -0.029 RESID 112 (A): H 7.875 7.875 8.239 -0.364 RESID 113 (F): N 118.950 118.950 119.158 -0.208 RESID 113 (F): HA 4.337 4.337 4.130 0.207 RESID 113 (F): CA 61.376 61.376 61.412 -0.036 RESID 113 (F): CB 39.387 39.387 39.037 0.350 RESID 113 (F): H 8.139 8.139 7.700 0.439 RESID 114 (L): N 120.595 120.595 120.350 0.245 RESID 114 (L): HA 3.800 3.800 3.797 0.003 RESID 114 (L): CA 57.133 57.133 58.064 -0.931 RESID 114 (L): CB 40.909 40.909 41.804 -0.895 RESID 114 (L): H 8.639 8.639 7.675 0.964 RESID 115 (Q): N 117.666 117.666 116.378 1.288 RESID 115 (Q): HA 4.023 4.023 3.939 0.084 RESID 115 (Q): CA 58.386 58.386 58.508 -0.122 RESID 115 (Q): CB 28.538 28.538 28.558 -0.020 RESID 115 (Q): H 8.167 8.167 8.430 -0.263 RESID 116 (E): N 115.380 115.380 117.098 -1.718 RESID 116 (E): HA 4.322 4.322 4.298 0.024 RESID 116 (E): CA 57.062 57.062 56.664 0.398 RESID 116 (E): CB 30.715 30.715 31.107 -0.392 RESID 116 (E): H 7.448 7.448 7.691 -0.243 RESID 117 (N): N 119.831 119.831 118.256 1.575 RESID 117 (N): HA 5.065 5.065 5.007 0.058 RESID 117 (N): CA 52.185 52.185 52.255 -0.070 RESID 117 (N): CB 38.246 38.246 39.504 -1.258 RESID 117 (N): H 7.632 7.632 7.991 -0.359 RESID 118 (T): N 111.041 111.041 114.787 -3.746 RESID 118 (T): HA 4.317 4.317 4.031 0.286 RESID 118 (T): CA 64.081 64.081 64.643 -0.562 RESID 118 (T): CB 68.767 68.767 68.338 0.429 RESID 118 (T): H 8.054 8.054 7.878 0.176 RESID 119 (H): N 120.403 120.403 116.410 3.993 RESID 119 (H): HA 4.289 4.289 4.661 -0.372 RESID 119 (H): CA 56.601 56.601 55.538 1.063 RESID 119 (H): CB 30.320 30.320 28.904 1.416 RESID 119 (H): H 9.248 9.248 8.236 1.012 RESID 120 (V): N 120.001 120.001 119.071 0.930 RESID 120 (V): HA 4.526 4.526 4.545 -0.019 RESID 120 (V): CA 61.890 61.890 60.621 1.268 RESID 120 (V): CB 32.995 32.995 34.260 -1.265 RESID 120 (V): H 7.379 7.379 7.342 0.037 RESID 121 (R): N 125.312 125.312 125.047 0.265 RESID 121 (R): HA 4.810 4.810 4.554 0.256 RESID 121 (R): CA 53.067 53.067 53.964 -0.897 RESID 121 (R): CB 30.580 30.580 32.438 -1.858 RESID 121 (R): H 8.775 8.775 8.185 0.589 RESID 122 (L): N 125.483 125.483 124.720 0.763 RESID 122 (L): HA 5.160 5.160 4.855 0.305 RESID 122 (L): CA 53.301 53.301 53.648 -0.347 RESID 122 (L): CB 46.672 46.672 44.251 2.421 RESID 122 (L): H 9.345 9.345 8.552 0.793 RESID 123 (R): N 127.748 127.748 125.521 2.227 RESID 123 (R): HA 4.736 4.736 4.473 0.263 RESID 123 (R): CA 54.167 54.167 54.573 -0.406 RESID 123 (R): CB 32.812 32.812 32.127 0.685 RESID 123 (R): H 9.053 9.053 8.248 0.805 RESID 124 (I): N 123.665 123.665 123.975 -0.310 RESID 124 (I): HA 4.442 4.442 4.426 0.016 RESID 124 (I): CA 60.759 60.759 60.420 0.339 RESID 124 (I): CB 41.893 41.893 40.697 1.196 RESID 124 (I): H 9.019 9.019 8.557 0.462 RESID 125 (F): N 126.320 126.320 126.566 -0.246 RESID 125 (F): HA 5.165 5.165 5.427 -0.262 RESID 125 (F): CA 55.914 55.914 55.589 0.325 RESID 125 (F): CB 40.819 40.819 40.143 0.676 RESID 125 (F): H 9.359 9.359 8.146 1.213 RESID 126 (A): N 124.526 124.526 127.642 -3.116 RESID 126 (A): HA 5.816 5.816 4.945 0.871 RESID 126 (A): CA 48.870 48.870 51.199 -2.329 RESID 126 (A): CB 20.334 20.334 18.988 1.346 RESID 126 (A): H 9.091 9.091 8.498 0.593 RESID 127 (A): N 126.272 126.272 129.125 -2.853 RESID 127 (A): HA 4.751 4.751 4.457 0.294 RESID 127 (A): CA 55.468 55.468 53.745 1.723 RESID 127 (A): CB 19.605 19.605 19.737 -0.132 RESID 127 (A): H 9.049 9.049 9.170 -0.121 RESID 128 (R): N 108.570 108.570 117.963 -9.393 RESID 128 (R): CA 54.414 54.414 54.747 -0.333 RESID 128 (R): CB 37.206 37.206 33.299 3.907 RESID 128 (R): H 6.741 6.741 7.581 -0.840 RESID 129 (I): N 121.285 121.285 124.563 -3.278 RESID 129 (I): HA 4.291 4.291 4.206 0.085 RESID 129 (I): CA 60.867 60.867 60.757 0.110 RESID 129 (I): CB 38.829 38.829 38.279 0.550 RESID 129 (I): H 8.340 8.340 8.295 0.045 RESID 130 (Y): N 130.143 130.143 126.230 3.913 RESID 130 (Y): HA 5.335 5.335 4.345 0.990 RESID 130 (Y): CA 56.926 56.926 57.661 -0.735 RESID 130 (Y): CB 38.163 38.163 40.837 -2.674 RESID 130 (Y): H 8.870 8.870 8.237 0.633 RESID 131 (D): N 123.662 123.662 121.611 2.051 RESID 131 (D): HA 3.667 3.667 4.931 -1.264 RESID 131 (D): CA 54.713 54.713 52.722 1.991 RESID 131 (D): CB 38.901 38.901 42.538 -3.637 RESID 131 (D): H 8.123 8.123 8.180 -0.057 RESID 132 (Y): N 116.852 116.852 119.965 -3.113 RESID 132 (Y): HA 3.915 3.915 4.824 -0.909 RESID 132 (Y): CA 59.468 59.468 58.847 0.621 RESID 132 (Y): CB 39.037 39.037 39.626 -0.589 RESID 132 (Y): H 6.448 6.448 8.763 -2.315 RESID 133 (D): N 116.930 116.930 117.630 -0.700 RESID 133 (D): CA 50.165 50.165 52.103 -1.938 RESID 133 (D): CB 42.782 42.782 42.757 0.025 RESID 133 (D): H 7.005 7.005 7.888 -0.883 RESID 134 (P): HA 4.103 4.103 4.550 -0.447 RESID 134 (P): CA 63.701 63.701 64.131 -0.430 RESID 134 (P): CB 32.090 32.090 32.023 0.067 RESID 135 (L): N 120.252 120.252 121.114 -0.862 RESID 135 (L): HA 4.698 4.698 4.033 0.665 RESID 135 (L): CA 54.381 54.381 56.648 -2.267 RESID 135 (L): CB 39.744 39.744 41.369 -1.625 RESID 135 (L): H 8.456 8.456 8.072 0.384 RESID 136 (Y): N 117.432 117.432 117.908 -0.476 RESID 136 (Y): HA 4.061 4.061 4.090 -0.029 RESID 136 (Y): CA 61.058 61.058 58.883 2.175 RESID 136 (Y): CB 37.580 37.580 37.057 0.523 RESID 136 (Y): H 8.028 8.028 7.825 0.203 RESID 137 (K): N 122.000 122.000 119.540 2.460 RESID 137 (K): CA 60.299 60.299 59.277 1.022 RESID 137 (K): CB 30.798 30.798 31.811 -1.013 RESID 137 (K): H 7.503 7.503 7.635 -0.132 RESID 138 (E): N 121.833 121.833 118.884 2.949 RESID 138 (E): CA 59.841 59.841 59.359 0.482 RESID 138 (E): CB 27.469 27.469 29.169 -1.700 RESID 138 (E): H 8.752 8.752 8.178 0.574 RESID 139 (A): N 119.592 119.592 122.195 -2.603 RESID 139 (A): HA 3.846 3.846 3.979 -0.133 RESID 139 (A): CA 55.140 55.140 55.263 -0.123 RESID 139 (A): CB 20.255 20.255 18.445 1.810 RESID 139 (A): H 7.682 7.682 7.517 0.165 RESID 140 (L): N 116.268 116.268 118.953 -2.685 RESID 140 (L): CA 58.193 58.193 58.137 0.056 RESID 140 (L): CB 41.095 41.095 41.525 -0.430 RESID 140 (L): H 7.175 7.175 7.591 -0.416 RESID 141 (Q): N 117.550 117.550 118.330 -0.780 RESID 141 (Q): HA 3.719 3.719 3.941 -0.222 RESID 141 (Q): CA 59.051 59.051 58.556 0.495 RESID 141 (Q): CB 27.594 27.594 28.384 -0.789 RESID 141 (Q): H 8.322 8.322 7.522 0.800 RESID 142 (M): N 118.520 118.520 119.464 -0.944 RESID 142 (M): HA 4.135 4.135 3.978 0.157 RESID 142 (M): CA 59.051 59.051 59.016 0.035 RESID 142 (M): CB 33.170 33.170 32.527 0.643 RESID 142 (M): H 8.241 8.241 8.321 -0.080 RESID 143 (L): N 118.659 118.659 119.316 -0.657 RESID 143 (L): HA 4.292 4.292 4.018 0.274 RESID 143 (L): CA 58.115 58.115 57.613 0.502 RESID 143 (L): CB 41.377 41.377 41.817 -0.440 RESID 143 (L): H 7.932 7.932 7.714 0.218 RESID 144 (R): N 121.294 121.294 119.368 1.926 RESID 144 (R): HA 4.426 4.426 3.919 0.507 RESID 144 (R): CA 58.989 58.989 58.770 0.219 RESID 144 (R): CB 28.108 28.108 29.682 -1.574 RESID 144 (R): H 7.968 7.968 7.950 0.018 RESID 145 (D): N 122.553 122.553 118.276 4.277 RESID 145 (D): HA 4.429 4.429 4.554 -0.125 RESID 145 (D): CA 56.578 56.578 56.006 0.572 RESID 145 (D): CB 39.590 39.590 41.292 -1.702 RESID 145 (D): H 8.868 8.868 7.842 1.026 RESID 146 (A): N 120.102 120.102 120.528 -0.426 RESID 146 (A): HA 4.418 4.418 4.293 0.124 RESID 146 (A): CA 52.034 52.034 52.684 -0.651 RESID 146 (A): CB 19.295 19.295 19.602 -0.307 RESID 146 (A): H 7.737 7.737 8.078 -0.341 RESID 147 (G): N 105.039 105.039 105.498 -0.459 RESID 147 (G): CA 44.864 44.864 44.711 0.153 RESID 147 (G): H 7.966 7.966 7.992 -0.026 RESID 148 (A): N 124.181 124.181 122.393 1.788 RESID 148 (A): HA 4.689 4.689 4.281 0.408 RESID 148 (A): CA 51.459 51.459 51.653 -0.194 RESID 148 (A): CB 18.479 18.479 19.817 -1.339 RESID 148 (A): H 8.051 8.051 7.219 0.832 RESID 149 (Q): N 122.185 122.185 118.760 3.425 RESID 149 (Q): HA 4.439 4.439 4.562 -0.123 RESID 149 (Q): CA 54.955 54.955 54.840 0.115 RESID 149 (Q): CB 29.421 29.421 30.563 -1.142 RESID 149 (Q): H 7.953 7.953 8.039 -0.086 RESID 150 (V): N 127.399 127.399 125.496 1.903 RESID 150 (V): HA 4.752 4.752 4.731 0.021 RESID 150 (V): CA 61.439 61.439 60.732 0.707 RESID 150 (V): CB 33.178 33.178 31.955 1.223 RESID 150 (V): H 8.658 8.658 8.485 0.173 RESID 151 (S): N 120.616 120.616 122.371 -1.755 RESID 151 (S): HA 5.179 5.179 4.881 0.298 RESID 151 (S): CA 56.981 56.981 57.202 -0.221 RESID 151 (S): CB 66.538 66.538 66.433 0.105 RESID 151 (S): H 8.737 8.737 8.424 0.313 RESID 152 (I): N 123.180 123.180 121.215 1.965 RESID 152 (I): HA 5.147 5.147 4.550 0.598 RESID 152 (I): CA 56.518 56.518 60.551 -4.033 RESID 152 (I): CB 37.080 37.080 38.551 -1.471 RESID 152 (I): H 8.672 8.672 8.535 0.137 RESID 153 (M): N 123.477 123.477 128.116 -4.639 RESID 153 (M): HA 3.886 3.886 4.437 -0.551 RESID 153 (M): CA 59.053 59.053 56.781 2.272 RESID 153 (M): CB 34.793 34.793 33.273 1.520 RESID 153 (M): H 8.314 8.314 8.256 0.058 RESID 154 (T): N 117.621 117.621 114.559 3.062 RESID 154 (T): HA 4.951 4.951 4.722 0.229 RESID 154 (T): CA 60.436 60.436 59.877 0.559 RESID 154 (T): CB 72.370 72.370 72.014 0.356 RESID 154 (T): H 9.630 9.630 8.071 1.559 RESID 155 (Y): N 121.751 121.751 122.270 -0.519 RESID 155 (Y): HA 4.099 4.099 4.294 -0.195 RESID 155 (Y): CA 64.439 64.439 61.788 2.651 RESID 155 (Y): CB 39.286 39.286 38.046 1.240 RESID 155 (Y): H 9.769 9.769 9.065 0.704 RESID 156 (D): N 115.555 115.555 116.398 -0.843 RESID 156 (D): HA 4.108 4.108 3.957 0.151 RESID 156 (D): CA 58.260 58.260 58.118 0.142 RESID 156 (D): CB 40.618 40.618 39.983 0.635 RESID 156 (D): H 8.230 8.230 8.836 -0.606 RESID 157 (E): N 117.678 117.678 119.233 -1.555 RESID 157 (E): HA 3.870 3.870 4.146 -0.276 RESID 157 (E): CA 60.507 60.507 58.862 1.645 RESID 157 (E): CB 31.048 31.048 29.343 1.705 RESID 157 (E): H 7.470 7.470 7.701 -0.231 RESID 158 (F): N 119.869 119.869 120.909 -1.040 RESID 158 (F): HA 3.829 3.829 4.196 -0.367 RESID 158 (F): CA 62.776 62.776 61.766 1.010 RESID 158 (F): CB 39.907 39.907 38.936 0.971 RESID 158 (F): H 8.077 8.077 8.249 -0.172 RESID 159 (K): N 118.859 118.859 119.651 -0.792 RESID 159 (K): HA 3.917 3.917 3.855 0.062 RESID 159 (K): CA 59.231 59.231 59.948 -0.717 RESID 159 (K): CB 31.963 31.963 32.369 -0.406 RESID 159 (K): H 8.273 8.273 8.047 0.226 RESID 160 (H): N 115.889 115.889 119.614 -3.725 RESID 160 (H): HA 4.159 4.159 4.261 -0.102 RESID 160 (H): CA 59.981 59.981 58.857 1.124 RESID 160 (H): CB 27.930 27.930 29.428 -1.498 RESID 160 (H): H 7.695 7.695 7.704 -0.009 RESID 161 (C): N 118.188 118.188 118.146 0.042 RESID 161 (C): HA 3.789 3.789 3.014 0.775 RESID 161 (C): CA 63.794 63.794 62.894 0.900 RESID 161 (C): CB 27.886 27.886 26.583 1.303 RESID 161 (C): H 7.885 7.885 7.852 0.033 RESID 162 (W): N 122.741 122.741 121.855 0.886 RESID 162 (W): HA 3.764 3.764 3.471 0.293 RESID 162 (W): CA 59.717 59.717 59.309 0.408 RESID 162 (W): CB 28.593 28.593 29.008 -0.415 RESID 162 (W): H 8.040 8.040 7.828 0.212 RESID 163 (D): N 113.796 113.796 118.693 -4.897 RESID 163 (D): HA 4.126 4.126 3.864 0.262 RESID 163 (D): CA 56.929 56.929 56.499 0.430 RESID 163 (D): CB 40.535 40.535 40.078 0.457 RESID 163 (D): H 8.319 8.319 8.050 0.269 RESID 164 (T): N 112.008 112.008 114.213 -2.205 RESID 164 (T): HA 3.803 3.803 4.030 -0.227 RESID 164 (T): CA 65.164 65.164 64.329 0.835 RESID 164 (T): CB 70.171 70.171 68.988 1.183 RESID 164 (T): H 7.494 7.494 7.823 -0.329 RESID 165 (F): N 115.079 115.079 117.279 -2.200 RESID 165 (F): HA 4.535 4.535 4.594 -0.059 RESID 165 (F): CA 57.969 57.969 57.290 0.679 RESID 165 (F): CB 40.368 40.368 40.938 -0.570 RESID 165 (F): H 8.235 8.235 7.291 0.944 RESID 166 (V): N 118.432 118.432 118.959 -0.527 RESID 166 (V): HA 4.025 4.025 4.343 -0.318 RESID 166 (V): CA 61.001 61.001 59.282 1.720 RESID 166 (V): CB 31.355 31.355 33.650 -2.295 RESID 166 (V): H 6.838 6.838 7.334 -0.496 RESID 167 (D): N 126.263 126.263 127.828 -1.565 RESID 167 (D): HA 3.848 3.848 4.501 -0.653 RESID 167 (D): CA 51.630 51.630 54.057 -2.427 RESID 167 (D): CB 38.080 38.080 39.876 -1.796 RESID 167 (D): H 8.498 8.498 8.796 -0.298 RESID 168 (H): N 119.890 119.890 119.296 0.594 RESID 168 (H): HA 4.346 4.346 4.181 0.165 RESID 168 (H): CA 56.575 56.575 59.019 -2.444 RESID 168 (H): CB 32.462 32.462 30.195 2.268 RESID 168 (H): H 6.977 6.977 7.910 -0.933 RESID 169 (Q): N 119.254 119.254 115.383 3.871 RESID 169 (Q): HA 3.723 3.723 4.000 -0.277 RESID 169 (Q): CA 56.770 56.770 56.727 0.043 RESID 169 (Q): CB 26.521 26.521 27.274 -0.753 RESID 169 (Q): H 9.126 9.126 8.978 0.148 RESID 170 (G): N 111.911 111.911 101.612 10.299 RESID 170 (G): CA 44.824 44.824 44.483 0.341 RESID 170 (G): H 11.556 11.556 5.281 6.275 RESID 171 (C): N 123.390 123.390 121.326 2.064 RESID 171 (C): HA 4.716 4.716 4.984 -0.268 RESID 171 (C): CA 57.785 57.785 55.849 1.936 RESID 171 (C): CB 27.904 27.904 28.974 -1.071 RESID 171 (C): H 8.044 8.044 6.919 1.125 RESID 172 (P): HA 4.618 4.618 4.796 -0.178 RESID 172 (P): CA 61.858 61.858 62.621 -0.763 RESID 172 (P): CB 32.529 32.529 32.394 0.135 RESID 173 (F): N 121.101 121.101 121.248 -0.147 RESID 173 (F): HA 2.656 2.656 4.191 -1.535 RESID 173 (F): CA 57.541 57.541 56.322 1.219 RESID 173 (F): CB 38.746 38.746 38.907 -0.161 RESID 173 (F): H 8.842 8.842 7.459 1.383 RESID 174 (Q): N 129.493 129.493 126.630 2.863 RESID 174 (Q): HA 4.317 4.317 4.068 0.249 RESID 174 (Q): CA 50.795 50.795 52.509 -1.714 RESID 174 (Q): CB 29.097 29.097 28.470 0.627 RESID 174 (Q): H 7.250 7.250 7.959 -0.709 RESID 175 (P): HA 2.914 2.914 3.727 -0.813 RESID 175 (P): CA 62.423 62.423 62.580 -0.157 RESID 176 (W): N 118.133 118.133 123.733 -5.600 RESID 176 (W): HA 4.633 4.633 4.682 -0.049 RESID 176 (W): CA 55.162 55.162 54.487 0.675 RESID 176 (W): CB 28.889 28.889 29.236 -0.347 RESID 176 (W): H 5.591 5.591 6.905 -1.315 RESID 177 (D): N 121.814 121.814 121.629 0.185 RESID 177 (D): HA 4.397 4.397 4.612 -0.215 RESID 177 (D): CA 56.172 56.172 55.016 1.156 RESID 177 (D): CB 40.675 40.675 40.525 0.150 RESID 177 (D): H 8.848 8.848 8.558 0.290 RESID 178 (G): N 111.875 111.875 111.932 -0.057 RESID 178 (G): CA 45.666 45.666 45.049 0.617 RESID 178 (G): H 8.987 8.987 8.274 0.713 RESID 179 (L): N 121.470 121.470 122.668 -1.198 RESID 179 (L): HA 4.488 4.488 4.368 0.120 RESID 179 (L): CA 60.782 60.782 58.524 2.258 RESID 179 (L): CB 42.229 42.229 41.982 0.247 RESID 179 (L): H 7.148 7.148 7.658 -0.510 RESID 180 (D): N 119.476 119.476 119.374 0.102 RESID 180 (D): HA 4.492 4.492 4.364 0.128 RESID 180 (D): CA 57.939 57.939 58.286 -0.347 RESID 180 (D): CB 40.713 40.713 40.379 0.334 RESID 180 (D): H 8.874 8.874 8.673 0.201 RESID 181 (E): N 122.379 122.379 119.560 2.819 RESID 181 (E): HA 4.012 4.012 3.985 0.027 RESID 181 (E): CA 59.969 59.969 59.962 0.007 RESID 181 (E): CB 28.926 28.926 29.400 -0.474 RESID 181 (E): H 8.712 8.712 8.713 -0.001 RESID 182 (H): N 118.572 118.572 117.800 0.772 RESID 182 (H): HA 4.754 4.754 4.302 0.452 RESID 182 (H): CA 59.029 59.029 59.024 0.005 RESID 182 (H): CB 28.848 28.848 29.462 -0.614 RESID 182 (H): H 8.854 8.854 8.336 0.518 RESID 183 (S): N 116.329 116.329 114.932 1.397 RESID 183 (S): HA 4.554 4.554 4.123 0.431 RESID 183 (S): CA 63.604 63.604 62.330 1.274 RESID 183 (S): CB 65.216 65.216 63.085 2.131 RESID 183 (S): H 8.665 8.665 8.463 0.202 RESID 184 (Q): N 122.215 122.215 120.360 1.855 RESID 184 (Q): HA 4.247 4.247 4.182 0.065 RESID 184 (Q): CA 58.960 58.960 58.756 0.204 RESID 184 (Q): CB 28.935 28.935 28.455 0.480 RESID 184 (Q): H 8.714 8.714 8.385 0.329 RESID 185 (A): N 124.432 124.432 123.278 1.154 RESID 185 (A): HA 4.284 4.284 4.125 0.159 RESID 185 (A): CA 55.469 55.469 55.189 0.280 RESID 185 (A): CB 18.374 18.374 18.321 0.053 RESID 185 (A): H 8.258 8.258 8.077 0.181 RESID 186 (L): N 119.941 119.941 118.641 1.300 RESID 186 (L): HA 4.212 4.212 3.917 0.295 RESID 186 (L): CA 58.216 58.216 57.922 0.294 RESID 186 (L): CB 42.764 42.764 41.529 1.236 RESID 186 (L): H 8.953 8.953 8.530 0.423 RESID 187 (S): N 116.987 116.987 114.237 2.750 RESID 187 (S): HA 4.039 4.039 4.150 -0.111 RESID 187 (S): CA 63.302 63.302 61.856 1.446 RESID 187 (S): CB 62.760 62.760 62.168 0.592 RESID 187 (S): H 8.935 8.935 8.670 0.265 RESID 188 (G): N 110.215 110.215 110.398 -0.183 RESID 188 (G): CA 47.154 47.154 46.521 0.633 RESID 188 (G): H 8.228 8.228 7.823 0.405 RESID 189 (R): N 122.994 122.994 122.593 0.401 RESID 189 (R): HA 4.237 4.237 3.984 0.253 RESID 189 (R): CA 59.559 59.559 58.977 0.582 RESID 189 (R): CB 30.395 30.395 29.819 0.576 RESID 189 (R): H 7.838 7.838 7.560 0.278 RESID 190 (L): N 119.765 119.765 120.423 -0.658 RESID 190 (L): HA 4.238 4.238 3.978 0.260 RESID 190 (L): CA 58.219 58.219 58.239 -0.020 RESID 190 (L): CB 41.242 41.242 41.877 -0.635 RESID 190 (L): H 8.791 8.791 7.882 0.909 RESID 191 (R): N 118.427 118.427 117.721 0.706 RESID 191 (R): HA 4.043 4.043 3.970 0.073 RESID 191 (R): CA 59.782 59.782 58.989 0.793 RESID 191 (R): CB 30.191 30.191 30.197 -0.006 RESID 191 (R): H 8.305 8.305 8.051 0.254 RESID 192 (A): N 119.414 119.414 121.014 -1.600 RESID 192 (A): HA 4.217 4.217 4.486 -0.269 RESID 192 (A): CA 54.716 54.716 53.517 1.199 RESID 192 (A): CB 18.165 18.165 19.962 -1.797 RESID 192 (A): H 7.414 7.414 7.279 0.135 RESID 193 (I): N 118.949 118.949 118.951 -0.002 RESID 193 (I): HA 3.770 3.770 3.805 -0.035 RESID 193 (I): CA 64.838 64.838 63.936 0.902 RESID 193 (I): CB 39.446 39.446 38.228 1.218 RESID 193 (I): H 7.896 7.896 8.034 -0.139 RESID 194 (L): N 116.435 116.435 117.583 -1.148 RESID 194 (L): HA 4.273 4.273 4.272 0.001 RESID 194 (L): CA 55.713 55.713 55.612 0.101 RESID 194 (L): CB 40.471 40.471 42.801 -2.330 RESID 194 (L): H 8.296 8.296 8.010 0.286 RESID 195 (Q): N 118.580 118.580 117.682 0.898 RESID 195 (Q): HA 4.335 4.335 4.451 -0.116 RESID 195 (Q): CA 56.417 56.417 54.474 1.943 RESID 195 (Q): CB 28.598 28.598 30.221 -1.623 RESID 195 (Q): H 7.921 7.921 7.420 0.501 RESID 196 (N): N 118.941 118.941 122.418 -3.477 RESID 196 (N): HA 4.702 4.702 4.502 0.200 RESID 196 (N): CA 53.450 53.450 54.409 -0.959 RESID 196 (N): CB 38.825 38.825 39.043 -0.218 RESID 196 (N): H 8.078 8.078 8.545 -0.467 RESID 197 (Q): N 120.984 120.984 122.533 -1.549 RESID 197 (Q): HA 4.356 4.356 4.439 -0.083 RESID 197 (Q): CA 56.166 56.166 55.379 0.787 RESID 197 (Q): CB 29.496 29.496 30.234 -0.738 RESID 197 (Q): H 8.526 8.526 8.358 0.168 RESID 198 (G): N 109.565 109.565 108.126 1.439 RESID 198 (G): CA 45.384 45.384 44.996 0.388 RESID 198 (G): H 8.467 8.467 8.652 -0.185 N HA C CA CB H RESID 3 (A): 3.243 -0.058 ----- 0.578 0.119 -0.040 RESID 4 (S): 1.811 0.085 ----- -0.329 1.038 0.539 RESID 5 (P): ----- 0.067 ----- -0.390 -0.183 ----- RESID 6 (A): -1.553 -0.021 ----- 0.395 -0.287 -0.079 RESID 7 (S): -0.373 0.204 ----- -0.612 1.145 0.013 RESID 8 (G): 2.633 ----- ----- 0.102 ----- -0.027 RESID 9 (P): ----- 0.001 ----- 0.599 1.417 ----- RESID 10 (R): -1.552 -0.214 ----- 1.352 -2.003 0.394 RESID 11 (H): ----- 0.172 ----- 0.196 1.145 ----- RESID 12 (L): -1.346 ----- ----- 0.079 0.726 0.444 RESID 13 (M): 1.211 -0.286 ----- -1.228 1.942 0.548 RESID 14 (D): -1.861 -0.478 ----- -1.854 0.588 -0.115 RESID 15 (P): ----- -0.282 ----- 0.230 -0.432 ----- RESID 16 (H): -1.117 -0.113 ----- -1.133 -0.530 0.026 RESID 17 (I): 3.983 -0.132 ----- -1.716 -0.807 -0.612 RESID 18 (F): -0.352 0.012 ----- 0.499 0.401 -0.721 RESID 19 (T): 0.409 -0.285 ----- 0.371 0.254 0.487 RESID 20 (S): -4.257 0.061 ----- -0.127 1.002 -0.351 RESID 21 (N): -3.921 0.265 ----- 1.199 3.216 -0.638 RESID 22 (F): 4.414 -0.278 ----- -0.458 -1.226 0.581 RESID 23 (N): -4.807 0.064 ----- -0.440 -2.047 -1.558 RESID 24 (N): 7.436 0.153 ----- -0.707 -0.033 -0.831 RESID 25 (G): -3.648 ----- ----- -0.147 ----- 0.226 RESID 26 (I): 4.208 -0.004 ----- -0.362 2.160 -0.433 RESID 27 (G): 6.143 ----- ----- 0.920 ----- 0.341 RESID 28 (R): -1.734 ----- ----- -2.765 ----- -0.891 RESID 29 (H): ----- ----- ----- 1.378 -2.702 0.194 RESID 30 (K): 0.078 -0.024 ----- 1.143 2.149 0.030 RESID 31 (T): 3.971 0.696 ----- 0.370 ----- 0.785 RESID 32 (Y): -1.282 0.241 ----- -0.530 2.185 -0.195 RESID 33 (L): -0.672 -0.296 ----- 1.246 1.779 1.015 RESID 34 (C): -0.152 -0.045 ----- 1.930 -0.150 0.610 RESID 35 (Y): 3.370 0.596 ----- -0.558 1.789 0.528 RESID 36 (E): -7.016 0.571 ----- 0.426 0.582 0.252 RESID 37 (V): -3.046 0.395 ----- 1.735 0.475 0.100 RESID 38 (E): -0.684 0.156 ----- -0.445 1.997 0.764 RESID 39 (R): -0.915 1.058 ----- -0.133 0.780 0.944 RESID 40 (L): 1.299 0.537 ----- -0.905 -0.701 0.888 RESID 41 (D): 0.910 0.112 ----- -0.703 -0.255 0.387 RESID 42 (N): 0.542 0.055 ----- 0.253 -0.225 0.078 RESID 43 (G): 3.695 ----- ----- -0.471 ----- 0.042 RESID 44 (T): -3.659 0.046 ----- -0.382 0.817 0.092 RESID 45 (S): -3.219 0.144 ----- 0.069 0.253 0.002 RESID 46 (V): 1.598 0.017 ----- 0.246 -1.420 0.703 RESID 47 (K): 0.649 -0.465 ----- 2.110 -0.661 0.511 RESID 48 (M): 1.190 0.553 ----- -0.642 -2.054 0.176 RESID 49 (D): 2.864 -0.194 ----- 0.629 -0.061 -0.124 RESID 50 (Q): -2.017 ----- ----- ----- ----- 0.566 RESID 51 (H): ----- 0.432 ----- -1.915 ----- -0.497 RESID 52 (R): -3.195 0.682 ----- -0.033 0.678 0.138 RESID 53 (G): 2.810 ----- ----- 0.358 ----- 0.189 RESID 54 (F): -2.320 0.579 ----- -0.811 2.727 0.438 RESID 55 (L): 3.408 -0.067 ----- 0.397 1.265 1.190 RESID 56 (H): -2.008 0.155 ----- 0.153 0.136 0.440 RESID 57 (N): -1.022 -0.144 ----- 1.688 -1.035 0.744 RESID 58 (Q): 5.069 0.619 ----- -3.240 1.952 0.842 RESID 59 (A): ----- 0.270 ----- -0.969 1.566 ----- RESID 60 (K): -1.598 -0.696 ----- 0.624 0.576 -0.193 RESID 61 (N): -0.548 -0.544 ----- 0.310 0.453 -0.143 RESID 62 (L): 5.125 -0.451 ----- 0.795 -0.838 1.364 RESID 63 (L): 0.351 0.008 ----- 0.187 -0.389 0.151 RESID 64 (C): -3.369 -0.401 ----- -1.521 0.064 -0.949 RESID 65 (G): -0.677 ----- ----- 0.085 ----- -0.338 RESID 66 (F): 0.336 -0.337 ----- -3.104 0.594 0.045 RESID 67 (Y): 6.435 -0.107 ----- 0.891 -0.300 1.106 RESID 69 (R): 1.553 ----- ----- 2.344 -0.317 0.313 RESID 70 (H): 8.811 0.358 ----- 0.508 1.793 0.854 RESID 71 (A): 3.124 -0.806 ----- 1.480 -0.910 -0.093 RESID 72 (E): 0.459 -1.006 ----- 1.233 -1.269 4.359 RESID 73 (L): -4.523 -0.644 ----- -1.595 -2.258 -1.538 RESID 74 (R): -0.754 ----- ----- 0.053 -1.068 0.134 RESID 75 (F): 0.727 -0.684 ----- 2.455 -1.316 0.471 RESID 76 (L): -1.348 0.344 ----- 0.761 -2.041 -0.381 RESID 77 (D): -1.649 -0.109 ----- -0.815 -0.457 0.343 RESID 78 (L): -0.162 0.020 ----- -1.277 1.398 0.144 RESID 79 (V): -1.609 -0.432 ----- 0.103 0.646 -1.494 RESID 80 (P): ----- -0.297 ----- 0.859 -1.341 ----- RESID 81 (S): 1.127 0.019 ----- 0.034 0.044 0.029 RESID 82 (L): 0.437 -0.634 ----- -0.033 -3.314 0.024 RESID 83 (Q): -6.290 -0.128 ----- 0.105 -0.442 -0.333 RESID 84 (L): -0.652 -0.349 ----- -1.891 -3.217 0.578 RESID 85 (D): 3.310 -0.183 ----- -0.571 1.796 0.094 RESID 86 (P): ----- 0.516 ----- -0.282 -0.259 ----- RESID 87 (A): 2.023 0.315 ----- -1.435 0.624 0.580 RESID 88 (Q): 5.432 -0.001 ----- -0.908 -3.081 0.464 RESID 89 (I): -0.952 0.015 ----- 0.668 0.949 -0.178 RESID 90 (Y): -0.044 0.220 ----- -0.911 -0.712 0.373 RESID 91 (R): 0.306 0.596 ----- -1.047 0.295 0.647 RESID 92 (V): 4.287 0.039 ----- -0.314 0.336 0.877 RESID 93 (T): -0.245 0.476 ----- -0.486 0.576 0.129 RESID 94 (W): -3.374 0.305 ----- -2.551 2.598 -0.237 RESID 95 (F): -0.781 0.603 ----- -0.720 -1.354 0.583 RESID 96 (I): 3.536 0.553 ----- -1.281 4.401 1.348 RESID 97 (S): 5.586 -1.288 ----- 2.094 -0.450 0.566 RESID 98 (W): -7.047 0.164 ----- -2.975 3.479 -1.310 RESID 99 (S): -4.455 ----- ----- -0.447 -1.811 0.217 RESID 100 (P): ----- ----- ----- -1.938 2.556 ----- RESID 101 (C): 7.361 ----- ----- -0.030 0.416 0.549 RESID 102 (F): -8.668 ----- ----- 3.775 -1.900 1.285 RESID 103 (S): -4.450 -0.505 ----- 0.705 -2.865 1.800 RESID 104 (W): -6.044 -1.115 ----- 1.068 -1.127 -0.625 RESID 105 (G): -2.330 ----- ----- -0.873 ----- -1.316 RESID 106 (C): -0.768 -1.280 ----- 6.516 2.394 -1.144 RESID 107 (A): -4.700 -0.224 ----- 1.750 0.337 0.064 RESID 108 (G): -3.566 ----- ----- -0.269 ----- 0.645 RESID 109 (E): 0.998 0.083 ----- 0.382 0.692 0.213 RESID 110 (V): 1.952 -0.045 ----- 1.250 -0.303 1.165 RESID 111 (R): 0.135 -0.137 ----- 0.466 -0.382 0.521 RESID 112 (A): -1.870 0.104 ----- 0.427 -0.029 -0.364 RESID 113 (F): -0.208 0.207 ----- -0.036 0.350 0.439 RESID 114 (L): 0.245 0.003 ----- -0.931 -0.895 0.964 RESID 115 (Q): 1.288 0.084 ----- -0.122 -0.020 -0.263 RESID 116 (E): -1.718 0.024 ----- 0.398 -0.392 -0.243 RESID 117 (N): 1.575 0.058 ----- -0.070 -1.258 -0.359 RESID 118 (T): -3.746 0.286 ----- -0.562 0.429 0.176 RESID 119 (H): 3.993 -0.372 ----- 1.063 1.416 1.012 RESID 120 (V): 0.930 -0.019 ----- 1.268 -1.265 0.037 RESID 121 (R): 0.265 0.256 ----- -0.897 -1.858 0.589 RESID 122 (L): 0.763 0.305 ----- -0.347 2.421 0.793 RESID 123 (R): 2.227 0.263 ----- -0.406 0.685 0.805 RESID 124 (I): -0.310 0.016 ----- 0.339 1.196 0.462 RESID 125 (F): -0.246 -0.262 ----- 0.325 0.676 1.213 RESID 126 (A): -3.116 0.871 ----- -2.329 1.346 0.593 RESID 127 (A): -2.853 0.294 ----- 1.723 -0.132 -0.121 RESID 128 (R): -9.393 ----- ----- -0.333 3.907 -0.840 RESID 129 (I): -3.278 0.085 ----- 0.110 0.550 0.045 RESID 130 (Y): 3.913 0.990 ----- -0.735 -2.674 0.633 RESID 131 (D): 2.051 -1.264 ----- 1.991 -3.637 -0.057 RESID 132 (Y): -3.113 -0.909 ----- 0.621 -0.589 -2.315 RESID 133 (D): -0.700 ----- ----- -1.938 0.025 -0.883 RESID 134 (P): ----- -0.447 ----- -0.430 0.067 ----- RESID 135 (L): -0.862 0.665 ----- -2.267 -1.625 0.384 RESID 136 (Y): -0.476 -0.029 ----- 2.175 0.523 0.203 RESID 137 (K): 2.460 ----- ----- 1.022 -1.013 -0.132 RESID 138 (E): 2.949 ----- ----- 0.482 -1.700 0.574 RESID 139 (A): -2.603 -0.133 ----- -0.123 1.810 0.165 RESID 140 (L): -2.685 ----- ----- 0.056 -0.430 -0.416 RESID 141 (Q): -0.780 -0.222 ----- 0.495 -0.789 0.800 RESID 142 (M): -0.944 0.157 ----- 0.035 0.643 -0.080 RESID 143 (L): -0.657 0.274 ----- 0.502 -0.440 0.218 RESID 144 (R): 1.926 0.507 ----- 0.219 -1.574 0.018 RESID 145 (D): 4.277 -0.125 ----- 0.572 -1.702 1.026 RESID 146 (A): -0.426 0.124 ----- -0.651 -0.307 -0.341 RESID 147 (G): -0.459 ----- ----- 0.153 ----- -0.026 RESID 148 (A): 1.788 0.408 ----- -0.194 -1.339 0.832 RESID 149 (Q): 3.425 -0.123 ----- 0.115 -1.142 -0.086 RESID 150 (V): 1.903 0.021 ----- 0.707 1.223 0.173 RESID 151 (S): -1.755 0.298 ----- -0.221 0.105 0.313 RESID 152 (I): 1.965 0.598 ----- -4.033 -1.471 0.137 RESID 153 (M): -4.639 -0.551 ----- 2.272 1.520 0.058 RESID 154 (T): 3.062 0.229 ----- 0.559 0.356 1.559 RESID 155 (Y): -0.519 -0.195 ----- 2.651 1.240 0.704 RESID 156 (D): -0.843 0.151 ----- 0.142 0.635 -0.606 RESID 157 (E): -1.555 -0.276 ----- 1.645 1.705 -0.231 RESID 158 (F): -1.040 -0.367 ----- 1.010 0.971 -0.172 RESID 159 (K): -0.792 0.062 ----- -0.717 -0.406 0.226 RESID 160 (H): -3.725 -0.102 ----- 1.124 -1.498 -0.009 RESID 161 (C): 0.042 0.775 ----- 0.900 1.303 0.033 RESID 162 (W): 0.886 0.293 ----- 0.408 -0.415 0.212 RESID 163 (D): -4.897 0.262 ----- 0.430 0.457 0.269 RESID 164 (T): -2.205 -0.227 ----- 0.835 1.183 -0.329 RESID 165 (F): -2.200 -0.059 ----- 0.679 -0.570 0.944 RESID 166 (V): -0.527 -0.318 ----- 1.720 -2.295 -0.496 RESID 167 (D): -1.565 -0.653 ----- -2.427 -1.796 -0.298 RESID 168 (H): 0.594 0.165 ----- -2.444 2.268 -0.933 RESID 169 (Q): 3.871 -0.277 ----- 0.043 -0.753 0.148 RESID 170 (G): 10.299 ----- ----- 0.341 ----- 6.275 RESID 171 (C): 2.064 -0.268 ----- 1.936 -1.071 1.125 RESID 172 (P): ----- -0.178 ----- -0.763 0.135 ----- RESID 173 (F): -0.147 -1.535 ----- 1.219 -0.161 1.383 RESID 174 (Q): 2.863 0.249 ----- -1.714 0.627 -0.709 RESID 175 (P): ----- -0.813 ----- -0.157 ----- ----- RESID 176 (W): -5.600 -0.049 ----- 0.675 -0.347 -1.315 RESID 177 (D): 0.185 -0.215 ----- 1.156 0.150 0.290 RESID 178 (G): -0.057 ----- ----- 0.617 ----- 0.713 RESID 179 (L): -1.198 0.120 ----- 2.258 0.247 -0.510 RESID 180 (D): 0.102 0.128 ----- -0.347 0.334 0.201 RESID 181 (E): 2.819 0.027 ----- 0.007 -0.474 -0.001 RESID 182 (H): 0.772 0.452 ----- 0.005 -0.614 0.518 RESID 183 (S): 1.397 0.431 ----- 1.274 2.131 0.202 RESID 184 (Q): 1.855 0.065 ----- 0.204 0.480 0.329 RESID 185 (A): 1.154 0.159 ----- 0.280 0.053 0.181 RESID 186 (L): 1.300 0.295 ----- 0.294 1.236 0.423 RESID 187 (S): 2.750 -0.111 ----- 1.446 0.592 0.265 RESID 188 (G): -0.183 ----- ----- 0.633 ----- 0.405 RESID 189 (R): 0.401 0.253 ----- 0.582 0.576 0.278 RESID 190 (L): -0.658 0.260 ----- -0.020 -0.635 0.909 RESID 191 (R): 0.706 0.073 ----- 0.793 -0.006 0.254 RESID 192 (A): -1.600 -0.269 ----- 1.199 -1.797 0.135 RESID 193 (I): -0.002 -0.035 ----- 0.902 1.218 -0.139 RESID 194 (L): -1.148 0.001 ----- 0.101 -2.330 0.286 RESID 195 (Q): 0.898 -0.116 ----- 1.943 -1.623 0.501 RESID 196 (N): -3.477 0.200 ----- -0.959 -0.218 -0.467 RESID 197 (Q): -1.549 -0.083 ----- 0.787 -0.738 0.168 RESID 198 (G): 1.439 ----- ----- 0.388 ----- -0.185 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 182 Average Difference: 0.016 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 193 Average Difference: -0.026 +/- 0.430 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: 1.270 ppm Count: 195 Average Difference: -0.117 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 178 Average Difference: -0.027 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.853 ppm Count: 184 Average Difference: -0.215 +/- 0.828 ppm